From b6d025b34fc24a49d6d981e063592fc5bfe1cd64 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Fri, 13 May 2016 14:48:31 -0400
Subject: [PATCH] Add data and tools.
---
puremd_rc_1003/data/ffield-bio | 431 +
puremd_rc_1003/data/ffield-dna | 384 +
puremd_rc_1003/{environ => data}/ffield.water | 0
puremd_rc_1003/data/script/command.txt | 30 +
puremd_rc_1003/data/script/replicate_geo.awk | 60 +
.../silica-systems/silica-12/ffield.water | 364 +
.../silica-systems/silica-12/parallel_control | 44 +
.../silica-12/parallel_control.111 | 44 +
.../silica-12/parallel_control.112 | 44 +
.../silica-12/parallel_control.122 | 44 +
.../silica-12/parallel_control.222 | 44 +
.../silica-12/parallel_control.223 | 44 +
.../data/silica-systems/silica-6/ffield.water | 364 +
.../silica-6/parallel_control.112 | 44 +
.../silica-6/parallel_control.122 | 44 +
.../silica-6/parallel_control.222 | 44 +
.../data/water-systems/water-10/ffield.water | 364 +
.../water-systems/water-10/parallel_control | 44 +
.../water-10/parallel_control.111 | 44 +
.../water-10/parallel_control.112 | 44 +
.../water-10/parallel_control.122 | 44 +
.../water-10/parallel_control.222 | 44 +
.../water-10/parallel_control.223 | 44 +
.../water-systems/water-10/param.gpu.water | 48 +
.../water-10/param.gpu.water.notab | 48 +
.../data/water-systems/water-25/change.py | 11 +
.../data/water-systems/water-25/ffield.water | 364 +
.../water-25/parallel_control.111 | 44 +
.../water-25/parallel_control.112 | 44 +
.../water-25/parallel_control.122 | 44 +
.../water-25/parallel_control.222 | 44 +
.../water-25/parallel_control.223 | 44 +
.../water-25/parallel_control.233 | 44 +
.../water-25/parallel_control.333 | 44 +
.../water-25/parallel_control.334 | 44 +
.../water-25/parallel_control.344 | 44 +
.../water-25/parallel_control.444 | 44 +
.../water-25/parallel_control.445 | 44 +
.../water-25/parallel_control.temp | 44 +
.../water-25/parallel_control_20.111 | 44 +
.../water-25/parallel_control_20.112 | 44 +
.../water-25/parallel_control_20.122 | 44 +
.../water-25/parallel_control_20.222 | 44 +
.../water-25/parallel_control_20.223 | 44 +
.../water-25/parallel_control_20.223-mod | 44 +
.../water-25/parallel_control_20.233 | 44 +
.../water-25/parallel_control_20.333 | 44 +
.../water-25/parallel_control_20.334 | 44 +
.../water-25/param.gpu.water.111 | 48 +
.../water-25/param.gpu.water.112 | 48 +
.../water-25/param.gpu.water.122 | 48 +
.../water-25/param.gpu.water.222 | 48 +
.../water-25/param.gpu.water.223 | 48 +
.../water-25/param.gpu.water.233 | 48 +
.../water-25/param.gpu.water.333 | 48 +
.../water-25/param.gpu.water.334 | 48 +
.../water-25/param.gpu.water.344 | 48 +
.../water-25/param.gpu.water.444 | 48 +
.../water-25/param.gpu.water.445 | 48 +
.../water-systems/water-25/water_25050_2.cus | 25051 +++++
.../water-25/water_25050_2_111.geo | 25052 +++++
.../data/water-systems/water-6/ffield.water | 364 +
.../water-6/parallel_control.111 | 44 +
.../water-6/parallel_control.112 | 44 +
.../water-6/parallel_control.122 | 44 +
.../water-6/parallel_control.222 | 44 +
.../water-6/parallel_control.223 | 44 +
.../water-systems/water-6/param.gpu.water | 48 +
.../water-systems/water-6/param.gpu.water.100 | 48 +
.../water-6/param.gpu.water.bnvt | 48 +
.../water-6/param.gpu.water.notab | 48 +
.../water-6/param.gpu.water.notab.100 | 48 +
.../water-6/param.gpu.water.notab.1m | 48 +
puremd_rc_1003/data/water_52320.cus | 52322 ++++++++++
puremd_rc_1003/data/water_80000.geo | 80066 ++++++++++++++++
puremd_rc_1003/environ/water_6540.pdb | 13081 ---
puremd_rc_1003/tools/run_sim.py | 51 +
77 files changed, 187994 insertions(+), 13081 deletions(-)
create mode 100755 puremd_rc_1003/data/ffield-bio
create mode 100755 puremd_rc_1003/data/ffield-dna
rename puremd_rc_1003/{environ => data}/ffield.water (100%)
mode change 100644 => 100755
create mode 100644 puremd_rc_1003/data/script/command.txt
create mode 100755 puremd_rc_1003/data/script/replicate_geo.awk
create mode 100644 puremd_rc_1003/data/silica-systems/silica-12/ffield.water
create mode 100644 puremd_rc_1003/data/silica-systems/silica-12/parallel_control
create mode 100644 puremd_rc_1003/data/silica-systems/silica-12/parallel_control.111
create mode 100644 puremd_rc_1003/data/silica-systems/silica-12/parallel_control.112
create mode 100644 puremd_rc_1003/data/silica-systems/silica-12/parallel_control.122
create mode 100644 puremd_rc_1003/data/silica-systems/silica-12/parallel_control.222
create mode 100644 puremd_rc_1003/data/silica-systems/silica-12/parallel_control.223
create mode 100644 puremd_rc_1003/data/silica-systems/silica-6/ffield.water
create mode 100644 puremd_rc_1003/data/silica-systems/silica-6/parallel_control.112
create mode 100644 puremd_rc_1003/data/silica-systems/silica-6/parallel_control.122
create mode 100644 puremd_rc_1003/data/silica-systems/silica-6/parallel_control.222
create mode 100644 puremd_rc_1003/data/water-systems/water-10/ffield.water
create mode 100644 puremd_rc_1003/data/water-systems/water-10/parallel_control
create mode 100644 puremd_rc_1003/data/water-systems/water-10/parallel_control.111
create mode 100644 puremd_rc_1003/data/water-systems/water-10/parallel_control.112
create mode 100644 puremd_rc_1003/data/water-systems/water-10/parallel_control.122
create mode 100644 puremd_rc_1003/data/water-systems/water-10/parallel_control.222
create mode 100644 puremd_rc_1003/data/water-systems/water-10/parallel_control.223
create mode 100644 puremd_rc_1003/data/water-systems/water-10/param.gpu.water
create mode 100644 puremd_rc_1003/data/water-systems/water-10/param.gpu.water.notab
create mode 100755 puremd_rc_1003/data/water-systems/water-25/change.py
create mode 100644 puremd_rc_1003/data/water-systems/water-25/ffield.water
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.111
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.112
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.122
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.222
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.223
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.233
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.333
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.334
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.344
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.444
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.445
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control.temp
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control_20.111
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control_20.112
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control_20.122
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control_20.222
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control_20.223
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control_20.223-mod
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control_20.233
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control_20.333
create mode 100644 puremd_rc_1003/data/water-systems/water-25/parallel_control_20.334
create mode 100644 puremd_rc_1003/data/water-systems/water-25/param.gpu.water.111
create mode 100644 puremd_rc_1003/data/water-systems/water-25/param.gpu.water.112
create mode 100644 puremd_rc_1003/data/water-systems/water-25/param.gpu.water.122
create mode 100644 puremd_rc_1003/data/water-systems/water-25/param.gpu.water.222
create mode 100644 puremd_rc_1003/data/water-systems/water-25/param.gpu.water.223
create mode 100644 puremd_rc_1003/data/water-systems/water-25/param.gpu.water.233
create mode 100644 puremd_rc_1003/data/water-systems/water-25/param.gpu.water.333
create mode 100644 puremd_rc_1003/data/water-systems/water-25/param.gpu.water.334
create mode 100644 puremd_rc_1003/data/water-systems/water-25/param.gpu.water.344
create mode 100644 puremd_rc_1003/data/water-systems/water-25/param.gpu.water.444
create mode 100644 puremd_rc_1003/data/water-systems/water-25/param.gpu.water.445
create mode 100644 puremd_rc_1003/data/water-systems/water-25/water_25050_2.cus
create mode 100644 puremd_rc_1003/data/water-systems/water-25/water_25050_2_111.geo
create mode 100644 puremd_rc_1003/data/water-systems/water-6/ffield.water
create mode 100644 puremd_rc_1003/data/water-systems/water-6/parallel_control.111
create mode 100644 puremd_rc_1003/data/water-systems/water-6/parallel_control.112
create mode 100644 puremd_rc_1003/data/water-systems/water-6/parallel_control.122
create mode 100644 puremd_rc_1003/data/water-systems/water-6/parallel_control.222
create mode 100644 puremd_rc_1003/data/water-systems/water-6/parallel_control.223
create mode 100644 puremd_rc_1003/data/water-systems/water-6/param.gpu.water
create mode 100644 puremd_rc_1003/data/water-systems/water-6/param.gpu.water.100
create mode 100644 puremd_rc_1003/data/water-systems/water-6/param.gpu.water.bnvt
create mode 100644 puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab
create mode 100644 puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab.100
create mode 100644 puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab.1m
create mode 100755 puremd_rc_1003/data/water_52320.cus
create mode 100755 puremd_rc_1003/data/water_80000.geo
delete mode 100644 puremd_rc_1003/environ/water_6540.pdb
create mode 100644 puremd_rc_1003/tools/run_sim.py
diff --git a/puremd_rc_1003/data/ffield-bio b/puremd_rc_1003/data/ffield-bio
new file mode 100755
index 00000000..6baa2b5c
--- /dev/null
+++ b/puremd_rc_1003/data/ffield-bio
@@ -0,0 +1,431 @@
+Reactive MD-force field: Glyoxal/Phosphate/silica July 12
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.5469 !Overcoordination parameter
+ 1.6725 !Valency angle conjugation parameter
+ 1.7224 !Triple bond stabilisation parameter
+ 6.8702 !Triple bond stabilisation parameter
+ 60.4850 !C2-correction
+ 1.0588 !Undercoordination parameter
+ 4.6000 !Triple bond stabilisation parameter
+ 12.1176 !Undercoordination parameter
+ 13.3056 !Undercoordination parameter
+ -6.1611 !Triple bond stabilization energy
+ 0.0000 !Lower Taper-radius
+ 10.0000 !Upper Taper-radius
+ 2.8793 !Not used
+ 33.8667 !Valency undercoordination
+ 6.0891 !Valency angle/lone pair parameter
+ 1.0563 !Valency angle
+ 2.0384 !Valency angle parameter
+ 6.1431 !Not used
+ 6.9290 !Double bond/angle parameter
+ 0.3989 !Double bond/angle parameter: overcoord
+ 3.9954 !Double bond/angle parameter: overcoord
+ -2.4837 !Not used
+ 5.7796 !Torsion/BO parameter
+ 10.0000 !Torsion overcoordination
+ 1.9487 !Torsion overcoordination
+ -1.2327 !Conjugation 0 (not used)
+ 2.1645 !Conjugation
+ 1.5591 !vdWaals shielding
+ 0.1000 !Cutoff for bond order (*100)
+ 1.7602 !Valency angle conjugation parameter
+ 0.6991 !Overcoordination parameter
+ 50.0000 !Overcoordination parameter
+ 1.8512 !Valency/lone pair parameter
+ 0.5000 !Not used
+ 20.0000 !Not used
+ 5.0000 !Molecular energy (not used)
+ 0.0000 !Molecular energy (not used)
+ 0.7903 !Valency angle conjugation parameter
+ 12 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
+ alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
+ cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
+ ov/un;val1;n.u.;val3,vval4
+ C 1.3817 4.0000 12.0000 1.8903 0.1838 0.7631 1.1341 4.0000
+ 9.7559 2.1346 4.0000 34.9350 79.5548 5.9993 6.0000 0.0000
+ 1.2114 0.0000 202.2908 8.9539 34.9289 13.5366 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
+ 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
+ -0.1000 0.0000 55.1878 3.0408 2.4197 0.0003 1.0698 0.0000
+ -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
+ 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
+ 0.9049 0.4056 68.0152 3.5027 0.7640 0.0021 0.9745 0.0000
+ -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2333 3.0000 14.0000 2.4186 0.0871 1.0000 1.1748 5.0000
+ 9.6580 4.7693 4.0000 32.5000 100.0000 6.8287 7.2217 2.0000
+ 1.0433 0.1000 119.9837 0.8934 7.5084 1.8079 0.9745 0.0000
+ -2.0000 3.9827 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
+ S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000
+ 9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
+ 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000
+ -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
+ Mg 1.8315 2.0000 24.3050 2.2464 0.1806 0.5020 1.0000 2.0000
+ 10.9186 27.1205 3.0000 38.0000 0.0000 0.9499 5.6130 0.0000
+ -1.3000 0.0000 220.0000 49.9248 0.3370 0.0000 0.0000 0.0000
+ -1.0823 2.3663 1.0564 6.0000 2.9663 0.0000 0.0000 0.0000
+ P 1.5994 3.0000 30.9738 1.7000 0.1743 1.0000 1.3000 5.0000
+ 9.1909 14.2932 5.0000 0.0000 0.0000 1.8292 7.2520 0.0000
+ -1.0000 10.2596 1.5000 0.2205 16.7429 15.9629 0.0000 0.0000
+ -2.5000 1.6114 1.0338 5.0000 2.8793 0.0000 0.0000 0.0000
+ Na 2.0300 1.0000 22.9898 2.3334 0.1481 0.8765 -1.0000 1.0000
+ 11.0000 9.8000 1.0000 0.0000 0.0000 -3.8501 5.9459 0.0000
+ -1.0000 0.0000 67.5458 100.0000 10.0000 0.2500 0.8563 0.0000
+ -2.5766 2.5000 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
+ Cu 1.9202 2.0000 63.5460 1.9221 0.2826 1.0000 0.1000 1.0000
+ 10.9889 100.0000 1.0000 0.0000 0.0000 2.7875 6.0000 0.0000
+ -1.0000 0.0000 80.7000 34.9555 0.4988 0.0000 0.8563 0.0000
+ -5.1872 3.1491 1.0000 4.0000 2.5791 0.0000 0.0000 0.0000
+ Cl 1.7140 1.0000 35.4500 1.9139 0.2000 0.4000 -1.0000 7.0000
+ 11.5345 10.1330 1.0000 0.0000 0.0000 9.7379 6.1265 0.0000
+ -1.0000 0.0000 143.1770 6.2293 5.2294 0.1542 0.8563 0.0000
+ -10.2080 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Si 2.0175 4.0000 28.0600 2.0473 0.1835 0.8925 1.2962 4.0000
+ 12.3588 1.2523 4.0000 21.7115 139.9309 4.6988 6.0000 0.0000
+ -1.0000 0.0000 128.2031 8.7895 23.9298 0.8381 0.8563 0.0000
+ -4.7525 2.1607 1.0338 4.0000 2.5791 0.0000 0.0000 0.0000
+ X -0.0998 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
+ 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
+ -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
+ -11.0000 2.7466 1.0338 4.0000 2.8793 0.0000 0.0000 0.0000
+ 49 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr
+ 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
+ 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
+ 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
+ 5.2290 1.0000 0.0000 1.0000 -0.0553 6.9316 0.0000 0.0000
+ 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
+ 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
+ 1 3 130.1104 178.3899 67.8996 0.3577 -0.1805 1.0000 18.9610 0.3519
+ 1.6437 -0.2646 9.2094 1.0000 -0.1484 5.2379 0.0000 0.0000
+ 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
+ 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
+ 1 4 167.9956 149.6939 71.3571 -0.8273 -0.4672 1.0000 28.4299 0.1057
+ 0.2480 -0.3204 7.4871 1.0000 -0.1480 4.2752 1.0000 0.0000
+ 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000
+ 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000
+ 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828
+ 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000
+ 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
+ 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
+ 2 4 196.4214 0.0000 0.0000 -0.3621 0.0000 1.0000 6.0000 0.3237
+ 5.6004 1.0000 0.0000 1.0000 -0.1182 5.6305 0.0000 0.0000
+ 1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000
+ 0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000
+ 2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000
+ 9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000
+ 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
+ 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
+ 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
+ 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
+ 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
+ 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
+ 2 6 58.6896 0.0000 0.0000 -0.0203 -0.1418 1.0000 13.1260 0.0230
+ 8.2136 -0.1310 0.0000 1.0000 -0.2692 6.4254 0.0000 24.4461
+ 3 6 87.0227 0.0000 43.3991 0.0030 -0.3000 1.0000 36.0000 0.0250
+ 0.0087 -0.2500 12.0000 1.0000 -0.0439 6.6073 1.0000 24.4461
+ 6 6 32.3808 0.0000 0.0000 -0.0076 -0.2000 0.0000 16.0000 0.2641
+ 4.8726 -0.2000 10.0000 1.0000 -0.0729 4.6319 0.0000 0.0000
+ 1 7 110.0000 92.0000 0.0000 0.2171 -0.1418 1.0000 13.1260 0.6000
+ 0.3601 -0.1310 10.7257 1.0000 -0.0869 5.3302 1.0000 0.0000
+ 2 7 0.1466 0.0000 0.0000 0.2250 -0.1418 1.0000 13.1260 0.6000
+ 0.3912 -0.1310 0.0000 1.0000 -0.1029 9.3302 0.0000 0.0000
+ 3 7 202.5868 164.1808 0.0000 0.5506 -0.5000 1.0000 25.0000 0.4300
+ 0.0912 -0.1285 16.0342 1.0000 -0.2008 6.2678 1.0000 0.0000
+ 4 7 130.0000 0.0000 0.0000 0.2171 -0.1418 1.0000 13.1260 0.6000
+ 0.3601 -0.1310 10.7257 1.0000 -0.0869 5.3302 1.0000 0.0000
+ 6 7 0.1000 0.0000 0.0000 0.2500 -0.5000 1.0000 35.0000 0.6000
+ 0.5000 -0.5000 20.0000 1.0000 -0.2000 10.0000 1.0000 0.0000
+ 7 7 0.0000 0.0000 0.0000 0.2171 -0.5000 1.0000 35.0000 0.6000
+ 0.5000 -0.5000 20.0000 1.0000 -0.2000 10.0000 1.0000 0.0000
+ 2 8 0.0000 0.0000 0.0000 -1.0000 -0.3000 1.0000 36.0000 0.7000
+ 10.1151 -0.3500 25.0000 1.0000 -0.1053 8.2003 1.0000 0.0000
+ 3 8 76.0753 0.0000 0.0000 -0.4452 -0.3000 1.0000 36.0000 0.6433
+ 5.6834 -0.3500 25.0000 1.0000 -0.0539 8.0273 1.0000 0.0000
+ 4 8 0.0000 0.0000 0.0000 -1.0000 -0.3000 1.0000 36.0000 0.7000
+ 10.1151 -0.3500 25.0000 1.0000 -0.1053 8.2003 1.0000 0.0000
+ 6 8 0.1000 0.0000 0.0000 0.2500 -0.5000 1.0000 35.0000 0.6000
+ 0.5000 -0.5000 20.0000 1.0000 -0.2000 10.0000 1.0000 0.0000
+ 7 8 0.1000 0.0000 0.0000 0.2500 -0.5000 1.0000 35.0000 0.6000
+ 0.5000 -0.5000 20.0000 1.0000 -0.2000 10.0000 1.0000 0.0000
+ 8 8 27.8052 0.0000 0.0000 0.4022 0.3000 0.0000 25.0000 0.4894
+ 0.6222 -0.4000 12.0000 1.0000 -0.0500 5.3362 0.0000 0.0000
+ 4 6 0.0000 0.0000 0.0000 -1.0000 -0.3000 1.0000 36.0000 0.7000
+ 10.1151 -0.3500 25.0000 1.0000 -0.1053 8.2003 1.0000 0.0000
+ 1 9 0.0000 0.0000 0.0000 0.2000 -0.1418 1.0000 13.1260 0.5000
+ 0.5000 -0.2000 20.0000 1.0000 -0.1000 9.0000 0.0000 0.0000
+ 2 9 0.0000 0.0000 0.0000 0.2000 -0.1418 1.0000 13.1260 0.5000
+ 0.5000 -0.2000 20.0000 1.0000 -0.1000 9.0000 0.0000 0.0000
+ 3 9 81.4346 0.0000 0.0000 -0.1594 -0.3000 1.0000 36.0000 0.0025
+ 0.2904 -0.2500 12.0000 1.0000 -0.0742 9.3638 0.0000 0.0000
+ 4 9 96.5322 0.0000 0.0000 0.9970 -0.3000 1.0000 36.0000 0.5095
+ 0.7247 -0.2500 12.0000 1.0000 -0.1175 9.9985 0.0000 0.0000
+ 9 9 73.6263 0.0000 0.0000 0.0209 -0.2000 0.0000 16.0000 0.3414
+ 0.4703 -0.2000 15.0000 1.0000 -0.1319 5.9254 0.0000 0.0000
+ 2 10 100.8743 0.0000 0.0000 -0.3600 -0.2000 0.0000 16.0000 1.0000
+ 1.4154 -0.2000 15.0000 1.0000 -0.1153 5.0895 0.0000 0.0000
+ 3 10 0.0000 0.0000 0.0000 0.5000 -0.2000 0.0000 16.0000 0.5000
+ 1.0001 -0.2000 15.0000 1.0000 -0.1000 10.0000 0.0000 0.0000
+ 9 10 142.0000 0.0000 0.0000 -0.1000 -0.2000 0.0000 16.0000 0.2561
+ 1.3569 -0.2000 15.0000 1.0000 -0.1105 5.1362 0.0000 0.0000
+ 10 10 0.2500 0.0000 0.0000 0.1803 -0.2000 0.0000 16.0000 0.3356
+ 0.9228 -0.2000 15.0000 1.0000 -0.1178 5.6715 0.0000 0.0000
+ 1 8 0.0000 0.0000 0.0000 -1.0000 -0.3000 1.0000 36.0000 0.7000
+ 10.1151 -0.3500 25.0000 1.0000 -0.1053 8.2003 1.0000 0.0000
+ 1 10 0.0000 0.0000 0.0000 0.5000 -0.2000 0.0000 16.0000 0.5000
+ 1.0001 -0.2000 15.0000 1.0000 -0.1000 10.0000 0.0000 0.0000
+ 4 10 0.0000 0.0000 0.0000 0.5000 -0.2000 0.0000 16.0000 0.5000
+ 1.0001 -0.2000 15.0000 1.0000 -0.1000 10.0000 0.0000 0.0000
+ 1 11 108.3910 95.0233 0.0000 0.1129 -0.5558 1.0000 17.2117 0.4568
+ 0.2424 -0.2378 10.1163 1.0000 -0.1020 5.7156 1.0000 0.0000
+ 2 11 250.0000 0.0000 0.0000 -0.7128 0.0000 1.0000 6.0000 0.1186
+ 18.5790 1.0000 0.0000 1.0000 -0.0731 7.4983 0.0000 0.0000
+ 3 11 272.8709 18.4462 0.0000 -0.6107 -0.3000 1.0000 36.0000 0.8270
+ 10.2334 -0.5495 29.9954 1.0000 -0.1277 7.5863 1.0000 0.0000
+ 4 11 119.7136 41.2405 43.3991 -0.2060 -0.3000 1.0000 36.0000 0.7957
+ 0.8189 -0.2614 9.4060 1.0000 -0.1245 6.1856 1.0000 0.0000
+ 7 11 0.0000 0.0000 0.0000 0.5398 -0.3000 1.0000 16.0000 0.5000
+ 0.5000 -0.3000 12.0000 1.0000 -0.2000 12.0000 0.0000 0.0000
+ 11 11 78.0276 54.0531 30.0000 0.5398 -0.3000 1.0000 16.0000 0.0476
+ 0.2865 -0.8055 7.1248 1.0000 -0.0681 8.6957 0.0000 0.0000
+ 27 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
+ 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
+ 2 4 0.1366 1.3000 9.7824 1.0531 -1.0000 -1.0000
+ 1 3 0.1123 1.9033 9.8422 1.3456 1.2116 1.0685
+ 1 4 0.1746 1.8938 9.7091 1.3241 1.2508 1.1242
+ 3 4 0.1510 2.5000 9.0000 1.5382 1.1229 1.3000
+ 1 5 0.1408 1.8161 9.9393 1.7986 1.3021 1.4031
+ 2 5 0.0895 1.6239 10.0104 1.4640 -1.0000 -1.0000
+ 3 5 0.1022 1.9887 10.0605 1.5799 1.4000 -1.0000
+ 4 5 0.1505 1.9000 10.5104 1.8000 1.4000 -1.0000
+ 2 6 0.0100 1.6000 13.2979 1.8670 -1.0000 -1.0000
+ 3 6 0.0809 1.7000 11.4606 1.5177 -1.0000 -1.0000
+ 3 7 0.0611 1.7624 10.2685 1.7989 1.4523 -1.0000
+ 6 7 0.1801 1.8566 9.8498 0.1000 -1.0000 -1.0000
+ 3 8 0.1592 1.8283 11.7256 1.6655 -1.0000 -1.0000
+ 1 9 0.0500 1.7500 12.3500 0.1000 -1.0000 -1.0000
+ 2 9 0.0300 1.5200 12.5000 0.1000 -1.0000 -1.0000
+ 3 9 0.0348 1.7637 12.3562 1.7228 -1.0000 -1.0000
+ 4 9 0.0478 1.7704 12.8051 1.6100 -1.0000 -1.0000
+ 2 10 0.0268 1.7283 9.8088 1.2330 -1.0000 -1.0000
+ 3 10 0.0368 1.9583 11.1199 -1.0000 -1.0000 -1.0000
+ 9 10 0.1570 2.1420 10.9943 1.7819 -1.0000 -1.0000
+ 1 11 0.0541 2.0811 13.5179 1.7778 1.5840 -1.0000
+ 2 11 0.1659 1.4000 11.7054 1.3437 -1.0000 -1.0000
+ 3 11 0.1330 2.0545 10.8315 1.7043 1.3773 -1.0000
+ 4 11 0.1297 1.9384 10.9856 1.6175 1.4045 -1.0000
+ 7 11 0.1500 2.0000 11.0000 -1.0000 -1.0000 -1.0000
+136 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
+ 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
+ 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
+ 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
+ 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
+ 1 1 3 77.8734 45.0000 0.8178 0.0000 2.9950 58.6562 1.0000
+ 3 1 3 76.2854 29.5491 2.8128 -1.0000 1.5183 0.0000 1.8272
+ 1 1 4 67.1450 29.4422 4.8684 0.0000 1.1834 0.0000 3.0000
+ 3 1 4 55.8575 2.5000 0.1000 0.0000 1.1019 0.0000 1.0000
+ 4 1 4 90.0000 28.8112 1.1542 0.0000 1.1155 0.0000 1.7891
+ 2 1 3 59.6834 40.1308 2.1027 0.0000 0.1000 0.0000 1.2299
+ 2 1 4 50.0000 20.0315 2.3771 0.0000 0.2000 0.0000 3.0000
+ 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
+ 1 3 1 67.0771 28.8220 0.8300 0.0000 2.8294 0.0000 1.0475
+ 1 3 3 80.6961 45.0000 1.5332 0.0000 1.0572 68.1072 1.5744
+ 1 3 4 69.2040 39.9155 2.4743 0.0000 2.9000 0.0000 3.0000
+ 3 3 3 87.6021 13.6959 3.2048 0.0000 2.9881 0.0000 1.0719
+ 3 3 4 82.0525 38.7650 0.9411 0.0000 2.9000 0.0000 1.3543
+ 4 3 4 66.8359 38.4591 2.1571 0.0000 3.0072 0.0000 1.5528
+ 1 3 2 85.3920 6.0274 6.6499 0.0000 1.3111 0.0000 3.0000
+ 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
+ 2 3 4 73.0380 26.9443 7.5000 0.0000 0.1000 0.0000 1.2314
+ 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
+ 1 4 1 73.1646 41.6545 1.6013 0.0000 2.8702 0.0000 1.0015
+ 1 4 3 71.4271 25.8733 1.8743 0.0000 2.8701 0.0000 1.6134
+ 1 4 4 71.4110 27.3637 1.3092 0.0000 2.8701 0.0000 1.3634
+ 3 4 3 73.7334 20.5699 3.0875 -18.0069 3.0701 0.0000 1.4206
+ 3 4 4 76.3846 33.9507 1.2575 -0.9193 3.0117 0.0000 1.5728
+ 4 4 4 73.9140 19.6348 2.5317 0.0000 2.9983 0.0000 1.9255
+ 1 4 2 71.4880 19.3600 1.9654 0.0000 0.2025 0.0000 3.0000
+ 2 4 3 73.5476 15.2373 5.4486 0.0000 0.3956 0.0000 3.0000
+ 2 4 4 76.5037 45.0000 0.5846 0.0000 0.5437 0.0000 1.0000
+ 2 4 2 78.0372 11.1286 6.6416 0.0000 0.1000 0.0000 1.0606
+ 1 2 3 0.0000 20.0000 0.2060 0.0000 0.0000 0.0000 1.2943
+ 1 2 4 0.0000 0.0100 3.8696 0.0000 0.0000 0.0000 1.3075
+ 1 2 5 0.0000 15.0000 3.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 3 2 4 0.0000 1.4281 0.1000 0.0000 0.0000 0.0000 2.5455
+ 4 2 4 0.0000 0.0100 2.4612 0.0000 0.0000 0.0000 1.1000
+ 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
+ 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 5 74.4180 33.4273 1.7018 0.1463 0.5000 0.0000 1.6178
+ 1 5 1 79.7037 28.2036 1.7073 0.1463 0.5000 0.0000 1.6453
+ 2 1 5 63.3289 29.4225 2.1326 0.0000 0.5000 0.0000 3.0000
+ 1 5 2 85.9449 38.3109 1.2492 0.0000 0.5000 0.0000 1.1000
+ 1 5 5 85.6645 40.0000 2.9274 0.1463 0.5000 0.0000 1.3830
+ 2 5 2 83.8555 5.1317 0.4377 0.0000 0.5000 0.0000 3.0000
+ 2 5 5 97.0064 32.1121 2.0242 0.0000 0.5000 0.0000 2.8568
+ 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 5 4 5 62.0000 33.4273 1.7018 0.1463 0.5000 0.0000 1.0500
+ 3 5 3 77.0699 39.4349 2.1313 -30.0000 0.9567 0.0000 1.1483
+ 1 5 3 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002
+ 1 5 4 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002
+ 3 5 4 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002
+ 5 1 7 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002
+ 1 3 5 73.0990 33.8942 1.2098 0.0000 0.8161 0.0000 1.1776
+ 3 3 5 83.9753 31.0715 3.5590 0.0000 0.8161 0.0000 1.1776
+ 2 3 5 76.9521 20.0000 2.0903 0.0000 1.0000 0.0000 1.0400
+ 2 6 2 0.0000 49.8261 0.2093 0.0000 2.0870 0.0000 2.2895
+ 2 2 6 0.0000 39.7818 3.1505 0.0000 1.1296 0.0000 1.1110
+ 6 2 6 0.0000 0.5047 0.8000 0.0000 0.8933 0.0000 4.6650
+ 2 6 6 0.0000 8.7037 0.0827 0.0000 3.5597 0.0000 1.1198
+ 3 6 3 0.0000 9.2317 0.1000 0.0000 1.0000 0.0000 1.0920
+ 6 3 6 0.0008 25.0000 8.0000 0.0000 1.0000 0.0000 3.0000
+ 2 3 6 66.0423 5.0000 1.0000 0.0000 1.0000 0.0000 1.2500
+ 2 6 3 0.0000 0.5000 0.1000 0.0000 1.0000 0.0000 3.0000
+ 3 3 6 70.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.2500
+ 3 7 3 88.6293 18.2614 0.8145 0.0000 -0.1780 0.0000 2.3661
+ 2 3 7 75.0000 7.8005 0.9394 0.0000 1.3523 0.0000 1.0400
+ 3 3 7 60.0000 40.0000 4.0000 0.0000 1.0000 0.0000 1.0400
+ 3 2 7 0.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.0400
+ 6 3 7 41.7798 3.5596 7.5000 0.0000 -0.2621 0.0000 1.0400
+ 7 3 7 50.6740 13.3258 0.1000 0.0000 1.0718 0.0000 1.1254
+ 1 3 7 76.8677 5.4250 3.1105 0.0000 -0.0827 0.0000 2.1396
+ 2 7 3 75.0000 25.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 3 7 7 70.0000 25.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 3 9 3 96.2265 4.5610 12.0000 0.0000 0.3211 0.0000 1.5204
+ 3 9 3 0.0000 9.1552 7.9919 0.0000 0.1660 0.0000 1.5386
+ 9 3 9 100.0000 10.1065 6.0000 0.0000 1.0000 0.0000 3.6601
+ 2 3 9 55.0417 3.5032 3.9979 0.0000 1.5171 0.0000 1.0400
+ 3 3 9 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 3 9 9 66.7783 14.3146 0.7911 0.0000 1.0000 0.0000 1.2333
+ 3 9 10 95.2122 5.7090 12.0000 0.0000 0.2248 0.0000 2.8936
+ 3 9 10 0.0000 9.0054 7.9511 0.0000 0.1482 0.0000 1.6245
+ 9 10 9 0.0000 15.0054 2.5000 0.0000 1.0000 0.0000 1.5000
+ 9 9 10 58.0000 5.0000 2.5000 0.0000 1.0000 0.0000 1.2280
+ 10 9 10 38.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
+ 3 2 10 0.0000 0.9665 5.0000 0.0000 0.0000 0.0000 1.0400
+ 3 9 4 100.0000 28.1532 12.0000 0.0000 0.2932 0.0000 1.6489
+ 3 9 4 0.0000 22.7457 2.9039 0.0000 0.5593 0.0000 1.9764
+ 4 9 4 87.0081 27.6432 3.9735 0.0000 4.0000 0.0000 1.4578
+ 4 9 4 0.0000 22.8998 3.1077 0.0000 3.0000 0.0000 1.0696
+ 9 4 9 100.0000 10.1065 6.0000 0.0000 1.0000 0.0000 3.6601
+ 2 4 9 80.0000 3.5601 3.3645 0.0000 1.5171 0.0000 1.0400
+ 3 4 9 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 4 3 9 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 4 4 9 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 4 9 9 66.7783 14.3146 0.7911 0.0000 1.0000 0.0000 1.2333
+ 4 9 10 95.2122 5.7090 12.0000 0.0000 0.2248 0.0000 2.8936
+ 4 9 10 0.0000 9.0054 7.9511 0.0000 0.1482 0.0000 1.6245
+ 4 2 10 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 1 3 9 55.0000 15.0000 1.0000 0.0000 1.0000 0.0000 1.5000
+ 1 4 9 55.0000 15.0000 1.0000 0.0000 1.0000 0.0000 1.5000
+ 11 11 11 71.0490 32.4076 1.2648 0.0000 0.0133 0.0000 1.2899
+ 2 11 11 77.2616 5.0190 7.8944 0.0000 4.0000 0.0000 1.0400
+ 2 11 2 75.7983 14.4132 2.8640 0.0000 4.0000 0.0000 1.0400
+ 3 11 11 99.8997 26.6610 2.1237 0.0000 0.0100 0.0000 1.4341
+ 2 11 3 73.6998 40.0000 1.8782 0.0000 4.0000 0.0000 1.1290
+ 3 11 3 98.2184 38.9429 0.7727 0.0000 1.1658 0.0000 2.2641
+ 11 3 11 39.2858 1.3068 5.6478 0.0000 3.8972 0.0000 3.0000
+ 2 3 11 79.2126 4.8973 8.0000 0.0000 1.0859 0.0000 2.1209
+ 3 3 11 82.7397 32.1198 1.8862 0.0000 0.1058 0.0000 1.5443
+ 2 2 11 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
+ 11 2 11 0.0000 27.4206 6.0000 0.0000 1.6371 0.0000 1.0400
+ 3 2 11 0.0000 7.0550 3.9236 0.0000 1.6371 0.0000 1.0400
+ 1 1 11 72.5239 22.3583 2.0393 0.0000 1.0031 0.0000 1.0400
+ 1 11 1 69.1709 18.9268 2.1226 0.0000 1.0031 0.0000 1.0400
+ 11 1 11 68.6453 18.7377 2.0496 0.0000 1.0031 0.0000 1.0400
+ 1 11 11 68.9902 19.7021 2.0587 0.0000 1.0031 0.0000 1.0400
+ 2 1 11 72.6403 13.6964 2.4702 0.0000 1.0000 0.0000 1.0400
+ 1 11 2 71.8708 14.6864 2.4702 0.0000 1.0000 0.0000 1.0400
+ 4 11 11 60.6199 17.7559 1.0576 0.0000 2.1459 0.0000 1.0400
+ 4 11 4 74.1294 20.6494 2.1244 0.0000 0.7689 0.0000 1.0400
+ 3 11 4 57.0650 9.4985 0.3423 0.0000 0.7689 0.0000 1.0400
+ 11 4 11 24.1137 1.7457 0.2198 0.0000 4.1125 0.0000 1.0400
+ 2 11 4 68.7410 15.5851 1.8545 0.0000 0.8613 0.0000 1.0400
+ 2 4 11 80.9040 4.0560 1.2284 0.0000 1.6982 0.0000 1.0400
+ 4 4 11 60.0000 10.0000 0.7500 0.0000 1.0000 0.0000 1.0400
+ 3 4 11 69.8728 32.7155 1.5875 0.0000 2.2466 0.0000 1.0400
+ 4 3 11 69.8728 27.1273 1.5875 0.0000 2.2466 0.0000 1.0400
+ 4 2 11 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
+ 1 3 11 85.8521 12.6881 1.0112 0.0000 1.0000 0.0000 1.3220
+ 1 11 3 71.7524 35.8987 1.5000 0.0000 1.0000 0.0000 1.0487
+ 3 1 11 70.0000 5.0250 1.0000 0.0000 1.0000 0.0000 1.2500
+ 1 2 11 0.0000 2.5000 1.0000 0.0000 1.0000 0.0000 1.2500
+ 63 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
+ 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
+ 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
+ 1 1 1 3 0.0002 52.3769 -0.6842 -5.4527 -1.1000 0.0000 0.0000
+ 2 1 1 3 2.1672 53.2916 0.1876 -9.0000 -1.0978 0.0000 0.0000
+ 3 1 1 3 -0.1000 13.1855 1.0000 -8.9718 -0.8614 0.0000 0.0000
+ 1 1 3 1 1.4657 47.5447 -0.0692 -4.5500 -0.9000 0.0000 0.0000
+ 1 1 3 2 0.2426 10.1666 1.0000 -4.9752 -0.9000 0.0000 0.0000
+ 2 1 3 1 -0.1000 80.0000 -0.0626 -5.8139 -0.9000 0.0000 0.0000
+ 2 1 3 2 -0.1000 30.9636 0.0100 -8.0000 -1.1000 0.0000 0.0000
+ 1 1 3 3 1.6025 38.6560 0.3464 -4.2388 -2.0544 0.0000 0.0000
+ 2 1 3 3 0.7578 80.0000 1.0000 -5.1848 -2.8274 0.0000 0.0000
+ 3 1 3 1 -0.1000 63.2412 -1.0000 -7.8990 -3.0437 0.0000 0.0000
+ 3 1 3 2 0.6938 79.7903 1.0000 -8.0000 -3.0476 0.0000 0.0000
+ 3 1 3 3 0.1950 18.3763 0.2868 -3.3533 -2.7174 0.0000 0.0000
+ 1 3 3 1 -0.1000 56.3916 0.8910 -5.2901 -2.7536 0.0000 0.0000
+ 1 3 3 2 -0.1000 0.1000 0.0100 -5.8530 -2.9498 0.0000 0.0000
+ 2 3 3 2 -0.0725 0.1000 0.0100 -2.8855 -1.0000 0.0000 0.0000
+ 1 3 3 3 2.4164 1.0000 0.9586 -5.1119 -0.9972 0.0000 0.0000
+ 2 3 3 3 -0.1000 80.0000 0.0100 -7.3547 -1.2407 0.0000 0.0000
+ 3 3 3 3 -0.1000 0.1000 0.8000 -4.8494 -0.9000 0.0000 0.0000
+ 1 1 4 2 1.3840 68.3845 0.0807 -8.0000 -1.9825 0.0000 0.0000
+ 2 1 4 2 -0.1000 45.0664 0.3952 -5.8659 -2.1051 0.0000 0.0000
+ 3 1 4 2 1.0000 70.1578 1.0000 -5.0169 -2.5261 0.0000 0.0000
+ 3 1 1 4 1.0000 100.0000 1.0000 -3.7356 -0.9511 0.0000 0.0000
+ 4 1 1 4 -0.1000 17.5000 0.9059 -8.0000 -1.7241 0.0000 0.0000
+ 1 1 4 1 1.0000 52.2780 1.0000 -4.7366 -1.6589 0.0000 0.0000
+ 3 1 4 1 -0.1000 51.4134 1.0000 -8.0000 -1.8038 0.0000 0.0000
+ 2 1 1 4 1.0000 0.0100 0.0100 -8.2416 -1.9000 0.0000 0.0000
+ 4 1 4 2 1.0000 0.0100 0.0100 -2.5012 -2.0202 0.0000 0.0000
+ 2 1 4 1 -0.1000 100.0000 0.0100 -7.5942 -1.5996 0.0000 0.0000
+ 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
+ 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
+ 0 1 4 0 0.2176 40.4126 0.3535 -3.9875 -2.0051 0.0000 0.0000
+ 0 2 4 0 0.0000 0.1032 0.3000 -5.0965 0.0000 0.0000 0.0000
+ 0 3 4 0 1.1397 61.3225 0.5139 -3.8507 -2.7831 0.0000 0.0000
+ 0 4 4 0 0.7265 44.3155 1.0000 -4.4046 -2.0000 0.0000 0.0000
+ 4 1 4 4 -0.0949 8.7582 0.3310 -7.9430 -2.0000 0.0000 0.0000
+ 0 1 5 0 4.0885 78.7058 0.1174 -2.1639 0.0000 0.0000 0.0000
+ 0 5 5 0 -0.0170 -56.0786 0.6132 -2.2092 0.0000 0.0000 0.0000
+ 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
+ 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
+ 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
+ 1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000
+ 1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000
+ 3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000
+ 1 1 1 7 0.0000 19.3871 0.0103 -25.5765 -1.7255 0.0000 0.0000
+ 7 1 1 7 0.0000 80.5586 0.1104 -8.0928 -1.7255 0.0000 0.0000
+ 0 1 7 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000
+ 0 7 7 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000
+ 2 1 3 7 -1.5000 13.7486 0.1710 -3.7686 0.0000 0.0000 0.0000
+ 2 3 7 3 -0.3120 -1.7990 0.2371 -3.2710 0.0000 0.0000 0.0000
+ 1 3 7 3 -1.5000 -2.5000 0.6794 -2.5000 0.0000 0.0000 0.0000
+ 7 3 7 3 -1.5000 7.4600 -0.9075 -9.0000 0.0000 0.0000 0.0000
+ 2 3 9 3 -1.5000 6.8333 -0.1978 -1.4683 0.0000 0.0000 0.0000
+ 2 3 9 4 -0.6181 7.1542 -0.0047 -1.6577 0.0000 0.0000 0.0000
+ 2 4 9 3 -1.5000 1.7820 -1.0000 -5.4916 0.0000 0.0000 0.0000
+ 2 4 9 4 -0.1959 2.3626 -1.0000 -3.0702 0.0000 0.0000 0.0000
+ 2 1 4 9 0.0000 10.0000 0.3000 -6.0000 -1.0000 0.0000 0.0000
+ 8 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.1200 -3.5800 1.4500 19.5000
+ 3 2 4 2.0582 -7.5000 1.4500 19.5000
+ 4 2 3 1.7500 -4.2986 1.4500 19.5000
+ 4 2 4 2.3471 -2.9861 1.4500 19.5000
+ 3 2 5 1.5000 -2.0000 1.4500 19.5000
+ 4 2 5 1.5000 -2.0000 1.4500 19.5000
+ 5 2 3 1.5000 -2.0000 1.4500 19.5000
+ 5 2 4 1.5000 -2.0000 1.4500 19.5000
diff --git a/puremd_rc_1003/data/ffield-dna b/puremd_rc_1003/data/ffield-dna
new file mode 100755
index 00000000..c61c89f6
--- /dev/null
+++ b/puremd_rc_1003/data/ffield-dna
@@ -0,0 +1,384 @@
+Reactive MD-force field: Protein force field May 8 2015
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.5469 !Overcoordination parameter
+ 1.6725 !Valency angle conjugation parameter
+ 1.7224 !Triple bond stabilisation parameter
+ 6.8702 !Triple bond stabilisation parameter
+ 60.4850 !C2-correction
+ 1.0588 !Undercoordination parameter
+ 4.6000 !Triple bond stabilisation parameter
+ 12.1176 !Undercoordination parameter
+ 13.3056 !Undercoordination parameter
+ -40.0000 !Triple bond stabilization energy
+ 0.0000 !Lower Taper-radius
+ 10.0000 !Upper Taper-radius
+ 2.8793 !Not used
+ 33.8667 !Valency undercoordination
+ 6.0891 !Valency angle/lone pair parameter
+ 1.0563 !Valency angle
+ 2.0384 !Valency angle parameter
+ 6.1431 !Not used
+ 6.9290 !Double bond/angle parameter
+ 0.3989 !Double bond/angle parameter: overcoord
+ 3.9954 !Double bond/angle parameter: overcoord
+ -2.4837 !Not used
+ 5.7796 !Torsion/BO parameter
+ 10.0000 !Torsion overcoordination
+ 1.9487 !Torsion overcoordination
+ -1.2327 !Conjugation 0 (not used)
+ 2.1645 !Conjugation
+ 1.5591 !vdWaals shielding
+ 0.1000 !Cutoff for bond order (*100)
+ 1.7602 !Valency angle conjugation parameter
+ 0.6991 !Overcoordination parameter
+ 50.0000 !Overcoordination parameter
+ 1.8512 !Valency/lone pair parameter
+ 0.5000 !Not used
+ 20.0000 !Not used
+ 5.0000 !Molecular energy (not used)
+ 0.0000 !Molecular energy (not used)
+ 0.7903 !Valency angle conjugation parameter
+ 11 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
+ alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
+ cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
+ ov/un;val1;n.u.;val3,vval4
+ C 1.3817 4.0000 12.0000 1.8903 0.1838 0.6351 1.1341 4.0000
+ 9.7559 2.1346 4.0000 34.9350 79.5548 5.0350 6.0000 0.0000
+ 1.2114 0.0000 202.2908 8.9539 34.9289 13.5366 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
+ 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
+ -0.1000 0.0000 55.1878 3.0408 2.4197 0.0003 1.0698 0.0000
+ -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
+ 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
+ 0.9049 0.4056 68.0152 3.5027 0.7640 0.0021 0.9745 0.0000
+ -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2333 3.0000 14.0000 2.0942 0.1228 1.0000 1.1748 5.0000
+ 9.9990 10.6372 4.0000 30.3455 100.0000 6.5085 7.0756 2.0000
+ 1.0433 1.1497 119.9837 0.4592 8.6875 2.2537 0.9745 0.0000
+ -6.7766 4.0000 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
+ S 1.9673 2.0000 32.0600 2.1729 0.3000 1.0336 1.5359 6.0000
+ 10.3008 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
+ 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000
+ -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
+ Mg 1.8315 2.0000 24.3050 2.2464 0.1806 0.5020 1.0000 2.0000
+ 10.9186 27.1205 3.0000 38.0000 0.0000 0.9499 5.6130 0.0000
+ -1.3000 0.0000 220.0000 49.9248 0.3370 0.0000 0.0000 0.0000
+ -1.0823 2.3663 1.0564 6.0000 2.9663 0.0000 0.0000 0.0000
+ P 1.5994 3.0000 30.9738 1.7000 0.1743 1.0000 1.3000 5.0000
+ 9.1909 13.5070 5.0000 0.0000 0.0000 1.5986 6.7994 0.0000
+ -1.0000 0.1000 125.6300 0.2277 17.8504 24.3698 0.0000 0.0000
+ -12.4999 3.4687 1.0338 5.0000 2.8793 0.0000 0.0000 0.0000
+ Na 2.0300 1.0000 22.9898 2.3334 0.1481 0.8765 -1.0000 1.0000
+ 11.0000 9.8000 1.0000 0.0000 0.0000 -3.8501 5.9459 0.0000
+ -1.0000 0.0000 67.5458 100.0000 10.0000 0.2500 0.8563 0.0000
+ -2.5766 2.5000 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
+ Cu 1.9202 2.0000 63.5460 1.9221 0.2826 1.0000 0.1000 1.0000
+ 10.9889 100.0000 1.0000 0.0000 0.0000 2.7875 6.0000 0.0000
+ -1.0000 0.0000 80.7000 34.9555 0.4988 0.0000 0.8563 0.0000
+ -5.1872 3.1491 1.0000 4.0000 2.5791 0.0000 0.0000 0.0000
+ Cl 1.7140 1.0000 35.4500 1.9139 0.2000 0.3837 -1.0000 7.0000
+ 11.5345 10.1330 1.0000 0.0000 0.0000 9.9614 6.5316 0.0000
+ -1.0000 3.5750 143.1770 6.2293 5.2294 0.1542 0.8563 0.0000
+ -10.2080 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ X -0.0998 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
+ 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
+ -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
+ -11.0000 2.7466 1.0338 4.0000 2.8793 0.0000 0.0000 0.0000
+ 43 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr
+ 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
+ 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
+ 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
+ 5.2290 1.0000 0.0000 1.0000 -0.0553 6.9316 0.0000 0.0000
+ 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
+ 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
+ 1 3 158.3750 135.9033 44.9901 -0.0730 -0.4454 1.0000 18.9218 0.5025
+ 2.0640 -0.4060 8.5643 1.0000 -0.1633 5.0848 0.0000 0.0000
+ 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
+ 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
+ 1 4 171.7753 144.9110 82.4381 -0.9932 -0.5179 1.0000 27.8809 0.2683
+ 0.3096 -0.3813 7.0129 1.0000 -0.2561 4.5497 1.0000 0.0000
+ 3 4 128.8596 167.8643 40.0000 0.3819 -0.1539 1.0000 34.9972 0.1900
+ 1.0110 -0.3716 7.0805 1.0000 -0.1265 6.8843 1.0000 0.0000
+ 4 4 160.1592 82.5526 153.9884 0.4110 -0.0934 1.0000 12.4304 0.5899
+ 0.1538 -0.1473 11.9187 1.0000 -0.0753 5.4371 1.0000 0.0000
+ 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
+ 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
+ 2 4 196.8635 0.0000 0.0000 -0.2556 0.0000 1.0000 6.0000 0.5115
+ 2.3474 1.0000 0.0000 1.0000 -0.1577 5.7485 0.0000 0.0000
+ 1 5 150.8132 59.3363 55.2528 -0.0628 -0.5211 1.0000 18.9617 0.3219
+ 0.3317 -0.2289 7.5946 1.0000 -0.1946 5.9455 1.0000 0.0000
+ 2 5 143.4377 0.0000 0.0000 -0.2944 0.0000 1.0000 6.0000 0.6034
+ 9.5627 1.0000 0.0000 1.0000 -0.0516 7.0960 1.0000 0.0000
+ 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
+ 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
+ 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
+ 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
+ 5 5 140.8887 84.9350 68.6860 -0.4111 -0.4781 1.0000 17.8574 -0.1336
+ 0.2881 -0.2494 9.8436 1.0000 -0.1806 7.4732 1.0000 0.0000
+ 2 6 58.6896 0.0000 0.0000 -0.0203 -0.1418 1.0000 13.1260 0.0230
+ 8.2136 -0.1310 0.0000 1.0000 -0.2692 6.4254 0.0000 24.4461
+ 3 6 87.0227 0.0000 43.3991 0.0030 -0.3000 1.0000 36.0000 0.0250
+ 0.0087 -0.2500 12.0000 1.0000 -0.0439 6.6073 1.0000 24.4461
+ 6 6 32.3808 0.0000 0.0000 -0.0076 -0.2000 0.0000 16.0000 0.2641
+ 4.8726 -0.2000 10.0000 1.0000 -0.0729 4.6319 0.0000 0.0000
+ 1 7 0.0000 0.0000 0.0000 0.2171 -0.1418 1.0000 13.1260 0.6000
+ 0.3601 -0.2500 20.0000 1.0000 -0.2000 10.0000 1.0000 0.0000
+ 2 7 0.0000 0.0000 0.0000 0.2250 -0.1418 1.0000 13.1260 0.6000
+ 0.3912 -0.1310 0.0000 1.0000 -0.2000 10.0000 0.0000 0.0000
+ 3 7 221.2964 201.6657 0.0000 0.8993 -0.5000 1.0000 25.0000 0.6558
+ 0.5138 -0.1755 15.9058 1.0000 -0.1865 7.2297 1.0000 0.0000
+ 4 7 130.0000 0.0000 0.0000 0.2171 -0.1418 1.0000 13.1260 0.6000
+ 0.3601 -0.1310 10.7257 1.0000 -0.0869 5.3302 1.0000 0.0000
+ 6 7 0.1000 0.0000 0.0000 0.2500 -0.5000 1.0000 35.0000 0.6000
+ 0.5000 -0.5000 20.0000 1.0000 -0.2000 10.0000 1.0000 0.0000
+ 7 7 0.0000 0.0000 0.0000 0.2171 -0.5000 1.0000 35.0000 0.6000
+ 0.5000 -0.5000 20.0000 1.0000 -0.2000 10.0000 1.0000 0.0000
+ 2 8 0.0000 0.0000 0.0000 -1.0000 -0.3000 1.0000 36.0000 0.7000
+ 10.1151 -0.3500 25.0000 1.0000 -0.1053 8.2003 1.0000 0.0000
+ 3 8 76.0753 0.0000 0.0000 -0.4452 -0.3000 1.0000 36.0000 0.6433
+ 5.6834 -0.3500 25.0000 1.0000 -0.0539 8.0273 1.0000 0.0000
+ 4 8 0.0000 0.0000 0.0000 -1.0000 -0.3000 1.0000 36.0000 0.7000
+ 10.1151 -0.3500 25.0000 1.0000 -0.1053 8.2003 1.0000 0.0000
+ 6 8 0.1000 0.0000 0.0000 0.2500 -0.5000 1.0000 35.0000 0.6000
+ 0.5000 -0.5000 20.0000 1.0000 -0.2000 10.0000 1.0000 0.0000
+ 7 8 0.1000 0.0000 0.0000 0.2500 -0.5000 1.0000 35.0000 0.6000
+ 0.5000 -0.5000 20.0000 1.0000 -0.2000 10.0000 1.0000 0.0000
+ 8 8 27.8052 0.0000 0.0000 0.4022 0.3000 0.0000 25.0000 0.4894
+ 0.6222 -0.4000 12.0000 1.0000 -0.0500 5.3362 0.0000 0.0000
+ 4 6 0.0000 0.0000 0.0000 -1.0000 -0.3000 1.0000 36.0000 0.7000
+ 10.1151 -0.3500 25.0000 1.0000 -0.1053 8.2003 1.0000 0.0000
+ 1 9 0.0000 0.0000 0.0000 0.2000 -0.1418 1.0000 13.1260 0.5000
+ 0.5000 -0.2000 20.0000 1.0000 -0.1000 9.0000 0.0000 0.0000
+ 2 9 0.0000 0.0000 0.0000 0.2000 -0.1418 1.0000 13.1260 0.5000
+ 0.5000 -0.2000 20.0000 1.0000 -0.1000 9.0000 0.0000 0.0000
+ 3 9 81.4346 0.0000 0.0000 -0.1594 -0.3000 1.0000 36.0000 0.0025
+ 0.2904 -0.2500 12.0000 1.0000 -0.0742 9.3638 0.0000 0.0000
+ 4 9 96.5322 0.0000 0.0000 0.9970 -0.3000 1.0000 36.0000 0.5095
+ 0.7247 -0.2500 12.0000 1.0000 -0.1175 9.9985 0.0000 0.0000
+ 9 9 73.6263 0.0000 0.0000 0.0209 -0.2000 0.0000 16.0000 0.3414
+ 0.4703 -0.2000 15.0000 1.0000 -0.1319 5.9254 0.0000 0.0000
+ 2 10 109.1686 0.0000 0.0000 -0.1657 -0.2000 0.0000 16.0000 1.2500
+ 2.8463 -0.2000 15.0000 1.0000 -0.1111 5.2687 0.0000 0.0000
+ 3 10 0.0000 0.0000 0.0000 0.5000 -0.2000 0.0000 16.0000 0.5000
+ 1.0001 -0.2000 15.0000 1.0000 -0.1000 10.0000 0.0000 0.0000
+ 9 10 118.3052 0.0000 0.0000 -0.1168 -0.2000 0.0000 16.0000 0.0697
+ 2.9176 -0.2000 15.0000 1.0000 -0.1316 5.3624 0.0000 0.0000
+ 10 10 0.2500 0.0000 0.0000 0.1803 -0.2000 0.0000 16.0000 0.3356
+ 0.9228 -0.2000 15.0000 1.0000 -0.1178 5.6715 0.0000 0.0000
+ 1 8 0.0000 0.0000 0.0000 -1.0000 -0.3000 1.0000 36.0000 0.7000
+ 10.1151 -0.3500 25.0000 1.0000 -0.1053 8.2003 1.0000 0.0000
+ 1 10 0.0000 0.0000 0.0000 0.5000 -0.2000 0.0000 16.0000 0.5000
+ 1.0001 -0.2000 15.0000 1.0000 -0.1000 10.0000 0.0000 0.0000
+ 4 10 0.0000 0.0000 0.0000 0.5000 -0.2000 0.0000 16.0000 0.5000
+ 1.0001 -0.2000 15.0000 1.0000 -0.1000 10.0000 0.0000 0.0000
+ 24 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
+ 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
+ 2 4 0.1644 1.3709 9.2452 1.0584 -1.0000 -1.0000
+ 1 3 0.0574 2.0187 10.2137 1.3690 1.1654 1.0655
+ 1 4 0.1517 2.0272 9.6569 1.3535 1.2479 1.1353
+ 3 4 0.2000 1.9069 9.1905 1.4065 1.0684 1.1889
+ 1 5 0.1618 1.7943 10.1042 1.7489 1.3150 1.4031
+ 2 5 0.0764 1.5838 10.1462 1.4206 -1.0000 -1.0000
+ 3 5 0.1022 1.9887 10.0605 1.5799 1.4000 -1.0000
+ 4 5 0.1505 1.9000 10.5104 1.8000 1.4000 -1.0000
+ 2 6 0.0100 1.6000 13.2979 1.8670 -1.0000 -1.0000
+ 3 6 0.0809 1.7000 11.4606 1.5177 -1.0000 -1.0000
+ 1 7 0.0535 1.7515 10.0067 -1.0000 -1.0000 -1.0000
+ 2 7 0.3000 1.8537 10.0198 -1.0000 -1.0000 -1.0000
+ 3 7 0.0510 1.7500 10.0075 1.7507 1.4382 -1.0000
+ 6 7 0.1801 1.8566 9.8498 0.1000 -1.0000 -1.0000
+ 3 8 0.1592 1.8283 11.7256 1.6655 -1.0000 -1.0000
+ 1 9 0.0500 1.7500 12.3500 0.1000 -1.0000 -1.0000
+ 2 9 0.0300 1.5200 12.5000 0.1000 -1.0000 -1.0000
+ 3 9 0.0348 1.7637 12.3562 1.7228 -1.0000 -1.0000
+ 4 9 0.0478 1.7704 12.8051 1.6100 -1.0000 -1.0000
+ 2 10 0.0568 1.6740 9.6297 1.2200 -1.0000 -1.0000
+ 3 10 0.1927 2.2551 11.2308 -1.0000 -1.0000 -1.0000
+ 9 10 0.1402 2.1604 10.9786 1.7505 -1.0000 -1.0000
+105 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
+ 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
+ 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
+ 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
+ 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
+ 1 1 3 50.2911 18.3401 1.0418 0.0000 3.1040 58.6562 1.0000
+ 3 1 3 83.7288 29.5362 2.8283 -1.4692 1.5617 0.0000 1.0617
+ 1 1 4 84.2398 10.1385 2.3130 0.0000 1.5312 0.0000 2.0980
+ 3 1 4 67.5803 39.8862 2.3060 0.0000 0.9145 32.5000 1.9739
+ 4 1 4 90.0000 9.5574 0.4968 0.0000 0.9683 0.0000 2.7844
+ 2 1 3 50.8332 11.4669 2.4757 0.0000 0.1245 0.0000 1.0000
+ 2 1 4 75.0372 19.1004 1.9247 0.0000 0.1000 0.0000 2.3387
+ 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
+ 1 3 1 68.4598 43.1414 0.7325 0.0000 2.4921 0.0000 1.1988
+ 1 3 3 87.7183 44.9344 1.3218 0.0000 1.1034 68.1072 1.3826
+ 1 3 4 71.0867 23.4830 2.9275 0.0000 3.0479 0.0000 1.6029
+ 3 3 3 88.9434 15.8528 2.0980 0.0000 2.9390 0.0000 1.0070
+ 3 3 4 76.0442 22.3422 2.3620 0.0000 2.6572 0.0000 1.4158
+ 4 3 4 72.1569 28.9819 2.0641 0.0000 3.0072 0.0000 1.0663
+ 1 3 2 90.0000 8.1508 7.5000 0.0000 1.2146 0.0000 2.9076
+ 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
+ 2 3 4 71.1670 30.4396 3.9888 0.0000 0.2502 0.0000 1.0000
+ 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
+ 1 4 1 80.5262 18.5381 1.1000 0.0000 2.7249 0.0000 1.0000
+ 1 4 3 82.0256 41.8626 0.5354 0.0000 2.1900 0.0000 1.8317
+ 1 4 4 70.7400 20.3843 1.9388 0.0000 2.9290 0.0000 2.0937
+ 3 4 3 75.9814 37.3204 1.4781 -18.0069 3.0584 0.0000 1.7111
+ 3 4 4 75.5885 41.8158 0.9233 -0.9193 3.0760 0.0000 1.1667
+ 4 4 4 72.5779 34.1792 1.7448 0.0000 2.9239 0.0000 2.7787
+ 1 4 2 70.5774 11.7931 2.0223 0.0000 0.2857 0.0000 2.0566
+ 2 4 3 80.9987 39.8572 1.4352 0.0000 0.4346 0.0000 3.0000
+ 2 4 4 74.3865 44.5000 1.0443 0.0000 0.1000 0.0000 1.0000
+ 2 4 2 84.9016 10.7720 4.7493 0.0000 0.1777 0.0000 1.0000
+ 1 2 3 0.0000 11.9933 1.0392 0.0000 0.6225 0.0000 1.0000
+ 1 2 4 0.0000 0.2839 4.2947 0.0000 0.2078 0.0000 1.5626
+ 1 2 5 0.0000 15.0000 3.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 3 2 4 0.0000 9.1296 0.6661 0.0000 0.1224 0.0000 1.7319
+ 4 2 4 0.0000 0.0100 0.3266 0.0000 0.1460 0.0000 1.3376
+ 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
+ 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 5 74.4180 33.4273 1.7018 0.1463 0.5000 0.0000 1.6178
+ 1 5 1 79.7037 28.2036 1.7073 0.1463 0.5000 0.0000 1.6453
+ 2 1 5 63.3289 29.4225 2.1326 0.0000 0.5000 0.0000 3.0000
+ 1 5 2 85.9449 38.3109 1.2492 0.0000 0.5000 0.0000 1.1000
+ 1 5 5 80.0000 25.0000 2.0000 0.0000 0.5000 0.0000 1.3830
+ 2 5 2 85.0000 15.1317 2.0000 0.0000 0.5000 0.0000 2.0000
+ 2 5 5 97.0064 32.1121 2.0242 0.0000 0.5000 0.0000 2.8568
+ 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 5 4 5 62.0000 33.4273 1.7018 0.1463 0.5000 0.0000 1.0500
+ 3 5 3 77.0699 39.4349 2.1313 -30.0000 0.9567 0.0000 1.1483
+ 1 5 3 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002
+ 1 5 4 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002
+ 4 1 5 60.0000 35.0000 3.0223 0.0000 2.3550 0.0000 1.2002
+ 3 5 4 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002
+ 5 1 7 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002
+ 1 3 5 73.0990 33.8942 1.2098 0.0000 0.8161 0.0000 1.1776
+ 3 3 5 83.9753 31.0715 3.5590 0.0000 0.8161 0.0000 1.1776
+ 2 3 5 76.9521 20.0000 2.0903 0.0000 1.0000 0.0000 1.0400
+ 2 6 2 0.0000 49.8261 0.2093 0.0000 2.0870 0.0000 2.2895
+ 2 2 6 0.0000 39.7818 3.1505 0.0000 1.1296 0.0000 1.1110
+ 6 2 6 0.0000 0.5047 0.8000 0.0000 0.8933 0.0000 4.6650
+ 2 6 6 0.0000 8.7037 0.0827 0.0000 3.5597 0.0000 1.1198
+ 3 6 3 0.0000 9.2317 0.1000 0.0000 1.0000 0.0000 1.0920
+ 6 3 6 0.0008 25.0000 8.0000 0.0000 1.0000 0.0000 3.0000
+ 2 3 6 66.0423 5.0000 1.0000 0.0000 1.0000 0.0000 1.2500
+ 2 6 3 0.0000 0.5000 0.1000 0.0000 1.0000 0.0000 3.0000
+ 3 3 6 70.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.2500
+ 3 7 3 90.0000 12.1770 1.6289 -25.0000 0.7871 0.0000 1.5858
+ 2 3 7 100.0000 13.3828 1.1885 0.0000 3.4174 0.0000 1.0400
+ 3 3 7 60.0000 40.0000 4.0000 0.0000 1.0000 0.0000 1.0400
+ 3 2 7 0.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.0400
+ 6 3 7 41.7961 3.4184 7.4578 0.0000 -0.2958 0.0000 1.0542
+ 7 3 7 56.8552 16.2322 2.3775 0.0000 0.5115 0.0000 2.2529
+ 1 3 7 56.2280 5.8091 2.7134 0.0000 2.5572 0.0000 2.6463
+ 2 7 3 75.0000 25.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 3 7 7 70.0000 25.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 3 9 3 96.2265 4.5610 12.0000 0.0000 0.3211 0.0000 1.5204
+ 3 9 3 0.0000 9.1552 7.9919 0.0000 0.1660 0.0000 1.5386
+ 9 3 9 100.0000 10.1065 6.0000 0.0000 1.0000 0.0000 3.6601
+ 2 3 9 55.0417 3.5032 3.9979 0.0000 1.5171 0.0000 1.0400
+ 3 3 9 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 3 9 9 66.7783 14.3146 0.7911 0.0000 1.0000 0.0000 1.2333
+ 3 9 10 96.6924 9.4823 5.7883 0.0000 0.2248 0.0000 2.2640
+ 3 9 10 0.0000 3.8549 3.7230 0.0000 0.1482 0.0000 1.0400
+ 9 10 9 0.0000 11.2336 6.8851 0.0000 1.0000 0.0000 1.0893
+ 9 9 10 90.0000 5.0811 5.2147 0.0000 1.0000 0.0000 1.8538
+ 10 9 10 0.0100 21.1482 0.3506 0.0000 1.0000 0.0000 1.4361
+ 3 2 10 0.0000 0.0100 0.5211 0.0000 0.0000 0.0000 1.3859
+ 3 9 4 100.0000 28.1532 12.0000 0.0000 0.2932 0.0000 1.6489
+ 3 9 4 0.0000 22.7457 2.9039 0.0000 0.5593 0.0000 1.9764
+ 4 9 4 87.0081 27.6432 3.9735 0.0000 4.0000 0.0000 1.4578
+ 4 9 4 0.0000 22.8998 3.1077 0.0000 3.0000 0.0000 1.0696
+ 9 4 9 100.0000 10.1065 6.0000 0.0000 1.0000 0.0000 3.6601
+ 2 4 9 80.0000 3.5601 3.3645 0.0000 1.5171 0.0000 1.0400
+ 3 4 9 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 4 3 9 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 4 4 9 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 4 9 9 66.7783 14.3146 0.7911 0.0000 1.0000 0.0000 1.2333
+ 4 9 10 95.2122 5.7090 12.0000 0.0000 0.2248 0.0000 2.8936
+ 4 9 10 0.0000 9.0054 7.9511 0.0000 0.1482 0.0000 1.6245
+ 4 2 10 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 1 3 9 55.0000 15.0000 1.0000 0.0000 1.0000 0.0000 1.5000
+ 1 4 9 55.0000 15.0000 1.0000 0.0000 1.0000 0.0000 1.5000
+ 65 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
+ 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
+ 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
+ 1 1 1 3 -1.7110 80.0000 -0.2359 -5.2001 -1.1000 0.0000 0.0000
+ 2 1 1 3 -0.3927 52.3859 -0.1262 -5.5142 -1.0978 0.0000 0.0000
+ 3 1 1 3 -0.3875 39.8693 -1.0000 -4.2725 -0.8614 0.0000 0.0000
+ 1 1 3 1 -1.0000 100.0000 -0.5000 -3.3866 -0.9000 0.0000 0.0000
+ 1 1 3 2 2.5000 7.7650 -0.0950 -5.4799 -0.9000 0.0000 0.0000
+ 2 1 3 1 -2.3881 22.6828 0.9904 -4.2387 -0.9000 0.0000 0.0000
+ 2 1 3 2 -0.2104 27.3978 0.6069 -2.8980 -1.1000 0.0000 0.0000
+ 2 1 3 3 0.4468 100.0000 1.0000 -2.5394 -2.8274 0.0000 0.0000
+ 3 1 3 1 -2.1418 79.7275 0.2542 -2.7941 -3.0437 0.0000 0.0000
+ 3 1 3 2 1.9882 63.8269 1.0000 -2.5000 -3.0476 0.0000 0.0000
+ 1 3 3 2 -2.5000 -8.5100 0.9929 -2.7837 -2.9498 0.0000 0.0000
+ 2 3 3 2 0.8712 -25.0000 -1.0000 -5.9380 0.0000 0.0000 0.0000
+ 1 3 3 3 2.5000 -14.6780 0.9747 -3.2575 -0.9972 0.0000 0.0000
+ 2 3 3 3 -2.5000 80.0000 -0.9301 -7.9509 0.0000 0.0000 0.0000
+ 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -0.9000 0.0000 0.0000
+ 1 1 4 2 0.6037 56.3555 0.0285 -8.0000 -1.9825 0.0000 0.0000
+ 2 1 4 2 -1.0000 78.4370 0.3119 -7.1387 -2.1051 0.0000 0.0000
+ 3 1 4 2 0.7764 100.0000 1.0000 -6.9028 -2.5261 0.0000 0.0000
+ 3 1 1 4 -0.5198 100.0000 1.0000 -4.8332 -0.9511 0.0000 0.0000
+ 4 1 1 4 -1.0000 59.5975 -0.3713 -3.9962 -1.7241 0.0000 0.0000
+ 1 1 4 1 1.0000 8.3519 0.6178 -2.6773 -1.6589 0.0000 0.0000
+ 3 1 4 1 -1.0000 -5.0000 -0.5000 -2.5000 -1.8038 0.0000 0.0000
+ 2 1 1 4 1.0000 4.3452 -0.1118 -2.5000 -1.9000 0.0000 0.0000
+ 4 1 4 2 1.0000 100.0000 1.0000 -6.7984 -2.0202 0.0000 0.0000
+ 2 1 4 1 -0.5497 45.4111 -0.0273 -5.8245 -1.5996 0.0000 0.0000
+ 4 1 3 1 -1.0000 49.9789 -0.5000 -2.8260 -3.0437 0.0000 0.0000
+ 4 1 3 2 1.0000 0.4658 1.0000 -7.4822 -3.0476 0.0000 0.0000
+ 1 1 1 4 -1.0000 17.4576 -0.1903 -5.7460 -2.0000 0.0000 0.0000
+ 4 1 4 1 -1.0000 34.3800 0.1127 -4.0964 -2.0051 0.0000 0.0000
+ 0 1 2 0 2.0735 0.1000 0.0100 -4.0000 0.0000 0.0000 0.0000
+ 0 2 2 0 0.0000 0.1000 0.0100 -4.0000 0.0000 0.0000 0.0000
+ 0 2 3 0 0.0000 0.1000 0.0200 -4.0000 0.0000 0.0000 0.0000
+ 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
+ 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
+ 0 1 4 0 0.2176 40.4126 0.3535 -3.9875 -2.0051 0.0000 0.0000
+ 0 2 4 0 0.0000 0.1000 0.0100 -5.0000 0.0000 0.0000 0.0000
+ 0 3 4 0 1.1397 61.3225 0.5139 -3.8507 -2.7831 0.0000 0.0000
+ 0 4 4 0 0.7265 44.3155 1.0000 -4.4046 -2.0000 0.0000 0.0000
+ 4 1 4 4 -0.0949 8.7582 0.3310 -7.9430 -2.0000 0.0000 0.0000
+ 0 1 5 0 0.8251 92.1468 0.7176 -4.2341 0.0000 0.0000 0.0000
+ 0 5 5 0 0.1291 -5.0000 0.9649 -5.0903 0.0000 0.0000 0.0000
+ 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
+ 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
+ 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
+ 1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000
+ 1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000
+ 3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000
+ 2 3 9 3 -1.5000 6.8333 -0.1978 -1.4683 0.0000 0.0000 0.0000
+ 2 3 9 4 -0.6181 7.1542 -0.0047 -1.6577 0.0000 0.0000 0.0000
+ 2 4 9 3 -1.5000 1.7820 -1.0000 -5.4916 0.0000 0.0000 0.0000
+ 2 4 9 4 -0.1959 2.3626 -1.0000 -3.0702 0.0000 0.0000 0.0000
+ 2 1 4 9 0.0000 10.0000 0.3000 -6.0000 -1.0000 0.0000 0.0000
+ 2 3 9 10 0.1589 12.5000 0.4388 -1.5000 0.0000 0.0000 0.0000
+ 7 1 1 7 0.6734 81.0129 0.1554 -8.3462 -1.7255 0.0000 0.0000
+ 0 1 7 0 0.9827 45.6811 0.9724 -3.7795 0.0000 0.0000 0.0000
+ 0 7 7 0 1.1700 45.0064 0.8082 -4.0860 0.0000 0.0000 0.0000
+ 1 1 1 7 -0.1201 19.6051 0.1981 -10.7018 -1.7255 0.0000 0.0000
+ 2 1 3 7 -1.5000 99.6206 0.0516 -8.1129 0.0000 0.0000 0.0000
+ 2 3 7 3 -1.5000 -1.0000 0.2523 -2.7183 0.0000 0.0000 0.0000
+ 1 3 7 3 -1.5000 50.2166 0.9871 -3.6395 0.0000 0.0000 0.0000
+ 7 3 7 3 1.5000 -0.9128 0.0100 -6.2667 0.0000 0.0000 0.0000
+ 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.1200 -3.5800 1.4500 19.5000
+ 3 2 4 2.0656 -6.5000 1.4500 19.5000
+ 4 2 3 1.7500 -1.5000 1.4500 19.5000
+ 4 2 4 1.9131 -2.4603 1.4500 19.5000
+ 3 2 5 1.5000 -2.0000 1.4500 19.5000
+ 4 2 5 1.5000 -2.0000 1.4500 19.5000
+ 5 2 3 1.5000 -2.0000 1.4500 19.5000
+ 5 2 4 1.5000 -2.0000 1.4500 19.5000
+ 5 2 5 1.5000 -2.0000 1.4500 19.5000
diff --git a/puremd_rc_1003/environ/ffield.water b/puremd_rc_1003/data/ffield.water
old mode 100644
new mode 100755
similarity index 100%
rename from puremd_rc_1003/environ/ffield.water
rename to puremd_rc_1003/data/ffield.water
diff --git a/puremd_rc_1003/data/script/command.txt b/puremd_rc_1003/data/script/command.txt
new file mode 100644
index 00000000..d38abcb7
--- /dev/null
+++ b/puremd_rc_1003/data/script/command.txt
@@ -0,0 +1,30 @@
+###
+# 1. Convert the pdb file to custom format which is an intermediate format
+# below is the awk command. Paste this command on the command line and
+# change the file names appropriately.
+###
+awk '{if($1=="CRYST1") print "BOXGEO", $2, $3, $4, $5, $6, $7; if($1=="ATOM")
+print $2, $3, $12, $6, $7, $8;}' <input-file>.pdb >& <output-file>.cus
+
+
+###
+#
+# 2. Convert the custom format to geo format with the following command
+# replicate_geo.awk script can also be used to replicate the box in
+# any of the x, y, z directions. They are set as 1, 1, 1 for now.
+# If you want to replicate it, just change these numbers at the beginning
+# of the replicate_geo.awk file.
+###
+
+awk -f replicate_geo.awk <output-file>.cus > <output-flie>.water.geo
+
+
+###
+#
+# 3. Open the geo file and insert a line below the BOXGEO line
+# BOXGEO is the very first line which contains the BOX geometry
+# The new line to be inserted contains the number of atoms in the
+# newly created geo file. This number should be equal to the
+# total number of lines in the geo file - (2). one is the first line
+# which is the BOXGEO line and second one is for the newly inserted line.
+###
diff --git a/puremd_rc_1003/data/script/replicate_geo.awk b/puremd_rc_1003/data/script/replicate_geo.awk
new file mode 100755
index 00000000..2231365a
--- /dev/null
+++ b/puremd_rc_1003/data/script/replicate_geo.awk
@@ -0,0 +1,60 @@
+# replicates an orthogonal box as many times as given
+# by replicate_x, replicate_y, replicate_z parameters
+# while reading the pdb file, some problems may arise
+# if the fields are not separated as expected.
+# make sure to check for those if output is not as expected.
+
+BEGIN{
+ replicate_x = 1;
+ replicate_y = 1;
+ replicate_z = 1;
+
+ num_atoms = 0;
+}
+{
+ # collect atom info
+ if( $1 == "BOXGEO" ) {
+ box[0] = $2;
+ box[1] = $3;
+ box[2] = $4;
+
+ box_ang[0] = $5;
+ box_ang[1] = $6;
+ box_ang[2] = $7;
+ }
+ else if( NF == 6 ) {
+ atom_id[num_atoms] = $1;
+ atom_type[num_atoms] = $2;
+ atom_name[num_atoms] = $3;
+ atom_pos[num_atoms, 0] = $4;
+ atom_pos[num_atoms, 1] = $5;
+ atom_pos[num_atoms, 2] = $6;
+
+ ++num_atoms;
+ }
+}
+END{
+ new_atoms = 0;
+
+ printf( "%6s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f\n",
+ "BOXGEO", box[0]*replicate_x, box[1]*replicate_y, box[2]*replicate_z,
+ box_ang[0], box_ang[1], box_ang[2] );
+
+ for( i = 0; i < replicate_x; ++i )
+ for( j = 0; j < replicate_y; ++j )
+ for( k = 0; k < replicate_z; ++k ){
+ base_x = i * box[0];
+ base_y = j * box[1];
+ base_z = k * box[2];
+
+ for( n = 0; n < num_atoms; ++n ) {
+ ref = new_atoms % num_atoms;
+ printf( "%d %s %s %8.3f %8.3f %8.3f\n",\
+ new_atoms+1, atom_type[ref], atom_name[ref],
+ base_x + atom_pos[ref,0],
+ base_y + atom_pos[ref,1],
+ base_z + atom_pos[ref,2] );
+ ++new_atoms;
+ }
+ }
+}
diff --git a/puremd_rc_1003/data/silica-systems/silica-12/ffield.water b/puremd_rc_1003/data/silica-systems/silica-12/ffield.water
new file mode 100644
index 00000000..cb52c7f1
--- /dev/null
+++ b/puremd_rc_1003/data/silica-systems/silica-12/ffield.water
@@ -0,0 +1,364 @@
+Reactive MD-force field: Water
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.5469 !Overcoordination parameter
+ 26.5405 !Valency angle conjugation parameter
+ 1.7224 !Triple bond stabilisation parameter
+ 6.8702 !Triple bond stabilisation parameter
+ 60.4850 !C2-correction
+ 1.0588 !Undercoordination parameter
+ 4.6000 !Triple bond stabilisation parameter
+ 12.1176 !Undercoordination parameter
+ 13.3056 !Undercoordination parameter
+ -70.5044 !Triple bond stabilization energy
+ 0.0000 !Lower Taper-radius
+ 10.0000 !Upper Taper-radius
+ 2.8793 !Not used
+ 33.8667 !Valency undercoordination
+ 6.0891 !Valency angle/lone pair parameter
+ 1.0563 !Valency angle
+ 2.0384 !Valency angle parameter
+ 6.1431 !Not used
+ 6.9290 !Double bond/angle parameter
+ 0.3989 !Double bond/angle parameter: overcoord
+ 3.9954 !Double bond/angle parameter: overcoord
+ -2.4837 !Not used
+ 5.7796 !Torsion/BO parameter
+ 10.0000 !Torsion overcoordination
+ 1.9487 !Torsion overcoordination
+ -1.2327 !Conjugation 0 (not used)
+ 2.1645 !Conjugation
+ 1.5591 !vdWaals shielding
+ 0.1000 !Cutoff for bond order (*100)
+ 2.1365 !Valency angle conjugation parameter
+ 0.6991 !Overcoordination parameter
+ 50.0000 !Overcoordination parameter
+ 1.8512 !Valency/lone pair parameter
+ 0.5000 !Not used
+ 20.0000 !Not used
+ 5.0000 !Molecular energy (not used)
+ 0.0000 !Molecular energy (not used)
+ 2.6962 !Valency angle conjugation parameter
+ 15 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
+ alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
+ cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
+ ov/un;val1;n.u.;val3,vval4
+ C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000
+ 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000
+ 1.2114 0.0000 202.5551 8.9539 34.9289 13.5366 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
+ 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
+ -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
+ -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
+ 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
+ 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
+ -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2333 3.0000 14.0000 1.9324 0.1376 0.8596 1.1748 5.0000
+ 10.0667 7.8431 4.0000 32.2482 100.0000 6.8418 6.3404 2.0000
+ 1.0433 13.7673 119.9837 2.1961 3.0696 2.7683 0.9745 0.0000
+ -4.3875 2.6192 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
+ S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000
+ 9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
+ 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000
+ -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
+ Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
+ 11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
+ -1.0000 0.0000 126.5182 6.4918 8.5961 0.2368 0.8563 0.0000
+ -3.8112 3.1873 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Pt 1.9907 3.0000 195.0800 1.9980 0.2452 0.8218 -1.0000 3.0000
+ 12.8669 3.2118 3.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 142.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -6.7740 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Zr 2.1000 4.0000 91.2240 2.1970 0.2542 0.8218 -1.0000 4.0000
+ 12.8545 3.5938 4.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 107.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Ni 1.8503 2.0000 58.6900 1.9219 0.1582 0.8218 -1.0000 2.0000
+ 12.1238 4.0351 2.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 95.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Au 1.8503 1.0000 196.9665 1.9219 0.1582 0.8218 -1.0000 1.0000
+ 12.1238 4.0351 1.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 72.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ V 2.2657 3.0000 50.9415 1.7992 0.3005 0.6743 0.1000 5.0000
+ 12.3879 5.2243 3.0000 0.0000 0.0000 -0.3628 6.6023 0.0000
+ -1.0000 0.0000 117.6300 23.1946 6.5795 0.0000 0.8563 0.0000
+ -3.5389 1.5012 1.0338 3.0000 3.6411 0.0000 0.0000 0.0000
+ Bi 2.1949 3.0000 208.9804 2.4429 0.1607 0.4960 0.0535 5.0000
+ 12.9571 35.5167 3.0000 0.0000 0.0000 -0.1926 6.4153 0.0000
+ -1.0000 0.5785 52.6300 3.8978 0.9856 0.0314 0.8563 0.0000
+ -2.5000 5.0597 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
+ Ti 0.1000 4.0000 47.8800 2.0000 0.1659 0.6037 0.1000 4.0000
+ 13.2535 4.0063 4.0000 -5.0000 0.0000 -0.1864 5.9304 0.0000
+ -1.0000 0.0000 129.6300 22.8461 1.8515 0.0064 0.8563 0.0000
+ -3.4122 3.2711 1.0338 6.2998 2.2632 0.0000 0.0000 0.0000
+ Mo 2.4710 5.6504 95.9400 1.8000 0.3285 1.0000 0.1000 6.0000
+ 13.0000 45.0000 4.0000 0.0000 0.0000 0.6062 6.1484 0.0000
+ 0.1000 0.0000 152.6300 3.7659 0.0689 2.9902 0.8563 0.0000
+ -16.7660 3.1072 1.0338 8.0000 3.4590 0.0000 0.0000 0.0000
+ X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
+ 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
+ -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
+ -11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000
+ 40 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
+ 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
+ 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
+ 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
+ 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000
+ 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
+ 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
+ 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000
+ 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000
+ 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
+ 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
+ 1 4 134.1215 140.2179 79.9745 0.0163 -0.1428 1.0000 27.0617 0.2000
+ 0.1387 -0.3681 7.1611 1.0000 -0.1000 5.0825 1.0000 0.0000
+ 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000
+ 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000
+ 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828
+ 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000
+ 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
+ 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
+ 2 4 231.8173 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4402
+ 8.8910 1.0000 0.0000 1.0000 -0.0327 6.5754 0.0000 0.0000
+ 1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000
+ 0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000
+ 2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000
+ 9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000
+ 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
+ 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
+ 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
+ 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
+ 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
+ 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
+ 6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
+ 0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
+ 2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
+ 17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
+ 3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
+ 1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
+ 4 6 185.4488 39.2832 43.3991 -0.1922 -0.3000 1.0000 36.0000 0.8217
+ 0.8538 -0.3887 4.4334 1.0000 -0.5241 4.4529 1.0000 0.0000
+ 7 7 90.1462 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3484
+ 1.0000 -0.2000 15.0000 1.0000 -0.1014 5.7631 0.0000 0.0000
+ 8 8 85.2900 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.5438
+ 1.0000 -0.2000 15.0000 1.0000 -0.1001 5.5699 0.0000 0.0000
+ 9 9 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 10 10 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 11 11 36.2751 0.0000 0.0000 0.8059 -0.3000 0.0000 16.0000 0.1826
+ 0.3414 -0.3000 16.0000 1.0000 -0.0717 7.9108 0.0000 0.0000
+ 3 11 106.8008 67.5543 0.0000 0.0323 -0.3000 1.0000 36.0000 0.1000
+ 0.2670 -0.3402 16.0000 1.0000 -0.1761 4.6698 1.0000 0.0000
+ 2 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 12 12 66.0677 0.0000 0.0000 -0.9557 -0.2000 0.0000 16.0000 0.2865
+ 0.5847 -0.2000 15.0000 1.0000 -0.0856 5.2857 0.0000 0.0000
+ 3 12 152.2407 57.6204 0.0000 -0.8033 -0.3000 1.0000 36.0000 0.0498
+ 1.8097 -0.3800 16.0000 1.0000 -0.2379 8.0000 1.0000 0.0000
+ 2 12 95.9209 0.0000 0.0000 -0.0153 -0.3000 1.0000 36.0000 0.0100
+ 1.0000 -0.2062 8.6647 1.0000 -0.1911 4.0000 1.0000 0.0000
+ 1 12 78.9091 40.6322 0.0000 0.0040 -0.3000 1.0000 36.0000 0.0384
+ 0.0904 -0.1209 12.3682 1.0000 -0.1613 4.3849 1.0000 0.0000
+ 13 13 71.3016 10.0000 0.0000 -0.1571 -0.2000 0.0000 16.0000 0.3311
+ 0.1822 -0.2000 15.0000 1.0000 -0.1860 6.5172 0.0000 0.0000
+ 3 13 112.7130 29.8084 0.0000 -0.9010 -0.3000 1.0000 36.0000 0.5508
+ 0.1006 -0.2492 16.9476 1.0000 -0.1919 5.4797 1.0000 0.0000
+ 1 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 2 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 14 0.5356 0.9614 0.0000 0.3817 -0.3000 1.0000 36.0000 0.2142
+ 0.6116 -0.2579 6.1366 1.0000 -0.0913 6.6008 1.0000 0.0000
+ 2 14 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.3027 4.6243 1.0000 -0.4578 3.5219 1.0000 0.0000
+ 3 14 112.7070 10.0000 135.5011 0.9277 -0.2354 1.0000 19.1731 1.2334
+ 0.9822 -0.1837 7.2216 1.0000 -0.1264 6.1257 1.0000 0.0000
+ 14 14 44.6382 0.0000 0.0000 1.0000 -0.3000 0.0000 16.0000 0.2890
+ 0.3384 -0.3000 16.0000 1.0000 -0.1862 7.4588 0.0000 0.0000
+ 12 14 50.0000 0.0000 0.0000 0.1000 -0.3000 0.0000 16.0000 0.3000
+ 1.0000 -0.3000 16.0000 1.0000 -0.2000 8.0000 0.0000 0.0000
+ 20 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
+ 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
+ 2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000
+ 1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706
+ 1 4 0.1447 1.8766 9.7990 1.3436 1.1885 1.1363
+ 3 4 0.1048 2.0003 10.1220 1.3173 1.1096 1.0206
+ 2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000
+ 3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000
+ 1 11 0.1995 2.2133 13.0000 0.0102 1.4868 -1.0000
+ 2 11 0.1319 1.5855 12.5457 0.0099 1.5065 -1.0000
+ 3 11 0.0813 1.8649 10.8791 1.6498 1.6445 -1.0000
+ 1 12 0.4235 1.7716 11.3664 1.8000 1.7212 -1.0000
+ 2 12 0.0754 1.6033 12.4204 1.6896 -1.5000 -1.0000
+ 3 12 0.1648 2.1260 11.2425 2.0692 1.6939 -1.0000
+ 2 13 0.1340 1.8546 11.5784 1.0000 -1.0000 -1.0000
+ 3 13 0.1280 1.8000 10.5743 1.7358 1.5296 -1.0000
+ 1 13 0.1301 1.9382 11.1255 0.0100 -1.0000 -1.0000
+ 1 14 0.1495 2.0794 12.2376 0.0100 1.4060 -1.0000
+ 2 14 0.0795 1.6794 11.2376 0.0100 1.2060 -1.0000
+ 3 14 0.2101 2.0342 10.4729 1.6019 1.4781 1.6548
+ 97 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
+ 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
+ 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
+ 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
+ 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
+ 1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463
+ 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503
+ 1 1 4 66.1305 12.4661 7.0000 0.0000 3.0000 50.0000 1.1880
+ 3 1 4 73.9544 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 4 1 4 64.1581 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900
+ 2 1 4 74.2929 31.0883 2.6184 0.0000 0.0755 0.0000 1.0500
+ 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
+ 1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684
+ 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000
+ 1 3 4 82.4890 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
+ 3 3 4 84.3637 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 4 3 4 89.7071 31.4554 0.9953 0.0000 1.6310 0.0000 1.1519
+ 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924
+ 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
+ 2 3 4 75.6201 18.7919 0.9833 0.0000 0.1218 0.0000 1.0500
+ 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
+ 1 4 1 66.0330 22.0295 1.4442 0.0000 1.6777 0.0000 1.0500
+ 1 4 3 103.3204 33.0381 0.5787 0.0000 1.6777 0.0000 1.0500
+ 1 4 4 104.1335 8.6043 1.6495 0.0000 1.6777 0.0000 1.0500
+ 3 4 3 74.1978 42.1786 1.7845 -18.0069 1.6777 0.0000 1.0500
+ 3 4 4 74.8600 43.7354 1.1572 -0.9193 1.6777 0.0000 1.0500
+ 4 4 4 75.0538 14.8267 5.2794 0.0000 1.6777 0.0000 1.0500
+ 1 4 2 69.1106 25.5067 1.1003 0.0000 0.0222 0.0000 1.0369
+ 2 4 3 81.3686 40.0712 2.2396 0.0000 0.0222 0.0000 1.0369
+ 2 4 4 83.0104 43.4766 1.5328 0.0000 0.0222 0.0000 1.0500
+ 2 4 2 70.8687 12.0168 5.0132 0.0000 0.0222 0.0000 1.1243
+ 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
+ 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
+ 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
+ 1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
+ 1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
+ 2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
+ 2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
+ 3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
+ 2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
+ 3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
+ 6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
+ 2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
+ 3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
+ 2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
+ 6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
+ 3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
+ 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 11 3 62.4906 31.5023 1.3328 0.0000 2.8731 0.0000 1.0794
+ 11 3 11 31.0790 19.3435 0.4919 0.0000 2.9625 0.0000 3.0000
+ 3 3 11 100.0000 14.7642 7.0000 0.0000 1.0585 0.0000 1.1599
+ 1 3 11 60.7895 13.6681 0.7546 0.0000 2.1747 0.0000 2.9508
+ 2 3 11 100.0000 5.0000 1.4335 0.0000 1.2363 0.0000 5.0000
+ 3 12 12 23.8296 8.9089 7.0000 0.0000 1.0000 0.0000 2.8891
+ 3 12 3 87.0764 19.4489 2.5080 0.0000 2.6056 0.0000 3.0000
+ 12 3 12 72.7369 13.7522 5.0243 0.0000 2.9700 0.0000 1.5506
+ 3 3 12 68.8771 10.5000 2.5500 0.0000 2.5729 0.0000 1.5892
+ 2 3 12 99.5836 5.4142 2.2105 0.0000 1.0513 0.0000 1.1000
+ 1 3 12 90.0000 12.1772 2.2055 0.0000 1.9064 0.0000 2.6056
+ 1 1 12 71.1708 32.6379 0.4516 0.0000 2.1609 0.0000 1.1000
+ 1 12 3 90.0000 45.0000 0.9335 0.0000 0.2140 0.0000 1.4846
+ 1 12 1 87.6204 45.0000 1.2740 0.0000 1.1519 0.0000 1.1000
+ 3 1 12 54.7020 3.2967 7.0000 0.0000 2.0408 0.0000 2.4032
+ 2 12 3 90.0000 28.2099 1.8036 0.0000 1.5461 0.0000 1.2304
+ 2 12 2 90.0000 36.3001 0.6409 0.0000 3.0000 0.0000 1.7755
+ 1 12 2 89.5835 45.0000 0.8465 0.0000 1.2118 0.0000 2.2282
+ 2 1 12 68.7714 22.9669 0.4631 0.0000 2.4269 0.0000 1.4680
+ 2 2 12 0.0000 30.2898 3.9181 0.0000 0.9914 0.0000 1.3121
+ 3 2 12 0.0000 1.0000 4.1706 0.0000 1.0100 0.0000 1.1000
+ 1 2 12 0.0000 1.0000 3.9722 0.0000 1.0075 0.0000 1.2984
+ 3 13 3 73.6321 10.6453 2.7693 0.0000 0.0500 0.0000 1.9906
+ 13 3 13 100.0000 5.0270 5.0000 0.0000 1.2768 0.0000 2.0630
+ 3 3 13 52.3127 40.0000 1.1362 0.0000 1.5100 0.0000 1.1000
+ 3 13 13 66.6695 0.0036 3.2646 0.0000 0.0581 0.0000 1.3741
+ 2 3 13 100.0000 3.8927 8.0000 0.0000 2.0000 0.0000 1.1000
+ 1 3 13 96.6040 9.4537 8.0000 0.0000 0.3285 0.0000 4.0000
+ 3 14 3 79.6765 50.0000 1.0502 -0.0016 0.1000 0.0000 1.4583
+ 14 3 14 20.2100 37.6165 0.6059 0.0000 0.1531 0.0000 2.0586
+ 3 3 14 38.5570 11.9307 0.9911 0.0000 0.8422 0.0000 1.0500
+ 3 14 14 5.8342 0.0724 0.1000 0.0000 0.5490 0.0000 1.7839
+ 2 3 14 81.8943 7.2820 2.1490 0.0000 0.6873 0.0000 3.2184
+ 1 3 14 75.5634 8.3289 1.0236 0.0000 2.0875 0.0000 1.0500
+ 12 3 14 30.0000 5.0000 0.5000 0.0000 0.5000 0.0000 1.2500
+ 47 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
+ 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
+ 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
+ 1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000
+ 2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000
+ 3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000
+ 1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000
+ 1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000
+ 2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000
+ 2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000
+ 1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000
+ 2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000
+ 3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000
+ 3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000
+ 3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000
+ 1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000
+ 1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000
+ 2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
+ 1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000
+ 2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
+ 3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
+ 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
+ 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
+ 0 1 4 0 -2.4242 128.1636 0.3739 -6.6098 -2.0000 0.0000 0.0000
+ 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 4 0 1.4816 55.6641 0.0004 -7.0465 -2.7203 0.0000 0.0000
+ 0 4 4 0 -0.3244 27.7086 0.0039 -2.8272 -2.0000 0.0000 0.0000
+ 4 1 4 4 -5.5181 8.9706 0.0004 -6.1782 -2.0000 0.0000 0.0000
+ 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
+ 0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000
+ 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
+ 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
+ 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
+ 2 1 3 14 1.6297 56.8132 0.3398 -2.6912 -2.1000 0.0000 0.0000
+ 1 1 3 14 -0.0427 13.4096 0.9351 -6.5245 -2.1000 0.0000 0.0000
+ 2 3 14 3 2.5000 11.6208 1.0000 -9.0000 -1.0000 0.0000 0.0000
+ 2 1 3 12 -0.2500 45.7639 0.3000 -3.5745 -2.1565 0.0000 0.0000
+ 1 1 3 12 -0.2500 69.1094 0.3000 -3.0983 -2.1565 0.0000 0.0000
+ 2 3 12 3 -0.4306 7.5000 -0.5000 -6.9948 -1.0000 0.0000 0.0000
+ 2 3 11 3 1.8627 9.7180 -1.0000 -7.2224 -1.0000 0.0000 0.0000
+ 1 3 11 3 2.5000 23.9443 1.0000 -3.2267 -1.0000 0.0000 0.0000
+ 1 1 3 11 0.9114 62.5039 -0.2389 -3.2976 -1.0000 0.0000 0.0000
+ 2 1 3 11 0.5000 35.0000 0.5000 -4.0000 -1.0000 0.0000 0.0000
+ 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.1200 -3.5800 1.4500 19.5000
+ 3 2 4 2.0000 -6.0000 1.7976 3.0000
+ 4 2 3 1.2000 -2.0000 1.7976 3.0000
+ 4 2 4 1.2979 -6.0000 1.7976 3.0000
+ 3 2 5 1.5000 -2.0000 1.7976 3.0000
+ 4 2 5 1.5000 -2.0000 1.7976 3.0000
+ 5 2 3 1.5000 -2.0000 1.7976 3.0000
+ 5 2 4 1.5000 -2.0000 1.7976 3.0000
+ 5 2 5 1.5000 -2.0000 1.7976 3.0000
diff --git a/puremd_rc_1003/data/silica-systems/silica-12/parallel_control b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control
new file mode 100644
index 00000000..30fd9984
--- /dev/null
+++ b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control
@@ -0,0 +1,44 @@
+simulation_name water.10 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 3 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.111 b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.111
new file mode 100644
index 00000000..565fac45
--- /dev/null
+++ b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.111
@@ -0,0 +1,44 @@
+simulation_name silica.10.111 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 1 1 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.112 b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.112
new file mode 100644
index 00000000..dc03e9bc
--- /dev/null
+++ b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.112
@@ -0,0 +1,44 @@
+simulation_name silica.10.112 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 1 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.122 b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.122
new file mode 100644
index 00000000..6fcb9a9a
--- /dev/null
+++ b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.122
@@ -0,0 +1,44 @@
+simulation_name silica.10.122 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 2 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.222 b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.222
new file mode 100644
index 00000000..5fec5f3a
--- /dev/null
+++ b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.222
@@ -0,0 +1,44 @@
+simulation_name silica.10.222 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.223 b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.223
new file mode 100644
index 00000000..f8479435
--- /dev/null
+++ b/puremd_rc_1003/data/silica-systems/silica-12/parallel_control.223
@@ -0,0 +1,44 @@
+simulation_name silica.10.223 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 3 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/silica-systems/silica-6/ffield.water b/puremd_rc_1003/data/silica-systems/silica-6/ffield.water
new file mode 100644
index 00000000..cb52c7f1
--- /dev/null
+++ b/puremd_rc_1003/data/silica-systems/silica-6/ffield.water
@@ -0,0 +1,364 @@
+Reactive MD-force field: Water
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.5469 !Overcoordination parameter
+ 26.5405 !Valency angle conjugation parameter
+ 1.7224 !Triple bond stabilisation parameter
+ 6.8702 !Triple bond stabilisation parameter
+ 60.4850 !C2-correction
+ 1.0588 !Undercoordination parameter
+ 4.6000 !Triple bond stabilisation parameter
+ 12.1176 !Undercoordination parameter
+ 13.3056 !Undercoordination parameter
+ -70.5044 !Triple bond stabilization energy
+ 0.0000 !Lower Taper-radius
+ 10.0000 !Upper Taper-radius
+ 2.8793 !Not used
+ 33.8667 !Valency undercoordination
+ 6.0891 !Valency angle/lone pair parameter
+ 1.0563 !Valency angle
+ 2.0384 !Valency angle parameter
+ 6.1431 !Not used
+ 6.9290 !Double bond/angle parameter
+ 0.3989 !Double bond/angle parameter: overcoord
+ 3.9954 !Double bond/angle parameter: overcoord
+ -2.4837 !Not used
+ 5.7796 !Torsion/BO parameter
+ 10.0000 !Torsion overcoordination
+ 1.9487 !Torsion overcoordination
+ -1.2327 !Conjugation 0 (not used)
+ 2.1645 !Conjugation
+ 1.5591 !vdWaals shielding
+ 0.1000 !Cutoff for bond order (*100)
+ 2.1365 !Valency angle conjugation parameter
+ 0.6991 !Overcoordination parameter
+ 50.0000 !Overcoordination parameter
+ 1.8512 !Valency/lone pair parameter
+ 0.5000 !Not used
+ 20.0000 !Not used
+ 5.0000 !Molecular energy (not used)
+ 0.0000 !Molecular energy (not used)
+ 2.6962 !Valency angle conjugation parameter
+ 15 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
+ alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
+ cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
+ ov/un;val1;n.u.;val3,vval4
+ C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000
+ 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000
+ 1.2114 0.0000 202.5551 8.9539 34.9289 13.5366 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
+ 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
+ -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
+ -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
+ 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
+ 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
+ -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2333 3.0000 14.0000 1.9324 0.1376 0.8596 1.1748 5.0000
+ 10.0667 7.8431 4.0000 32.2482 100.0000 6.8418 6.3404 2.0000
+ 1.0433 13.7673 119.9837 2.1961 3.0696 2.7683 0.9745 0.0000
+ -4.3875 2.6192 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
+ S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000
+ 9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
+ 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000
+ -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
+ Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
+ 11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
+ -1.0000 0.0000 126.5182 6.4918 8.5961 0.2368 0.8563 0.0000
+ -3.8112 3.1873 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Pt 1.9907 3.0000 195.0800 1.9980 0.2452 0.8218 -1.0000 3.0000
+ 12.8669 3.2118 3.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 142.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -6.7740 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Zr 2.1000 4.0000 91.2240 2.1970 0.2542 0.8218 -1.0000 4.0000
+ 12.8545 3.5938 4.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 107.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Ni 1.8503 2.0000 58.6900 1.9219 0.1582 0.8218 -1.0000 2.0000
+ 12.1238 4.0351 2.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 95.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Au 1.8503 1.0000 196.9665 1.9219 0.1582 0.8218 -1.0000 1.0000
+ 12.1238 4.0351 1.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 72.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ V 2.2657 3.0000 50.9415 1.7992 0.3005 0.6743 0.1000 5.0000
+ 12.3879 5.2243 3.0000 0.0000 0.0000 -0.3628 6.6023 0.0000
+ -1.0000 0.0000 117.6300 23.1946 6.5795 0.0000 0.8563 0.0000
+ -3.5389 1.5012 1.0338 3.0000 3.6411 0.0000 0.0000 0.0000
+ Bi 2.1949 3.0000 208.9804 2.4429 0.1607 0.4960 0.0535 5.0000
+ 12.9571 35.5167 3.0000 0.0000 0.0000 -0.1926 6.4153 0.0000
+ -1.0000 0.5785 52.6300 3.8978 0.9856 0.0314 0.8563 0.0000
+ -2.5000 5.0597 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
+ Ti 0.1000 4.0000 47.8800 2.0000 0.1659 0.6037 0.1000 4.0000
+ 13.2535 4.0063 4.0000 -5.0000 0.0000 -0.1864 5.9304 0.0000
+ -1.0000 0.0000 129.6300 22.8461 1.8515 0.0064 0.8563 0.0000
+ -3.4122 3.2711 1.0338 6.2998 2.2632 0.0000 0.0000 0.0000
+ Mo 2.4710 5.6504 95.9400 1.8000 0.3285 1.0000 0.1000 6.0000
+ 13.0000 45.0000 4.0000 0.0000 0.0000 0.6062 6.1484 0.0000
+ 0.1000 0.0000 152.6300 3.7659 0.0689 2.9902 0.8563 0.0000
+ -16.7660 3.1072 1.0338 8.0000 3.4590 0.0000 0.0000 0.0000
+ X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
+ 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
+ -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
+ -11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000
+ 40 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
+ 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
+ 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
+ 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
+ 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000
+ 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
+ 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
+ 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000
+ 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000
+ 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
+ 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
+ 1 4 134.1215 140.2179 79.9745 0.0163 -0.1428 1.0000 27.0617 0.2000
+ 0.1387 -0.3681 7.1611 1.0000 -0.1000 5.0825 1.0000 0.0000
+ 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000
+ 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000
+ 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828
+ 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000
+ 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
+ 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
+ 2 4 231.8173 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4402
+ 8.8910 1.0000 0.0000 1.0000 -0.0327 6.5754 0.0000 0.0000
+ 1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000
+ 0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000
+ 2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000
+ 9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000
+ 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
+ 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
+ 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
+ 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
+ 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
+ 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
+ 6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
+ 0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
+ 2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
+ 17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
+ 3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
+ 1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
+ 4 6 185.4488 39.2832 43.3991 -0.1922 -0.3000 1.0000 36.0000 0.8217
+ 0.8538 -0.3887 4.4334 1.0000 -0.5241 4.4529 1.0000 0.0000
+ 7 7 90.1462 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3484
+ 1.0000 -0.2000 15.0000 1.0000 -0.1014 5.7631 0.0000 0.0000
+ 8 8 85.2900 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.5438
+ 1.0000 -0.2000 15.0000 1.0000 -0.1001 5.5699 0.0000 0.0000
+ 9 9 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 10 10 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 11 11 36.2751 0.0000 0.0000 0.8059 -0.3000 0.0000 16.0000 0.1826
+ 0.3414 -0.3000 16.0000 1.0000 -0.0717 7.9108 0.0000 0.0000
+ 3 11 106.8008 67.5543 0.0000 0.0323 -0.3000 1.0000 36.0000 0.1000
+ 0.2670 -0.3402 16.0000 1.0000 -0.1761 4.6698 1.0000 0.0000
+ 2 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 12 12 66.0677 0.0000 0.0000 -0.9557 -0.2000 0.0000 16.0000 0.2865
+ 0.5847 -0.2000 15.0000 1.0000 -0.0856 5.2857 0.0000 0.0000
+ 3 12 152.2407 57.6204 0.0000 -0.8033 -0.3000 1.0000 36.0000 0.0498
+ 1.8097 -0.3800 16.0000 1.0000 -0.2379 8.0000 1.0000 0.0000
+ 2 12 95.9209 0.0000 0.0000 -0.0153 -0.3000 1.0000 36.0000 0.0100
+ 1.0000 -0.2062 8.6647 1.0000 -0.1911 4.0000 1.0000 0.0000
+ 1 12 78.9091 40.6322 0.0000 0.0040 -0.3000 1.0000 36.0000 0.0384
+ 0.0904 -0.1209 12.3682 1.0000 -0.1613 4.3849 1.0000 0.0000
+ 13 13 71.3016 10.0000 0.0000 -0.1571 -0.2000 0.0000 16.0000 0.3311
+ 0.1822 -0.2000 15.0000 1.0000 -0.1860 6.5172 0.0000 0.0000
+ 3 13 112.7130 29.8084 0.0000 -0.9010 -0.3000 1.0000 36.0000 0.5508
+ 0.1006 -0.2492 16.9476 1.0000 -0.1919 5.4797 1.0000 0.0000
+ 1 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 2 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 14 0.5356 0.9614 0.0000 0.3817 -0.3000 1.0000 36.0000 0.2142
+ 0.6116 -0.2579 6.1366 1.0000 -0.0913 6.6008 1.0000 0.0000
+ 2 14 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.3027 4.6243 1.0000 -0.4578 3.5219 1.0000 0.0000
+ 3 14 112.7070 10.0000 135.5011 0.9277 -0.2354 1.0000 19.1731 1.2334
+ 0.9822 -0.1837 7.2216 1.0000 -0.1264 6.1257 1.0000 0.0000
+ 14 14 44.6382 0.0000 0.0000 1.0000 -0.3000 0.0000 16.0000 0.2890
+ 0.3384 -0.3000 16.0000 1.0000 -0.1862 7.4588 0.0000 0.0000
+ 12 14 50.0000 0.0000 0.0000 0.1000 -0.3000 0.0000 16.0000 0.3000
+ 1.0000 -0.3000 16.0000 1.0000 -0.2000 8.0000 0.0000 0.0000
+ 20 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
+ 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
+ 2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000
+ 1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706
+ 1 4 0.1447 1.8766 9.7990 1.3436 1.1885 1.1363
+ 3 4 0.1048 2.0003 10.1220 1.3173 1.1096 1.0206
+ 2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000
+ 3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000
+ 1 11 0.1995 2.2133 13.0000 0.0102 1.4868 -1.0000
+ 2 11 0.1319 1.5855 12.5457 0.0099 1.5065 -1.0000
+ 3 11 0.0813 1.8649 10.8791 1.6498 1.6445 -1.0000
+ 1 12 0.4235 1.7716 11.3664 1.8000 1.7212 -1.0000
+ 2 12 0.0754 1.6033 12.4204 1.6896 -1.5000 -1.0000
+ 3 12 0.1648 2.1260 11.2425 2.0692 1.6939 -1.0000
+ 2 13 0.1340 1.8546 11.5784 1.0000 -1.0000 -1.0000
+ 3 13 0.1280 1.8000 10.5743 1.7358 1.5296 -1.0000
+ 1 13 0.1301 1.9382 11.1255 0.0100 -1.0000 -1.0000
+ 1 14 0.1495 2.0794 12.2376 0.0100 1.4060 -1.0000
+ 2 14 0.0795 1.6794 11.2376 0.0100 1.2060 -1.0000
+ 3 14 0.2101 2.0342 10.4729 1.6019 1.4781 1.6548
+ 97 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
+ 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
+ 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
+ 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
+ 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
+ 1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463
+ 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503
+ 1 1 4 66.1305 12.4661 7.0000 0.0000 3.0000 50.0000 1.1880
+ 3 1 4 73.9544 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 4 1 4 64.1581 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900
+ 2 1 4 74.2929 31.0883 2.6184 0.0000 0.0755 0.0000 1.0500
+ 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
+ 1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684
+ 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000
+ 1 3 4 82.4890 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
+ 3 3 4 84.3637 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 4 3 4 89.7071 31.4554 0.9953 0.0000 1.6310 0.0000 1.1519
+ 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924
+ 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
+ 2 3 4 75.6201 18.7919 0.9833 0.0000 0.1218 0.0000 1.0500
+ 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
+ 1 4 1 66.0330 22.0295 1.4442 0.0000 1.6777 0.0000 1.0500
+ 1 4 3 103.3204 33.0381 0.5787 0.0000 1.6777 0.0000 1.0500
+ 1 4 4 104.1335 8.6043 1.6495 0.0000 1.6777 0.0000 1.0500
+ 3 4 3 74.1978 42.1786 1.7845 -18.0069 1.6777 0.0000 1.0500
+ 3 4 4 74.8600 43.7354 1.1572 -0.9193 1.6777 0.0000 1.0500
+ 4 4 4 75.0538 14.8267 5.2794 0.0000 1.6777 0.0000 1.0500
+ 1 4 2 69.1106 25.5067 1.1003 0.0000 0.0222 0.0000 1.0369
+ 2 4 3 81.3686 40.0712 2.2396 0.0000 0.0222 0.0000 1.0369
+ 2 4 4 83.0104 43.4766 1.5328 0.0000 0.0222 0.0000 1.0500
+ 2 4 2 70.8687 12.0168 5.0132 0.0000 0.0222 0.0000 1.1243
+ 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
+ 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
+ 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
+ 1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
+ 1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
+ 2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
+ 2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
+ 3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
+ 2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
+ 3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
+ 6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
+ 2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
+ 3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
+ 2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
+ 6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
+ 3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
+ 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 11 3 62.4906 31.5023 1.3328 0.0000 2.8731 0.0000 1.0794
+ 11 3 11 31.0790 19.3435 0.4919 0.0000 2.9625 0.0000 3.0000
+ 3 3 11 100.0000 14.7642 7.0000 0.0000 1.0585 0.0000 1.1599
+ 1 3 11 60.7895 13.6681 0.7546 0.0000 2.1747 0.0000 2.9508
+ 2 3 11 100.0000 5.0000 1.4335 0.0000 1.2363 0.0000 5.0000
+ 3 12 12 23.8296 8.9089 7.0000 0.0000 1.0000 0.0000 2.8891
+ 3 12 3 87.0764 19.4489 2.5080 0.0000 2.6056 0.0000 3.0000
+ 12 3 12 72.7369 13.7522 5.0243 0.0000 2.9700 0.0000 1.5506
+ 3 3 12 68.8771 10.5000 2.5500 0.0000 2.5729 0.0000 1.5892
+ 2 3 12 99.5836 5.4142 2.2105 0.0000 1.0513 0.0000 1.1000
+ 1 3 12 90.0000 12.1772 2.2055 0.0000 1.9064 0.0000 2.6056
+ 1 1 12 71.1708 32.6379 0.4516 0.0000 2.1609 0.0000 1.1000
+ 1 12 3 90.0000 45.0000 0.9335 0.0000 0.2140 0.0000 1.4846
+ 1 12 1 87.6204 45.0000 1.2740 0.0000 1.1519 0.0000 1.1000
+ 3 1 12 54.7020 3.2967 7.0000 0.0000 2.0408 0.0000 2.4032
+ 2 12 3 90.0000 28.2099 1.8036 0.0000 1.5461 0.0000 1.2304
+ 2 12 2 90.0000 36.3001 0.6409 0.0000 3.0000 0.0000 1.7755
+ 1 12 2 89.5835 45.0000 0.8465 0.0000 1.2118 0.0000 2.2282
+ 2 1 12 68.7714 22.9669 0.4631 0.0000 2.4269 0.0000 1.4680
+ 2 2 12 0.0000 30.2898 3.9181 0.0000 0.9914 0.0000 1.3121
+ 3 2 12 0.0000 1.0000 4.1706 0.0000 1.0100 0.0000 1.1000
+ 1 2 12 0.0000 1.0000 3.9722 0.0000 1.0075 0.0000 1.2984
+ 3 13 3 73.6321 10.6453 2.7693 0.0000 0.0500 0.0000 1.9906
+ 13 3 13 100.0000 5.0270 5.0000 0.0000 1.2768 0.0000 2.0630
+ 3 3 13 52.3127 40.0000 1.1362 0.0000 1.5100 0.0000 1.1000
+ 3 13 13 66.6695 0.0036 3.2646 0.0000 0.0581 0.0000 1.3741
+ 2 3 13 100.0000 3.8927 8.0000 0.0000 2.0000 0.0000 1.1000
+ 1 3 13 96.6040 9.4537 8.0000 0.0000 0.3285 0.0000 4.0000
+ 3 14 3 79.6765 50.0000 1.0502 -0.0016 0.1000 0.0000 1.4583
+ 14 3 14 20.2100 37.6165 0.6059 0.0000 0.1531 0.0000 2.0586
+ 3 3 14 38.5570 11.9307 0.9911 0.0000 0.8422 0.0000 1.0500
+ 3 14 14 5.8342 0.0724 0.1000 0.0000 0.5490 0.0000 1.7839
+ 2 3 14 81.8943 7.2820 2.1490 0.0000 0.6873 0.0000 3.2184
+ 1 3 14 75.5634 8.3289 1.0236 0.0000 2.0875 0.0000 1.0500
+ 12 3 14 30.0000 5.0000 0.5000 0.0000 0.5000 0.0000 1.2500
+ 47 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
+ 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
+ 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
+ 1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000
+ 2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000
+ 3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000
+ 1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000
+ 1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000
+ 2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000
+ 2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000
+ 1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000
+ 2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000
+ 3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000
+ 3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000
+ 3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000
+ 1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000
+ 1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000
+ 2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
+ 1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000
+ 2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
+ 3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
+ 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
+ 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
+ 0 1 4 0 -2.4242 128.1636 0.3739 -6.6098 -2.0000 0.0000 0.0000
+ 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 4 0 1.4816 55.6641 0.0004 -7.0465 -2.7203 0.0000 0.0000
+ 0 4 4 0 -0.3244 27.7086 0.0039 -2.8272 -2.0000 0.0000 0.0000
+ 4 1 4 4 -5.5181 8.9706 0.0004 -6.1782 -2.0000 0.0000 0.0000
+ 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
+ 0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000
+ 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
+ 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
+ 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
+ 2 1 3 14 1.6297 56.8132 0.3398 -2.6912 -2.1000 0.0000 0.0000
+ 1 1 3 14 -0.0427 13.4096 0.9351 -6.5245 -2.1000 0.0000 0.0000
+ 2 3 14 3 2.5000 11.6208 1.0000 -9.0000 -1.0000 0.0000 0.0000
+ 2 1 3 12 -0.2500 45.7639 0.3000 -3.5745 -2.1565 0.0000 0.0000
+ 1 1 3 12 -0.2500 69.1094 0.3000 -3.0983 -2.1565 0.0000 0.0000
+ 2 3 12 3 -0.4306 7.5000 -0.5000 -6.9948 -1.0000 0.0000 0.0000
+ 2 3 11 3 1.8627 9.7180 -1.0000 -7.2224 -1.0000 0.0000 0.0000
+ 1 3 11 3 2.5000 23.9443 1.0000 -3.2267 -1.0000 0.0000 0.0000
+ 1 1 3 11 0.9114 62.5039 -0.2389 -3.2976 -1.0000 0.0000 0.0000
+ 2 1 3 11 0.5000 35.0000 0.5000 -4.0000 -1.0000 0.0000 0.0000
+ 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.1200 -3.5800 1.4500 19.5000
+ 3 2 4 2.0000 -6.0000 1.7976 3.0000
+ 4 2 3 1.2000 -2.0000 1.7976 3.0000
+ 4 2 4 1.2979 -6.0000 1.7976 3.0000
+ 3 2 5 1.5000 -2.0000 1.7976 3.0000
+ 4 2 5 1.5000 -2.0000 1.7976 3.0000
+ 5 2 3 1.5000 -2.0000 1.7976 3.0000
+ 5 2 4 1.5000 -2.0000 1.7976 3.0000
+ 5 2 5 1.5000 -2.0000 1.7976 3.0000
diff --git a/puremd_rc_1003/data/silica-systems/silica-6/parallel_control.112 b/puremd_rc_1003/data/silica-systems/silica-6/parallel_control.112
new file mode 100644
index 00000000..c5273fc6
--- /dev/null
+++ b/puremd_rc_1003/data/silica-systems/silica-6/parallel_control.112
@@ -0,0 +1,44 @@
+simulation_name silica.6.112 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 1 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/silica-systems/silica-6/parallel_control.122 b/puremd_rc_1003/data/silica-systems/silica-6/parallel_control.122
new file mode 100644
index 00000000..9ac5afdf
--- /dev/null
+++ b/puremd_rc_1003/data/silica-systems/silica-6/parallel_control.122
@@ -0,0 +1,44 @@
+simulation_name silica.6.122 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 2 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/silica-systems/silica-6/parallel_control.222 b/puremd_rc_1003/data/silica-systems/silica-6/parallel_control.222
new file mode 100644
index 00000000..86c72a19
--- /dev/null
+++ b/puremd_rc_1003/data/silica-systems/silica-6/parallel_control.222
@@ -0,0 +1,44 @@
+simulation_name silica.6.222 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-10/ffield.water b/puremd_rc_1003/data/water-systems/water-10/ffield.water
new file mode 100644
index 00000000..cb52c7f1
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-10/ffield.water
@@ -0,0 +1,364 @@
+Reactive MD-force field: Water
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.5469 !Overcoordination parameter
+ 26.5405 !Valency angle conjugation parameter
+ 1.7224 !Triple bond stabilisation parameter
+ 6.8702 !Triple bond stabilisation parameter
+ 60.4850 !C2-correction
+ 1.0588 !Undercoordination parameter
+ 4.6000 !Triple bond stabilisation parameter
+ 12.1176 !Undercoordination parameter
+ 13.3056 !Undercoordination parameter
+ -70.5044 !Triple bond stabilization energy
+ 0.0000 !Lower Taper-radius
+ 10.0000 !Upper Taper-radius
+ 2.8793 !Not used
+ 33.8667 !Valency undercoordination
+ 6.0891 !Valency angle/lone pair parameter
+ 1.0563 !Valency angle
+ 2.0384 !Valency angle parameter
+ 6.1431 !Not used
+ 6.9290 !Double bond/angle parameter
+ 0.3989 !Double bond/angle parameter: overcoord
+ 3.9954 !Double bond/angle parameter: overcoord
+ -2.4837 !Not used
+ 5.7796 !Torsion/BO parameter
+ 10.0000 !Torsion overcoordination
+ 1.9487 !Torsion overcoordination
+ -1.2327 !Conjugation 0 (not used)
+ 2.1645 !Conjugation
+ 1.5591 !vdWaals shielding
+ 0.1000 !Cutoff for bond order (*100)
+ 2.1365 !Valency angle conjugation parameter
+ 0.6991 !Overcoordination parameter
+ 50.0000 !Overcoordination parameter
+ 1.8512 !Valency/lone pair parameter
+ 0.5000 !Not used
+ 20.0000 !Not used
+ 5.0000 !Molecular energy (not used)
+ 0.0000 !Molecular energy (not used)
+ 2.6962 !Valency angle conjugation parameter
+ 15 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
+ alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
+ cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
+ ov/un;val1;n.u.;val3,vval4
+ C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000
+ 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000
+ 1.2114 0.0000 202.5551 8.9539 34.9289 13.5366 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
+ 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
+ -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
+ -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
+ 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
+ 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
+ -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2333 3.0000 14.0000 1.9324 0.1376 0.8596 1.1748 5.0000
+ 10.0667 7.8431 4.0000 32.2482 100.0000 6.8418 6.3404 2.0000
+ 1.0433 13.7673 119.9837 2.1961 3.0696 2.7683 0.9745 0.0000
+ -4.3875 2.6192 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
+ S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000
+ 9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
+ 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000
+ -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
+ Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
+ 11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
+ -1.0000 0.0000 126.5182 6.4918 8.5961 0.2368 0.8563 0.0000
+ -3.8112 3.1873 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Pt 1.9907 3.0000 195.0800 1.9980 0.2452 0.8218 -1.0000 3.0000
+ 12.8669 3.2118 3.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 142.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -6.7740 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Zr 2.1000 4.0000 91.2240 2.1970 0.2542 0.8218 -1.0000 4.0000
+ 12.8545 3.5938 4.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 107.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Ni 1.8503 2.0000 58.6900 1.9219 0.1582 0.8218 -1.0000 2.0000
+ 12.1238 4.0351 2.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 95.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Au 1.8503 1.0000 196.9665 1.9219 0.1582 0.8218 -1.0000 1.0000
+ 12.1238 4.0351 1.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 72.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ V 2.2657 3.0000 50.9415 1.7992 0.3005 0.6743 0.1000 5.0000
+ 12.3879 5.2243 3.0000 0.0000 0.0000 -0.3628 6.6023 0.0000
+ -1.0000 0.0000 117.6300 23.1946 6.5795 0.0000 0.8563 0.0000
+ -3.5389 1.5012 1.0338 3.0000 3.6411 0.0000 0.0000 0.0000
+ Bi 2.1949 3.0000 208.9804 2.4429 0.1607 0.4960 0.0535 5.0000
+ 12.9571 35.5167 3.0000 0.0000 0.0000 -0.1926 6.4153 0.0000
+ -1.0000 0.5785 52.6300 3.8978 0.9856 0.0314 0.8563 0.0000
+ -2.5000 5.0597 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
+ Ti 0.1000 4.0000 47.8800 2.0000 0.1659 0.6037 0.1000 4.0000
+ 13.2535 4.0063 4.0000 -5.0000 0.0000 -0.1864 5.9304 0.0000
+ -1.0000 0.0000 129.6300 22.8461 1.8515 0.0064 0.8563 0.0000
+ -3.4122 3.2711 1.0338 6.2998 2.2632 0.0000 0.0000 0.0000
+ Mo 2.4710 5.6504 95.9400 1.8000 0.3285 1.0000 0.1000 6.0000
+ 13.0000 45.0000 4.0000 0.0000 0.0000 0.6062 6.1484 0.0000
+ 0.1000 0.0000 152.6300 3.7659 0.0689 2.9902 0.8563 0.0000
+ -16.7660 3.1072 1.0338 8.0000 3.4590 0.0000 0.0000 0.0000
+ X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
+ 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
+ -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
+ -11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000
+ 40 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
+ 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
+ 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
+ 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
+ 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000
+ 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
+ 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
+ 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000
+ 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000
+ 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
+ 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
+ 1 4 134.1215 140.2179 79.9745 0.0163 -0.1428 1.0000 27.0617 0.2000
+ 0.1387 -0.3681 7.1611 1.0000 -0.1000 5.0825 1.0000 0.0000
+ 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000
+ 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000
+ 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828
+ 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000
+ 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
+ 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
+ 2 4 231.8173 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4402
+ 8.8910 1.0000 0.0000 1.0000 -0.0327 6.5754 0.0000 0.0000
+ 1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000
+ 0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000
+ 2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000
+ 9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000
+ 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
+ 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
+ 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
+ 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
+ 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
+ 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
+ 6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
+ 0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
+ 2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
+ 17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
+ 3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
+ 1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
+ 4 6 185.4488 39.2832 43.3991 -0.1922 -0.3000 1.0000 36.0000 0.8217
+ 0.8538 -0.3887 4.4334 1.0000 -0.5241 4.4529 1.0000 0.0000
+ 7 7 90.1462 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3484
+ 1.0000 -0.2000 15.0000 1.0000 -0.1014 5.7631 0.0000 0.0000
+ 8 8 85.2900 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.5438
+ 1.0000 -0.2000 15.0000 1.0000 -0.1001 5.5699 0.0000 0.0000
+ 9 9 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 10 10 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 11 11 36.2751 0.0000 0.0000 0.8059 -0.3000 0.0000 16.0000 0.1826
+ 0.3414 -0.3000 16.0000 1.0000 -0.0717 7.9108 0.0000 0.0000
+ 3 11 106.8008 67.5543 0.0000 0.0323 -0.3000 1.0000 36.0000 0.1000
+ 0.2670 -0.3402 16.0000 1.0000 -0.1761 4.6698 1.0000 0.0000
+ 2 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 12 12 66.0677 0.0000 0.0000 -0.9557 -0.2000 0.0000 16.0000 0.2865
+ 0.5847 -0.2000 15.0000 1.0000 -0.0856 5.2857 0.0000 0.0000
+ 3 12 152.2407 57.6204 0.0000 -0.8033 -0.3000 1.0000 36.0000 0.0498
+ 1.8097 -0.3800 16.0000 1.0000 -0.2379 8.0000 1.0000 0.0000
+ 2 12 95.9209 0.0000 0.0000 -0.0153 -0.3000 1.0000 36.0000 0.0100
+ 1.0000 -0.2062 8.6647 1.0000 -0.1911 4.0000 1.0000 0.0000
+ 1 12 78.9091 40.6322 0.0000 0.0040 -0.3000 1.0000 36.0000 0.0384
+ 0.0904 -0.1209 12.3682 1.0000 -0.1613 4.3849 1.0000 0.0000
+ 13 13 71.3016 10.0000 0.0000 -0.1571 -0.2000 0.0000 16.0000 0.3311
+ 0.1822 -0.2000 15.0000 1.0000 -0.1860 6.5172 0.0000 0.0000
+ 3 13 112.7130 29.8084 0.0000 -0.9010 -0.3000 1.0000 36.0000 0.5508
+ 0.1006 -0.2492 16.9476 1.0000 -0.1919 5.4797 1.0000 0.0000
+ 1 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 2 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 14 0.5356 0.9614 0.0000 0.3817 -0.3000 1.0000 36.0000 0.2142
+ 0.6116 -0.2579 6.1366 1.0000 -0.0913 6.6008 1.0000 0.0000
+ 2 14 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.3027 4.6243 1.0000 -0.4578 3.5219 1.0000 0.0000
+ 3 14 112.7070 10.0000 135.5011 0.9277 -0.2354 1.0000 19.1731 1.2334
+ 0.9822 -0.1837 7.2216 1.0000 -0.1264 6.1257 1.0000 0.0000
+ 14 14 44.6382 0.0000 0.0000 1.0000 -0.3000 0.0000 16.0000 0.2890
+ 0.3384 -0.3000 16.0000 1.0000 -0.1862 7.4588 0.0000 0.0000
+ 12 14 50.0000 0.0000 0.0000 0.1000 -0.3000 0.0000 16.0000 0.3000
+ 1.0000 -0.3000 16.0000 1.0000 -0.2000 8.0000 0.0000 0.0000
+ 20 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
+ 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
+ 2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000
+ 1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706
+ 1 4 0.1447 1.8766 9.7990 1.3436 1.1885 1.1363
+ 3 4 0.1048 2.0003 10.1220 1.3173 1.1096 1.0206
+ 2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000
+ 3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000
+ 1 11 0.1995 2.2133 13.0000 0.0102 1.4868 -1.0000
+ 2 11 0.1319 1.5855 12.5457 0.0099 1.5065 -1.0000
+ 3 11 0.0813 1.8649 10.8791 1.6498 1.6445 -1.0000
+ 1 12 0.4235 1.7716 11.3664 1.8000 1.7212 -1.0000
+ 2 12 0.0754 1.6033 12.4204 1.6896 -1.5000 -1.0000
+ 3 12 0.1648 2.1260 11.2425 2.0692 1.6939 -1.0000
+ 2 13 0.1340 1.8546 11.5784 1.0000 -1.0000 -1.0000
+ 3 13 0.1280 1.8000 10.5743 1.7358 1.5296 -1.0000
+ 1 13 0.1301 1.9382 11.1255 0.0100 -1.0000 -1.0000
+ 1 14 0.1495 2.0794 12.2376 0.0100 1.4060 -1.0000
+ 2 14 0.0795 1.6794 11.2376 0.0100 1.2060 -1.0000
+ 3 14 0.2101 2.0342 10.4729 1.6019 1.4781 1.6548
+ 97 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
+ 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
+ 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
+ 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
+ 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
+ 1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463
+ 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503
+ 1 1 4 66.1305 12.4661 7.0000 0.0000 3.0000 50.0000 1.1880
+ 3 1 4 73.9544 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 4 1 4 64.1581 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900
+ 2 1 4 74.2929 31.0883 2.6184 0.0000 0.0755 0.0000 1.0500
+ 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
+ 1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684
+ 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000
+ 1 3 4 82.4890 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
+ 3 3 4 84.3637 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 4 3 4 89.7071 31.4554 0.9953 0.0000 1.6310 0.0000 1.1519
+ 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924
+ 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
+ 2 3 4 75.6201 18.7919 0.9833 0.0000 0.1218 0.0000 1.0500
+ 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
+ 1 4 1 66.0330 22.0295 1.4442 0.0000 1.6777 0.0000 1.0500
+ 1 4 3 103.3204 33.0381 0.5787 0.0000 1.6777 0.0000 1.0500
+ 1 4 4 104.1335 8.6043 1.6495 0.0000 1.6777 0.0000 1.0500
+ 3 4 3 74.1978 42.1786 1.7845 -18.0069 1.6777 0.0000 1.0500
+ 3 4 4 74.8600 43.7354 1.1572 -0.9193 1.6777 0.0000 1.0500
+ 4 4 4 75.0538 14.8267 5.2794 0.0000 1.6777 0.0000 1.0500
+ 1 4 2 69.1106 25.5067 1.1003 0.0000 0.0222 0.0000 1.0369
+ 2 4 3 81.3686 40.0712 2.2396 0.0000 0.0222 0.0000 1.0369
+ 2 4 4 83.0104 43.4766 1.5328 0.0000 0.0222 0.0000 1.0500
+ 2 4 2 70.8687 12.0168 5.0132 0.0000 0.0222 0.0000 1.1243
+ 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
+ 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
+ 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
+ 1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
+ 1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
+ 2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
+ 2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
+ 3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
+ 2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
+ 3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
+ 6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
+ 2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
+ 3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
+ 2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
+ 6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
+ 3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
+ 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 11 3 62.4906 31.5023 1.3328 0.0000 2.8731 0.0000 1.0794
+ 11 3 11 31.0790 19.3435 0.4919 0.0000 2.9625 0.0000 3.0000
+ 3 3 11 100.0000 14.7642 7.0000 0.0000 1.0585 0.0000 1.1599
+ 1 3 11 60.7895 13.6681 0.7546 0.0000 2.1747 0.0000 2.9508
+ 2 3 11 100.0000 5.0000 1.4335 0.0000 1.2363 0.0000 5.0000
+ 3 12 12 23.8296 8.9089 7.0000 0.0000 1.0000 0.0000 2.8891
+ 3 12 3 87.0764 19.4489 2.5080 0.0000 2.6056 0.0000 3.0000
+ 12 3 12 72.7369 13.7522 5.0243 0.0000 2.9700 0.0000 1.5506
+ 3 3 12 68.8771 10.5000 2.5500 0.0000 2.5729 0.0000 1.5892
+ 2 3 12 99.5836 5.4142 2.2105 0.0000 1.0513 0.0000 1.1000
+ 1 3 12 90.0000 12.1772 2.2055 0.0000 1.9064 0.0000 2.6056
+ 1 1 12 71.1708 32.6379 0.4516 0.0000 2.1609 0.0000 1.1000
+ 1 12 3 90.0000 45.0000 0.9335 0.0000 0.2140 0.0000 1.4846
+ 1 12 1 87.6204 45.0000 1.2740 0.0000 1.1519 0.0000 1.1000
+ 3 1 12 54.7020 3.2967 7.0000 0.0000 2.0408 0.0000 2.4032
+ 2 12 3 90.0000 28.2099 1.8036 0.0000 1.5461 0.0000 1.2304
+ 2 12 2 90.0000 36.3001 0.6409 0.0000 3.0000 0.0000 1.7755
+ 1 12 2 89.5835 45.0000 0.8465 0.0000 1.2118 0.0000 2.2282
+ 2 1 12 68.7714 22.9669 0.4631 0.0000 2.4269 0.0000 1.4680
+ 2 2 12 0.0000 30.2898 3.9181 0.0000 0.9914 0.0000 1.3121
+ 3 2 12 0.0000 1.0000 4.1706 0.0000 1.0100 0.0000 1.1000
+ 1 2 12 0.0000 1.0000 3.9722 0.0000 1.0075 0.0000 1.2984
+ 3 13 3 73.6321 10.6453 2.7693 0.0000 0.0500 0.0000 1.9906
+ 13 3 13 100.0000 5.0270 5.0000 0.0000 1.2768 0.0000 2.0630
+ 3 3 13 52.3127 40.0000 1.1362 0.0000 1.5100 0.0000 1.1000
+ 3 13 13 66.6695 0.0036 3.2646 0.0000 0.0581 0.0000 1.3741
+ 2 3 13 100.0000 3.8927 8.0000 0.0000 2.0000 0.0000 1.1000
+ 1 3 13 96.6040 9.4537 8.0000 0.0000 0.3285 0.0000 4.0000
+ 3 14 3 79.6765 50.0000 1.0502 -0.0016 0.1000 0.0000 1.4583
+ 14 3 14 20.2100 37.6165 0.6059 0.0000 0.1531 0.0000 2.0586
+ 3 3 14 38.5570 11.9307 0.9911 0.0000 0.8422 0.0000 1.0500
+ 3 14 14 5.8342 0.0724 0.1000 0.0000 0.5490 0.0000 1.7839
+ 2 3 14 81.8943 7.2820 2.1490 0.0000 0.6873 0.0000 3.2184
+ 1 3 14 75.5634 8.3289 1.0236 0.0000 2.0875 0.0000 1.0500
+ 12 3 14 30.0000 5.0000 0.5000 0.0000 0.5000 0.0000 1.2500
+ 47 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
+ 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
+ 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
+ 1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000
+ 2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000
+ 3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000
+ 1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000
+ 1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000
+ 2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000
+ 2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000
+ 1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000
+ 2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000
+ 3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000
+ 3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000
+ 3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000
+ 1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000
+ 1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000
+ 2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
+ 1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000
+ 2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
+ 3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
+ 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
+ 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
+ 0 1 4 0 -2.4242 128.1636 0.3739 -6.6098 -2.0000 0.0000 0.0000
+ 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 4 0 1.4816 55.6641 0.0004 -7.0465 -2.7203 0.0000 0.0000
+ 0 4 4 0 -0.3244 27.7086 0.0039 -2.8272 -2.0000 0.0000 0.0000
+ 4 1 4 4 -5.5181 8.9706 0.0004 -6.1782 -2.0000 0.0000 0.0000
+ 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
+ 0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000
+ 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
+ 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
+ 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
+ 2 1 3 14 1.6297 56.8132 0.3398 -2.6912 -2.1000 0.0000 0.0000
+ 1 1 3 14 -0.0427 13.4096 0.9351 -6.5245 -2.1000 0.0000 0.0000
+ 2 3 14 3 2.5000 11.6208 1.0000 -9.0000 -1.0000 0.0000 0.0000
+ 2 1 3 12 -0.2500 45.7639 0.3000 -3.5745 -2.1565 0.0000 0.0000
+ 1 1 3 12 -0.2500 69.1094 0.3000 -3.0983 -2.1565 0.0000 0.0000
+ 2 3 12 3 -0.4306 7.5000 -0.5000 -6.9948 -1.0000 0.0000 0.0000
+ 2 3 11 3 1.8627 9.7180 -1.0000 -7.2224 -1.0000 0.0000 0.0000
+ 1 3 11 3 2.5000 23.9443 1.0000 -3.2267 -1.0000 0.0000 0.0000
+ 1 1 3 11 0.9114 62.5039 -0.2389 -3.2976 -1.0000 0.0000 0.0000
+ 2 1 3 11 0.5000 35.0000 0.5000 -4.0000 -1.0000 0.0000 0.0000
+ 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.1200 -3.5800 1.4500 19.5000
+ 3 2 4 2.0000 -6.0000 1.7976 3.0000
+ 4 2 3 1.2000 -2.0000 1.7976 3.0000
+ 4 2 4 1.2979 -6.0000 1.7976 3.0000
+ 3 2 5 1.5000 -2.0000 1.7976 3.0000
+ 4 2 5 1.5000 -2.0000 1.7976 3.0000
+ 5 2 3 1.5000 -2.0000 1.7976 3.0000
+ 5 2 4 1.5000 -2.0000 1.7976 3.0000
+ 5 2 5 1.5000 -2.0000 1.7976 3.0000
diff --git a/puremd_rc_1003/data/water-systems/water-10/parallel_control b/puremd_rc_1003/data/water-systems/water-10/parallel_control
new file mode 100644
index 00000000..30fd9984
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-10/parallel_control
@@ -0,0 +1,44 @@
+simulation_name water.10 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 3 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-10/parallel_control.111 b/puremd_rc_1003/data/water-systems/water-10/parallel_control.111
new file mode 100644
index 00000000..de4aba50
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-10/parallel_control.111
@@ -0,0 +1,44 @@
+simulation_name water.10.111 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 1 1 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-10/parallel_control.112 b/puremd_rc_1003/data/water-systems/water-10/parallel_control.112
new file mode 100644
index 00000000..bdebf0fb
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-10/parallel_control.112
@@ -0,0 +1,44 @@
+simulation_name water.10.112 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 1 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-10/parallel_control.122 b/puremd_rc_1003/data/water-systems/water-10/parallel_control.122
new file mode 100644
index 00000000..5a76fecd
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-10/parallel_control.122
@@ -0,0 +1,44 @@
+simulation_name water.10.122 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 2 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-10/parallel_control.222 b/puremd_rc_1003/data/water-systems/water-10/parallel_control.222
new file mode 100644
index 00000000..c4499f6e
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-10/parallel_control.222
@@ -0,0 +1,44 @@
+simulation_name water.10.222 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-10/parallel_control.223 b/puremd_rc_1003/data/water-systems/water-10/parallel_control.223
new file mode 100644
index 00000000..152aca57
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-10/parallel_control.223
@@ -0,0 +1,44 @@
+simulation_name water.10.223 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 3 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-10/param.gpu.water b/puremd_rc_1003/data/water-systems/water-10/param.gpu.water
new file mode 100644
index 00000000..ffa359f6
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-10/param.gpu.water
@@ -0,0 +1,48 @@
+simulation_name water.10.tab ! output files will carry this name + their specific extension
+ensemble_type 1 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 1000 ! number of simulation steps
+dt 0.1 ! time step in fs
+
+reposition_atoms 0 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 1000000 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 5.0 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-10 ! relative residual norm threshold used in GMRES
+
+temp_init 0.0 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 0.16666 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 0 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate -100.0 ! in K
+t_freq 4.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 5000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 1 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-10/param.gpu.water.notab b/puremd_rc_1003/data/water-systems/water-10/param.gpu.water.notab
new file mode 100644
index 00000000..34237e06
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-10/param.gpu.water.notab
@@ -0,0 +1,48 @@
+simulation_name water.10.notab ! output files will carry this name + their specific extension
+ensemble_type 1 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 1000 ! number of simulation steps
+dt 0.1 ! time step in fs
+
+reposition_atoms 0 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 5.0 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-10 ! relative residual norm threshold used in GMRES
+
+temp_init 0.0 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 0.16666 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 0 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate -100.0 ! in K
+t_freq 4.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 5000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 1 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/change.py b/puremd_rc_1003/data/water-systems/water-25/change.py
new file mode 100755
index 00000000..d09c9e09
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/change.py
@@ -0,0 +1,11 @@
+#!/usr/bin/env python
+import glob
+import os
+import sys
+import fileinput
+
+os.chdir(sys.argv[1])
+for files in glob.glob("param*"):
+ for line in fileinput.FileInput(files,inplace=1):
+ line = line.replace("water.16", "water.25");
+ print line,
diff --git a/puremd_rc_1003/data/water-systems/water-25/ffield.water b/puremd_rc_1003/data/water-systems/water-25/ffield.water
new file mode 100644
index 00000000..cb52c7f1
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/ffield.water
@@ -0,0 +1,364 @@
+Reactive MD-force field: Water
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.5469 !Overcoordination parameter
+ 26.5405 !Valency angle conjugation parameter
+ 1.7224 !Triple bond stabilisation parameter
+ 6.8702 !Triple bond stabilisation parameter
+ 60.4850 !C2-correction
+ 1.0588 !Undercoordination parameter
+ 4.6000 !Triple bond stabilisation parameter
+ 12.1176 !Undercoordination parameter
+ 13.3056 !Undercoordination parameter
+ -70.5044 !Triple bond stabilization energy
+ 0.0000 !Lower Taper-radius
+ 10.0000 !Upper Taper-radius
+ 2.8793 !Not used
+ 33.8667 !Valency undercoordination
+ 6.0891 !Valency angle/lone pair parameter
+ 1.0563 !Valency angle
+ 2.0384 !Valency angle parameter
+ 6.1431 !Not used
+ 6.9290 !Double bond/angle parameter
+ 0.3989 !Double bond/angle parameter: overcoord
+ 3.9954 !Double bond/angle parameter: overcoord
+ -2.4837 !Not used
+ 5.7796 !Torsion/BO parameter
+ 10.0000 !Torsion overcoordination
+ 1.9487 !Torsion overcoordination
+ -1.2327 !Conjugation 0 (not used)
+ 2.1645 !Conjugation
+ 1.5591 !vdWaals shielding
+ 0.1000 !Cutoff for bond order (*100)
+ 2.1365 !Valency angle conjugation parameter
+ 0.6991 !Overcoordination parameter
+ 50.0000 !Overcoordination parameter
+ 1.8512 !Valency/lone pair parameter
+ 0.5000 !Not used
+ 20.0000 !Not used
+ 5.0000 !Molecular energy (not used)
+ 0.0000 !Molecular energy (not used)
+ 2.6962 !Valency angle conjugation parameter
+ 15 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
+ alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
+ cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
+ ov/un;val1;n.u.;val3,vval4
+ C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000
+ 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000
+ 1.2114 0.0000 202.5551 8.9539 34.9289 13.5366 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
+ 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
+ -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
+ -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
+ 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
+ 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
+ -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2333 3.0000 14.0000 1.9324 0.1376 0.8596 1.1748 5.0000
+ 10.0667 7.8431 4.0000 32.2482 100.0000 6.8418 6.3404 2.0000
+ 1.0433 13.7673 119.9837 2.1961 3.0696 2.7683 0.9745 0.0000
+ -4.3875 2.6192 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
+ S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000
+ 9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
+ 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000
+ -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
+ Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
+ 11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
+ -1.0000 0.0000 126.5182 6.4918 8.5961 0.2368 0.8563 0.0000
+ -3.8112 3.1873 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Pt 1.9907 3.0000 195.0800 1.9980 0.2452 0.8218 -1.0000 3.0000
+ 12.8669 3.2118 3.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 142.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -6.7740 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Zr 2.1000 4.0000 91.2240 2.1970 0.2542 0.8218 -1.0000 4.0000
+ 12.8545 3.5938 4.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 107.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Ni 1.8503 2.0000 58.6900 1.9219 0.1582 0.8218 -1.0000 2.0000
+ 12.1238 4.0351 2.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 95.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Au 1.8503 1.0000 196.9665 1.9219 0.1582 0.8218 -1.0000 1.0000
+ 12.1238 4.0351 1.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 72.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ V 2.2657 3.0000 50.9415 1.7992 0.3005 0.6743 0.1000 5.0000
+ 12.3879 5.2243 3.0000 0.0000 0.0000 -0.3628 6.6023 0.0000
+ -1.0000 0.0000 117.6300 23.1946 6.5795 0.0000 0.8563 0.0000
+ -3.5389 1.5012 1.0338 3.0000 3.6411 0.0000 0.0000 0.0000
+ Bi 2.1949 3.0000 208.9804 2.4429 0.1607 0.4960 0.0535 5.0000
+ 12.9571 35.5167 3.0000 0.0000 0.0000 -0.1926 6.4153 0.0000
+ -1.0000 0.5785 52.6300 3.8978 0.9856 0.0314 0.8563 0.0000
+ -2.5000 5.0597 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
+ Ti 0.1000 4.0000 47.8800 2.0000 0.1659 0.6037 0.1000 4.0000
+ 13.2535 4.0063 4.0000 -5.0000 0.0000 -0.1864 5.9304 0.0000
+ -1.0000 0.0000 129.6300 22.8461 1.8515 0.0064 0.8563 0.0000
+ -3.4122 3.2711 1.0338 6.2998 2.2632 0.0000 0.0000 0.0000
+ Mo 2.4710 5.6504 95.9400 1.8000 0.3285 1.0000 0.1000 6.0000
+ 13.0000 45.0000 4.0000 0.0000 0.0000 0.6062 6.1484 0.0000
+ 0.1000 0.0000 152.6300 3.7659 0.0689 2.9902 0.8563 0.0000
+ -16.7660 3.1072 1.0338 8.0000 3.4590 0.0000 0.0000 0.0000
+ X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
+ 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
+ -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
+ -11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000
+ 40 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
+ 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
+ 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
+ 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
+ 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000
+ 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
+ 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
+ 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000
+ 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000
+ 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
+ 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
+ 1 4 134.1215 140.2179 79.9745 0.0163 -0.1428 1.0000 27.0617 0.2000
+ 0.1387 -0.3681 7.1611 1.0000 -0.1000 5.0825 1.0000 0.0000
+ 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000
+ 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000
+ 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828
+ 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000
+ 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
+ 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
+ 2 4 231.8173 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4402
+ 8.8910 1.0000 0.0000 1.0000 -0.0327 6.5754 0.0000 0.0000
+ 1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000
+ 0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000
+ 2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000
+ 9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000
+ 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
+ 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
+ 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
+ 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
+ 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
+ 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
+ 6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
+ 0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
+ 2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
+ 17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
+ 3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
+ 1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
+ 4 6 185.4488 39.2832 43.3991 -0.1922 -0.3000 1.0000 36.0000 0.8217
+ 0.8538 -0.3887 4.4334 1.0000 -0.5241 4.4529 1.0000 0.0000
+ 7 7 90.1462 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3484
+ 1.0000 -0.2000 15.0000 1.0000 -0.1014 5.7631 0.0000 0.0000
+ 8 8 85.2900 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.5438
+ 1.0000 -0.2000 15.0000 1.0000 -0.1001 5.5699 0.0000 0.0000
+ 9 9 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 10 10 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 11 11 36.2751 0.0000 0.0000 0.8059 -0.3000 0.0000 16.0000 0.1826
+ 0.3414 -0.3000 16.0000 1.0000 -0.0717 7.9108 0.0000 0.0000
+ 3 11 106.8008 67.5543 0.0000 0.0323 -0.3000 1.0000 36.0000 0.1000
+ 0.2670 -0.3402 16.0000 1.0000 -0.1761 4.6698 1.0000 0.0000
+ 2 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 12 12 66.0677 0.0000 0.0000 -0.9557 -0.2000 0.0000 16.0000 0.2865
+ 0.5847 -0.2000 15.0000 1.0000 -0.0856 5.2857 0.0000 0.0000
+ 3 12 152.2407 57.6204 0.0000 -0.8033 -0.3000 1.0000 36.0000 0.0498
+ 1.8097 -0.3800 16.0000 1.0000 -0.2379 8.0000 1.0000 0.0000
+ 2 12 95.9209 0.0000 0.0000 -0.0153 -0.3000 1.0000 36.0000 0.0100
+ 1.0000 -0.2062 8.6647 1.0000 -0.1911 4.0000 1.0000 0.0000
+ 1 12 78.9091 40.6322 0.0000 0.0040 -0.3000 1.0000 36.0000 0.0384
+ 0.0904 -0.1209 12.3682 1.0000 -0.1613 4.3849 1.0000 0.0000
+ 13 13 71.3016 10.0000 0.0000 -0.1571 -0.2000 0.0000 16.0000 0.3311
+ 0.1822 -0.2000 15.0000 1.0000 -0.1860 6.5172 0.0000 0.0000
+ 3 13 112.7130 29.8084 0.0000 -0.9010 -0.3000 1.0000 36.0000 0.5508
+ 0.1006 -0.2492 16.9476 1.0000 -0.1919 5.4797 1.0000 0.0000
+ 1 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 2 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 14 0.5356 0.9614 0.0000 0.3817 -0.3000 1.0000 36.0000 0.2142
+ 0.6116 -0.2579 6.1366 1.0000 -0.0913 6.6008 1.0000 0.0000
+ 2 14 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.3027 4.6243 1.0000 -0.4578 3.5219 1.0000 0.0000
+ 3 14 112.7070 10.0000 135.5011 0.9277 -0.2354 1.0000 19.1731 1.2334
+ 0.9822 -0.1837 7.2216 1.0000 -0.1264 6.1257 1.0000 0.0000
+ 14 14 44.6382 0.0000 0.0000 1.0000 -0.3000 0.0000 16.0000 0.2890
+ 0.3384 -0.3000 16.0000 1.0000 -0.1862 7.4588 0.0000 0.0000
+ 12 14 50.0000 0.0000 0.0000 0.1000 -0.3000 0.0000 16.0000 0.3000
+ 1.0000 -0.3000 16.0000 1.0000 -0.2000 8.0000 0.0000 0.0000
+ 20 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
+ 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
+ 2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000
+ 1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706
+ 1 4 0.1447 1.8766 9.7990 1.3436 1.1885 1.1363
+ 3 4 0.1048 2.0003 10.1220 1.3173 1.1096 1.0206
+ 2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000
+ 3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000
+ 1 11 0.1995 2.2133 13.0000 0.0102 1.4868 -1.0000
+ 2 11 0.1319 1.5855 12.5457 0.0099 1.5065 -1.0000
+ 3 11 0.0813 1.8649 10.8791 1.6498 1.6445 -1.0000
+ 1 12 0.4235 1.7716 11.3664 1.8000 1.7212 -1.0000
+ 2 12 0.0754 1.6033 12.4204 1.6896 -1.5000 -1.0000
+ 3 12 0.1648 2.1260 11.2425 2.0692 1.6939 -1.0000
+ 2 13 0.1340 1.8546 11.5784 1.0000 -1.0000 -1.0000
+ 3 13 0.1280 1.8000 10.5743 1.7358 1.5296 -1.0000
+ 1 13 0.1301 1.9382 11.1255 0.0100 -1.0000 -1.0000
+ 1 14 0.1495 2.0794 12.2376 0.0100 1.4060 -1.0000
+ 2 14 0.0795 1.6794 11.2376 0.0100 1.2060 -1.0000
+ 3 14 0.2101 2.0342 10.4729 1.6019 1.4781 1.6548
+ 97 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
+ 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
+ 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
+ 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
+ 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
+ 1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463
+ 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503
+ 1 1 4 66.1305 12.4661 7.0000 0.0000 3.0000 50.0000 1.1880
+ 3 1 4 73.9544 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 4 1 4 64.1581 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900
+ 2 1 4 74.2929 31.0883 2.6184 0.0000 0.0755 0.0000 1.0500
+ 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
+ 1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684
+ 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000
+ 1 3 4 82.4890 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
+ 3 3 4 84.3637 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 4 3 4 89.7071 31.4554 0.9953 0.0000 1.6310 0.0000 1.1519
+ 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924
+ 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
+ 2 3 4 75.6201 18.7919 0.9833 0.0000 0.1218 0.0000 1.0500
+ 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
+ 1 4 1 66.0330 22.0295 1.4442 0.0000 1.6777 0.0000 1.0500
+ 1 4 3 103.3204 33.0381 0.5787 0.0000 1.6777 0.0000 1.0500
+ 1 4 4 104.1335 8.6043 1.6495 0.0000 1.6777 0.0000 1.0500
+ 3 4 3 74.1978 42.1786 1.7845 -18.0069 1.6777 0.0000 1.0500
+ 3 4 4 74.8600 43.7354 1.1572 -0.9193 1.6777 0.0000 1.0500
+ 4 4 4 75.0538 14.8267 5.2794 0.0000 1.6777 0.0000 1.0500
+ 1 4 2 69.1106 25.5067 1.1003 0.0000 0.0222 0.0000 1.0369
+ 2 4 3 81.3686 40.0712 2.2396 0.0000 0.0222 0.0000 1.0369
+ 2 4 4 83.0104 43.4766 1.5328 0.0000 0.0222 0.0000 1.0500
+ 2 4 2 70.8687 12.0168 5.0132 0.0000 0.0222 0.0000 1.1243
+ 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
+ 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
+ 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
+ 1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
+ 1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
+ 2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
+ 2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
+ 3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
+ 2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
+ 3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
+ 6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
+ 2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
+ 3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
+ 2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
+ 6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
+ 3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
+ 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 11 3 62.4906 31.5023 1.3328 0.0000 2.8731 0.0000 1.0794
+ 11 3 11 31.0790 19.3435 0.4919 0.0000 2.9625 0.0000 3.0000
+ 3 3 11 100.0000 14.7642 7.0000 0.0000 1.0585 0.0000 1.1599
+ 1 3 11 60.7895 13.6681 0.7546 0.0000 2.1747 0.0000 2.9508
+ 2 3 11 100.0000 5.0000 1.4335 0.0000 1.2363 0.0000 5.0000
+ 3 12 12 23.8296 8.9089 7.0000 0.0000 1.0000 0.0000 2.8891
+ 3 12 3 87.0764 19.4489 2.5080 0.0000 2.6056 0.0000 3.0000
+ 12 3 12 72.7369 13.7522 5.0243 0.0000 2.9700 0.0000 1.5506
+ 3 3 12 68.8771 10.5000 2.5500 0.0000 2.5729 0.0000 1.5892
+ 2 3 12 99.5836 5.4142 2.2105 0.0000 1.0513 0.0000 1.1000
+ 1 3 12 90.0000 12.1772 2.2055 0.0000 1.9064 0.0000 2.6056
+ 1 1 12 71.1708 32.6379 0.4516 0.0000 2.1609 0.0000 1.1000
+ 1 12 3 90.0000 45.0000 0.9335 0.0000 0.2140 0.0000 1.4846
+ 1 12 1 87.6204 45.0000 1.2740 0.0000 1.1519 0.0000 1.1000
+ 3 1 12 54.7020 3.2967 7.0000 0.0000 2.0408 0.0000 2.4032
+ 2 12 3 90.0000 28.2099 1.8036 0.0000 1.5461 0.0000 1.2304
+ 2 12 2 90.0000 36.3001 0.6409 0.0000 3.0000 0.0000 1.7755
+ 1 12 2 89.5835 45.0000 0.8465 0.0000 1.2118 0.0000 2.2282
+ 2 1 12 68.7714 22.9669 0.4631 0.0000 2.4269 0.0000 1.4680
+ 2 2 12 0.0000 30.2898 3.9181 0.0000 0.9914 0.0000 1.3121
+ 3 2 12 0.0000 1.0000 4.1706 0.0000 1.0100 0.0000 1.1000
+ 1 2 12 0.0000 1.0000 3.9722 0.0000 1.0075 0.0000 1.2984
+ 3 13 3 73.6321 10.6453 2.7693 0.0000 0.0500 0.0000 1.9906
+ 13 3 13 100.0000 5.0270 5.0000 0.0000 1.2768 0.0000 2.0630
+ 3 3 13 52.3127 40.0000 1.1362 0.0000 1.5100 0.0000 1.1000
+ 3 13 13 66.6695 0.0036 3.2646 0.0000 0.0581 0.0000 1.3741
+ 2 3 13 100.0000 3.8927 8.0000 0.0000 2.0000 0.0000 1.1000
+ 1 3 13 96.6040 9.4537 8.0000 0.0000 0.3285 0.0000 4.0000
+ 3 14 3 79.6765 50.0000 1.0502 -0.0016 0.1000 0.0000 1.4583
+ 14 3 14 20.2100 37.6165 0.6059 0.0000 0.1531 0.0000 2.0586
+ 3 3 14 38.5570 11.9307 0.9911 0.0000 0.8422 0.0000 1.0500
+ 3 14 14 5.8342 0.0724 0.1000 0.0000 0.5490 0.0000 1.7839
+ 2 3 14 81.8943 7.2820 2.1490 0.0000 0.6873 0.0000 3.2184
+ 1 3 14 75.5634 8.3289 1.0236 0.0000 2.0875 0.0000 1.0500
+ 12 3 14 30.0000 5.0000 0.5000 0.0000 0.5000 0.0000 1.2500
+ 47 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
+ 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
+ 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
+ 1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000
+ 2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000
+ 3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000
+ 1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000
+ 1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000
+ 2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000
+ 2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000
+ 1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000
+ 2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000
+ 3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000
+ 3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000
+ 3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000
+ 1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000
+ 1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000
+ 2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
+ 1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000
+ 2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
+ 3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
+ 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
+ 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
+ 0 1 4 0 -2.4242 128.1636 0.3739 -6.6098 -2.0000 0.0000 0.0000
+ 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 4 0 1.4816 55.6641 0.0004 -7.0465 -2.7203 0.0000 0.0000
+ 0 4 4 0 -0.3244 27.7086 0.0039 -2.8272 -2.0000 0.0000 0.0000
+ 4 1 4 4 -5.5181 8.9706 0.0004 -6.1782 -2.0000 0.0000 0.0000
+ 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
+ 0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000
+ 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
+ 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
+ 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
+ 2 1 3 14 1.6297 56.8132 0.3398 -2.6912 -2.1000 0.0000 0.0000
+ 1 1 3 14 -0.0427 13.4096 0.9351 -6.5245 -2.1000 0.0000 0.0000
+ 2 3 14 3 2.5000 11.6208 1.0000 -9.0000 -1.0000 0.0000 0.0000
+ 2 1 3 12 -0.2500 45.7639 0.3000 -3.5745 -2.1565 0.0000 0.0000
+ 1 1 3 12 -0.2500 69.1094 0.3000 -3.0983 -2.1565 0.0000 0.0000
+ 2 3 12 3 -0.4306 7.5000 -0.5000 -6.9948 -1.0000 0.0000 0.0000
+ 2 3 11 3 1.8627 9.7180 -1.0000 -7.2224 -1.0000 0.0000 0.0000
+ 1 3 11 3 2.5000 23.9443 1.0000 -3.2267 -1.0000 0.0000 0.0000
+ 1 1 3 11 0.9114 62.5039 -0.2389 -3.2976 -1.0000 0.0000 0.0000
+ 2 1 3 11 0.5000 35.0000 0.5000 -4.0000 -1.0000 0.0000 0.0000
+ 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.1200 -3.5800 1.4500 19.5000
+ 3 2 4 2.0000 -6.0000 1.7976 3.0000
+ 4 2 3 1.2000 -2.0000 1.7976 3.0000
+ 4 2 4 1.2979 -6.0000 1.7976 3.0000
+ 3 2 5 1.5000 -2.0000 1.7976 3.0000
+ 4 2 5 1.5000 -2.0000 1.7976 3.0000
+ 5 2 3 1.5000 -2.0000 1.7976 3.0000
+ 5 2 4 1.5000 -2.0000 1.7976 3.0000
+ 5 2 5 1.5000 -2.0000 1.7976 3.0000
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.111 b/puremd_rc_1003/data/water-systems/water-25/parallel_control.111
new file mode 100644
index 00000000..df6c3965
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.111
@@ -0,0 +1,44 @@
+simulation_name water.25.111 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 1 1 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.112 b/puremd_rc_1003/data/water-systems/water-25/parallel_control.112
new file mode 100644
index 00000000..7d39cf34
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.112
@@ -0,0 +1,44 @@
+simulation_name water.25.112 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 1 2 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.122 b/puremd_rc_1003/data/water-systems/water-25/parallel_control.122
new file mode 100644
index 00000000..a935461a
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.122
@@ -0,0 +1,44 @@
+simulation_name water.25.122 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 2 2 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.222 b/puremd_rc_1003/data/water-systems/water-25/parallel_control.222
new file mode 100644
index 00000000..914e7570
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.222
@@ -0,0 +1,44 @@
+simulation_name water.25.222 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 2 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.223 b/puremd_rc_1003/data/water-systems/water-25/parallel_control.223
new file mode 100644
index 00000000..808f396e
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.223
@@ -0,0 +1,44 @@
+simulation_name water.25.223 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 3 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.233 b/puremd_rc_1003/data/water-systems/water-25/parallel_control.233
new file mode 100644
index 00000000..71c7cf16
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.233
@@ -0,0 +1,44 @@
+simulation_name water.25.233 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 3 3 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.333 b/puremd_rc_1003/data/water-systems/water-25/parallel_control.333
new file mode 100644
index 00000000..5c4f2b0f
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.333
@@ -0,0 +1,44 @@
+simulation_name water.25.333 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 3 3 3 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.334 b/puremd_rc_1003/data/water-systems/water-25/parallel_control.334
new file mode 100644
index 00000000..9374a372
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.334
@@ -0,0 +1,44 @@
+simulation_name water.25.334 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 3 3 4 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.344 b/puremd_rc_1003/data/water-systems/water-25/parallel_control.344
new file mode 100644
index 00000000..21f5a46f
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.344
@@ -0,0 +1,44 @@
+simulation_name water.25.344 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 3 4 4 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.444 b/puremd_rc_1003/data/water-systems/water-25/parallel_control.444
new file mode 100644
index 00000000..8b22d045
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.444
@@ -0,0 +1,44 @@
+simulation_name water.25.444 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 4 4 4 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.445 b/puremd_rc_1003/data/water-systems/water-25/parallel_control.445
new file mode 100644
index 00000000..21515de4
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.445
@@ -0,0 +1,44 @@
+simulation_name water.25.445 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 4 4 5 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control.temp b/puremd_rc_1003/data/water-systems/water-25/parallel_control.temp
new file mode 100644
index 00000000..5ebf8f2d
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control.temp
@@ -0,0 +1,44 @@
+simulation_name water.10.334 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 3 3 4 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.111 b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.111
new file mode 100644
index 00000000..2c308e7b
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.111
@@ -0,0 +1,44 @@
+simulation_name water.25.111 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 5 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.112 b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.112
new file mode 100644
index 00000000..379ac4f4
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.112
@@ -0,0 +1,44 @@
+simulation_name water.25.112 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 4 5 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.122 b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.122
new file mode 100644
index 00000000..2d32fd5b
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.122
@@ -0,0 +1,44 @@
+simulation_name water.25.122 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 4 4 5 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.222 b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.222
new file mode 100644
index 00000000..a3185667
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.222
@@ -0,0 +1,44 @@
+simulation_name water.25.222 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 8 4 5 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.223 b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.223
new file mode 100644
index 00000000..f566cc09
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.223
@@ -0,0 +1,44 @@
+simulation_name water.25.223 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 10 6 4 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.223-mod b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.223-mod
new file mode 100644
index 00000000..9a87478f
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.223-mod
@@ -0,0 +1,44 @@
+simulation_name water.25.223 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 4 6 10 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.233 b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.233
new file mode 100644
index 00000000..cbde8102
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.233
@@ -0,0 +1,44 @@
+simulation_name water.25.233 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 5 8 9 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.333 b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.333
new file mode 100644
index 00000000..b48c9d84
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.333
@@ -0,0 +1,44 @@
+simulation_name water.25.333 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 6 9 10 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.334 b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.334
new file mode 100644
index 00000000..bce758f0
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/parallel_control_20.334
@@ -0,0 +1,44 @@
+simulation_name water.25.334 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 8 9 10 ! distribution of processors by dimensions
+geo_format 0 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.111 b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.111
new file mode 100644
index 00000000..a86a3616
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.111
@@ -0,0 +1,48 @@
+simulation_name water.25.111 ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+
+reposition_atoms 1 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-6 ! relative residual norm threshold used in GMRES
+
+temp_init 0.01 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 500.0 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 2 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate 5 ! in K
+t_freq 1.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.112 b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.112
new file mode 100644
index 00000000..6164b911
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.112
@@ -0,0 +1,48 @@
+simulation_name water.25.112 ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+
+reposition_atoms 1 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-6 ! relative residual norm threshold used in GMRES
+
+temp_init 0.01 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 500.0 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 2 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate 5 ! in K
+t_freq 1.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.122 b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.122
new file mode 100644
index 00000000..e4415070
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.122
@@ -0,0 +1,48 @@
+simulation_name water.25.122 ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+
+reposition_atoms 1 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-6 ! relative residual norm threshold used in GMRES
+
+temp_init 0.01 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 500.0 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 2 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate 5 ! in K
+t_freq 1.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.222 b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.222
new file mode 100644
index 00000000..a6019bb7
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.222
@@ -0,0 +1,48 @@
+simulation_name water.25.222 ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+
+reposition_atoms 1 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-6 ! relative residual norm threshold used in GMRES
+
+temp_init 0.01 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 500.0 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 2 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate 5 ! in K
+t_freq 1.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.223 b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.223
new file mode 100644
index 00000000..4af31a62
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.223
@@ -0,0 +1,48 @@
+simulation_name water.25.223 ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+
+reposition_atoms 1 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-6 ! relative residual norm threshold used in GMRES
+
+temp_init 0.01 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 500.0 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 2 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate 5 ! in K
+t_freq 1.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.233 b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.233
new file mode 100644
index 00000000..0df8b24e
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.233
@@ -0,0 +1,48 @@
+simulation_name water.25.233 ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+
+reposition_atoms 1 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-6 ! relative residual norm threshold used in GMRES
+
+temp_init 0.01 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 500.0 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 2 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate 5 ! in K
+t_freq 1.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.333 b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.333
new file mode 100644
index 00000000..623976d6
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.333
@@ -0,0 +1,48 @@
+simulation_name water.25.333 ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+
+reposition_atoms 1 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-6 ! relative residual norm threshold used in GMRES
+
+temp_init 0.01 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 500.0 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 2 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate 5 ! in K
+t_freq 1.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.334 b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.334
new file mode 100644
index 00000000..1b61df86
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.334
@@ -0,0 +1,48 @@
+simulation_name water.25.334 ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+
+reposition_atoms 1 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-6 ! relative residual norm threshold used in GMRES
+
+temp_init 0.01 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 500.0 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 2 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate 5 ! in K
+t_freq 1.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.344 b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.344
new file mode 100644
index 00000000..fed63d04
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.344
@@ -0,0 +1,48 @@
+simulation_name water.25.344 ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+
+reposition_atoms 1 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-6 ! relative residual norm threshold used in GMRES
+
+temp_init 0.01 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 500.0 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 2 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate 5 ! in K
+t_freq 1.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.444 b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.444
new file mode 100644
index 00000000..3dffc40c
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.444
@@ -0,0 +1,48 @@
+simulation_name water.25.444 ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+
+reposition_atoms 1 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-6 ! relative residual norm threshold used in GMRES
+
+temp_init 0.01 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 500.0 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 2 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate 5 ! in K
+t_freq 1.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.445 b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.445
new file mode 100644
index 00000000..0e943523
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/param.gpu.water.445
@@ -0,0 +1,48 @@
+simulation_name water.25.445 ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100 ! number of simulation steps
+dt 0.25 ! time step in fs
+
+reposition_atoms 1 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-6 ! relative residual norm threshold used in GMRES
+
+temp_init 0.01 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 500.0 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 2 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate 5 ! in K
+t_freq 1.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 0 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-25/water_25050_2.cus b/puremd_rc_1003/data/water-systems/water-25/water_25050_2.cus
new file mode 100644
index 00000000..59e19efa
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/water_25050_2.cus
@@ -0,0 +1,25051 @@
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diff --git a/puremd_rc_1003/data/water-systems/water-25/water_25050_2_111.geo b/puremd_rc_1003/data/water-systems/water-25/water_25050_2_111.geo
new file mode 100644
index 00000000..23b0e6c6
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-25/water_25050_2_111.geo
@@ -0,0 +1,25052 @@
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+25012 O O 62.000 57.080 57.030
+25013 H H 62.980 56.860 57.100
+25014 H H 61.690 56.910 56.100
+25015 O O 61.250 56.500 60.980
+25016 H H 60.440 56.510 61.560
+25017 H H 61.280 57.330 60.430
+25018 O O 58.830 56.210 57.570
+25019 H H 59.320 57.050 57.360
+25020 H H 59.450 55.560 58.020
+25021 O O 2.110 58.220 60.660
+25022 H H 1.630 58.630 59.880
+25023 H H 3.100 58.200 60.470
+25024 O O 1.420 60.400 62.280
+25025 H H 1.100 61.120 61.660
+25026 H H 1.660 59.590 61.750
+25027 O O 61.130 58.420 59.140
+25028 H H 61.400 57.830 58.390
+25029 H H 61.130 59.370 58.830
+25030 O O 58.930 56.490 62.040
+25031 H H 58.820 57.430 62.370
+25032 H H 58.880 55.860 62.810
+25033 O O 0.910 61.580 59.110
+25034 H H 0.980 60.690 58.650
+25035 H H -0.030 61.920 59.030
+25036 O O 60.590 60.860 57.770
+25037 H H 61.200 61.660 57.810
+25038 H H 59.640 61.170 57.840
+25039 O O 1.790 56.720 57.190
+25040 H H 2.300 56.730 56.330
+25041 H H 2.350 56.300 57.900
+25042 O O 56.610 59.310 56.190
+25043 H H 55.690 59.030 55.900
+25044 H H 56.920 60.080 55.630
+25045 O O 56.580 57.520 59.040
+25046 H H 56.410 58.350 58.500
+25047 H H 57.480 57.150 58.820
+25048 O O 60.140 60.100 61.060
+25049 H H 60.440 59.380 60.440
+25050 H H 59.750 59.700 61.890
diff --git a/puremd_rc_1003/data/water-systems/water-6/ffield.water b/puremd_rc_1003/data/water-systems/water-6/ffield.water
new file mode 100644
index 00000000..cb52c7f1
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/ffield.water
@@ -0,0 +1,364 @@
+Reactive MD-force field: Water
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.5469 !Overcoordination parameter
+ 26.5405 !Valency angle conjugation parameter
+ 1.7224 !Triple bond stabilisation parameter
+ 6.8702 !Triple bond stabilisation parameter
+ 60.4850 !C2-correction
+ 1.0588 !Undercoordination parameter
+ 4.6000 !Triple bond stabilisation parameter
+ 12.1176 !Undercoordination parameter
+ 13.3056 !Undercoordination parameter
+ -70.5044 !Triple bond stabilization energy
+ 0.0000 !Lower Taper-radius
+ 10.0000 !Upper Taper-radius
+ 2.8793 !Not used
+ 33.8667 !Valency undercoordination
+ 6.0891 !Valency angle/lone pair parameter
+ 1.0563 !Valency angle
+ 2.0384 !Valency angle parameter
+ 6.1431 !Not used
+ 6.9290 !Double bond/angle parameter
+ 0.3989 !Double bond/angle parameter: overcoord
+ 3.9954 !Double bond/angle parameter: overcoord
+ -2.4837 !Not used
+ 5.7796 !Torsion/BO parameter
+ 10.0000 !Torsion overcoordination
+ 1.9487 !Torsion overcoordination
+ -1.2327 !Conjugation 0 (not used)
+ 2.1645 !Conjugation
+ 1.5591 !vdWaals shielding
+ 0.1000 !Cutoff for bond order (*100)
+ 2.1365 !Valency angle conjugation parameter
+ 0.6991 !Overcoordination parameter
+ 50.0000 !Overcoordination parameter
+ 1.8512 !Valency/lone pair parameter
+ 0.5000 !Not used
+ 20.0000 !Not used
+ 5.0000 !Molecular energy (not used)
+ 0.0000 !Molecular energy (not used)
+ 2.6962 !Valency angle conjugation parameter
+ 15 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
+ alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
+ cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
+ ov/un;val1;n.u.;val3,vval4
+ C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000
+ 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000
+ 1.2114 0.0000 202.5551 8.9539 34.9289 13.5366 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
+ 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
+ -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
+ -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
+ 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
+ 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
+ -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2333 3.0000 14.0000 1.9324 0.1376 0.8596 1.1748 5.0000
+ 10.0667 7.8431 4.0000 32.2482 100.0000 6.8418 6.3404 2.0000
+ 1.0433 13.7673 119.9837 2.1961 3.0696 2.7683 0.9745 0.0000
+ -4.3875 2.6192 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
+ S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000
+ 9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
+ 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000
+ -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
+ Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
+ 11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
+ -1.0000 0.0000 126.5182 6.4918 8.5961 0.2368 0.8563 0.0000
+ -3.8112 3.1873 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Pt 1.9907 3.0000 195.0800 1.9980 0.2452 0.8218 -1.0000 3.0000
+ 12.8669 3.2118 3.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 142.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -6.7740 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Zr 2.1000 4.0000 91.2240 2.1970 0.2542 0.8218 -1.0000 4.0000
+ 12.8545 3.5938 4.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 107.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Ni 1.8503 2.0000 58.6900 1.9219 0.1582 0.8218 -1.0000 2.0000
+ 12.1238 4.0351 2.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 95.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Au 1.8503 1.0000 196.9665 1.9219 0.1582 0.8218 -1.0000 1.0000
+ 12.1238 4.0351 1.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 72.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ V 2.2657 3.0000 50.9415 1.7992 0.3005 0.6743 0.1000 5.0000
+ 12.3879 5.2243 3.0000 0.0000 0.0000 -0.3628 6.6023 0.0000
+ -1.0000 0.0000 117.6300 23.1946 6.5795 0.0000 0.8563 0.0000
+ -3.5389 1.5012 1.0338 3.0000 3.6411 0.0000 0.0000 0.0000
+ Bi 2.1949 3.0000 208.9804 2.4429 0.1607 0.4960 0.0535 5.0000
+ 12.9571 35.5167 3.0000 0.0000 0.0000 -0.1926 6.4153 0.0000
+ -1.0000 0.5785 52.6300 3.8978 0.9856 0.0314 0.8563 0.0000
+ -2.5000 5.0597 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
+ Ti 0.1000 4.0000 47.8800 2.0000 0.1659 0.6037 0.1000 4.0000
+ 13.2535 4.0063 4.0000 -5.0000 0.0000 -0.1864 5.9304 0.0000
+ -1.0000 0.0000 129.6300 22.8461 1.8515 0.0064 0.8563 0.0000
+ -3.4122 3.2711 1.0338 6.2998 2.2632 0.0000 0.0000 0.0000
+ Mo 2.4710 5.6504 95.9400 1.8000 0.3285 1.0000 0.1000 6.0000
+ 13.0000 45.0000 4.0000 0.0000 0.0000 0.6062 6.1484 0.0000
+ 0.1000 0.0000 152.6300 3.7659 0.0689 2.9902 0.8563 0.0000
+ -16.7660 3.1072 1.0338 8.0000 3.4590 0.0000 0.0000 0.0000
+ X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
+ 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
+ -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
+ -11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000
+ 40 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
+ 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
+ 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
+ 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
+ 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000
+ 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
+ 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
+ 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000
+ 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000
+ 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
+ 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
+ 1 4 134.1215 140.2179 79.9745 0.0163 -0.1428 1.0000 27.0617 0.2000
+ 0.1387 -0.3681 7.1611 1.0000 -0.1000 5.0825 1.0000 0.0000
+ 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000
+ 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000
+ 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828
+ 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000
+ 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
+ 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
+ 2 4 231.8173 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4402
+ 8.8910 1.0000 0.0000 1.0000 -0.0327 6.5754 0.0000 0.0000
+ 1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000
+ 0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000
+ 2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000
+ 9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000
+ 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
+ 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
+ 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
+ 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
+ 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
+ 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
+ 6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
+ 0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
+ 2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
+ 17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
+ 3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
+ 1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
+ 4 6 185.4488 39.2832 43.3991 -0.1922 -0.3000 1.0000 36.0000 0.8217
+ 0.8538 -0.3887 4.4334 1.0000 -0.5241 4.4529 1.0000 0.0000
+ 7 7 90.1462 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3484
+ 1.0000 -0.2000 15.0000 1.0000 -0.1014 5.7631 0.0000 0.0000
+ 8 8 85.2900 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.5438
+ 1.0000 -0.2000 15.0000 1.0000 -0.1001 5.5699 0.0000 0.0000
+ 9 9 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 10 10 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 11 11 36.2751 0.0000 0.0000 0.8059 -0.3000 0.0000 16.0000 0.1826
+ 0.3414 -0.3000 16.0000 1.0000 -0.0717 7.9108 0.0000 0.0000
+ 3 11 106.8008 67.5543 0.0000 0.0323 -0.3000 1.0000 36.0000 0.1000
+ 0.2670 -0.3402 16.0000 1.0000 -0.1761 4.6698 1.0000 0.0000
+ 2 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 12 12 66.0677 0.0000 0.0000 -0.9557 -0.2000 0.0000 16.0000 0.2865
+ 0.5847 -0.2000 15.0000 1.0000 -0.0856 5.2857 0.0000 0.0000
+ 3 12 152.2407 57.6204 0.0000 -0.8033 -0.3000 1.0000 36.0000 0.0498
+ 1.8097 -0.3800 16.0000 1.0000 -0.2379 8.0000 1.0000 0.0000
+ 2 12 95.9209 0.0000 0.0000 -0.0153 -0.3000 1.0000 36.0000 0.0100
+ 1.0000 -0.2062 8.6647 1.0000 -0.1911 4.0000 1.0000 0.0000
+ 1 12 78.9091 40.6322 0.0000 0.0040 -0.3000 1.0000 36.0000 0.0384
+ 0.0904 -0.1209 12.3682 1.0000 -0.1613 4.3849 1.0000 0.0000
+ 13 13 71.3016 10.0000 0.0000 -0.1571 -0.2000 0.0000 16.0000 0.3311
+ 0.1822 -0.2000 15.0000 1.0000 -0.1860 6.5172 0.0000 0.0000
+ 3 13 112.7130 29.8084 0.0000 -0.9010 -0.3000 1.0000 36.0000 0.5508
+ 0.1006 -0.2492 16.9476 1.0000 -0.1919 5.4797 1.0000 0.0000
+ 1 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 2 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 14 0.5356 0.9614 0.0000 0.3817 -0.3000 1.0000 36.0000 0.2142
+ 0.6116 -0.2579 6.1366 1.0000 -0.0913 6.6008 1.0000 0.0000
+ 2 14 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.3027 4.6243 1.0000 -0.4578 3.5219 1.0000 0.0000
+ 3 14 112.7070 10.0000 135.5011 0.9277 -0.2354 1.0000 19.1731 1.2334
+ 0.9822 -0.1837 7.2216 1.0000 -0.1264 6.1257 1.0000 0.0000
+ 14 14 44.6382 0.0000 0.0000 1.0000 -0.3000 0.0000 16.0000 0.2890
+ 0.3384 -0.3000 16.0000 1.0000 -0.1862 7.4588 0.0000 0.0000
+ 12 14 50.0000 0.0000 0.0000 0.1000 -0.3000 0.0000 16.0000 0.3000
+ 1.0000 -0.3000 16.0000 1.0000 -0.2000 8.0000 0.0000 0.0000
+ 20 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
+ 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
+ 2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000
+ 1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706
+ 1 4 0.1447 1.8766 9.7990 1.3436 1.1885 1.1363
+ 3 4 0.1048 2.0003 10.1220 1.3173 1.1096 1.0206
+ 2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000
+ 3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000
+ 1 11 0.1995 2.2133 13.0000 0.0102 1.4868 -1.0000
+ 2 11 0.1319 1.5855 12.5457 0.0099 1.5065 -1.0000
+ 3 11 0.0813 1.8649 10.8791 1.6498 1.6445 -1.0000
+ 1 12 0.4235 1.7716 11.3664 1.8000 1.7212 -1.0000
+ 2 12 0.0754 1.6033 12.4204 1.6896 -1.5000 -1.0000
+ 3 12 0.1648 2.1260 11.2425 2.0692 1.6939 -1.0000
+ 2 13 0.1340 1.8546 11.5784 1.0000 -1.0000 -1.0000
+ 3 13 0.1280 1.8000 10.5743 1.7358 1.5296 -1.0000
+ 1 13 0.1301 1.9382 11.1255 0.0100 -1.0000 -1.0000
+ 1 14 0.1495 2.0794 12.2376 0.0100 1.4060 -1.0000
+ 2 14 0.0795 1.6794 11.2376 0.0100 1.2060 -1.0000
+ 3 14 0.2101 2.0342 10.4729 1.6019 1.4781 1.6548
+ 97 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
+ 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
+ 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
+ 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
+ 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
+ 1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463
+ 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503
+ 1 1 4 66.1305 12.4661 7.0000 0.0000 3.0000 50.0000 1.1880
+ 3 1 4 73.9544 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 4 1 4 64.1581 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900
+ 2 1 4 74.2929 31.0883 2.6184 0.0000 0.0755 0.0000 1.0500
+ 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
+ 1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684
+ 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000
+ 1 3 4 82.4890 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
+ 3 3 4 84.3637 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 4 3 4 89.7071 31.4554 0.9953 0.0000 1.6310 0.0000 1.1519
+ 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924
+ 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
+ 2 3 4 75.6201 18.7919 0.9833 0.0000 0.1218 0.0000 1.0500
+ 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
+ 1 4 1 66.0330 22.0295 1.4442 0.0000 1.6777 0.0000 1.0500
+ 1 4 3 103.3204 33.0381 0.5787 0.0000 1.6777 0.0000 1.0500
+ 1 4 4 104.1335 8.6043 1.6495 0.0000 1.6777 0.0000 1.0500
+ 3 4 3 74.1978 42.1786 1.7845 -18.0069 1.6777 0.0000 1.0500
+ 3 4 4 74.8600 43.7354 1.1572 -0.9193 1.6777 0.0000 1.0500
+ 4 4 4 75.0538 14.8267 5.2794 0.0000 1.6777 0.0000 1.0500
+ 1 4 2 69.1106 25.5067 1.1003 0.0000 0.0222 0.0000 1.0369
+ 2 4 3 81.3686 40.0712 2.2396 0.0000 0.0222 0.0000 1.0369
+ 2 4 4 83.0104 43.4766 1.5328 0.0000 0.0222 0.0000 1.0500
+ 2 4 2 70.8687 12.0168 5.0132 0.0000 0.0222 0.0000 1.1243
+ 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
+ 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
+ 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
+ 1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
+ 1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
+ 2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
+ 2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
+ 3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
+ 2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
+ 3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
+ 6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
+ 2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
+ 3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
+ 2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
+ 6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
+ 3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
+ 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 11 3 62.4906 31.5023 1.3328 0.0000 2.8731 0.0000 1.0794
+ 11 3 11 31.0790 19.3435 0.4919 0.0000 2.9625 0.0000 3.0000
+ 3 3 11 100.0000 14.7642 7.0000 0.0000 1.0585 0.0000 1.1599
+ 1 3 11 60.7895 13.6681 0.7546 0.0000 2.1747 0.0000 2.9508
+ 2 3 11 100.0000 5.0000 1.4335 0.0000 1.2363 0.0000 5.0000
+ 3 12 12 23.8296 8.9089 7.0000 0.0000 1.0000 0.0000 2.8891
+ 3 12 3 87.0764 19.4489 2.5080 0.0000 2.6056 0.0000 3.0000
+ 12 3 12 72.7369 13.7522 5.0243 0.0000 2.9700 0.0000 1.5506
+ 3 3 12 68.8771 10.5000 2.5500 0.0000 2.5729 0.0000 1.5892
+ 2 3 12 99.5836 5.4142 2.2105 0.0000 1.0513 0.0000 1.1000
+ 1 3 12 90.0000 12.1772 2.2055 0.0000 1.9064 0.0000 2.6056
+ 1 1 12 71.1708 32.6379 0.4516 0.0000 2.1609 0.0000 1.1000
+ 1 12 3 90.0000 45.0000 0.9335 0.0000 0.2140 0.0000 1.4846
+ 1 12 1 87.6204 45.0000 1.2740 0.0000 1.1519 0.0000 1.1000
+ 3 1 12 54.7020 3.2967 7.0000 0.0000 2.0408 0.0000 2.4032
+ 2 12 3 90.0000 28.2099 1.8036 0.0000 1.5461 0.0000 1.2304
+ 2 12 2 90.0000 36.3001 0.6409 0.0000 3.0000 0.0000 1.7755
+ 1 12 2 89.5835 45.0000 0.8465 0.0000 1.2118 0.0000 2.2282
+ 2 1 12 68.7714 22.9669 0.4631 0.0000 2.4269 0.0000 1.4680
+ 2 2 12 0.0000 30.2898 3.9181 0.0000 0.9914 0.0000 1.3121
+ 3 2 12 0.0000 1.0000 4.1706 0.0000 1.0100 0.0000 1.1000
+ 1 2 12 0.0000 1.0000 3.9722 0.0000 1.0075 0.0000 1.2984
+ 3 13 3 73.6321 10.6453 2.7693 0.0000 0.0500 0.0000 1.9906
+ 13 3 13 100.0000 5.0270 5.0000 0.0000 1.2768 0.0000 2.0630
+ 3 3 13 52.3127 40.0000 1.1362 0.0000 1.5100 0.0000 1.1000
+ 3 13 13 66.6695 0.0036 3.2646 0.0000 0.0581 0.0000 1.3741
+ 2 3 13 100.0000 3.8927 8.0000 0.0000 2.0000 0.0000 1.1000
+ 1 3 13 96.6040 9.4537 8.0000 0.0000 0.3285 0.0000 4.0000
+ 3 14 3 79.6765 50.0000 1.0502 -0.0016 0.1000 0.0000 1.4583
+ 14 3 14 20.2100 37.6165 0.6059 0.0000 0.1531 0.0000 2.0586
+ 3 3 14 38.5570 11.9307 0.9911 0.0000 0.8422 0.0000 1.0500
+ 3 14 14 5.8342 0.0724 0.1000 0.0000 0.5490 0.0000 1.7839
+ 2 3 14 81.8943 7.2820 2.1490 0.0000 0.6873 0.0000 3.2184
+ 1 3 14 75.5634 8.3289 1.0236 0.0000 2.0875 0.0000 1.0500
+ 12 3 14 30.0000 5.0000 0.5000 0.0000 0.5000 0.0000 1.2500
+ 47 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
+ 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
+ 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
+ 1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000
+ 2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000
+ 3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000
+ 1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000
+ 1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000
+ 2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000
+ 2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000
+ 1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000
+ 2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000
+ 3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000
+ 3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000
+ 3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000
+ 1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000
+ 1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000
+ 2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
+ 1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000
+ 2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
+ 3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
+ 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
+ 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
+ 0 1 4 0 -2.4242 128.1636 0.3739 -6.6098 -2.0000 0.0000 0.0000
+ 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 4 0 1.4816 55.6641 0.0004 -7.0465 -2.7203 0.0000 0.0000
+ 0 4 4 0 -0.3244 27.7086 0.0039 -2.8272 -2.0000 0.0000 0.0000
+ 4 1 4 4 -5.5181 8.9706 0.0004 -6.1782 -2.0000 0.0000 0.0000
+ 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
+ 0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000
+ 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
+ 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
+ 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
+ 2 1 3 14 1.6297 56.8132 0.3398 -2.6912 -2.1000 0.0000 0.0000
+ 1 1 3 14 -0.0427 13.4096 0.9351 -6.5245 -2.1000 0.0000 0.0000
+ 2 3 14 3 2.5000 11.6208 1.0000 -9.0000 -1.0000 0.0000 0.0000
+ 2 1 3 12 -0.2500 45.7639 0.3000 -3.5745 -2.1565 0.0000 0.0000
+ 1 1 3 12 -0.2500 69.1094 0.3000 -3.0983 -2.1565 0.0000 0.0000
+ 2 3 12 3 -0.4306 7.5000 -0.5000 -6.9948 -1.0000 0.0000 0.0000
+ 2 3 11 3 1.8627 9.7180 -1.0000 -7.2224 -1.0000 0.0000 0.0000
+ 1 3 11 3 2.5000 23.9443 1.0000 -3.2267 -1.0000 0.0000 0.0000
+ 1 1 3 11 0.9114 62.5039 -0.2389 -3.2976 -1.0000 0.0000 0.0000
+ 2 1 3 11 0.5000 35.0000 0.5000 -4.0000 -1.0000 0.0000 0.0000
+ 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.1200 -3.5800 1.4500 19.5000
+ 3 2 4 2.0000 -6.0000 1.7976 3.0000
+ 4 2 3 1.2000 -2.0000 1.7976 3.0000
+ 4 2 4 1.2979 -6.0000 1.7976 3.0000
+ 3 2 5 1.5000 -2.0000 1.7976 3.0000
+ 4 2 5 1.5000 -2.0000 1.7976 3.0000
+ 5 2 3 1.5000 -2.0000 1.7976 3.0000
+ 5 2 4 1.5000 -2.0000 1.7976 3.0000
+ 5 2 5 1.5000 -2.0000 1.7976 3.0000
diff --git a/puremd_rc_1003/data/water-systems/water-6/parallel_control.111 b/puremd_rc_1003/data/water-systems/water-6/parallel_control.111
new file mode 100644
index 00000000..569d6c78
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/parallel_control.111
@@ -0,0 +1,44 @@
+simulation_name water.6.111 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 1 1 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-6/parallel_control.112 b/puremd_rc_1003/data/water-systems/water-6/parallel_control.112
new file mode 100644
index 00000000..b9ae80d4
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/parallel_control.112
@@ -0,0 +1,44 @@
+simulation_name water.6.112 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 1 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-6/parallel_control.122 b/puremd_rc_1003/data/water-systems/water-6/parallel_control.122
new file mode 100644
index 00000000..bd6691b1
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/parallel_control.122
@@ -0,0 +1,44 @@
+simulation_name water.6.122 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 1 2 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-6/parallel_control.222 b/puremd_rc_1003/data/water-systems/water-6/parallel_control.222
new file mode 100644
index 00000000..f9768977
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/parallel_control.222
@@ -0,0 +1,44 @@
+simulation_name water.6.222 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 2 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-6/parallel_control.223 b/puremd_rc_1003/data/water-systems/water-6/parallel_control.223
new file mode 100644
index 00000000..45bbfbc4
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/parallel_control.223
@@ -0,0 +1,44 @@
+simulation_name water.6.223 ! output files will carry this name + their specific ext.
+ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
+nsteps 1000 ! number of simulation steps
+dt 0.25 ! time step in fs
+proc_by_dim 2 2 3 ! distribution of processors by dimensions
+geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
+
+tabulate_long_range 0 ! number of sampling points for cubic spline interpolation, 0 no interpolation
+energy_update_freq 10
+remove_CoM_vel 500 ! remove the transrot vel of CoM every 'this many' steps
+reposition_atoms 1 ! 1:center of mass to center of box
+
+reneighbor 1
+vlist_buffer 0
+nbrhood_cutoff 4.5 ! bond cutoff in A
+hbond_cutoff 7.5 ! hbond cutoff in A
+thb_cutoff 0.001 ! cutoff value for three body interactions
+
+qeq_freq 1 ! frequency to update charges with QEq
+q_err 1e-6 ! norm of the relative residual in QEq solve
+
+temp_init 0.01 ! initial temperature of the system
+temp_final 300.0 ! final temperature of the system
+t_mass 500.0 ! 0.16666 for nhNVT ! 500.0 for bNVT, iNPT, sNPT ! in fs, thermal inertia
+t_rate 5.0 ! in K
+t_freq 1.0 ! in ps
+t_mode 2 ! 2: constant slope
+
+pressure 0.000101325 0.000101325 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 10000.00 10000.00 10000.00 ! in fs, pressure inertia parameter
+
+write_freq 500 ! write trajectory after so many steps
+traj_method 1 ! 0: simple parallel I/O, 1: MPI I/O
+traj_title micelle ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 1 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 10000 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps
+
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
diff --git a/puremd_rc_1003/data/water-systems/water-6/param.gpu.water b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water
new file mode 100644
index 00000000..59802060
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water
@@ -0,0 +1,48 @@
+simulation_name water.6.tab ! output files will carry this name + their specific extension
+ensemble_type 1 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 10 ! number of simulation steps
+dt 0.1 ! time step in fs
+
+reposition_atoms 0 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 5.0 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-10 ! relative residual norm threshold used in GMRES
+
+temp_init 0.0 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 0.16666 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 0 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate -100.0 ! in K
+t_freq 4.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 5000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 1 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.100 b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.100
new file mode 100644
index 00000000..78c98003
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.100
@@ -0,0 +1,48 @@
+simulation_name water.6.100.tab ! output files will carry this name + their specific extension
+ensemble_type 1 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100000 ! number of simulation steps
+dt 0.1 ! time step in fs
+
+reposition_atoms 0 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 1000000 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 100
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 5.0 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-10 ! relative residual norm threshold used in GMRES
+
+temp_init 0.0 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 0.16666 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 0 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate -100.0 ! in K
+t_freq 4.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 5000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 1 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.bnvt b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.bnvt
new file mode 100644
index 00000000..ea0bd344
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.bnvt
@@ -0,0 +1,48 @@
+simulation_name water.6.tab ! output files will carry this name + their specific extension
+ensemble_type 6 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 1000 ! number of simulation steps
+dt 0.1 ! time step in fs
+
+reposition_atoms 0 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 1000000 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 5.0 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-10 ! relative residual norm threshold used in GMRES
+
+temp_init 0.0 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 100 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 0 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate -100.0 ! in K
+t_freq 4.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 5000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 1 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab
new file mode 100644
index 00000000..a704b3e7
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab
@@ -0,0 +1,48 @@
+simulation_name water.6.notab ! output files will carry this name + their specific extension
+ensemble_type 1 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 1000 ! number of simulation steps
+dt 0.1 ! time step in fs
+
+reposition_atoms 0 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 5.0 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-10 ! relative residual norm threshold used in GMRES
+
+temp_init 0.0 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 0.16666 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 0 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate -100.0 ! in K
+t_freq 4.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 5000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 1 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab.100 b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab.100
new file mode 100644
index 00000000..d284831a
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab.100
@@ -0,0 +1,48 @@
+simulation_name water.6.100.notab ! output files will carry this name + their specific extension
+ensemble_type 1 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 100000 ! number of simulation steps
+dt 0.1 ! time step in fs
+
+reposition_atoms 0 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 100
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 5.0 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-10 ! relative residual norm threshold used in GMRES
+
+temp_init 0.0 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 0.16666 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 0 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate -100.0 ! in K
+t_freq 4.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 5000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 1 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 1000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab.1m b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab.1m
new file mode 100644
index 00000000..67bfbcff
--- /dev/null
+++ b/puremd_rc_1003/data/water-systems/water-6/param.gpu.water.notab.1m
@@ -0,0 +1,48 @@
+simulation_name water.6.1m ! output files will carry this name + their specific extension
+ensemble_type 0 ! 0: NVE, 1: NVT, 2: anisotropic NPT, 3: semi-isotropic NPT, 4: isotropic NPT
+nsteps 1000000 ! number of simulation steps
+dt 0.1 ! time step in fs
+
+reposition_atoms 0 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+energy_update_freq 1
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+
+nbrhood_cutoff 5.0 ! near neighbors cutoff for bond calculations in A
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
+thb_cutoff 0.001 ! cutoff value for three body interactions
+hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions
+q_err 1e-10 ! relative residual norm threshold used in GMRES
+
+temp_init 0.0 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 0.16666 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 0 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate -100.0 ! in K
+t_freq 4.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 5000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 1 ! 0: xyz, 1: pdb, 2: bgf
+write_freq 10000 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title SILICA_NVT ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
diff --git a/puremd_rc_1003/data/water_52320.cus b/puremd_rc_1003/data/water_52320.cus
new file mode 100755
index 00000000..7c1d7b50
--- /dev/null
+++ b/puremd_rc_1003/data/water_52320.cus
@@ -0,0 +1,52322 @@
+BOXGEO 80.598 80.598 80.598 90.00 90.00 90.00
+52320
+1 O O 5.690 12.751 11.651
+2 H H 4.760 12.681 11.281
+3 H H 5.800 13.641 12.091
+4 O O 15.551 15.111 7.030
+5 H H 14.981 14.951 7.840
+6 H H 14.961 15.211 6.230
+7 O O 17.431 6.180 8.560
+8 H H 17.761 7.120 8.560
+9 H H 17.941 5.640 9.220
+10 O O 11.351 7.030 7.170
+11 H H 11.921 7.810 6.920
+12 H H 10.751 7.290 7.930
+13 O O 17.551 6.070 2.310
+14 H H 17.431 5.940 1.320
+15 H H 17.251 5.260 2.800
+16 O O 7.680 11.441 10.231
+17 H H 6.900 11.611 10.831
+18 H H 8.020 12.311 9.871
+19 O O 8.500 7.980 18.231
+20 H H 8.460 8.740 18.881
+21 H H 8.720 8.340 17.321
+22 O O 6.850 10.121 6.650
+23 H H 7.540 9.961 7.350
+24 H H 6.120 10.691 7.030
+25 O O 6.860 11.611 18.031
+26 H H 7.460 12.401 18.171
+27 H H 6.000 11.921 17.621
+28 O O 14.601 15.051 13.391
+29 H H 14.841 15.991 13.651
+30 H H 14.441 14.511 14.211
+31 O O 4.380 3.920 14.991
+32 H H 5.200 3.360 15.081
+33 H H 3.570 3.340 15.031
+34 O O 16.031 4.470 7.370
+35 H H 15.291 4.930 6.870
+36 H H 16.541 5.150 7.900
+37 O O 11.271 13.411 16.901
+38 H H 11.741 13.411 17.781
+39 H H 10.791 12.541 16.791
+40 O O 2.300 14.341 5.380
+41 H H 2.040 15.301 5.380
+42 H H 1.590 13.801 5.830
+43 O O 6.200 17.861 14.391
+44 H H 5.280 17.691 14.741
+45 H H 6.480 18.781 14.651
+46 O O 6.060 9.641 1.230
+47 H H 6.130 10.481 0.690
+48 H H 6.520 9.771 2.110
+49 O O 15.941 1.140 14.801
+50 H H 15.761 1.810 14.081
+51 H H 15.911 1.600 15.691
+52 O O 18.421 17.671 3.590
+53 H H 18.961 17.381 4.390
+54 H H 18.721 18.571 3.300
+55 O O 16.891 9.220 6.120
+56 H H 17.841 8.930 6.200
+57 H H 16.811 9.870 5.370
+58 O O 16.411 11.081 4.320
+59 H H 17.271 11.101 3.800
+60 H H 16.551 11.551 5.200
+61 O O 6.130 13.651 7.260
+62 H H 5.640 12.781 7.350
+63 H H 5.900 14.081 6.390
+64 O O 12.931 12.281 14.231
+65 H H 13.301 11.551 13.651
+66 H H 13.451 12.331 15.081
+67 O O 8.090 0.040 5.020
+68 H H 8.490 0.950 4.930
+69 H H 7.090 0.120 5.080
+70 O O 15.251 9.991 1.900
+71 H H 14.621 9.231 2.030
+72 H H 15.731 10.171 2.760
+73 O O 11.871 17.921 16.161
+74 H H 12.111 18.521 15.401
+75 H H 11.941 16.971 15.861
+76 O O 14.661 14.171 9.531
+77 H H 14.071 14.231 10.331
+78 H H 14.511 13.291 9.071
+79 O O 16.671 17.141 5.720
+80 H H 16.261 16.911 4.840
+81 H H 16.491 16.401 6.370
+82 O O 5.980 7.290 2.700
+83 H H 6.220 7.980 2.020
+84 H H 5.200 7.620 3.240
+85 O O 12.811 3.450 9.441
+86 H H 11.951 2.950 9.311
+87 H H 13.431 2.910 10.001
+88 O O 15.761 16.621 3.070
+89 H H 16.651 17.081 3.100
+90 H H 15.551 16.381 2.120
+91 O O 8.070 6.050 14.651
+92 H H 7.600 6.020 15.541
+93 H H 7.560 5.500 13.991
+94 O O 13.941 4.690 16.741
+95 H H 13.741 5.120 17.621
+96 H H 14.721 4.070 16.831
+97 O O 9.731 8.900 15.721
+98 H H 10.191 8.060 15.431
+99 H H 9.171 9.240 14.971
+100 O O 9.911 4.100 12.421
+101 H H 9.141 4.440 12.961
+102 H H 9.571 3.590 11.631
+103 O O 10.411 7.010 4.290
+104 H H 10.671 6.970 5.250
+105 H H 9.561 6.500 4.150
+106 O O 8.650 3.480 1.950
+107 H H 9.240 4.110 1.460
+108 H H 8.840 2.540 1.660
+109 O O 17.191 5.850 18.311
+110 H H 16.931 6.740 17.951
+111 H H 17.171 5.170 17.581
+112 O O 13.621 11.441 5.450
+113 H H 14.451 11.151 4.970
+114 H H 13.131 12.111 4.890
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diff --git a/puremd_rc_1003/data/water_80000.geo b/puremd_rc_1003/data/water_80000.geo
new file mode 100755
index 00000000..ab949568
--- /dev/null
+++ b/puremd_rc_1003/data/water_80000.geo
@@ -0,0 +1,80066 @@
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diff --git a/puremd_rc_1003/environ/water_6540.pdb b/puremd_rc_1003/environ/water_6540.pdb
deleted file mode 100644
index 660883aa..00000000
--- a/puremd_rc_1003/environ/water_6540.pdb
+++ /dev/null
@@ -1,13081 +0,0 @@
-CRYST1 40.299 40.299 40.299 90.00 90.00 90.00 0
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-ATOM 15 H REX 1 17.251 5.260 2.800 1.00 0.00 0 H
-ATOM 16 O REX 1 7.680 11.441 10.231 1.00 0.00 0 O
-ATOM 17 H REX 1 6.900 11.611 10.831 1.00 0.00 0 H
-ATOM 18 H REX 1 8.020 12.311 9.871 1.00 0.00 0 H
-ATOM 19 O REX 1 8.500 7.980 18.231 1.00 0.00 0 O
-ATOM 20 H REX 1 8.460 8.740 18.881 1.00 0.00 0 H
-ATOM 21 H REX 1 8.720 8.340 17.321 1.00 0.00 0 H
-ATOM 22 O REX 1 6.850 10.121 6.650 1.00 0.00 0 O
-ATOM 23 H REX 1 7.540 9.961 7.350 1.00 0.00 0 H
-ATOM 24 H REX 1 6.120 10.691 7.030 1.00 0.00 0 H
-ATOM 25 O REX 1 6.860 11.611 18.031 1.00 0.00 0 O
-ATOM 26 H REX 1 7.460 12.401 18.171 1.00 0.00 0 H
-ATOM 27 H REX 1 6.000 11.921 17.621 1.00 0.00 0 H
-ATOM 28 O REX 1 14.601 15.051 13.391 1.00 0.00 0 O
-ATOM 29 H REX 1 14.841 15.991 13.651 1.00 0.00 0 H
-ATOM 30 H REX 1 14.441 14.511 14.211 1.00 0.00 0 H
-ATOM 31 O REX 1 4.380 3.920 14.991 1.00 0.00 0 O
-ATOM 32 H REX 1 5.200 3.360 15.081 1.00 0.00 0 H
-ATOM 33 H REX 1 3.570 3.340 15.031 1.00 0.00 0 H
-ATOM 34 O REX 1 16.031 4.470 7.370 1.00 0.00 0 O
-ATOM 35 H REX 1 15.291 4.930 6.870 1.00 0.00 0 H
-ATOM 36 H REX 1 16.541 5.150 7.900 1.00 0.00 0 H
-ATOM 37 O REX 1 11.271 13.411 16.901 1.00 0.00 0 O
-ATOM 38 H REX 1 11.741 13.411 17.781 1.00 0.00 0 H
-ATOM 39 H REX 1 10.791 12.541 16.791 1.00 0.00 0 H
-ATOM 40 O REX 1 2.300 14.341 5.380 1.00 0.00 0 O
-ATOM 41 H REX 1 2.040 15.301 5.380 1.00 0.00 0 H
-ATOM 42 H REX 1 1.590 13.801 5.830 1.00 0.00 0 H
-ATOM 43 O REX 1 6.200 17.861 14.391 1.00 0.00 0 O
-ATOM 44 H REX 1 5.280 17.691 14.741 1.00 0.00 0 H
-ATOM 45 H REX 1 6.480 18.781 14.651 1.00 0.00 0 H
-ATOM 46 O REX 1 6.060 9.641 1.230 1.00 0.00 0 O
-ATOM 47 H REX 1 6.130 10.481 0.690 1.00 0.00 0 H
-ATOM 48 H REX 1 6.520 9.771 2.110 1.00 0.00 0 H
-ATOM 49 O REX 1 15.941 1.140 14.801 1.00 0.00 0 O
-ATOM 50 H REX 1 15.761 1.810 14.081 1.00 0.00 0 H
-ATOM 51 H REX 1 15.911 1.600 15.691 1.00 0.00 0 H
-ATOM 52 O REX 1 18.421 17.671 3.590 1.00 0.00 0 O
-ATOM 53 H REX 1 18.961 17.381 4.390 1.00 0.00 0 H
-ATOM 54 H REX 1 18.721 18.571 3.300 1.00 0.00 0 H
-ATOM 55 O REX 1 16.891 9.220 6.120 1.00 0.00 0 O
-ATOM 56 H REX 1 17.841 8.930 6.200 1.00 0.00 0 H
-ATOM 57 H REX 1 16.811 9.870 5.370 1.00 0.00 0 H
-ATOM 58 O REX 1 16.411 11.081 4.320 1.00 0.00 0 O
-ATOM 59 H REX 1 17.271 11.101 3.800 1.00 0.00 0 H
-ATOM 60 H REX 1 16.551 11.551 5.200 1.00 0.00 0 H
-ATOM 61 O REX 1 6.130 13.651 7.260 1.00 0.00 0 O
-ATOM 62 H REX 1 5.640 12.781 7.350 1.00 0.00 0 H
-ATOM 63 H REX 1 5.900 14.081 6.390 1.00 0.00 0 H
-ATOM 64 O REX 1 12.931 12.281 14.231 1.00 0.00 0 O
-ATOM 65 H REX 1 13.301 11.551 13.651 1.00 0.00 0 H
-ATOM 66 H REX 1 13.451 12.331 15.081 1.00 0.00 0 H
-ATOM 67 O REX 1 8.090 0.040 5.020 1.00 0.00 0 O
-ATOM 68 H REX 1 8.490 0.950 4.930 1.00 0.00 0 H
-ATOM 69 H REX 1 7.090 0.120 5.080 1.00 0.00 0 H
-ATOM 70 O REX 1 15.251 9.991 1.900 1.00 0.00 0 O
-ATOM 71 H REX 1 14.621 9.231 2.030 1.00 0.00 0 H
-ATOM 72 H REX 1 15.731 10.171 2.760 1.00 0.00 0 H
-ATOM 73 O REX 1 11.871 17.921 16.161 1.00 0.00 0 O
-ATOM 74 H REX 1 12.111 18.521 15.401 1.00 0.00 0 H
-ATOM 75 H REX 1 11.941 16.971 15.861 1.00 0.00 0 H
-ATOM 76 O REX 1 14.661 14.171 9.531 1.00 0.00 0 O
-ATOM 77 H REX 1 14.071 14.231 10.331 1.00 0.00 0 H
-ATOM 78 H REX 1 14.511 13.291 9.071 1.00 0.00 0 H
-ATOM 79 O REX 1 16.671 17.141 5.720 1.00 0.00 0 O
-ATOM 80 H REX 1 16.261 16.911 4.840 1.00 0.00 0 H
-ATOM 81 H REX 1 16.491 16.401 6.370 1.00 0.00 0 H
-ATOM 82 O REX 1 5.980 7.290 2.700 1.00 0.00 0 O
-ATOM 83 H REX 1 6.220 7.980 2.020 1.00 0.00 0 H
-ATOM 84 H REX 1 5.200 7.620 3.240 1.00 0.00 0 H
-ATOM 85 O REX 1 12.811 3.450 9.441 1.00 0.00 0 O
-ATOM 86 H REX 1 11.951 2.950 9.311 1.00 0.00 0 H
-ATOM 87 H REX 1 13.431 2.910 10.001 1.00 0.00 0 H
-ATOM 88 O REX 1 15.761 16.621 3.070 1.00 0.00 0 O
-ATOM 89 H REX 1 16.651 17.081 3.100 1.00 0.00 0 H
-ATOM 90 H REX 1 15.551 16.381 2.120 1.00 0.00 0 H
-ATOM 91 O REX 1 8.070 6.050 14.651 1.00 0.00 0 O
-ATOM 92 H REX 1 7.600 6.020 15.541 1.00 0.00 0 H
-ATOM 93 H REX 1 7.560 5.500 13.991 1.00 0.00 0 H
-ATOM 94 O REX 1 13.941 4.690 16.741 1.00 0.00 0 O
-ATOM 95 H REX 1 13.741 5.120 17.621 1.00 0.00 0 H
-ATOM 96 H REX 1 14.721 4.070 16.831 1.00 0.00 0 H
-ATOM 97 O REX 1 9.731 8.900 15.721 1.00 0.00 0 O
-ATOM 98 H REX 1 10.191 8.060 15.431 1.00 0.00 0 H
-ATOM 99 H REX 1 9.171 9.240 14.971 1.00 0.00 0 H
-ATOM 100 O REX 1 9.911 4.100 12.421 1.00 0.00 0 O
-ATOM 101 H REX 1 9.141 4.440 12.961 1.00 0.00 0 H
-ATOM 102 H REX 1 9.571 3.590 11.631 1.00 0.00 0 H
-ATOM 103 O REX 1 10.411 7.010 4.290 1.00 0.00 0 O
-ATOM 104 H REX 1 10.671 6.970 5.250 1.00 0.00 0 H
-ATOM 105 H REX 1 9.561 6.500 4.150 1.00 0.00 0 H
-ATOM 106 O REX 1 8.650 3.480 1.950 1.00 0.00 0 O
-ATOM 107 H REX 1 9.240 4.110 1.460 1.00 0.00 0 H
-ATOM 108 H REX 1 8.840 2.540 1.660 1.00 0.00 0 H
-ATOM 109 O REX 1 17.191 5.850 18.311 1.00 0.00 0 O
-ATOM 110 H REX 1 16.931 6.740 17.951 1.00 0.00 0 H
-ATOM 111 H REX 1 17.171 5.170 17.581 1.00 0.00 0 H
-ATOM 112 O REX 1 13.621 11.441 5.450 1.00 0.00 0 O
-ATOM 113 H REX 1 14.451 11.151 4.970 1.00 0.00 0 H
-ATOM 114 H REX 1 13.131 12.111 4.890 1.00 0.00 0 H
-ATOM 115 O REX 1 5.500 1.960 8.850 1.00 0.00 0 O
-ATOM 116 H REX 1 5.450 1.910 9.850 1.00 0.00 0 H
-ATOM 117 H REX 1 5.520 2.920 8.560 1.00 0.00 0 H
-ATOM 118 O REX 1 10.081 14.561 4.770 1.00 0.00 0 O
-ATOM 119 H REX 1 9.621 15.281 4.250 1.00 0.00 0 H
-ATOM 120 H REX 1 10.041 14.761 5.750 1.00 0.00 0 H
-ATOM 121 O REX 1 3.510 18.011 8.530 1.00 0.00 0 O
-ATOM 122 H REX 1 4.010 17.151 8.590 1.00 0.00 0 H
-ATOM 123 H REX 1 4.160 18.781 8.500 1.00 0.00 0 H
-ATOM 124 O REX 1 17.951 10.661 8.730 1.00 0.00 0 O
-ATOM 125 H REX 1 17.331 10.511 7.970 1.00 0.00 0 H
-ATOM 126 H REX 1 17.431 10.771 9.580 1.00 0.00 0 H
-ATOM 127 O REX 1 12.271 15.501 15.061 1.00 0.00 0 O
-ATOM 128 H REX 1 12.331 14.731 15.701 1.00 0.00 0 H
-ATOM 129 H REX 1 11.751 15.241 14.261 1.00 0.00 0 H
-ATOM 130 O REX 1 3.210 9.431 2.420 1.00 0.00 0 O
-ATOM 131 H REX 1 4.030 9.821 2.000 1.00 0.00 0 H
-ATOM 132 H REX 1 2.940 8.611 1.930 1.00 0.00 0 H
-ATOM 133 O REX 1 14.581 7.350 7.280 1.00 0.00 0 O
-ATOM 134 H REX 1 14.531 6.700 8.030 1.00 0.00 0 H
-ATOM 135 H REX 1 15.381 7.940 7.410 1.00 0.00 0 H
-ATOM 136 O REX 1 4.610 12.661 17.271 1.00 0.00 0 O
-ATOM 137 H REX 1 4.110 12.671 16.411 1.00 0.00 0 H
-ATOM 138 H REX 1 3.980 12.481 18.031 1.00 0.00 0 H
-ATOM 139 O REX 1 11.111 17.761 2.370 1.00 0.00 0 O
-ATOM 140 H REX 1 10.511 17.141 2.870 1.00 0.00 0 H
-ATOM 141 H REX 1 11.421 17.321 1.520 1.00 0.00 0 H
-ATOM 142 O REX 1 16.321 13.771 0.810 1.00 0.00 0 O
-ATOM 143 H REX 1 16.001 14.711 0.710 1.00 0.00 0 H
-ATOM 144 H REX 1 15.561 13.141 0.690 1.00 0.00 0 H
-ATOM 145 O REX 1 4.640 17.431 3.230 1.00 0.00 0 O
-ATOM 146 H REX 1 4.970 17.821 4.090 1.00 0.00 0 H
-ATOM 147 H REX 1 5.400 17.361 2.580 1.00 0.00 0 H
-ATOM 148 O REX 1 14.001 1.070 4.260 1.00 0.00 0 O
-ATOM 149 H REX 1 13.761 0.700 3.360 1.00 0.00 0 H
-ATOM 150 H REX 1 14.991 1.230 4.300 1.00 0.00 0 H
-ATOM 151 O REX 1 2.490 17.851 12.411 1.00 0.00 0 O
-ATOM 152 H REX 1 3.060 17.201 12.911 1.00 0.00 0 H
-ATOM 153 H REX 1 2.330 17.521 11.481 1.00 0.00 0 H
-ATOM 154 O REX 1 9.401 16.981 9.040 1.00 0.00 0 O
-ATOM 155 H REX 1 10.201 16.411 9.250 1.00 0.00 0 H
-ATOM 156 H REX 1 8.911 16.581 8.270 1.00 0.00 0 H
-ATOM 157 O REX 1 3.820 7.000 4.800 1.00 0.00 0 O
-ATOM 158 H REX 1 4.270 6.100 4.770 1.00 0.00 0 H
-ATOM 159 H REX 1 2.880 6.890 5.130 1.00 0.00 0 H
-ATOM 160 O REX 1 15.471 2.220 17.291 1.00 0.00 0 O
-ATOM 161 H REX 1 15.421 2.590 18.211 1.00 0.00 0 H
-ATOM 162 H REX 1 14.751 1.530 17.171 1.00 0.00 0 H
-ATOM 163 O REX 1 6.140 1.220 1.170 1.00 0.00 0 O
-ATOM 164 H REX 1 7.120 1.000 1.240 1.00 0.00 0 H
-ATOM 165 H REX 1 5.830 1.050 0.240 1.00 0.00 0 H
-ATOM 166 O REX 1 7.810 2.640 17.491 1.00 0.00 0 O
-ATOM 167 H REX 1 8.480 2.030 17.921 1.00 0.00 0 H
-ATOM 168 H REX 1 7.080 2.830 18.141 1.00 0.00 0 H
-ATOM 169 O REX 1 8.880 15.141 11.951 1.00 0.00 0 O
-ATOM 170 H REX 1 8.650 14.891 11.011 1.00 0.00 0 H
-ATOM 171 H REX 1 9.490 14.451 12.341 1.00 0.00 0 H
-ATOM 172 O REX 1 13.511 5.900 14.331 1.00 0.00 0 O
-ATOM 173 H REX 1 13.791 5.470 15.181 1.00 0.00 0 H
-ATOM 174 H REX 1 13.761 6.860 14.341 1.00 0.00 0 H
-ATOM 175 O REX 1 8.030 14.021 9.240 1.00 0.00 0 O
-ATOM 176 H REX 1 8.930 14.161 8.820 1.00 0.00 0 H
-ATOM 177 H REX 1 7.320 14.041 8.530 1.00 0.00 0 H
-ATOM 178 O REX 1 9.220 5.030 8.990 1.00 0.00 0 O
-ATOM 179 H REX 1 8.970 4.940 8.030 1.00 0.00 0 H
-ATOM 180 H REX 1 9.700 4.210 9.300 1.00 0.00 0 H
-ATOM 181 O REX 1 5.390 0.640 5.120 1.00 0.00 0 O
-ATOM 182 H REX 1 4.580 0.650 5.700 1.00 0.00 0 H
-ATOM 183 H REX 1 5.420 1.470 4.570 1.00 0.00 0 H
-ATOM 184 O REX 1 14.341 11.881 0.410 1.00 0.00 0 O
-ATOM 185 H REX 1 14.661 11.121 0.980 1.00 0.00 0 H
-ATOM 186 H REX 1 13.421 12.151 0.710 1.00 0.00 0 H
-ATOM 187 O REX 1 9.351 2.360 4.800 1.00 0.00 0 O
-ATOM 188 H REX 1 8.871 2.770 4.020 1.00 0.00 0 H
-ATOM 189 H REX 1 10.341 2.340 4.610 1.00 0.00 0 H
-ATOM 190 O REX 1 10.761 6.830 14.641 1.00 0.00 0 O
-ATOM 191 H REX 1 9.961 6.220 14.671 1.00 0.00 0 H
-ATOM 192 H REX 1 11.571 6.300 14.401 1.00 0.00 0 H
-ATOM 193 O REX 1 12.271 15.701 7.930 1.00 0.00 0 O
-ATOM 194 H REX 1 12.481 16.441 7.280 1.00 0.00 0 H
-ATOM 195 H REX 1 12.951 15.701 8.660 1.00 0.00 0 H
-ATOM 196 O REX 1 4.590 11.521 7.410 1.00 0.00 0 O
-ATOM 197 H REX 1 3.880 11.251 8.060 1.00 0.00 0 H
-ATOM 198 H REX 1 4.330 11.241 6.480 1.00 0.00 0 H
-ATOM 199 O REX 1 12.711 17.971 5.910 1.00 0.00 0 O
-ATOM 200 H REX 1 13.151 18.611 5.270 1.00 0.00 0 H
-ATOM 201 H REX 1 12.211 18.491 6.610 1.00 0.00 0 H
-ATOM 202 O REX 1 10.321 5.490 0.160 1.00 0.00 0 O
-ATOM 203 H REX 1 9.911 6.310 39.770 1.00 0.00 0 H
-ATOM 204 H REX 1 10.961 5.750 0.890 1.00 0.00 0 H
-ATOM 205 O REX 1 5.610 2.220 11.471 1.00 0.00 0 O
-ATOM 206 H REX 1 5.990 1.380 11.841 1.00 0.00 0 H
-ATOM 207 H REX 1 4.730 2.410 11.911 1.00 0.00 0 H
-ATOM 208 O REX 1 8.660 4.540 6.420 1.00 0.00 0 O
-ATOM 209 H REX 1 8.340 5.260 5.800 1.00 0.00 0 H
-ATOM 210 H REX 1 8.900 3.730 5.890 1.00 0.00 0 H
-ATOM 211 O REX 1 10.171 0.390 7.530 1.00 0.00 0 O
-ATOM 212 H REX 1 9.451 0.440 6.840 1.00 0.00 0 H
-ATOM 213 H REX 1 9.931 39.700 8.220 1.00 0.00 0 H
-ATOM 214 O REX 1 14.291 11.731 8.670 1.00 0.00 0 O
-ATOM 215 H REX 1 13.741 10.891 8.600 1.00 0.00 0 H
-ATOM 216 H REX 1 14.551 12.021 7.750 1.00 0.00 0 H
-ATOM 217 O REX 1 14.661 5.900 9.921 1.00 0.00 0 O
-ATOM 218 H REX 1 14.361 4.950 9.991 1.00 0.00 0 H
-ATOM 219 H REX 1 15.391 6.060 10.581 1.00 0.00 0 H
-ATOM 220 O REX 1 18.571 8.330 3.770 1.00 0.00 0 O
-ATOM 221 H REX 1 18.991 7.690 4.410 1.00 0.00 0 H
-ATOM 222 H REX 1 18.191 7.820 2.990 1.00 0.00 0 H
-ATOM 223 O REX 1 4.880 13.851 1.740 1.00 0.00 0 O
-ATOM 224 H REX 1 4.010 13.701 2.210 1.00 0.00 0 H
-ATOM 225 H REX 1 4.710 14.111 0.790 1.00 0.00 0 H
-ATOM 226 O REX 1 16.641 12.801 6.570 1.00 0.00 0 O
-ATOM 227 H REX 1 17.631 12.881 6.710 1.00 0.00 0 H
-ATOM 228 H REX 1 16.191 13.641 6.880 1.00 0.00 0 H
-ATOM 229 O REX 1 13.901 5.750 0.780 1.00 0.00 0 O
-ATOM 230 H REX 1 13.361 5.540 1.590 1.00 0.00 0 H
-ATOM 231 H REX 1 14.811 5.340 0.870 1.00 0.00 0 H
-ATOM 232 O REX 1 5.270 2.560 3.280 1.00 0.00 0 O
-ATOM 233 H REX 1 5.540 1.970 2.530 1.00 0.00 0 H
-ATOM 234 H REX 1 5.270 3.510 2.970 1.00 0.00 0 H
-ATOM 235 O REX 1 17.541 12.231 15.881 1.00 0.00 0 O
-ATOM 236 H REX 1 18.451 11.841 15.751 1.00 0.00 0 H
-ATOM 237 H REX 1 17.621 13.191 16.121 1.00 0.00 0 H
-ATOM 238 O REX 1 10.641 13.471 13.401 1.00 0.00 0 O
-ATOM 239 H REX 1 9.841 13.241 13.951 1.00 0.00 0 H
-ATOM 240 H REX 1 11.471 13.211 13.891 1.00 0.00 0 H
-ATOM 241 O REX 1 15.921 16.291 16.251 1.00 0.00 0 O
-ATOM 242 H REX 1 16.191 16.631 15.351 1.00 0.00 0 H
-ATOM 243 H REX 1 16.711 15.911 16.711 1.00 0.00 0 H
-ATOM 244 O REX 1 11.111 11.951 11.001 1.00 0.00 0 O
-ATOM 245 H REX 1 10.711 12.391 11.811 1.00 0.00 0 H
-ATOM 246 H REX 1 10.701 12.321 10.171 1.00 0.00 0 H
-ATOM 247 O REX 1 16.381 10.991 10.791 1.00 0.00 0 O
-ATOM 248 H REX 1 16.431 11.801 11.381 1.00 0.00 0 H
-ATOM 249 H REX 1 15.521 11.011 10.281 1.00 0.00 0 H
-ATOM 250 O REX 1 9.150 0.890 14.021 1.00 0.00 0 O
-ATOM 251 H REX 1 9.400 0.690 13.071 1.00 0.00 0 H
-ATOM 252 H REX 1 9.870 1.450 14.441 1.00 0.00 0 H
-ATOM 253 O REX 1 9.801 11.161 17.191 1.00 0.00 0 O
-ATOM 254 H REX 1 8.811 11.221 17.291 1.00 0.00 0 H
-ATOM 255 H REX 1 10.031 10.361 16.631 1.00 0.00 0 H
-ATOM 256 O REX 1 7.050 10.501 3.680 1.00 0.00 0 O
-ATOM 257 H REX 1 6.910 10.571 4.670 1.00 0.00 0 H
-ATOM 258 H REX 1 7.890 9.991 3.500 1.00 0.00 0 H
-ATOM 259 O REX 1 4.100 8.130 12.511 1.00 0.00 0 O
-ATOM 260 H REX 1 4.960 8.250 13.011 1.00 0.00 0 H
-ATOM 261 H REX 1 3.680 7.260 12.781 1.00 0.00 0 H
-ATOM 262 O REX 1 12.741 3.860 12.621 1.00 0.00 0 O
-ATOM 263 H REX 1 12.951 4.600 13.261 1.00 0.00 0 H
-ATOM 264 H REX 1 11.851 4.030 12.191 1.00 0.00 0 H
-ATOM 265 O REX 1 3.670 11.001 5.010 1.00 0.00 0 O
-ATOM 266 H REX 1 3.600 11.831 4.450 1.00 0.00 0 H
-ATOM 267 H REX 1 3.710 10.201 4.410 1.00 0.00 0 H
-ATOM 268 O REX 1 5.660 5.370 8.650 1.00 0.00 0 O
-ATOM 269 H REX 1 5.780 6.030 7.910 1.00 0.00 0 H
-ATOM 270 H REX 1 6.120 5.710 9.480 1.00 0.00 0 H
-ATOM 271 O REX 1 12.521 13.481 3.880 1.00 0.00 0 O
-ATOM 272 H REX 1 13.021 14.251 4.280 1.00 0.00 0 H
-ATOM 273 H REX 1 11.571 13.501 4.200 1.00 0.00 0 H
-ATOM 274 O REX 1 12.721 14.451 11.421 1.00 0.00 0 O
-ATOM 275 H REX 1 13.191 14.581 12.291 1.00 0.00 0 H
-ATOM 276 H REX 1 12.061 13.711 11.511 1.00 0.00 0 H
-ATOM 277 O REX 1 15.821 6.390 4.720 1.00 0.00 0 O
-ATOM 278 H REX 1 15.511 7.000 5.450 1.00 0.00 0 H
-ATOM 279 H REX 1 16.321 6.910 4.030 1.00 0.00 0 H
-ATOM 280 O REX 1 3.540 15.101 13.291 1.00 0.00 0 O
-ATOM 281 H REX 1 3.330 14.661 12.421 1.00 0.00 0 H
-ATOM 282 H REX 1 4.510 15.361 13.321 1.00 0.00 0 H
-ATOM 283 O REX 1 4.020 7.510 15.981 1.00 0.00 0 O
-ATOM 284 H REX 1 4.700 8.060 15.511 1.00 0.00 0 H
-ATOM 285 H REX 1 4.420 6.630 16.251 1.00 0.00 0 H
-ATOM 286 O REX 1 15.871 7.790 16.701 1.00 0.00 0 O
-ATOM 287 H REX 1 14.951 8.170 16.651 1.00 0.00 0 H
-ATOM 288 H REX 1 16.471 8.260 16.051 1.00 0.00 0 H
-ATOM 289 O REX 1 10.131 1.050 17.701 1.00 0.00 0 O
-ATOM 290 H REX 1 10.191 1.900 17.181 1.00 0.00 0 H
-ATOM 291 H REX 1 10.451 0.290 17.131 1.00 0.00 0 H
-ATOM 292 O REX 1 5.040 0.500 17.401 1.00 0.00 0 O
-ATOM 293 H REX 1 4.620 39.930 16.701 1.00 0.00 0 H
-ATOM 294 H REX 1 4.380 1.190 17.721 1.00 0.00 0 H
-ATOM 295 O REX 1 5.730 8.700 10.291 1.00 0.00 0 O
-ATOM 296 H REX 1 6.170 9.590 10.201 1.00 0.00 0 H
-ATOM 297 H REX 1 5.100 8.700 11.061 1.00 0.00 0 H
-ATOM 298 O REX 1 13.601 8.620 10.451 1.00 0.00 0 O
-ATOM 299 H REX 1 12.851 8.620 9.791 1.00 0.00 0 H
-ATOM 300 H REX 1 13.971 7.700 10.541 1.00 0.00 0 H
-ATOM 301 O REX 1 12.091 5.250 2.750 1.00 0.00 0 O
-ATOM 302 H REX 1 12.221 4.410 3.290 1.00 0.00 0 H
-ATOM 303 H REX 1 11.801 5.990 3.350 1.00 0.00 0 H
-ATOM 304 O REX 1 3.070 2.130 12.311 1.00 0.00 0 O
-ATOM 305 H REX 1 2.840 2.500 13.211 1.00 0.00 0 H
-ATOM 306 H REX 1 2.770 1.180 12.251 1.00 0.00 0 H
-ATOM 307 O REX 1 7.320 6.340 10.641 1.00 0.00 0 O
-ATOM 308 H REX 1 7.910 6.080 9.881 1.00 0.00 0 H
-ATOM 309 H REX 1 7.040 7.300 10.531 1.00 0.00 0 H
-ATOM 310 O REX 1 17.281 9.351 18.541 1.00 0.00 0 O
-ATOM 311 H REX 1 16.821 9.281 17.651 1.00 0.00 0 H
-ATOM 312 H REX 1 16.661 9.791 19.201 1.00 0.00 0 H
-ATOM 313 O REX 1 16.221 3.670 3.740 1.00 0.00 0 O
-ATOM 314 H REX 1 16.241 2.910 4.380 1.00 0.00 0 H
-ATOM 315 H REX 1 15.741 4.440 4.140 1.00 0.00 0 H
-ATOM 316 O REX 1 10.231 7.660 9.661 1.00 0.00 0 O
-ATOM 317 H REX 1 10.381 7.870 10.621 1.00 0.00 0 H
-ATOM 318 H REX 1 9.931 6.710 9.571 1.00 0.00 0 H
-ATOM 319 O REX 1 9.801 15.731 17.001 1.00 0.00 0 O
-ATOM 320 H REX 1 9.601 16.171 16.121 1.00 0.00 0 H
-ATOM 321 H REX 1 10.191 14.821 16.841 1.00 0.00 0 H
-ATOM 322 O REX 1 18.591 15.181 16.051 1.00 0.00 0 O
-ATOM 323 H REX 1 18.731 15.451 15.101 1.00 0.00 0 H
-ATOM 324 H REX 1 19.421 15.401 16.581 1.00 0.00 0 H
-ATOM 325 O REX 1 3.500 8.980 18.041 1.00 0.00 0 O
-ATOM 326 H REX 1 4.260 9.420 18.521 1.00 0.00 0 H
-ATOM 327 H REX 1 3.850 8.510 17.221 1.00 0.00 0 H
-ATOM 328 O REX 1 15.401 2.740 1.250 1.00 0.00 0 O
-ATOM 329 H REX 1 14.791 1.990 1.480 1.00 0.00 0 H
-ATOM 330 H REX 1 15.621 3.260 2.080 1.00 0.00 0 H
-ATOM 331 O REX 1 13.031 8.380 0.420 1.00 0.00 0 O
-ATOM 332 H REX 1 13.371 7.450 0.570 1.00 0.00 0 H
-ATOM 333 H REX 1 13.211 8.650 39.470 1.00 0.00 0 H
-ATOM 334 O REX 1 10.681 13.331 8.490 1.00 0.00 0 O
-ATOM 335 H REX 1 10.751 12.491 7.940 1.00 0.00 0 H
-ATOM 336 H REX 1 11.301 14.021 8.130 1.00 0.00 0 H
-ATOM 337 O REX 1 3.190 8.100 9.491 1.00 0.00 0 O
-ATOM 338 H REX 1 4.120 8.460 9.541 1.00 0.00 0 H
-ATOM 339 H REX 1 3.130 7.250 10.011 1.00 0.00 0 H
-ATOM 340 O REX 1 3.390 5.090 10.061 1.00 0.00 0 O
-ATOM 341 H REX 1 2.870 4.260 9.891 1.00 0.00 0 H
-ATOM 342 H REX 1 4.160 5.140 9.421 1.00 0.00 0 H
-ATOM 343 O REX 1 5.110 4.150 18.081 1.00 0.00 0 O
-ATOM 344 H REX 1 4.930 4.600 18.961 1.00 0.00 0 H
-ATOM 345 H REX 1 5.530 4.800 17.451 1.00 0.00 0 H
-ATOM 346 O REX 1 11.381 3.800 16.781 1.00 0.00 0 O
-ATOM 347 H REX 1 10.931 4.430 17.421 1.00 0.00 0 H
-ATOM 348 H REX 1 12.311 4.110 16.611 1.00 0.00 0 H
-ATOM 349 O REX 1 11.601 2.070 14.771 1.00 0.00 0 O
-ATOM 350 H REX 1 11.601 2.710 15.541 1.00 0.00 0 H
-ATOM 351 H REX 1 11.881 2.550 13.941 1.00 0.00 0 H
-ATOM 352 O REX 1 5.040 15.681 9.100 1.00 0.00 0 O
-ATOM 353 H REX 1 5.700 16.421 9.190 1.00 0.00 0 H
-ATOM 354 H REX 1 5.480 14.891 8.680 1.00 0.00 0 H
-ATOM 355 O REX 1 10.021 7.960 12.381 1.00 0.00 0 O
-ATOM 356 H REX 1 10.431 7.640 13.241 1.00 0.00 0 H
-ATOM 357 H REX 1 9.061 7.690 12.351 1.00 0.00 0 H
-ATOM 358 O REX 1 13.691 9.501 16.601 1.00 0.00 0 O
-ATOM 359 H REX 1 14.081 10.391 16.801 1.00 0.00 0 H
-ATOM 360 H REX 1 13.791 9.301 15.631 1.00 0.00 0 H
-ATOM 361 O REX 1 8.150 5.720 3.250 1.00 0.00 0 O
-ATOM 362 H REX 1 8.220 4.830 2.790 1.00 0.00 0 H
-ATOM 363 H REX 1 7.210 6.060 3.170 1.00 0.00 0 H
-ATOM 364 O REX 1 16.571 6.040 12.061 1.00 0.00 0 O
-ATOM 365 H REX 1 16.191 5.350 12.681 1.00 0.00 0 H
-ATOM 366 H REX 1 17.391 5.680 11.621 1.00 0.00 0 H
-ATOM 367 O REX 1 2.520 15.641 17.441 1.00 0.00 0 O
-ATOM 368 H REX 1 2.220 16.211 18.201 1.00 0.00 0 H
-ATOM 369 H REX 1 2.450 14.671 17.701 1.00 0.00 0 H
-ATOM 370 O REX 1 6.710 4.640 12.691 1.00 0.00 0 O
-ATOM 371 H REX 1 6.370 3.750 12.391 1.00 0.00 0 H
-ATOM 372 H REX 1 6.970 5.180 11.891 1.00 0.00 0 H
-ATOM 373 O REX 1 9.300 16.781 14.651 1.00 0.00 0 O
-ATOM 374 H REX 1 9.060 16.601 13.701 1.00 0.00 0 H
-ATOM 375 H REX 1 9.600 17.721 14.751 1.00 0.00 0 H
-ATOM 376 O REX 1 4.730 5.000 1.910 1.00 0.00 0 O
-ATOM 377 H REX 1 5.340 5.800 1.950 1.00 0.00 0 H
-ATOM 378 H REX 1 3.780 5.310 1.980 1.00 0.00 0 H
-ATOM 379 O REX 1 13.471 10.591 12.341 1.00 0.00 0 O
-ATOM 380 H REX 1 13.711 9.961 11.601 1.00 0.00 0 H
-ATOM 381 H REX 1 12.571 10.991 12.161 1.00 0.00 0 H
-ATOM 382 O REX 1 13.021 8.550 3.090 1.00 0.00 0 O
-ATOM 383 H REX 1 12.161 8.240 3.510 1.00 0.00 0 H
-ATOM 384 H REX 1 12.981 8.410 2.100 1.00 0.00 0 H
-ATOM 385 O REX 1 17.591 17.471 11.541 1.00 0.00 0 O
-ATOM 386 H REX 1 18.201 17.771 10.811 1.00 0.00 0 H
-ATOM 387 H REX 1 17.211 16.581 11.321 1.00 0.00 0 H
-ATOM 388 O REX 1 12.521 17.311 11.281 1.00 0.00 0 O
-ATOM 389 H REX 1 13.361 17.361 10.741 1.00 0.00 0 H
-ATOM 390 H REX 1 12.291 16.351 11.461 1.00 0.00 0 H
-ATOM 391 O REX 1 6.880 16.621 17.161 1.00 0.00 0 O
-ATOM 392 H REX 1 6.320 17.431 17.251 1.00 0.00 0 H
-ATOM 393 H REX 1 7.400 16.661 16.301 1.00 0.00 0 H
-ATOM 394 O REX 1 9.030 0.860 1.330 1.00 0.00 0 O
-ATOM 395 H REX 1 9.540 0.870 0.470 1.00 0.00 0 H
-ATOM 396 H REX 1 9.590 0.440 2.040 1.00 0.00 0 H
-ATOM 397 O REX 1 13.881 15.731 4.770 1.00 0.00 0 O
-ATOM 398 H REX 1 14.551 15.851 4.030 1.00 0.00 0 H
-ATOM 399 H REX 1 13.481 16.621 5.000 1.00 0.00 0 H
-ATOM 400 O REX 1 12.801 9.270 6.720 1.00 0.00 0 O
-ATOM 401 H REX 1 13.401 8.460 6.740 1.00 0.00 0 H
-ATOM 402 H REX 1 13.201 9.960 6.120 1.00 0.00 0 H
-ATOM 403 O REX 1 8.300 12.731 14.221 1.00 0.00 0 O
-ATOM 404 H REX 1 8.250 13.061 15.171 1.00 0.00 0 H
-ATOM 405 H REX 1 7.440 12.921 13.761 1.00 0.00 0 H
-ATOM 406 O REX 1 6.720 16.161 1.540 1.00 0.00 0 O
-ATOM 407 H REX 1 6.810 16.261 0.550 1.00 0.00 0 H
-ATOM 408 H REX 1 6.320 15.271 1.750 1.00 0.00 0 H
-ATOM 409 O REX 1 16.501 17.201 13.941 1.00 0.00 0 O
-ATOM 410 H REX 1 17.031 17.301 13.101 1.00 0.00 0 H
-ATOM 411 H REX 1 16.231 18.101 14.281 1.00 0.00 0 H
-ATOM 412 O REX 1 18.411 1.750 9.631 1.00 0.00 0 O
-ATOM 413 H REX 1 18.801 0.900 9.271 1.00 0.00 0 H
-ATOM 414 H REX 1 17.431 1.770 9.441 1.00 0.00 0 H
-ATOM 415 O REX 1 11.941 16.121 0.310 1.00 0.00 0 O
-ATOM 416 H REX 1 12.001 15.191 0.680 1.00 0.00 0 H
-ATOM 417 H REX 1 11.351 16.121 39.510 1.00 0.00 0 H
-ATOM 418 O REX 1 8.220 10.021 13.721 1.00 0.00 0 O
-ATOM 419 H REX 1 8.620 10.011 12.801 1.00 0.00 0 H
-ATOM 420 H REX 1 8.320 10.941 14.121 1.00 0.00 0 H
-ATOM 421 O REX 1 9.160 9.100 2.910 1.00 0.00 0 O
-ATOM 422 H REX 1 9.790 9.480 2.230 1.00 0.00 0 H
-ATOM 423 H REX 1 9.560 8.270 3.300 1.00 0.00 0 H
-ATOM 424 O REX 1 15.041 16.071 0.440 1.00 0.00 0 O
-ATOM 425 H REX 1 14.121 16.441 0.510 1.00 0.00 0 H
-ATOM 426 H REX 1 15.421 16.271 39.540 1.00 0.00 0 H
-ATOM 427 O REX 1 3.720 12.881 14.901 1.00 0.00 0 O
-ATOM 428 H REX 1 3.590 13.811 14.561 1.00 0.00 0 H
-ATOM 429 H REX 1 2.880 12.361 14.771 1.00 0.00 0 H
-ATOM 430 O REX 1 16.141 12.921 12.891 1.00 0.00 0 O
-ATOM 431 H REX 1 16.741 12.951 13.691 1.00 0.00 0 H
-ATOM 432 H REX 1 15.391 13.561 13.021 1.00 0.00 0 H
-ATOM 433 O REX 1 10.391 10.981 6.960 1.00 0.00 0 O
-ATOM 434 H REX 1 9.691 10.511 7.500 1.00 0.00 0 H
-ATOM 435 H REX 1 10.981 10.301 6.530 1.00 0.00 0 H
-ATOM 436 O REX 1 10.141 2.360 9.711 1.00 0.00 0 O
-ATOM 437 H REX 1 10.061 2.000 8.781 1.00 0.00 0 H
-ATOM 438 H REX 1 10.121 1.600 10.361 1.00 0.00 0 H
-ATOM 439 O REX 1 5.900 14.871 4.910 1.00 0.00 0 O
-ATOM 440 H REX 1 6.320 14.291 4.210 1.00 0.00 0 H
-ATOM 441 H REX 1 5.460 15.661 4.470 1.00 0.00 0 H
-ATOM 442 O REX 1 17.091 3.850 13.811 1.00 0.00 0 O
-ATOM 443 H REX 1 17.821 4.540 13.851 1.00 0.00 0 H
-ATOM 444 H REX 1 17.371 3.100 13.221 1.00 0.00 0 H
-ATOM 445 O REX 1 6.720 2.030 14.891 1.00 0.00 0 O
-ATOM 446 H REX 1 7.620 1.870 14.491 1.00 0.00 0 H
-ATOM 447 H REX 1 6.800 2.080 15.881 1.00 0.00 0 H
-ATOM 448 O REX 1 14.401 8.560 13.981 1.00 0.00 0 O
-ATOM 449 H REX 1 13.831 9.080 13.351 1.00 0.00 0 H
-ATOM 450 H REX 1 15.361 8.680 13.741 1.00 0.00 0 H
-ATOM 451 O REX 1 11.831 13.351 1.190 1.00 0.00 0 O
-ATOM 452 H REX 1 10.841 13.241 1.210 1.00 0.00 0 H
-ATOM 453 H REX 1 12.171 13.501 2.120 1.00 0.00 0 H
-ATOM 454 O REX 1 6.130 8.420 14.311 1.00 0.00 0 O
-ATOM 455 H REX 1 6.690 9.230 14.141 1.00 0.00 0 H
-ATOM 456 H REX 1 6.720 7.620 14.341 1.00 0.00 0 H
-ATOM 457 O REX 1 14.931 17.671 9.591 1.00 0.00 0 O
-ATOM 458 H REX 1 15.261 18.311 8.901 1.00 0.00 0 H
-ATOM 459 H REX 1 15.591 17.611 10.341 1.00 0.00 0 H
-ATOM 460 O REX 1 7.160 5.650 17.081 1.00 0.00 0 O
-ATOM 461 H REX 1 7.350 6.300 17.821 1.00 0.00 0 H
-ATOM 462 H REX 1 7.760 4.850 17.171 1.00 0.00 0 H
-ATOM 463 O REX 1 14.501 12.201 16.331 1.00 0.00 0 O
-ATOM 464 H REX 1 14.411 12.101 17.321 1.00 0.00 0 H
-ATOM 465 H REX 1 15.461 12.131 16.071 1.00 0.00 0 H
-ATOM 466 O REX 1 3.900 17.411 15.601 1.00 0.00 0 O
-ATOM 467 H REX 1 2.990 17.821 15.581 1.00 0.00 0 H
-ATOM 468 H REX 1 3.830 16.471 15.921 1.00 0.00 0 H
-ATOM 469 O REX 1 16.741 8.830 12.541 1.00 0.00 0 O
-ATOM 470 H REX 1 16.471 7.940 12.171 1.00 0.00 0 H
-ATOM 471 H REX 1 16.751 9.510 11.811 1.00 0.00 0 H
-ATOM 472 O REX 1 12.251 3.250 4.490 1.00 0.00 0 O
-ATOM 473 H REX 1 12.901 2.510 4.380 1.00 0.00 0 H
-ATOM 474 H REX 1 12.451 3.750 5.330 1.00 0.00 0 H
-ATOM 475 O REX 1 5.940 7.450 6.520 1.00 0.00 0 O
-ATOM 476 H REX 1 6.440 8.300 6.330 1.00 0.00 0 H
-ATOM 477 H REX 1 5.060 7.470 6.040 1.00 0.00 0 H
-ATOM 478 O REX 1 17.771 3.420 16.421 1.00 0.00 0 O
-ATOM 479 H REX 1 17.601 3.730 15.481 1.00 0.00 0 H
-ATOM 480 H REX 1 16.931 3.050 16.801 1.00 0.00 0 H
-ATOM 481 O REX 1 17.301 9.341 15.171 1.00 0.00 0 O
-ATOM 482 H REX 1 17.681 10.251 15.321 1.00 0.00 0 H
-ATOM 483 H REX 1 17.221 9.171 14.181 1.00 0.00 0 H
-ATOM 484 O REX 1 8.590 13.741 0.160 1.00 0.00 0 O
-ATOM 485 H REX 1 8.130 13.891 1.040 1.00 0.00 0 H
-ATOM 486 H REX 1 9.030 14.591 39.860 1.00 0.00 0 H
-ATOM 487 O REX 1 6.610 17.901 9.531 1.00 0.00 0 O
-ATOM 488 H REX 1 6.150 18.781 9.401 1.00 0.00 0 H
-ATOM 489 H REX 1 7.600 18.021 9.461 1.00 0.00 0 H
-ATOM 490 O REX 1 14.081 18.511 17.201 1.00 0.00 0 O
-ATOM 491 H REX 1 13.121 18.401 16.931 1.00 0.00 0 H
-ATOM 492 H REX 1 14.641 17.841 16.721 1.00 0.00 0 H
-ATOM 493 O REX 1 8.590 9.561 8.610 1.00 0.00 0 O
-ATOM 494 H REX 1 9.130 8.871 9.090 1.00 0.00 0 H
-ATOM 495 H REX 1 8.270 10.251 9.270 1.00 0.00 0 H
-ATOM 496 O REX 1 10.831 9.841 0.870 1.00 0.00 0 O
-ATOM 497 H REX 1 10.601 10.371 0.050 1.00 0.00 0 H
-ATOM 498 H REX 1 11.641 9.281 0.680 1.00 0.00 0 H
-ATOM 499 O REX 1 18.611 15.691 8.510 1.00 0.00 0 O
-ATOM 500 H REX 1 17.901 15.571 7.810 1.00 0.00 0 H
-ATOM 501 H REX 1 18.621 14.901 9.110 1.00 0.00 0 H
-ATOM 502 O REX 1 6.720 13.911 16.241 1.00 0.00 0 O
-ATOM 503 H REX 1 5.940 13.411 16.621 1.00 0.00 0 H
-ATOM 504 H REX 1 6.690 14.861 16.551 1.00 0.00 0 H
-ATOM 505 O REX 1 18.241 1.920 12.271 1.00 0.00 0 O
-ATOM 506 H REX 1 18.201 1.020 12.711 1.00 0.00 0 H
-ATOM 507 H REX 1 18.271 1.810 11.281 1.00 0.00 0 H
-ATOM 508 O REX 1 4.280 4.240 5.200 1.00 0.00 0 O
-ATOM 509 H REX 1 4.580 3.520 4.580 1.00 0.00 0 H
-ATOM 510 H REX 1 3.890 3.840 6.030 1.00 0.00 0 H
-ATOM 511 O REX 1 17.051 14.871 11.041 1.00 0.00 0 O
-ATOM 512 H REX 1 16.121 14.621 10.771 1.00 0.00 0 H
-ATOM 513 H REX 1 17.311 14.371 11.861 1.00 0.00 0 H
-ATOM 514 O REX 1 3.170 5.470 12.801 1.00 0.00 0 O
-ATOM 515 H REX 1 3.550 4.880 13.521 1.00 0.00 0 H
-ATOM 516 H REX 1 3.570 5.210 11.921 1.00 0.00 0 H
-ATOM 517 O REX 1 8.120 15.861 6.870 1.00 0.00 0 O
-ATOM 518 H REX 1 8.440 15.961 5.930 1.00 0.00 0 H
-ATOM 519 H REX 1 7.330 15.241 6.890 1.00 0.00 0 H
-ATOM 520 O REX 1 14.241 2.140 11.121 1.00 0.00 0 O
-ATOM 521 H REX 1 14.761 1.490 11.671 1.00 0.00 0 H
-ATOM 522 H REX 1 13.751 2.770 11.731 1.00 0.00 0 H
-ATOM 523 O REX 1 10.011 0.340 11.541 1.00 0.00 0 O
-ATOM 524 H REX 1 9.381 39.620 11.231 1.00 0.00 0 H
-ATOM 525 H REX 1 10.941 39.980 11.541 1.00 0.00 0 H
-ATOM 526 O REX 1 7.700 13.301 3.010 1.00 0.00 0 O
-ATOM 527 H REX 1 7.240 12.431 3.180 1.00 0.00 0 H
-ATOM 528 H REX 1 8.610 13.271 3.420 1.00 0.00 0 H
-ATOM 529 O REX 1 6.180 15.671 12.841 1.00 0.00 0 O
-ATOM 530 H REX 1 6.130 16.491 13.411 1.00 0.00 0 H
-ATOM 531 H REX 1 7.070 15.641 12.391 1.00 0.00 0 H
-ATOM 532 O REX 1 13.521 0.520 1.680 1.00 0.00 0 O
-ATOM 533 H REX 1 13.871 0.110 0.840 1.00 0.00 0 H
-ATOM 534 H REX 1 12.621 0.140 1.880 1.00 0.00 0 H
-ATOM 535 O REX 1 13.001 4.530 6.910 1.00 0.00 0 O
-ATOM 536 H REX 1 12.411 5.330 6.950 1.00 0.00 0 H
-ATOM 537 H REX 1 13.151 4.180 7.840 1.00 0.00 0 H
-ATOM 538 O REX 1 15.931 2.210 8.820 1.00 0.00 0 O
-ATOM 539 H REX 1 15.091 2.200 9.360 1.00 0.00 0 H
-ATOM 540 H REX 1 15.951 3.040 8.260 1.00 0.00 0 H
-ATOM 541 O REX 1 8.750 16.461 3.370 1.00 0.00 0 O
-ATOM 542 H REX 1 7.980 16.111 2.830 1.00 0.00 0 H
-ATOM 543 H REX 1 8.430 17.171 3.990 1.00 0.00 0 H
-ATOM 544 O REX 1 5.690 12.751 30.271 1.00 0.00 0 O
-ATOM 545 H REX 1 4.760 12.681 29.901 1.00 0.00 0 H
-ATOM 546 H REX 1 5.800 13.641 30.711 1.00 0.00 0 H
-ATOM 547 O REX 1 15.551 15.111 25.651 1.00 0.00 0 O
-ATOM 548 H REX 1 14.981 14.951 26.461 1.00 0.00 0 H
-ATOM 549 H REX 1 14.961 15.211 24.851 1.00 0.00 0 H
-ATOM 550 O REX 1 17.431 6.180 27.181 1.00 0.00 0 O
-ATOM 551 H REX 1 17.761 7.120 27.181 1.00 0.00 0 H
-ATOM 552 H REX 1 17.941 5.640 27.841 1.00 0.00 0 H
-ATOM 553 O REX 1 11.351 7.030 25.791 1.00 0.00 0 O
-ATOM 554 H REX 1 11.921 7.810 25.541 1.00 0.00 0 H
-ATOM 555 H REX 1 10.751 7.290 26.551 1.00 0.00 0 H
-ATOM 556 O REX 1 17.551 6.070 20.931 1.00 0.00 0 O
-ATOM 557 H REX 1 17.431 5.940 19.941 1.00 0.00 0 H
-ATOM 558 H REX 1 17.251 5.260 21.421 1.00 0.00 0 H
-ATOM 559 O REX 1 7.680 11.441 28.851 1.00 0.00 0 O
-ATOM 560 H REX 1 6.900 11.611 29.451 1.00 0.00 0 H
-ATOM 561 H REX 1 8.020 12.311 28.491 1.00 0.00 0 H
-ATOM 562 O REX 1 8.500 7.980 36.851 1.00 0.00 0 O
-ATOM 563 H REX 1 8.460 8.740 37.501 1.00 0.00 0 H
-ATOM 564 H REX 1 8.720 8.340 35.941 1.00 0.00 0 H
-ATOM 565 O REX 1 6.850 10.121 25.271 1.00 0.00 0 O
-ATOM 566 H REX 1 7.540 9.961 25.971 1.00 0.00 0 H
-ATOM 567 H REX 1 6.120 10.691 25.651 1.00 0.00 0 H
-ATOM 568 O REX 1 6.860 11.611 36.651 1.00 0.00 0 O
-ATOM 569 H REX 1 7.460 12.401 36.791 1.00 0.00 0 H
-ATOM 570 H REX 1 6.000 11.921 36.241 1.00 0.00 0 H
-ATOM 571 O REX 1 14.601 15.051 32.011 1.00 0.00 0 O
-ATOM 572 H REX 1 14.841 15.991 32.271 1.00 0.00 0 H
-ATOM 573 H REX 1 14.441 14.511 32.831 1.00 0.00 0 H
-ATOM 574 O REX 1 4.380 3.920 33.611 1.00 0.00 0 O
-ATOM 575 H REX 1 5.200 3.360 33.701 1.00 0.00 0 H
-ATOM 576 H REX 1 3.570 3.340 33.651 1.00 0.00 0 H
-ATOM 577 O REX 1 16.031 4.470 25.991 1.00 0.00 0 O
-ATOM 578 H REX 1 15.291 4.930 25.491 1.00 0.00 0 H
-ATOM 579 H REX 1 16.541 5.150 26.521 1.00 0.00 0 H
-ATOM 580 O REX 1 11.271 13.411 35.521 1.00 0.00 0 O
-ATOM 581 H REX 1 11.741 13.411 36.401 1.00 0.00 0 H
-ATOM 582 H REX 1 10.791 12.541 35.411 1.00 0.00 0 H
-ATOM 583 O REX 1 2.300 14.341 24.001 1.00 0.00 0 O
-ATOM 584 H REX 1 2.040 15.301 24.001 1.00 0.00 0 H
-ATOM 585 H REX 1 1.590 13.801 24.451 1.00 0.00 0 H
-ATOM 586 O REX 1 6.200 17.861 33.011 1.00 0.00 0 O
-ATOM 587 H REX 1 5.280 17.691 33.361 1.00 0.00 0 H
-ATOM 588 H REX 1 6.480 18.781 33.271 1.00 0.00 0 H
-ATOM 589 O REX 1 6.060 9.641 19.851 1.00 0.00 0 O
-ATOM 590 H REX 1 6.130 10.481 19.311 1.00 0.00 0 H
-ATOM 591 H REX 1 6.520 9.771 20.731 1.00 0.00 0 H
-ATOM 592 O REX 1 15.941 1.140 33.421 1.00 0.00 0 O
-ATOM 593 H REX 1 15.761 1.810 32.701 1.00 0.00 0 H
-ATOM 594 H REX 1 15.911 1.600 34.311 1.00 0.00 0 H
-ATOM 595 O REX 1 18.421 17.671 22.211 1.00 0.00 0 O
-ATOM 596 H REX 1 18.961 17.381 23.011 1.00 0.00 0 H
-ATOM 597 H REX 1 18.721 18.571 21.921 1.00 0.00 0 H
-ATOM 598 O REX 1 0.270 15.961 19.791 1.00 0.00 0 O
-ATOM 599 H REX 1 0.080 15.001 20.001 1.00 0.00 0 H
-ATOM 600 H REX 1 39.940 16.541 20.541 1.00 0.00 0 H
-ATOM 601 O REX 1 16.891 9.220 24.741 1.00 0.00 0 O
-ATOM 602 H REX 1 17.841 8.930 24.821 1.00 0.00 0 H
-ATOM 603 H REX 1 16.811 9.870 23.991 1.00 0.00 0 H
-ATOM 604 O REX 1 16.411 11.081 22.941 1.00 0.00 0 O
-ATOM 605 H REX 1 17.271 11.101 22.421 1.00 0.00 0 H
-ATOM 606 H REX 1 16.551 11.551 23.821 1.00 0.00 0 H
-ATOM 607 O REX 1 6.130 13.651 25.881 1.00 0.00 0 O
-ATOM 608 H REX 1 5.640 12.781 25.971 1.00 0.00 0 H
-ATOM 609 H REX 1 5.900 14.081 25.011 1.00 0.00 0 H
-ATOM 610 O REX 1 12.931 12.281 32.851 1.00 0.00 0 O
-ATOM 611 H REX 1 13.301 11.551 32.271 1.00 0.00 0 H
-ATOM 612 H REX 1 13.451 12.331 33.701 1.00 0.00 0 H
-ATOM 613 O REX 1 8.090 0.040 23.641 1.00 0.00 0 O
-ATOM 614 H REX 1 8.490 0.950 23.551 1.00 0.00 0 H
-ATOM 615 H REX 1 7.090 0.120 23.701 1.00 0.00 0 H
-ATOM 616 O REX 1 15.251 9.991 20.521 1.00 0.00 0 O
-ATOM 617 H REX 1 14.621 9.231 20.651 1.00 0.00 0 H
-ATOM 618 H REX 1 15.731 10.171 21.381 1.00 0.00 0 H
-ATOM 619 O REX 1 11.871 17.921 34.781 1.00 0.00 0 O
-ATOM 620 H REX 1 12.111 18.521 34.021 1.00 0.00 0 H
-ATOM 621 H REX 1 11.941 16.971 34.481 1.00 0.00 0 H
-ATOM 622 O REX 1 14.661 14.171 28.151 1.00 0.00 0 O
-ATOM 623 H REX 1 14.071 14.231 28.951 1.00 0.00 0 H
-ATOM 624 H REX 1 14.511 13.291 27.691 1.00 0.00 0 H
-ATOM 625 O REX 1 16.671 17.141 24.341 1.00 0.00 0 O
-ATOM 626 H REX 1 16.261 16.911 23.461 1.00 0.00 0 H
-ATOM 627 H REX 1 16.491 16.401 24.991 1.00 0.00 0 H
-ATOM 628 O REX 1 5.980 7.290 21.321 1.00 0.00 0 O
-ATOM 629 H REX 1 6.220 7.980 20.641 1.00 0.00 0 H
-ATOM 630 H REX 1 5.200 7.620 21.861 1.00 0.00 0 H
-ATOM 631 O REX 1 12.811 3.450 28.061 1.00 0.00 0 O
-ATOM 632 H REX 1 11.951 2.950 27.931 1.00 0.00 0 H
-ATOM 633 H REX 1 13.431 2.910 28.621 1.00 0.00 0 H
-ATOM 634 O REX 1 15.761 16.621 21.691 1.00 0.00 0 O
-ATOM 635 H REX 1 16.651 17.081 21.721 1.00 0.00 0 H
-ATOM 636 H REX 1 15.551 16.381 20.741 1.00 0.00 0 H
-ATOM 637 O REX 1 8.070 6.050 33.271 1.00 0.00 0 O
-ATOM 638 H REX 1 7.600 6.020 34.161 1.00 0.00 0 H
-ATOM 639 H REX 1 7.560 5.500 32.611 1.00 0.00 0 H
-ATOM 640 O REX 1 13.941 4.690 35.361 1.00 0.00 0 O
-ATOM 641 H REX 1 13.741 5.120 36.241 1.00 0.00 0 H
-ATOM 642 H REX 1 14.721 4.070 35.451 1.00 0.00 0 H
-ATOM 643 O REX 1 9.731 8.900 34.341 1.00 0.00 0 O
-ATOM 644 H REX 1 10.191 8.060 34.051 1.00 0.00 0 H
-ATOM 645 H REX 1 9.171 9.240 33.591 1.00 0.00 0 H
-ATOM 646 O REX 1 9.911 4.100 31.041 1.00 0.00 0 O
-ATOM 647 H REX 1 9.141 4.440 31.581 1.00 0.00 0 H
-ATOM 648 H REX 1 9.571 3.590 30.251 1.00 0.00 0 H
-ATOM 649 O REX 1 10.411 7.010 22.911 1.00 0.00 0 O
-ATOM 650 H REX 1 10.671 6.970 23.871 1.00 0.00 0 H
-ATOM 651 H REX 1 9.561 6.500 22.771 1.00 0.00 0 H
-ATOM 652 O REX 1 8.650 3.480 20.571 1.00 0.00 0 O
-ATOM 653 H REX 1 9.240 4.110 20.081 1.00 0.00 0 H
-ATOM 654 H REX 1 8.840 2.540 20.281 1.00 0.00 0 H
-ATOM 655 O REX 1 17.191 5.850 36.931 1.00 0.00 0 O
-ATOM 656 H REX 1 16.931 6.740 36.571 1.00 0.00 0 H
-ATOM 657 H REX 1 17.171 5.170 36.201 1.00 0.00 0 H
-ATOM 658 O REX 1 13.621 11.441 24.071 1.00 0.00 0 O
-ATOM 659 H REX 1 14.451 11.151 23.591 1.00 0.00 0 H
-ATOM 660 H REX 1 13.131 12.111 23.511 1.00 0.00 0 H
-ATOM 661 O REX 1 5.500 1.960 27.471 1.00 0.00 0 O
-ATOM 662 H REX 1 5.450 1.910 28.471 1.00 0.00 0 H
-ATOM 663 H REX 1 5.520 2.920 27.181 1.00 0.00 0 H
-ATOM 664 O REX 1 10.081 14.561 23.391 1.00 0.00 0 O
-ATOM 665 H REX 1 9.621 15.281 22.871 1.00 0.00 0 H
-ATOM 666 H REX 1 10.041 14.761 24.371 1.00 0.00 0 H
-ATOM 667 O REX 1 3.510 18.011 27.151 1.00 0.00 0 O
-ATOM 668 H REX 1 4.010 17.151 27.211 1.00 0.00 0 H
-ATOM 669 H REX 1 4.160 18.781 27.121 1.00 0.00 0 H
-ATOM 670 O REX 1 17.951 10.661 27.351 1.00 0.00 0 O
-ATOM 671 H REX 1 17.331 10.511 26.591 1.00 0.00 0 H
-ATOM 672 H REX 1 17.431 10.771 28.201 1.00 0.00 0 H
-ATOM 673 O REX 1 12.271 15.501 33.681 1.00 0.00 0 O
-ATOM 674 H REX 1 12.331 14.731 34.321 1.00 0.00 0 H
-ATOM 675 H REX 1 11.751 15.241 32.881 1.00 0.00 0 H
-ATOM 676 O REX 1 3.210 9.431 21.041 1.00 0.00 0 O
-ATOM 677 H REX 1 4.030 9.821 20.621 1.00 0.00 0 H
-ATOM 678 H REX 1 2.940 8.611 20.551 1.00 0.00 0 H
-ATOM 679 O REX 1 14.581 7.350 25.901 1.00 0.00 0 O
-ATOM 680 H REX 1 14.531 6.700 26.651 1.00 0.00 0 H
-ATOM 681 H REX 1 15.381 7.940 26.031 1.00 0.00 0 H
-ATOM 682 O REX 1 4.610 12.661 35.891 1.00 0.00 0 O
-ATOM 683 H REX 1 4.110 12.671 35.031 1.00 0.00 0 H
-ATOM 684 H REX 1 3.980 12.481 36.651 1.00 0.00 0 H
-ATOM 685 O REX 1 11.111 17.761 20.991 1.00 0.00 0 O
-ATOM 686 H REX 1 10.511 17.141 21.491 1.00 0.00 0 H
-ATOM 687 H REX 1 11.421 17.321 20.141 1.00 0.00 0 H
-ATOM 688 O REX 1 16.321 13.771 19.431 1.00 0.00 0 O
-ATOM 689 H REX 1 16.001 14.711 19.331 1.00 0.00 0 H
-ATOM 690 H REX 1 15.561 13.141 19.311 1.00 0.00 0 H
-ATOM 691 O REX 1 4.640 17.431 21.851 1.00 0.00 0 O
-ATOM 692 H REX 1 4.970 17.821 22.711 1.00 0.00 0 H
-ATOM 693 H REX 1 5.400 17.361 21.201 1.00 0.00 0 H
-ATOM 694 O REX 1 14.001 1.070 22.881 1.00 0.00 0 O
-ATOM 695 H REX 1 13.761 0.700 21.981 1.00 0.00 0 H
-ATOM 696 H REX 1 14.991 1.230 22.921 1.00 0.00 0 H
-ATOM 697 O REX 1 2.490 17.851 31.031 1.00 0.00 0 O
-ATOM 698 H REX 1 3.060 17.201 31.531 1.00 0.00 0 H
-ATOM 699 H REX 1 2.330 17.521 30.101 1.00 0.00 0 H
-ATOM 700 O REX 1 9.401 16.981 27.661 1.00 0.00 0 O
-ATOM 701 H REX 1 10.201 16.411 27.871 1.00 0.00 0 H
-ATOM 702 H REX 1 8.911 16.581 26.891 1.00 0.00 0 H
-ATOM 703 O REX 1 3.820 7.000 23.421 1.00 0.00 0 O
-ATOM 704 H REX 1 4.270 6.100 23.391 1.00 0.00 0 H
-ATOM 705 H REX 1 2.880 6.890 23.751 1.00 0.00 0 H
-ATOM 706 O REX 1 15.471 2.220 35.911 1.00 0.00 0 O
-ATOM 707 H REX 1 15.421 2.590 36.831 1.00 0.00 0 H
-ATOM 708 H REX 1 14.751 1.530 35.791 1.00 0.00 0 H
-ATOM 709 O REX 1 6.140 1.220 19.791 1.00 0.00 0 O
-ATOM 710 H REX 1 7.120 1.000 19.861 1.00 0.00 0 H
-ATOM 711 H REX 1 5.830 1.050 18.861 1.00 0.00 0 H
-ATOM 712 O REX 1 7.810 2.640 36.111 1.00 0.00 0 O
-ATOM 713 H REX 1 8.480 2.030 36.541 1.00 0.00 0 H
-ATOM 714 H REX 1 7.080 2.830 36.761 1.00 0.00 0 H
-ATOM 715 O REX 1 8.880 15.141 30.571 1.00 0.00 0 O
-ATOM 716 H REX 1 8.650 14.891 29.631 1.00 0.00 0 H
-ATOM 717 H REX 1 9.490 14.451 30.961 1.00 0.00 0 H
-ATOM 718 O REX 1 13.511 5.900 32.951 1.00 0.00 0 O
-ATOM 719 H REX 1 13.791 5.470 33.801 1.00 0.00 0 H
-ATOM 720 H REX 1 13.761 6.860 32.961 1.00 0.00 0 H
-ATOM 721 O REX 1 8.030 14.021 27.861 1.00 0.00 0 O
-ATOM 722 H REX 1 8.930 14.161 27.441 1.00 0.00 0 H
-ATOM 723 H REX 1 7.320 14.041 27.151 1.00 0.00 0 H
-ATOM 724 O REX 1 9.220 5.030 27.611 1.00 0.00 0 O
-ATOM 725 H REX 1 8.970 4.940 26.651 1.00 0.00 0 H
-ATOM 726 H REX 1 9.700 4.210 27.921 1.00 0.00 0 H
-ATOM 727 O REX 1 5.390 0.640 23.741 1.00 0.00 0 O
-ATOM 728 H REX 1 4.580 0.650 24.321 1.00 0.00 0 H
-ATOM 729 H REX 1 5.420 1.470 23.191 1.00 0.00 0 H
-ATOM 730 O REX 1 14.341 11.881 19.031 1.00 0.00 0 O
-ATOM 731 H REX 1 14.661 11.121 19.601 1.00 0.00 0 H
-ATOM 732 H REX 1 13.421 12.151 19.331 1.00 0.00 0 H
-ATOM 733 O REX 1 2.970 0.350 20.331 1.00 0.00 0 O
-ATOM 734 H REX 1 3.460 1.190 20.121 1.00 0.00 0 H
-ATOM 735 H REX 1 3.590 39.700 20.781 1.00 0.00 0 H
-ATOM 736 O REX 1 9.351 2.360 23.421 1.00 0.00 0 O
-ATOM 737 H REX 1 8.871 2.770 22.641 1.00 0.00 0 H
-ATOM 738 H REX 1 10.341 2.340 23.231 1.00 0.00 0 H
-ATOM 739 O REX 1 10.761 6.830 33.261 1.00 0.00 0 O
-ATOM 740 H REX 1 9.961 6.220 33.291 1.00 0.00 0 H
-ATOM 741 H REX 1 11.571 6.300 33.021 1.00 0.00 0 H
-ATOM 742 O REX 1 12.271 15.701 26.551 1.00 0.00 0 O
-ATOM 743 H REX 1 12.481 16.441 25.901 1.00 0.00 0 H
-ATOM 744 H REX 1 12.951 15.701 27.281 1.00 0.00 0 H
-ATOM 745 O REX 1 4.590 11.521 26.031 1.00 0.00 0 O
-ATOM 746 H REX 1 3.880 11.251 26.681 1.00 0.00 0 H
-ATOM 747 H REX 1 4.330 11.241 25.101 1.00 0.00 0 H
-ATOM 748 O REX 1 12.711 17.971 24.531 1.00 0.00 0 O
-ATOM 749 H REX 1 13.151 18.611 23.891 1.00 0.00 0 H
-ATOM 750 H REX 1 12.211 18.491 25.231 1.00 0.00 0 H
-ATOM 751 O REX 1 10.321 5.490 18.781 1.00 0.00 0 O
-ATOM 752 H REX 1 9.911 6.310 18.391 1.00 0.00 0 H
-ATOM 753 H REX 1 10.961 5.750 19.511 1.00 0.00 0 H
-ATOM 754 O REX 1 5.610 2.220 30.091 1.00 0.00 0 O
-ATOM 755 H REX 1 5.990 1.380 30.461 1.00 0.00 0 H
-ATOM 756 H REX 1 4.730 2.410 30.531 1.00 0.00 0 H
-ATOM 757 O REX 1 8.660 4.540 25.041 1.00 0.00 0 O
-ATOM 758 H REX 1 8.340 5.260 24.421 1.00 0.00 0 H
-ATOM 759 H REX 1 8.900 3.730 24.511 1.00 0.00 0 H
-ATOM 760 O REX 1 10.171 0.390 26.151 1.00 0.00 0 O
-ATOM 761 H REX 1 9.451 0.440 25.461 1.00 0.00 0 H
-ATOM 762 H REX 1 9.931 39.700 26.841 1.00 0.00 0 H
-ATOM 763 O REX 1 14.291 11.731 27.291 1.00 0.00 0 O
-ATOM 764 H REX 1 13.741 10.891 27.221 1.00 0.00 0 H
-ATOM 765 H REX 1 14.551 12.021 26.371 1.00 0.00 0 H
-ATOM 766 O REX 1 14.661 5.900 28.541 1.00 0.00 0 O
-ATOM 767 H REX 1 14.361 4.950 28.611 1.00 0.00 0 H
-ATOM 768 H REX 1 15.391 6.060 29.201 1.00 0.00 0 H
-ATOM 769 O REX 1 18.571 8.330 22.391 1.00 0.00 0 O
-ATOM 770 H REX 1 18.991 7.690 23.031 1.00 0.00 0 H
-ATOM 771 H REX 1 18.191 7.820 21.611 1.00 0.00 0 H
-ATOM 772 O REX 1 4.880 13.851 20.361 1.00 0.00 0 O
-ATOM 773 H REX 1 4.010 13.701 20.831 1.00 0.00 0 H
-ATOM 774 H REX 1 4.710 14.111 19.411 1.00 0.00 0 H
-ATOM 775 O REX 1 16.641 12.801 25.191 1.00 0.00 0 O
-ATOM 776 H REX 1 17.631 12.881 25.331 1.00 0.00 0 H
-ATOM 777 H REX 1 16.191 13.641 25.501 1.00 0.00 0 H
-ATOM 778 O REX 1 13.901 5.750 19.401 1.00 0.00 0 O
-ATOM 779 H REX 1 13.361 5.540 20.211 1.00 0.00 0 H
-ATOM 780 H REX 1 14.811 5.340 19.491 1.00 0.00 0 H
-ATOM 781 O REX 1 5.270 2.560 21.901 1.00 0.00 0 O
-ATOM 782 H REX 1 5.540 1.970 21.151 1.00 0.00 0 H
-ATOM 783 H REX 1 5.270 3.510 21.591 1.00 0.00 0 H
-ATOM 784 O REX 1 17.541 12.231 34.501 1.00 0.00 0 O
-ATOM 785 H REX 1 18.451 11.841 34.371 1.00 0.00 0 H
-ATOM 786 H REX 1 17.621 13.191 34.741 1.00 0.00 0 H
-ATOM 787 O REX 1 10.641 13.471 32.021 1.00 0.00 0 O
-ATOM 788 H REX 1 9.841 13.241 32.571 1.00 0.00 0 H
-ATOM 789 H REX 1 11.471 13.211 32.511 1.00 0.00 0 H
-ATOM 790 O REX 1 15.921 16.291 34.871 1.00 0.00 0 O
-ATOM 791 H REX 1 16.191 16.631 33.971 1.00 0.00 0 H
-ATOM 792 H REX 1 16.711 15.911 35.331 1.00 0.00 0 H
-ATOM 793 O REX 1 11.111 11.951 29.621 1.00 0.00 0 O
-ATOM 794 H REX 1 10.711 12.391 30.431 1.00 0.00 0 H
-ATOM 795 H REX 1 10.701 12.321 28.791 1.00 0.00 0 H
-ATOM 796 O REX 1 16.381 10.991 29.411 1.00 0.00 0 O
-ATOM 797 H REX 1 16.431 11.801 30.001 1.00 0.00 0 H
-ATOM 798 H REX 1 15.521 11.011 28.901 1.00 0.00 0 H
-ATOM 799 O REX 1 9.150 0.890 32.641 1.00 0.00 0 O
-ATOM 800 H REX 1 9.400 0.690 31.691 1.00 0.00 0 H
-ATOM 801 H REX 1 9.870 1.450 33.061 1.00 0.00 0 H
-ATOM 802 O REX 1 9.801 11.161 35.811 1.00 0.00 0 O
-ATOM 803 H REX 1 8.811 11.221 35.911 1.00 0.00 0 H
-ATOM 804 H REX 1 10.031 10.361 35.251 1.00 0.00 0 H
-ATOM 805 O REX 1 7.050 10.501 22.301 1.00 0.00 0 O
-ATOM 806 H REX 1 6.910 10.571 23.291 1.00 0.00 0 H
-ATOM 807 H REX 1 7.890 9.991 22.121 1.00 0.00 0 H
-ATOM 808 O REX 1 4.100 8.130 31.131 1.00 0.00 0 O
-ATOM 809 H REX 1 4.960 8.250 31.631 1.00 0.00 0 H
-ATOM 810 H REX 1 3.680 7.260 31.401 1.00 0.00 0 H
-ATOM 811 O REX 1 12.741 3.860 31.241 1.00 0.00 0 O
-ATOM 812 H REX 1 12.951 4.600 31.881 1.00 0.00 0 H
-ATOM 813 H REX 1 11.851 4.030 30.811 1.00 0.00 0 H
-ATOM 814 O REX 1 3.670 11.001 23.631 1.00 0.00 0 O
-ATOM 815 H REX 1 3.600 11.831 23.071 1.00 0.00 0 H
-ATOM 816 H REX 1 3.710 10.201 23.031 1.00 0.00 0 H
-ATOM 817 O REX 1 5.660 5.370 27.271 1.00 0.00 0 O
-ATOM 818 H REX 1 5.780 6.030 26.531 1.00 0.00 0 H
-ATOM 819 H REX 1 6.120 5.710 28.101 1.00 0.00 0 H
-ATOM 820 O REX 1 12.521 13.481 22.501 1.00 0.00 0 O
-ATOM 821 H REX 1 13.021 14.251 22.901 1.00 0.00 0 H
-ATOM 822 H REX 1 11.571 13.501 22.821 1.00 0.00 0 H
-ATOM 823 O REX 1 12.721 14.451 30.041 1.00 0.00 0 O
-ATOM 824 H REX 1 13.191 14.581 30.911 1.00 0.00 0 H
-ATOM 825 H REX 1 12.061 13.711 30.131 1.00 0.00 0 H
-ATOM 826 O REX 1 15.821 6.390 23.341 1.00 0.00 0 O
-ATOM 827 H REX 1 15.511 7.000 24.071 1.00 0.00 0 H
-ATOM 828 H REX 1 16.321 6.910 22.651 1.00 0.00 0 H
-ATOM 829 O REX 1 3.540 15.101 31.911 1.00 0.00 0 O
-ATOM 830 H REX 1 3.330 14.661 31.041 1.00 0.00 0 H
-ATOM 831 H REX 1 4.510 15.361 31.941 1.00 0.00 0 H
-ATOM 832 O REX 1 4.020 7.510 34.601 1.00 0.00 0 O
-ATOM 833 H REX 1 4.700 8.060 34.131 1.00 0.00 0 H
-ATOM 834 H REX 1 4.420 6.630 34.871 1.00 0.00 0 H
-ATOM 835 O REX 1 15.871 7.790 35.321 1.00 0.00 0 O
-ATOM 836 H REX 1 14.951 8.170 35.271 1.00 0.00 0 H
-ATOM 837 H REX 1 16.471 8.260 34.671 1.00 0.00 0 H
-ATOM 838 O REX 1 10.131 1.050 36.321 1.00 0.00 0 O
-ATOM 839 H REX 1 10.191 1.900 35.801 1.00 0.00 0 H
-ATOM 840 H REX 1 10.451 0.290 35.751 1.00 0.00 0 H
-ATOM 841 O REX 1 5.040 0.500 36.021 1.00 0.00 0 O
-ATOM 842 H REX 1 4.620 39.930 35.321 1.00 0.00 0 H
-ATOM 843 H REX 1 4.380 1.190 36.341 1.00 0.00 0 H
-ATOM 844 O REX 1 5.730 8.700 28.911 1.00 0.00 0 O
-ATOM 845 H REX 1 6.170 9.590 28.821 1.00 0.00 0 H
-ATOM 846 H REX 1 5.100 8.700 29.681 1.00 0.00 0 H
-ATOM 847 O REX 1 13.601 8.620 29.071 1.00 0.00 0 O
-ATOM 848 H REX 1 12.851 8.620 28.411 1.00 0.00 0 H
-ATOM 849 H REX 1 13.971 7.700 29.161 1.00 0.00 0 H
-ATOM 850 O REX 1 12.091 5.250 21.371 1.00 0.00 0 O
-ATOM 851 H REX 1 12.221 4.410 21.911 1.00 0.00 0 H
-ATOM 852 H REX 1 11.801 5.990 21.971 1.00 0.00 0 H
-ATOM 853 O REX 1 3.070 2.130 30.931 1.00 0.00 0 O
-ATOM 854 H REX 1 2.840 2.500 31.831 1.00 0.00 0 H
-ATOM 855 H REX 1 2.770 1.180 30.871 1.00 0.00 0 H
-ATOM 856 O REX 1 7.320 6.340 29.261 1.00 0.00 0 O
-ATOM 857 H REX 1 7.910 6.080 28.501 1.00 0.00 0 H
-ATOM 858 H REX 1 7.040 7.300 29.151 1.00 0.00 0 H
-ATOM 859 O REX 1 17.281 9.351 37.161 1.00 0.00 0 O
-ATOM 860 H REX 1 16.821 9.281 36.271 1.00 0.00 0 H
-ATOM 861 H REX 1 16.661 9.791 37.821 1.00 0.00 0 H
-ATOM 862 O REX 1 16.221 3.670 22.361 1.00 0.00 0 O
-ATOM 863 H REX 1 16.241 2.910 23.001 1.00 0.00 0 H
-ATOM 864 H REX 1 15.741 4.440 22.761 1.00 0.00 0 H
-ATOM 865 O REX 1 10.231 7.660 28.281 1.00 0.00 0 O
-ATOM 866 H REX 1 10.381 7.870 29.241 1.00 0.00 0 H
-ATOM 867 H REX 1 9.931 6.710 28.191 1.00 0.00 0 H
-ATOM 868 O REX 1 9.801 15.731 35.621 1.00 0.00 0 O
-ATOM 869 H REX 1 9.601 16.171 34.741 1.00 0.00 0 H
-ATOM 870 H REX 1 10.191 14.821 35.461 1.00 0.00 0 H
-ATOM 871 O REX 1 18.591 15.181 34.671 1.00 0.00 0 O
-ATOM 872 H REX 1 18.731 15.451 33.721 1.00 0.00 0 H
-ATOM 873 H REX 1 19.421 15.401 35.201 1.00 0.00 0 H
-ATOM 874 O REX 1 3.500 8.980 36.661 1.00 0.00 0 O
-ATOM 875 H REX 1 4.260 9.420 37.141 1.00 0.00 0 H
-ATOM 876 H REX 1 3.850 8.510 35.841 1.00 0.00 0 H
-ATOM 877 O REX 1 15.401 2.740 19.871 1.00 0.00 0 O
-ATOM 878 H REX 1 14.791 1.990 20.101 1.00 0.00 0 H
-ATOM 879 H REX 1 15.621 3.260 20.701 1.00 0.00 0 H
-ATOM 880 O REX 1 13.031 8.380 19.041 1.00 0.00 0 O
-ATOM 881 H REX 1 13.371 7.450 19.191 1.00 0.00 0 H
-ATOM 882 H REX 1 13.211 8.650 18.091 1.00 0.00 0 H
-ATOM 883 O REX 1 10.681 13.331 27.111 1.00 0.00 0 O
-ATOM 884 H REX 1 10.751 12.491 26.561 1.00 0.00 0 H
-ATOM 885 H REX 1 11.301 14.021 26.751 1.00 0.00 0 H
-ATOM 886 O REX 1 3.190 8.100 28.111 1.00 0.00 0 O
-ATOM 887 H REX 1 4.120 8.460 28.161 1.00 0.00 0 H
-ATOM 888 H REX 1 3.130 7.250 28.631 1.00 0.00 0 H
-ATOM 889 O REX 1 3.390 5.090 28.681 1.00 0.00 0 O
-ATOM 890 H REX 1 2.870 4.260 28.511 1.00 0.00 0 H
-ATOM 891 H REX 1 4.160 5.140 28.041 1.00 0.00 0 H
-ATOM 892 O REX 1 5.110 4.150 36.701 1.00 0.00 0 O
-ATOM 893 H REX 1 4.930 4.600 37.581 1.00 0.00 0 H
-ATOM 894 H REX 1 5.530 4.800 36.071 1.00 0.00 0 H
-ATOM 895 O REX 1 11.381 3.800 35.401 1.00 0.00 0 O
-ATOM 896 H REX 1 10.931 4.430 36.041 1.00 0.00 0 H
-ATOM 897 H REX 1 12.311 4.110 35.231 1.00 0.00 0 H
-ATOM 898 O REX 1 11.601 2.070 33.391 1.00 0.00 0 O
-ATOM 899 H REX 1 11.601 2.710 34.161 1.00 0.00 0 H
-ATOM 900 H REX 1 11.881 2.550 32.561 1.00 0.00 0 H
-ATOM 901 O REX 1 5.040 15.681 27.721 1.00 0.00 0 O
-ATOM 902 H REX 1 5.700 16.421 27.811 1.00 0.00 0 H
-ATOM 903 H REX 1 5.480 14.891 27.301 1.00 0.00 0 H
-ATOM 904 O REX 1 10.021 7.960 31.001 1.00 0.00 0 O
-ATOM 905 H REX 1 10.431 7.640 31.861 1.00 0.00 0 H
-ATOM 906 H REX 1 9.061 7.690 30.971 1.00 0.00 0 H
-ATOM 907 O REX 1 13.691 9.501 35.221 1.00 0.00 0 O
-ATOM 908 H REX 1 14.081 10.391 35.421 1.00 0.00 0 H
-ATOM 909 H REX 1 13.791 9.301 34.251 1.00 0.00 0 H
-ATOM 910 O REX 1 8.150 5.720 21.871 1.00 0.00 0 O
-ATOM 911 H REX 1 8.220 4.830 21.411 1.00 0.00 0 H
-ATOM 912 H REX 1 7.210 6.060 21.791 1.00 0.00 0 H
-ATOM 913 O REX 1 16.571 6.040 30.681 1.00 0.00 0 O
-ATOM 914 H REX 1 16.191 5.350 31.301 1.00 0.00 0 H
-ATOM 915 H REX 1 17.391 5.680 30.241 1.00 0.00 0 H
-ATOM 916 O REX 1 2.520 15.641 36.061 1.00 0.00 0 O
-ATOM 917 H REX 1 2.220 16.211 36.821 1.00 0.00 0 H
-ATOM 918 H REX 1 2.450 14.671 36.321 1.00 0.00 0 H
-ATOM 919 O REX 1 6.710 4.640 31.311 1.00 0.00 0 O
-ATOM 920 H REX 1 6.370 3.750 31.011 1.00 0.00 0 H
-ATOM 921 H REX 1 6.970 5.180 30.511 1.00 0.00 0 H
-ATOM 922 O REX 1 9.300 16.781 33.271 1.00 0.00 0 O
-ATOM 923 H REX 1 9.060 16.601 32.321 1.00 0.00 0 H
-ATOM 924 H REX 1 9.600 17.721 33.371 1.00 0.00 0 H
-ATOM 925 O REX 1 4.730 5.000 20.531 1.00 0.00 0 O
-ATOM 926 H REX 1 5.340 5.800 20.571 1.00 0.00 0 H
-ATOM 927 H REX 1 3.780 5.310 20.601 1.00 0.00 0 H
-ATOM 928 O REX 1 13.471 10.591 30.961 1.00 0.00 0 O
-ATOM 929 H REX 1 13.711 9.961 30.221 1.00 0.00 0 H
-ATOM 930 H REX 1 12.571 10.991 30.781 1.00 0.00 0 H
-ATOM 931 O REX 1 13.021 8.550 21.711 1.00 0.00 0 O
-ATOM 932 H REX 1 12.161 8.240 22.131 1.00 0.00 0 H
-ATOM 933 H REX 1 12.981 8.410 20.721 1.00 0.00 0 H
-ATOM 934 O REX 1 17.591 17.471 30.161 1.00 0.00 0 O
-ATOM 935 H REX 1 18.201 17.771 29.431 1.00 0.00 0 H
-ATOM 936 H REX 1 17.211 16.581 29.941 1.00 0.00 0 H
-ATOM 937 O REX 1 12.521 17.311 29.901 1.00 0.00 0 O
-ATOM 938 H REX 1 13.361 17.361 29.361 1.00 0.00 0 H
-ATOM 939 H REX 1 12.291 16.351 30.081 1.00 0.00 0 H
-ATOM 940 O REX 1 6.880 16.621 35.781 1.00 0.00 0 O
-ATOM 941 H REX 1 6.320 17.431 35.871 1.00 0.00 0 H
-ATOM 942 H REX 1 7.400 16.661 34.921 1.00 0.00 0 H
-ATOM 943 O REX 1 9.030 0.860 19.951 1.00 0.00 0 O
-ATOM 944 H REX 1 9.540 0.870 19.091 1.00 0.00 0 H
-ATOM 945 H REX 1 9.590 0.440 20.661 1.00 0.00 0 H
-ATOM 946 O REX 1 13.881 15.731 23.391 1.00 0.00 0 O
-ATOM 947 H REX 1 14.551 15.851 22.651 1.00 0.00 0 H
-ATOM 948 H REX 1 13.481 16.621 23.621 1.00 0.00 0 H
-ATOM 949 O REX 1 12.801 9.270 25.341 1.00 0.00 0 O
-ATOM 950 H REX 1 13.401 8.460 25.361 1.00 0.00 0 H
-ATOM 951 H REX 1 13.201 9.960 24.741 1.00 0.00 0 H
-ATOM 952 O REX 1 8.300 12.731 32.841 1.00 0.00 0 O
-ATOM 953 H REX 1 8.250 13.061 33.791 1.00 0.00 0 H
-ATOM 954 H REX 1 7.440 12.921 32.381 1.00 0.00 0 H
-ATOM 955 O REX 1 6.720 16.161 20.161 1.00 0.00 0 O
-ATOM 956 H REX 1 6.810 16.261 19.171 1.00 0.00 0 H
-ATOM 957 H REX 1 6.320 15.271 20.371 1.00 0.00 0 H
-ATOM 958 O REX 1 16.501 17.201 32.561 1.00 0.00 0 O
-ATOM 959 H REX 1 17.031 17.301 31.721 1.00 0.00 0 H
-ATOM 960 H REX 1 16.231 18.101 32.901 1.00 0.00 0 H
-ATOM 961 O REX 1 18.411 1.750 28.251 1.00 0.00 0 O
-ATOM 962 H REX 1 18.801 0.900 27.891 1.00 0.00 0 H
-ATOM 963 H REX 1 17.431 1.770 28.061 1.00 0.00 0 H
-ATOM 964 O REX 1 11.941 16.121 18.931 1.00 0.00 0 O
-ATOM 965 H REX 1 12.001 15.191 19.301 1.00 0.00 0 H
-ATOM 966 H REX 1 11.351 16.121 18.131 1.00 0.00 0 H
-ATOM 967 O REX 1 8.220 10.021 32.341 1.00 0.00 0 O
-ATOM 968 H REX 1 8.620 10.011 31.421 1.00 0.00 0 H
-ATOM 969 H REX 1 8.320 10.941 32.741 1.00 0.00 0 H
-ATOM 970 O REX 1 9.160 9.100 21.531 1.00 0.00 0 O
-ATOM 971 H REX 1 9.790 9.480 20.851 1.00 0.00 0 H
-ATOM 972 H REX 1 9.560 8.270 21.921 1.00 0.00 0 H
-ATOM 973 O REX 1 15.041 16.071 19.061 1.00 0.00 0 O
-ATOM 974 H REX 1 14.121 16.441 19.131 1.00 0.00 0 H
-ATOM 975 H REX 1 15.421 16.271 18.161 1.00 0.00 0 H
-ATOM 976 O REX 1 3.720 12.881 33.521 1.00 0.00 0 O
-ATOM 977 H REX 1 3.590 13.811 33.181 1.00 0.00 0 H
-ATOM 978 H REX 1 2.880 12.361 33.391 1.00 0.00 0 H
-ATOM 979 O REX 1 16.141 12.921 31.511 1.00 0.00 0 O
-ATOM 980 H REX 1 16.741 12.951 32.311 1.00 0.00 0 H
-ATOM 981 H REX 1 15.391 13.561 31.641 1.00 0.00 0 H
-ATOM 982 O REX 1 10.391 10.981 25.581 1.00 0.00 0 O
-ATOM 983 H REX 1 9.691 10.511 26.121 1.00 0.00 0 H
-ATOM 984 H REX 1 10.981 10.301 25.151 1.00 0.00 0 H
-ATOM 985 O REX 1 10.141 2.360 28.331 1.00 0.00 0 O
-ATOM 986 H REX 1 10.061 2.000 27.401 1.00 0.00 0 H
-ATOM 987 H REX 1 10.121 1.600 28.981 1.00 0.00 0 H
-ATOM 988 O REX 1 5.900 14.871 23.531 1.00 0.00 0 O
-ATOM 989 H REX 1 6.320 14.291 22.831 1.00 0.00 0 H
-ATOM 990 H REX 1 5.460 15.661 23.091 1.00 0.00 0 H
-ATOM 991 O REX 1 17.091 3.850 32.431 1.00 0.00 0 O
-ATOM 992 H REX 1 17.821 4.540 32.471 1.00 0.00 0 H
-ATOM 993 H REX 1 17.371 3.100 31.841 1.00 0.00 0 H
-ATOM 994 O REX 1 6.720 2.030 33.511 1.00 0.00 0 O
-ATOM 995 H REX 1 7.620 1.870 33.111 1.00 0.00 0 H
-ATOM 996 H REX 1 6.800 2.080 34.501 1.00 0.00 0 H
-ATOM 997 O REX 1 14.401 8.560 32.601 1.00 0.00 0 O
-ATOM 998 H REX 1 13.831 9.080 31.971 1.00 0.00 0 H
-ATOM 999 H REX 1 15.361 8.680 32.361 1.00 0.00 0 H
-ATOM 1000 O REX 1 11.831 13.351 19.811 1.00 0.00 0 O
-ATOM 1001 H REX 1 10.841 13.241 19.831 1.00 0.00 0 H
-ATOM 1002 H REX 1 12.171 13.501 20.741 1.00 0.00 0 H
-ATOM 1003 O REX 1 6.130 8.420 32.931 1.00 0.00 0 O
-ATOM 1004 H REX 1 6.690 9.230 32.761 1.00 0.00 0 H
-ATOM 1005 H REX 1 6.720 7.620 32.961 1.00 0.00 0 H
-ATOM 1006 O REX 1 14.931 17.671 28.211 1.00 0.00 0 O
-ATOM 1007 H REX 1 15.261 18.311 27.521 1.00 0.00 0 H
-ATOM 1008 H REX 1 15.591 17.611 28.961 1.00 0.00 0 H
-ATOM 1009 O REX 1 7.160 5.650 35.701 1.00 0.00 0 O
-ATOM 1010 H REX 1 7.350 6.300 36.441 1.00 0.00 0 H
-ATOM 1011 H REX 1 7.760 4.850 35.791 1.00 0.00 0 H
-ATOM 1012 O REX 1 14.501 12.201 34.951 1.00 0.00 0 O
-ATOM 1013 H REX 1 14.411 12.101 35.941 1.00 0.00 0 H
-ATOM 1014 H REX 1 15.461 12.131 34.691 1.00 0.00 0 H
-ATOM 1015 O REX 1 3.900 17.411 34.221 1.00 0.00 0 O
-ATOM 1016 H REX 1 2.990 17.821 34.201 1.00 0.00 0 H
-ATOM 1017 H REX 1 3.830 16.471 34.541 1.00 0.00 0 H
-ATOM 1018 O REX 1 16.741 8.830 31.161 1.00 0.00 0 O
-ATOM 1019 H REX 1 16.471 7.940 30.791 1.00 0.00 0 H
-ATOM 1020 H REX 1 16.751 9.510 30.431 1.00 0.00 0 H
-ATOM 1021 O REX 1 12.251 3.250 23.111 1.00 0.00 0 O
-ATOM 1022 H REX 1 12.901 2.510 23.001 1.00 0.00 0 H
-ATOM 1023 H REX 1 12.451 3.750 23.951 1.00 0.00 0 H
-ATOM 1024 O REX 1 5.940 7.450 25.141 1.00 0.00 0 O
-ATOM 1025 H REX 1 6.440 8.300 24.951 1.00 0.00 0 H
-ATOM 1026 H REX 1 5.060 7.470 24.661 1.00 0.00 0 H
-ATOM 1027 O REX 1 17.771 3.420 35.041 1.00 0.00 0 O
-ATOM 1028 H REX 1 17.601 3.730 34.101 1.00 0.00 0 H
-ATOM 1029 H REX 1 16.931 3.050 35.421 1.00 0.00 0 H
-ATOM 1030 O REX 1 17.301 9.341 33.791 1.00 0.00 0 O
-ATOM 1031 H REX 1 17.681 10.251 33.941 1.00 0.00 0 H
-ATOM 1032 H REX 1 17.221 9.171 32.801 1.00 0.00 0 H
-ATOM 1033 O REX 1 8.590 13.741 18.781 1.00 0.00 0 O
-ATOM 1034 H REX 1 8.130 13.891 19.661 1.00 0.00 0 H
-ATOM 1035 H REX 1 9.030 14.591 18.481 1.00 0.00 0 H
-ATOM 1036 O REX 1 6.610 17.901 28.151 1.00 0.00 0 O
-ATOM 1037 H REX 1 6.150 18.781 28.021 1.00 0.00 0 H
-ATOM 1038 H REX 1 7.600 18.021 28.081 1.00 0.00 0 H
-ATOM 1039 O REX 1 14.081 18.511 35.821 1.00 0.00 0 O
-ATOM 1040 H REX 1 13.121 18.401 35.551 1.00 0.00 0 H
-ATOM 1041 H REX 1 14.641 17.841 35.341 1.00 0.00 0 H
-ATOM 1042 O REX 1 8.590 9.561 27.231 1.00 0.00 0 O
-ATOM 1043 H REX 1 9.130 8.871 27.711 1.00 0.00 0 H
-ATOM 1044 H REX 1 8.270 10.251 27.891 1.00 0.00 0 H
-ATOM 1045 O REX 1 10.831 9.841 19.491 1.00 0.00 0 O
-ATOM 1046 H REX 1 10.601 10.371 18.671 1.00 0.00 0 H
-ATOM 1047 H REX 1 11.641 9.281 19.301 1.00 0.00 0 H
-ATOM 1048 O REX 1 18.611 15.691 27.131 1.00 0.00 0 O
-ATOM 1049 H REX 1 17.901 15.571 26.431 1.00 0.00 0 H
-ATOM 1050 H REX 1 18.621 14.901 27.731 1.00 0.00 0 H
-ATOM 1051 O REX 1 6.720 13.911 34.861 1.00 0.00 0 O
-ATOM 1052 H REX 1 5.940 13.411 35.241 1.00 0.00 0 H
-ATOM 1053 H REX 1 6.690 14.861 35.171 1.00 0.00 0 H
-ATOM 1054 O REX 1 18.241 1.920 30.891 1.00 0.00 0 O
-ATOM 1055 H REX 1 18.201 1.020 31.331 1.00 0.00 0 H
-ATOM 1056 H REX 1 18.271 1.810 29.901 1.00 0.00 0 H
-ATOM 1057 O REX 1 4.280 4.240 23.821 1.00 0.00 0 O
-ATOM 1058 H REX 1 4.580 3.520 23.201 1.00 0.00 0 H
-ATOM 1059 H REX 1 3.890 3.840 24.651 1.00 0.00 0 H
-ATOM 1060 O REX 1 17.051 14.871 29.661 1.00 0.00 0 O
-ATOM 1061 H REX 1 16.121 14.621 29.391 1.00 0.00 0 H
-ATOM 1062 H REX 1 17.311 14.371 30.481 1.00 0.00 0 H
-ATOM 1063 O REX 1 3.170 5.470 31.421 1.00 0.00 0 O
-ATOM 1064 H REX 1 3.550 4.880 32.141 1.00 0.00 0 H
-ATOM 1065 H REX 1 3.570 5.210 30.541 1.00 0.00 0 H
-ATOM 1066 O REX 1 8.120 15.861 25.491 1.00 0.00 0 O
-ATOM 1067 H REX 1 8.440 15.961 24.551 1.00 0.00 0 H
-ATOM 1068 H REX 1 7.330 15.241 25.511 1.00 0.00 0 H
-ATOM 1069 O REX 1 14.241 2.140 29.741 1.00 0.00 0 O
-ATOM 1070 H REX 1 14.761 1.490 30.291 1.00 0.00 0 H
-ATOM 1071 H REX 1 13.751 2.770 30.351 1.00 0.00 0 H
-ATOM 1072 O REX 1 10.011 0.340 30.161 1.00 0.00 0 O
-ATOM 1073 H REX 1 9.381 39.620 29.851 1.00 0.00 0 H
-ATOM 1074 H REX 1 10.941 39.980 30.161 1.00 0.00 0 H
-ATOM 1075 O REX 1 7.700 13.301 21.631 1.00 0.00 0 O
-ATOM 1076 H REX 1 7.240 12.431 21.801 1.00 0.00 0 H
-ATOM 1077 H REX 1 8.610 13.271 22.041 1.00 0.00 0 H
-ATOM 1078 O REX 1 6.180 15.671 31.461 1.00 0.00 0 O
-ATOM 1079 H REX 1 6.130 16.491 32.031 1.00 0.00 0 H
-ATOM 1080 H REX 1 7.070 15.641 31.011 1.00 0.00 0 H
-ATOM 1081 O REX 1 13.521 0.520 20.301 1.00 0.00 0 O
-ATOM 1082 H REX 1 13.871 0.110 19.461 1.00 0.00 0 H
-ATOM 1083 H REX 1 12.621 0.140 20.501 1.00 0.00 0 H
-ATOM 1084 O REX 1 13.001 4.530 25.531 1.00 0.00 0 O
-ATOM 1085 H REX 1 12.411 5.330 25.571 1.00 0.00 0 H
-ATOM 1086 H REX 1 13.151 4.180 26.461 1.00 0.00 0 H
-ATOM 1087 O REX 1 15.931 2.210 27.441 1.00 0.00 0 O
-ATOM 1088 H REX 1 15.091 2.200 27.981 1.00 0.00 0 H
-ATOM 1089 H REX 1 15.951 3.040 26.881 1.00 0.00 0 H
-ATOM 1090 O REX 1 8.750 16.461 21.991 1.00 0.00 0 O
-ATOM 1091 H REX 1 7.980 16.111 21.451 1.00 0.00 0 H
-ATOM 1092 H REX 1 8.430 17.171 22.611 1.00 0.00 0 H
-ATOM 1093 O REX 1 17.551 6.070 39.551 1.00 0.00 0 O
-ATOM 1094 H REX 1 17.431 5.940 38.561 1.00 0.00 0 H
-ATOM 1095 H REX 1 17.251 5.260 0.041 1.00 0.00 0 H
-ATOM 1096 O REX 1 6.060 9.641 38.471 1.00 0.00 0 O
-ATOM 1097 H REX 1 6.130 10.481 37.931 1.00 0.00 0 H
-ATOM 1098 H REX 1 6.520 9.771 39.351 1.00 0.00 0 H
-ATOM 1099 O REX 1 18.421 17.671 0.831 1.00 0.00 0 O
-ATOM 1100 H REX 1 18.961 17.381 1.631 1.00 0.00 0 H
-ATOM 1101 H REX 1 18.721 18.571 0.541 1.00 0.00 0 H
-ATOM 1102 O REX 1 0.270 15.961 38.411 1.00 0.00 0 O
-ATOM 1103 H REX 1 0.080 15.001 38.621 1.00 0.00 0 H
-ATOM 1104 H REX 1 39.940 16.541 39.161 1.00 0.00 0 H
-ATOM 1105 O REX 1 15.251 9.991 39.141 1.00 0.00 0 O
-ATOM 1106 H REX 1 14.621 9.231 39.271 1.00 0.00 0 H
-ATOM 1107 H REX 1 15.731 10.171 0.001 1.00 0.00 0 H
-ATOM 1108 O REX 1 5.980 7.290 39.941 1.00 0.00 0 O
-ATOM 1109 H REX 1 6.220 7.980 39.261 1.00 0.00 0 H
-ATOM 1110 H REX 1 5.200 7.620 0.481 1.00 0.00 0 H
-ATOM 1111 O REX 1 8.650 3.480 39.191 1.00 0.00 0 O
-ATOM 1112 H REX 1 9.240 4.110 38.701 1.00 0.00 0 H
-ATOM 1113 H REX 1 8.840 2.540 38.901 1.00 0.00 0 H
-ATOM 1114 O REX 1 10.081 14.561 2.011 1.00 0.00 0 O
-ATOM 1115 H REX 1 9.621 15.281 1.491 1.00 0.00 0 H
-ATOM 1116 H REX 1 10.041 14.761 2.991 1.00 0.00 0 H
-ATOM 1117 O REX 1 3.210 9.431 39.661 1.00 0.00 0 O
-ATOM 1118 H REX 1 4.030 9.821 39.241 1.00 0.00 0 H
-ATOM 1119 H REX 1 2.940 8.611 39.171 1.00 0.00 0 H
-ATOM 1120 O REX 1 16.321 13.771 38.051 1.00 0.00 0 O
-ATOM 1121 H REX 1 16.001 14.711 37.951 1.00 0.00 0 H
-ATOM 1122 H REX 1 15.561 13.141 37.931 1.00 0.00 0 H
-ATOM 1123 O REX 1 4.640 17.431 0.471 1.00 0.00 0 O
-ATOM 1124 H REX 1 4.970 17.821 1.331 1.00 0.00 0 H
-ATOM 1125 H REX 1 5.400 17.361 39.821 1.00 0.00 0 H
-ATOM 1126 O REX 1 6.140 1.220 38.411 1.00 0.00 0 O
-ATOM 1127 H REX 1 7.120 1.000 38.481 1.00 0.00 0 H
-ATOM 1128 H REX 1 5.830 1.050 37.481 1.00 0.00 0 H
-ATOM 1129 O REX 1 14.341 11.881 37.651 1.00 0.00 0 O
-ATOM 1130 H REX 1 14.661 11.121 38.221 1.00 0.00 0 H
-ATOM 1131 H REX 1 13.421 12.151 37.951 1.00 0.00 0 H
-ATOM 1132 O REX 1 10.321 5.490 37.401 1.00 0.00 0 O
-ATOM 1133 H REX 1 9.911 6.310 37.011 1.00 0.00 0 H
-ATOM 1134 H REX 1 10.961 5.750 38.131 1.00 0.00 0 H
-ATOM 1135 O REX 1 18.571 8.330 1.011 1.00 0.00 0 O
-ATOM 1136 H REX 1 18.991 7.690 1.651 1.00 0.00 0 H
-ATOM 1137 H REX 1 18.191 7.820 0.231 1.00 0.00 0 H
-ATOM 1138 O REX 1 4.880 13.851 38.981 1.00 0.00 0 O
-ATOM 1139 H REX 1 4.010 13.701 39.451 1.00 0.00 0 H
-ATOM 1140 H REX 1 4.710 14.111 38.031 1.00 0.00 0 H
-ATOM 1141 O REX 1 13.901 5.750 38.021 1.00 0.00 0 O
-ATOM 1142 H REX 1 13.361 5.540 38.831 1.00 0.00 0 H
-ATOM 1143 H REX 1 14.811 5.340 38.111 1.00 0.00 0 H
-ATOM 1144 O REX 1 15.401 2.740 38.491 1.00 0.00 0 O
-ATOM 1145 H REX 1 14.791 1.990 38.721 1.00 0.00 0 H
-ATOM 1146 H REX 1 15.621 3.260 39.321 1.00 0.00 0 H
-ATOM 1147 O REX 1 13.031 8.380 37.661 1.00 0.00 0 O
-ATOM 1148 H REX 1 13.371 7.450 37.811 1.00 0.00 0 H
-ATOM 1149 H REX 1 13.211 8.650 36.711 1.00 0.00 0 H
-ATOM 1150 O REX 1 8.150 5.720 0.491 1.00 0.00 0 O
-ATOM 1151 H REX 1 8.220 4.830 0.031 1.00 0.00 0 H
-ATOM 1152 H REX 1 7.210 6.060 0.411 1.00 0.00 0 H
-ATOM 1153 O REX 1 4.730 5.000 39.151 1.00 0.00 0 O
-ATOM 1154 H REX 1 5.340 5.800 39.191 1.00 0.00 0 H
-ATOM 1155 H REX 1 3.780 5.310 39.221 1.00 0.00 0 H
-ATOM 1156 O REX 1 9.030 0.860 38.571 1.00 0.00 0 O
-ATOM 1157 H REX 1 9.540 0.870 37.711 1.00 0.00 0 H
-ATOM 1158 H REX 1 9.590 0.440 39.281 1.00 0.00 0 H
-ATOM 1159 O REX 1 17.261 1.350 2.471 1.00 0.00 0 O
-ATOM 1160 H REX 1 17.991 1.180 1.801 1.00 0.00 0 H
-ATOM 1161 H REX 1 16.951 0.480 2.851 1.00 0.00 0 H
-ATOM 1162 O REX 1 6.720 16.161 38.781 1.00 0.00 0 O
-ATOM 1163 H REX 1 6.810 16.261 37.791 1.00 0.00 0 H
-ATOM 1164 H REX 1 6.320 15.271 38.991 1.00 0.00 0 H
-ATOM 1165 O REX 1 11.941 16.121 37.551 1.00 0.00 0 O
-ATOM 1166 H REX 1 12.001 15.191 37.921 1.00 0.00 0 H
-ATOM 1167 H REX 1 11.351 16.121 36.751 1.00 0.00 0 H
-ATOM 1168 O REX 1 15.041 16.071 37.681 1.00 0.00 0 O
-ATOM 1169 H REX 1 14.121 16.441 37.751 1.00 0.00 0 H
-ATOM 1170 H REX 1 15.421 16.271 36.781 1.00 0.00 0 H
-ATOM 1171 O REX 1 11.831 13.351 38.431 1.00 0.00 0 O
-ATOM 1172 H REX 1 10.841 13.241 38.451 1.00 0.00 0 H
-ATOM 1173 H REX 1 12.171 13.501 39.361 1.00 0.00 0 H
-ATOM 1174 O REX 1 12.251 3.250 1.731 1.00 0.00 0 O
-ATOM 1175 H REX 1 12.901 2.510 1.621 1.00 0.00 0 H
-ATOM 1176 H REX 1 12.451 3.750 2.571 1.00 0.00 0 H
-ATOM 1177 O REX 1 8.590 13.741 37.401 1.00 0.00 0 O
-ATOM 1178 H REX 1 8.130 13.891 38.281 1.00 0.00 0 H
-ATOM 1179 H REX 1 9.030 14.591 37.101 1.00 0.00 0 H
-ATOM 1180 O REX 1 10.831 9.841 38.111 1.00 0.00 0 O
-ATOM 1181 H REX 1 10.601 10.371 37.291 1.00 0.00 0 H
-ATOM 1182 H REX 1 11.641 9.281 37.921 1.00 0.00 0 H
-ATOM 1183 O REX 1 13.521 0.520 38.921 1.00 0.00 0 O
-ATOM 1184 H REX 1 13.871 0.110 38.081 1.00 0.00 0 H
-ATOM 1185 H REX 1 12.621 0.140 39.121 1.00 0.00 0 H
-ATOM 1186 O REX 1 8.750 16.461 0.611 1.00 0.00 0 O
-ATOM 1187 H REX 1 7.980 16.111 0.071 1.00 0.00 0 H
-ATOM 1188 H REX 1 8.430 17.171 1.231 1.00 0.00 0 H
-ATOM 1189 O REX 1 5.690 31.371 11.651 1.00 0.00 0 O
-ATOM 1190 H REX 1 4.760 31.301 11.281 1.00 0.00 0 H
-ATOM 1191 H REX 1 5.800 32.261 12.091 1.00 0.00 0 H
-ATOM 1192 O REX 1 15.551 33.731 7.030 1.00 0.00 0 O
-ATOM 1193 H REX 1 14.981 33.571 7.840 1.00 0.00 0 H
-ATOM 1194 H REX 1 14.961 33.831 6.230 1.00 0.00 0 H
-ATOM 1195 O REX 1 17.431 24.801 8.560 1.00 0.00 0 O
-ATOM 1196 H REX 1 17.761 25.741 8.560 1.00 0.00 0 H
-ATOM 1197 H REX 1 17.941 24.261 9.220 1.00 0.00 0 H
-ATOM 1198 O REX 1 11.351 25.651 7.170 1.00 0.00 0 O
-ATOM 1199 H REX 1 11.921 26.431 6.920 1.00 0.00 0 H
-ATOM 1200 H REX 1 10.751 25.911 7.930 1.00 0.00 0 H
-ATOM 1201 O REX 1 17.551 24.691 2.310 1.00 0.00 0 O
-ATOM 1202 H REX 1 17.431 24.561 1.320 1.00 0.00 0 H
-ATOM 1203 H REX 1 17.251 23.881 2.800 1.00 0.00 0 H
-ATOM 1204 O REX 1 7.680 30.061 10.231 1.00 0.00 0 O
-ATOM 1205 H REX 1 6.900 30.231 10.831 1.00 0.00 0 H
-ATOM 1206 H REX 1 8.020 30.931 9.871 1.00 0.00 0 H
-ATOM 1207 O REX 1 8.500 26.601 18.231 1.00 0.00 0 O
-ATOM 1208 H REX 1 8.460 27.361 18.881 1.00 0.00 0 H
-ATOM 1209 H REX 1 8.720 26.961 17.321 1.00 0.00 0 H
-ATOM 1210 O REX 1 6.850 28.741 6.650 1.00 0.00 0 O
-ATOM 1211 H REX 1 7.540 28.581 7.350 1.00 0.00 0 H
-ATOM 1212 H REX 1 6.120 29.311 7.030 1.00 0.00 0 H
-ATOM 1213 O REX 1 6.860 30.231 18.031 1.00 0.00 0 O
-ATOM 1214 H REX 1 7.460 31.021 18.171 1.00 0.00 0 H
-ATOM 1215 H REX 1 6.000 30.541 17.621 1.00 0.00 0 H
-ATOM 1216 O REX 1 14.601 33.671 13.391 1.00 0.00 0 O
-ATOM 1217 H REX 1 14.841 34.611 13.651 1.00 0.00 0 H
-ATOM 1218 H REX 1 14.441 33.131 14.211 1.00 0.00 0 H
-ATOM 1219 O REX 1 4.380 22.541 14.991 1.00 0.00 0 O
-ATOM 1220 H REX 1 5.200 21.981 15.081 1.00 0.00 0 H
-ATOM 1221 H REX 1 3.570 21.961 15.031 1.00 0.00 0 H
-ATOM 1222 O REX 1 16.031 23.091 7.370 1.00 0.00 0 O
-ATOM 1223 H REX 1 15.291 23.551 6.870 1.00 0.00 0 H
-ATOM 1224 H REX 1 16.541 23.771 7.900 1.00 0.00 0 H
-ATOM 1225 O REX 1 11.271 32.031 16.901 1.00 0.00 0 O
-ATOM 1226 H REX 1 11.741 32.031 17.781 1.00 0.00 0 H
-ATOM 1227 H REX 1 10.791 31.161 16.791 1.00 0.00 0 H
-ATOM 1228 O REX 1 2.300 32.961 5.380 1.00 0.00 0 O
-ATOM 1229 H REX 1 2.040 33.921 5.380 1.00 0.00 0 H
-ATOM 1230 H REX 1 1.590 32.421 5.830 1.00 0.00 0 H
-ATOM 1231 O REX 1 6.200 36.481 14.391 1.00 0.00 0 O
-ATOM 1232 H REX 1 5.280 36.311 14.741 1.00 0.00 0 H
-ATOM 1233 H REX 1 6.480 37.401 14.651 1.00 0.00 0 H
-ATOM 1234 O REX 1 6.060 28.261 1.230 1.00 0.00 0 O
-ATOM 1235 H REX 1 6.130 29.101 0.690 1.00 0.00 0 H
-ATOM 1236 H REX 1 6.520 28.391 2.110 1.00 0.00 0 H
-ATOM 1237 O REX 1 15.941 19.761 14.801 1.00 0.00 0 O
-ATOM 1238 H REX 1 15.761 20.431 14.081 1.00 0.00 0 H
-ATOM 1239 H REX 1 15.911 20.221 15.691 1.00 0.00 0 H
-ATOM 1240 O REX 1 18.421 36.291 3.590 1.00 0.00 0 O
-ATOM 1241 H REX 1 18.961 36.001 4.390 1.00 0.00 0 H
-ATOM 1242 H REX 1 18.721 37.191 3.300 1.00 0.00 0 H
-ATOM 1243 O REX 1 16.891 27.841 6.120 1.00 0.00 0 O
-ATOM 1244 H REX 1 17.841 27.551 6.200 1.00 0.00 0 H
-ATOM 1245 H REX 1 16.811 28.491 5.370 1.00 0.00 0 H
-ATOM 1246 O REX 1 16.411 29.701 4.320 1.00 0.00 0 O
-ATOM 1247 H REX 1 17.271 29.721 3.800 1.00 0.00 0 H
-ATOM 1248 H REX 1 16.551 30.171 5.200 1.00 0.00 0 H
-ATOM 1249 O REX 1 6.130 32.271 7.260 1.00 0.00 0 O
-ATOM 1250 H REX 1 5.640 31.401 7.350 1.00 0.00 0 H
-ATOM 1251 H REX 1 5.900 32.701 6.390 1.00 0.00 0 H
-ATOM 1252 O REX 1 12.931 30.901 14.231 1.00 0.00 0 O
-ATOM 1253 H REX 1 13.301 30.171 13.651 1.00 0.00 0 H
-ATOM 1254 H REX 1 13.451 30.951 15.081 1.00 0.00 0 H
-ATOM 1255 O REX 1 8.090 18.661 5.020 1.00 0.00 0 O
-ATOM 1256 H REX 1 8.490 19.571 4.930 1.00 0.00 0 H
-ATOM 1257 H REX 1 7.090 18.741 5.080 1.00 0.00 0 H
-ATOM 1258 O REX 1 15.251 28.611 1.900 1.00 0.00 0 O
-ATOM 1259 H REX 1 14.621 27.851 2.030 1.00 0.00 0 H
-ATOM 1260 H REX 1 15.731 28.791 2.760 1.00 0.00 0 H
-ATOM 1261 O REX 1 11.871 36.541 16.161 1.00 0.00 0 O
-ATOM 1262 H REX 1 12.111 37.141 15.401 1.00 0.00 0 H
-ATOM 1263 H REX 1 11.941 35.591 15.861 1.00 0.00 0 H
-ATOM 1264 O REX 1 14.661 32.791 9.531 1.00 0.00 0 O
-ATOM 1265 H REX 1 14.071 32.851 10.331 1.00 0.00 0 H
-ATOM 1266 H REX 1 14.511 31.911 9.071 1.00 0.00 0 H
-ATOM 1267 O REX 1 16.671 35.761 5.720 1.00 0.00 0 O
-ATOM 1268 H REX 1 16.261 35.531 4.840 1.00 0.00 0 H
-ATOM 1269 H REX 1 16.491 35.021 6.370 1.00 0.00 0 H
-ATOM 1270 O REX 1 5.980 25.911 2.700 1.00 0.00 0 O
-ATOM 1271 H REX 1 6.220 26.601 2.020 1.00 0.00 0 H
-ATOM 1272 H REX 1 5.200 26.241 3.240 1.00 0.00 0 H
-ATOM 1273 O REX 1 12.811 22.071 9.441 1.00 0.00 0 O
-ATOM 1274 H REX 1 11.951 21.571 9.311 1.00 0.00 0 H
-ATOM 1275 H REX 1 13.431 21.531 10.001 1.00 0.00 0 H
-ATOM 1276 O REX 1 15.761 35.241 3.070 1.00 0.00 0 O
-ATOM 1277 H REX 1 16.651 35.701 3.100 1.00 0.00 0 H
-ATOM 1278 H REX 1 15.551 35.001 2.120 1.00 0.00 0 H
-ATOM 1279 O REX 1 8.070 24.671 14.651 1.00 0.00 0 O
-ATOM 1280 H REX 1 7.600 24.641 15.541 1.00 0.00 0 H
-ATOM 1281 H REX 1 7.560 24.121 13.991 1.00 0.00 0 H
-ATOM 1282 O REX 1 13.941 23.311 16.741 1.00 0.00 0 O
-ATOM 1283 H REX 1 13.741 23.741 17.621 1.00 0.00 0 H
-ATOM 1284 H REX 1 14.721 22.691 16.831 1.00 0.00 0 H
-ATOM 1285 O REX 1 9.731 27.521 15.721 1.00 0.00 0 O
-ATOM 1286 H REX 1 10.191 26.681 15.431 1.00 0.00 0 H
-ATOM 1287 H REX 1 9.171 27.861 14.971 1.00 0.00 0 H
-ATOM 1288 O REX 1 9.911 22.721 12.421 1.00 0.00 0 O
-ATOM 1289 H REX 1 9.141 23.061 12.961 1.00 0.00 0 H
-ATOM 1290 H REX 1 9.571 22.211 11.631 1.00 0.00 0 H
-ATOM 1291 O REX 1 10.411 25.631 4.290 1.00 0.00 0 O
-ATOM 1292 H REX 1 10.671 25.591 5.250 1.00 0.00 0 H
-ATOM 1293 H REX 1 9.561 25.121 4.150 1.00 0.00 0 H
-ATOM 1294 O REX 1 8.650 22.101 1.950 1.00 0.00 0 O
-ATOM 1295 H REX 1 9.240 22.731 1.460 1.00 0.00 0 H
-ATOM 1296 H REX 1 8.840 21.161 1.660 1.00 0.00 0 H
-ATOM 1297 O REX 1 17.191 24.471 18.311 1.00 0.00 0 O
-ATOM 1298 H REX 1 16.931 25.361 17.951 1.00 0.00 0 H
-ATOM 1299 H REX 1 17.171 23.791 17.581 1.00 0.00 0 H
-ATOM 1300 O REX 1 13.621 30.061 5.450 1.00 0.00 0 O
-ATOM 1301 H REX 1 14.451 29.771 4.970 1.00 0.00 0 H
-ATOM 1302 H REX 1 13.131 30.731 4.890 1.00 0.00 0 H
-ATOM 1303 O REX 1 5.500 20.581 8.850 1.00 0.00 0 O
-ATOM 1304 H REX 1 5.450 20.531 9.850 1.00 0.00 0 H
-ATOM 1305 H REX 1 5.520 21.541 8.560 1.00 0.00 0 H
-ATOM 1306 O REX 1 10.081 33.181 4.770 1.00 0.00 0 O
-ATOM 1307 H REX 1 9.621 33.901 4.250 1.00 0.00 0 H
-ATOM 1308 H REX 1 10.041 33.381 5.750 1.00 0.00 0 H
-ATOM 1309 O REX 1 3.510 36.631 8.530 1.00 0.00 0 O
-ATOM 1310 H REX 1 4.010 35.771 8.590 1.00 0.00 0 H
-ATOM 1311 H REX 1 4.160 37.401 8.500 1.00 0.00 0 H
-ATOM 1312 O REX 1 17.951 29.281 8.730 1.00 0.00 0 O
-ATOM 1313 H REX 1 17.331 29.131 7.970 1.00 0.00 0 H
-ATOM 1314 H REX 1 17.431 29.391 9.580 1.00 0.00 0 H
-ATOM 1315 O REX 1 12.271 34.121 15.061 1.00 0.00 0 O
-ATOM 1316 H REX 1 12.331 33.351 15.701 1.00 0.00 0 H
-ATOM 1317 H REX 1 11.751 33.861 14.261 1.00 0.00 0 H
-ATOM 1318 O REX 1 3.210 28.051 2.420 1.00 0.00 0 O
-ATOM 1319 H REX 1 4.030 28.441 2.000 1.00 0.00 0 H
-ATOM 1320 H REX 1 2.940 27.231 1.930 1.00 0.00 0 H
-ATOM 1321 O REX 1 14.581 25.971 7.280 1.00 0.00 0 O
-ATOM 1322 H REX 1 14.531 25.321 8.030 1.00 0.00 0 H
-ATOM 1323 H REX 1 15.381 26.561 7.410 1.00 0.00 0 H
-ATOM 1324 O REX 1 4.610 31.281 17.271 1.00 0.00 0 O
-ATOM 1325 H REX 1 4.110 31.291 16.411 1.00 0.00 0 H
-ATOM 1326 H REX 1 3.980 31.101 18.031 1.00 0.00 0 H
-ATOM 1327 O REX 1 11.111 36.381 2.370 1.00 0.00 0 O
-ATOM 1328 H REX 1 10.511 35.761 2.870 1.00 0.00 0 H
-ATOM 1329 H REX 1 11.421 35.941 1.520 1.00 0.00 0 H
-ATOM 1330 O REX 1 16.321 32.391 0.810 1.00 0.00 0 O
-ATOM 1331 H REX 1 16.001 33.331 0.710 1.00 0.00 0 H
-ATOM 1332 H REX 1 15.561 31.761 0.690 1.00 0.00 0 H
-ATOM 1333 O REX 1 4.640 36.051 3.230 1.00 0.00 0 O
-ATOM 1334 H REX 1 4.970 36.441 4.090 1.00 0.00 0 H
-ATOM 1335 H REX 1 5.400 35.981 2.580 1.00 0.00 0 H
-ATOM 1336 O REX 1 14.001 19.691 4.260 1.00 0.00 0 O
-ATOM 1337 H REX 1 13.761 19.321 3.360 1.00 0.00 0 H
-ATOM 1338 H REX 1 14.991 19.851 4.300 1.00 0.00 0 H
-ATOM 1339 O REX 1 2.490 36.471 12.411 1.00 0.00 0 O
-ATOM 1340 H REX 1 3.060 35.821 12.911 1.00 0.00 0 H
-ATOM 1341 H REX 1 2.330 36.141 11.481 1.00 0.00 0 H
-ATOM 1342 O REX 1 9.401 35.601 9.040 1.00 0.00 0 O
-ATOM 1343 H REX 1 10.201 35.031 9.250 1.00 0.00 0 H
-ATOM 1344 H REX 1 8.911 35.201 8.270 1.00 0.00 0 H
-ATOM 1345 O REX 1 3.820 25.621 4.800 1.00 0.00 0 O
-ATOM 1346 H REX 1 4.270 24.721 4.770 1.00 0.00 0 H
-ATOM 1347 H REX 1 2.880 25.511 5.130 1.00 0.00 0 H
-ATOM 1348 O REX 1 15.471 20.841 17.291 1.00 0.00 0 O
-ATOM 1349 H REX 1 15.421 21.211 18.211 1.00 0.00 0 H
-ATOM 1350 H REX 1 14.751 20.151 17.171 1.00 0.00 0 H
-ATOM 1351 O REX 1 6.140 19.841 1.170 1.00 0.00 0 O
-ATOM 1352 H REX 1 7.120 19.621 1.240 1.00 0.00 0 H
-ATOM 1353 H REX 1 5.830 19.671 0.240 1.00 0.00 0 H
-ATOM 1354 O REX 1 7.810 21.261 17.491 1.00 0.00 0 O
-ATOM 1355 H REX 1 8.480 20.651 17.921 1.00 0.00 0 H
-ATOM 1356 H REX 1 7.080 21.451 18.141 1.00 0.00 0 H
-ATOM 1357 O REX 1 8.880 33.761 11.951 1.00 0.00 0 O
-ATOM 1358 H REX 1 8.650 33.511 11.011 1.00 0.00 0 H
-ATOM 1359 H REX 1 9.490 33.071 12.341 1.00 0.00 0 H
-ATOM 1360 O REX 1 13.511 24.521 14.331 1.00 0.00 0 O
-ATOM 1361 H REX 1 13.791 24.091 15.181 1.00 0.00 0 H
-ATOM 1362 H REX 1 13.761 25.481 14.341 1.00 0.00 0 H
-ATOM 1363 O REX 1 8.030 32.641 9.240 1.00 0.00 0 O
-ATOM 1364 H REX 1 8.930 32.781 8.820 1.00 0.00 0 H
-ATOM 1365 H REX 1 7.320 32.661 8.530 1.00 0.00 0 H
-ATOM 1366 O REX 1 9.220 23.651 8.990 1.00 0.00 0 O
-ATOM 1367 H REX 1 8.970 23.561 8.030 1.00 0.00 0 H
-ATOM 1368 H REX 1 9.700 22.831 9.300 1.00 0.00 0 H
-ATOM 1369 O REX 1 5.390 19.261 5.120 1.00 0.00 0 O
-ATOM 1370 H REX 1 4.580 19.271 5.700 1.00 0.00 0 H
-ATOM 1371 H REX 1 5.420 20.091 4.570 1.00 0.00 0 H
-ATOM 1372 O REX 1 14.341 30.501 0.410 1.00 0.00 0 O
-ATOM 1373 H REX 1 14.661 29.741 0.980 1.00 0.00 0 H
-ATOM 1374 H REX 1 13.421 30.771 0.710 1.00 0.00 0 H
-ATOM 1375 O REX 1 9.351 20.981 4.800 1.00 0.00 0 O
-ATOM 1376 H REX 1 8.871 21.391 4.020 1.00 0.00 0 H
-ATOM 1377 H REX 1 10.341 20.961 4.610 1.00 0.00 0 H
-ATOM 1378 O REX 1 10.761 25.451 14.641 1.00 0.00 0 O
-ATOM 1379 H REX 1 9.961 24.841 14.671 1.00 0.00 0 H
-ATOM 1380 H REX 1 11.571 24.921 14.401 1.00 0.00 0 H
-ATOM 1381 O REX 1 12.271 34.321 7.930 1.00 0.00 0 O
-ATOM 1382 H REX 1 12.481 35.061 7.280 1.00 0.00 0 H
-ATOM 1383 H REX 1 12.951 34.321 8.660 1.00 0.00 0 H
-ATOM 1384 O REX 1 4.590 30.141 7.410 1.00 0.00 0 O
-ATOM 1385 H REX 1 3.880 29.871 8.060 1.00 0.00 0 H
-ATOM 1386 H REX 1 4.330 29.861 6.480 1.00 0.00 0 H
-ATOM 1387 O REX 1 12.711 36.591 5.910 1.00 0.00 0 O
-ATOM 1388 H REX 1 13.151 37.231 5.270 1.00 0.00 0 H
-ATOM 1389 H REX 1 12.211 37.111 6.610 1.00 0.00 0 H
-ATOM 1390 O REX 1 10.321 24.111 0.160 1.00 0.00 0 O
-ATOM 1391 H REX 1 9.911 24.931 39.770 1.00 0.00 0 H
-ATOM 1392 H REX 1 10.961 24.371 0.890 1.00 0.00 0 H
-ATOM 1393 O REX 1 5.610 20.841 11.471 1.00 0.00 0 O
-ATOM 1394 H REX 1 5.990 20.001 11.841 1.00 0.00 0 H
-ATOM 1395 H REX 1 4.730 21.031 11.911 1.00 0.00 0 H
-ATOM 1396 O REX 1 8.660 23.161 6.420 1.00 0.00 0 O
-ATOM 1397 H REX 1 8.340 23.881 5.800 1.00 0.00 0 H
-ATOM 1398 H REX 1 8.900 22.351 5.890 1.00 0.00 0 H
-ATOM 1399 O REX 1 10.171 19.011 7.530 1.00 0.00 0 O
-ATOM 1400 H REX 1 9.451 19.061 6.840 1.00 0.00 0 H
-ATOM 1401 H REX 1 9.931 18.321 8.220 1.00 0.00 0 H
-ATOM 1402 O REX 1 14.291 30.351 8.670 1.00 0.00 0 O
-ATOM 1403 H REX 1 13.741 29.511 8.600 1.00 0.00 0 H
-ATOM 1404 H REX 1 14.551 30.641 7.750 1.00 0.00 0 H
-ATOM 1405 O REX 1 14.661 24.521 9.921 1.00 0.00 0 O
-ATOM 1406 H REX 1 14.361 23.571 9.991 1.00 0.00 0 H
-ATOM 1407 H REX 1 15.391 24.681 10.581 1.00 0.00 0 H
-ATOM 1408 O REX 1 18.571 26.951 3.770 1.00 0.00 0 O
-ATOM 1409 H REX 1 18.991 26.311 4.410 1.00 0.00 0 H
-ATOM 1410 H REX 1 18.191 26.441 2.990 1.00 0.00 0 H
-ATOM 1411 O REX 1 4.880 32.471 1.740 1.00 0.00 0 O
-ATOM 1412 H REX 1 4.010 32.321 2.210 1.00 0.00 0 H
-ATOM 1413 H REX 1 4.710 32.731 0.790 1.00 0.00 0 H
-ATOM 1414 O REX 1 16.641 31.421 6.570 1.00 0.00 0 O
-ATOM 1415 H REX 1 17.631 31.501 6.710 1.00 0.00 0 H
-ATOM 1416 H REX 1 16.191 32.261 6.880 1.00 0.00 0 H
-ATOM 1417 O REX 1 13.901 24.371 0.780 1.00 0.00 0 O
-ATOM 1418 H REX 1 13.361 24.161 1.590 1.00 0.00 0 H
-ATOM 1419 H REX 1 14.811 23.961 0.870 1.00 0.00 0 H
-ATOM 1420 O REX 1 5.270 21.181 3.280 1.00 0.00 0 O
-ATOM 1421 H REX 1 5.540 20.591 2.530 1.00 0.00 0 H
-ATOM 1422 H REX 1 5.270 22.131 2.970 1.00 0.00 0 H
-ATOM 1423 O REX 1 17.541 30.851 15.881 1.00 0.00 0 O
-ATOM 1424 H REX 1 18.451 30.461 15.751 1.00 0.00 0 H
-ATOM 1425 H REX 1 17.621 31.811 16.121 1.00 0.00 0 H
-ATOM 1426 O REX 1 10.641 32.091 13.401 1.00 0.00 0 O
-ATOM 1427 H REX 1 9.841 31.861 13.951 1.00 0.00 0 H
-ATOM 1428 H REX 1 11.471 31.831 13.891 1.00 0.00 0 H
-ATOM 1429 O REX 1 15.921 34.911 16.251 1.00 0.00 0 O
-ATOM 1430 H REX 1 16.191 35.251 15.351 1.00 0.00 0 H
-ATOM 1431 H REX 1 16.711 34.531 16.711 1.00 0.00 0 H
-ATOM 1432 O REX 1 11.111 30.571 11.001 1.00 0.00 0 O
-ATOM 1433 H REX 1 10.711 31.011 11.811 1.00 0.00 0 H
-ATOM 1434 H REX 1 10.701 30.941 10.171 1.00 0.00 0 H
-ATOM 1435 O REX 1 16.381 29.611 10.791 1.00 0.00 0 O
-ATOM 1436 H REX 1 16.431 30.421 11.381 1.00 0.00 0 H
-ATOM 1437 H REX 1 15.521 29.631 10.281 1.00 0.00 0 H
-ATOM 1438 O REX 1 9.150 19.511 14.021 1.00 0.00 0 O
-ATOM 1439 H REX 1 9.400 19.311 13.071 1.00 0.00 0 H
-ATOM 1440 H REX 1 9.870 20.071 14.441 1.00 0.00 0 H
-ATOM 1441 O REX 1 9.801 29.781 17.191 1.00 0.00 0 O
-ATOM 1442 H REX 1 8.811 29.841 17.291 1.00 0.00 0 H
-ATOM 1443 H REX 1 10.031 28.981 16.631 1.00 0.00 0 H
-ATOM 1444 O REX 1 7.050 29.121 3.680 1.00 0.00 0 O
-ATOM 1445 H REX 1 6.910 29.191 4.670 1.00 0.00 0 H
-ATOM 1446 H REX 1 7.890 28.611 3.500 1.00 0.00 0 H
-ATOM 1447 O REX 1 4.100 26.751 12.511 1.00 0.00 0 O
-ATOM 1448 H REX 1 4.960 26.871 13.011 1.00 0.00 0 H
-ATOM 1449 H REX 1 3.680 25.881 12.781 1.00 0.00 0 H
-ATOM 1450 O REX 1 12.741 22.481 12.621 1.00 0.00 0 O
-ATOM 1451 H REX 1 12.951 23.221 13.261 1.00 0.00 0 H
-ATOM 1452 H REX 1 11.851 22.651 12.191 1.00 0.00 0 H
-ATOM 1453 O REX 1 3.670 29.621 5.010 1.00 0.00 0 O
-ATOM 1454 H REX 1 3.600 30.451 4.450 1.00 0.00 0 H
-ATOM 1455 H REX 1 3.710 28.821 4.410 1.00 0.00 0 H
-ATOM 1456 O REX 1 5.660 23.991 8.650 1.00 0.00 0 O
-ATOM 1457 H REX 1 5.780 24.651 7.910 1.00 0.00 0 H
-ATOM 1458 H REX 1 6.120 24.331 9.480 1.00 0.00 0 H
-ATOM 1459 O REX 1 12.521 32.101 3.880 1.00 0.00 0 O
-ATOM 1460 H REX 1 13.021 32.871 4.280 1.00 0.00 0 H
-ATOM 1461 H REX 1 11.571 32.121 4.200 1.00 0.00 0 H
-ATOM 1462 O REX 1 12.721 33.071 11.421 1.00 0.00 0 O
-ATOM 1463 H REX 1 13.191 33.201 12.291 1.00 0.00 0 H
-ATOM 1464 H REX 1 12.061 32.331 11.511 1.00 0.00 0 H
-ATOM 1465 O REX 1 15.821 25.011 4.720 1.00 0.00 0 O
-ATOM 1466 H REX 1 15.511 25.621 5.450 1.00 0.00 0 H
-ATOM 1467 H REX 1 16.321 25.531 4.030 1.00 0.00 0 H
-ATOM 1468 O REX 1 3.540 33.721 13.291 1.00 0.00 0 O
-ATOM 1469 H REX 1 3.330 33.281 12.421 1.00 0.00 0 H
-ATOM 1470 H REX 1 4.510 33.981 13.321 1.00 0.00 0 H
-ATOM 1471 O REX 1 4.020 26.131 15.981 1.00 0.00 0 O
-ATOM 1472 H REX 1 4.700 26.681 15.511 1.00 0.00 0 H
-ATOM 1473 H REX 1 4.420 25.251 16.251 1.00 0.00 0 H
-ATOM 1474 O REX 1 15.871 26.411 16.701 1.00 0.00 0 O
-ATOM 1475 H REX 1 14.951 26.791 16.651 1.00 0.00 0 H
-ATOM 1476 H REX 1 16.471 26.881 16.051 1.00 0.00 0 H
-ATOM 1477 O REX 1 10.131 19.671 17.701 1.00 0.00 0 O
-ATOM 1478 H REX 1 10.191 20.521 17.181 1.00 0.00 0 H
-ATOM 1479 H REX 1 10.451 18.911 17.131 1.00 0.00 0 H
-ATOM 1480 O REX 1 5.040 19.121 17.401 1.00 0.00 0 O
-ATOM 1481 H REX 1 4.620 18.551 16.701 1.00 0.00 0 H
-ATOM 1482 H REX 1 4.380 19.811 17.721 1.00 0.00 0 H
-ATOM 1483 O REX 1 5.730 27.321 10.291 1.00 0.00 0 O
-ATOM 1484 H REX 1 6.170 28.211 10.201 1.00 0.00 0 H
-ATOM 1485 H REX 1 5.100 27.321 11.061 1.00 0.00 0 H
-ATOM 1486 O REX 1 13.601 27.241 10.451 1.00 0.00 0 O
-ATOM 1487 H REX 1 12.851 27.241 9.791 1.00 0.00 0 H
-ATOM 1488 H REX 1 13.971 26.321 10.541 1.00 0.00 0 H
-ATOM 1489 O REX 1 12.091 23.871 2.750 1.00 0.00 0 O
-ATOM 1490 H REX 1 12.221 23.031 3.290 1.00 0.00 0 H
-ATOM 1491 H REX 1 11.801 24.611 3.350 1.00 0.00 0 H
-ATOM 1492 O REX 1 3.070 20.751 12.311 1.00 0.00 0 O
-ATOM 1493 H REX 1 2.840 21.121 13.211 1.00 0.00 0 H
-ATOM 1494 H REX 1 2.770 19.801 12.251 1.00 0.00 0 H
-ATOM 1495 O REX 1 7.320 24.961 10.641 1.00 0.00 0 O
-ATOM 1496 H REX 1 7.910 24.701 9.881 1.00 0.00 0 H
-ATOM 1497 H REX 1 7.040 25.921 10.531 1.00 0.00 0 H
-ATOM 1498 O REX 1 17.281 27.971 18.541 1.00 0.00 0 O
-ATOM 1499 H REX 1 16.821 27.901 17.651 1.00 0.00 0 H
-ATOM 1500 H REX 1 16.661 28.411 19.201 1.00 0.00 0 H
-ATOM 1501 O REX 1 16.221 22.291 3.740 1.00 0.00 0 O
-ATOM 1502 H REX 1 16.241 21.531 4.380 1.00 0.00 0 H
-ATOM 1503 H REX 1 15.741 23.061 4.140 1.00 0.00 0 H
-ATOM 1504 O REX 1 10.231 26.281 9.661 1.00 0.00 0 O
-ATOM 1505 H REX 1 10.381 26.491 10.621 1.00 0.00 0 H
-ATOM 1506 H REX 1 9.931 25.331 9.571 1.00 0.00 0 H
-ATOM 1507 O REX 1 9.801 34.351 17.001 1.00 0.00 0 O
-ATOM 1508 H REX 1 9.601 34.791 16.121 1.00 0.00 0 H
-ATOM 1509 H REX 1 10.191 33.441 16.841 1.00 0.00 0 H
-ATOM 1510 O REX 1 18.591 33.801 16.051 1.00 0.00 0 O
-ATOM 1511 H REX 1 18.731 34.071 15.101 1.00 0.00 0 H
-ATOM 1512 H REX 1 19.421 34.021 16.581 1.00 0.00 0 H
-ATOM 1513 O REX 1 3.500 27.601 18.041 1.00 0.00 0 O
-ATOM 1514 H REX 1 4.260 28.041 18.521 1.00 0.00 0 H
-ATOM 1515 H REX 1 3.850 27.131 17.221 1.00 0.00 0 H
-ATOM 1516 O REX 1 15.401 21.361 1.250 1.00 0.00 0 O
-ATOM 1517 H REX 1 14.791 20.611 1.480 1.00 0.00 0 H
-ATOM 1518 H REX 1 15.621 21.881 2.080 1.00 0.00 0 H
-ATOM 1519 O REX 1 13.031 27.001 0.420 1.00 0.00 0 O
-ATOM 1520 H REX 1 13.371 26.071 0.570 1.00 0.00 0 H
-ATOM 1521 H REX 1 13.211 27.271 39.470 1.00 0.00 0 H
-ATOM 1522 O REX 1 10.681 31.951 8.490 1.00 0.00 0 O
-ATOM 1523 H REX 1 10.751 31.111 7.940 1.00 0.00 0 H
-ATOM 1524 H REX 1 11.301 32.641 8.130 1.00 0.00 0 H
-ATOM 1525 O REX 1 3.190 26.721 9.491 1.00 0.00 0 O
-ATOM 1526 H REX 1 4.120 27.081 9.541 1.00 0.00 0 H
-ATOM 1527 H REX 1 3.130 25.871 10.011 1.00 0.00 0 H
-ATOM 1528 O REX 1 3.390 23.711 10.061 1.00 0.00 0 O
-ATOM 1529 H REX 1 2.870 22.881 9.891 1.00 0.00 0 H
-ATOM 1530 H REX 1 4.160 23.761 9.421 1.00 0.00 0 H
-ATOM 1531 O REX 1 5.110 22.771 18.081 1.00 0.00 0 O
-ATOM 1532 H REX 1 4.930 23.221 18.961 1.00 0.00 0 H
-ATOM 1533 H REX 1 5.530 23.421 17.451 1.00 0.00 0 H
-ATOM 1534 O REX 1 11.381 22.421 16.781 1.00 0.00 0 O
-ATOM 1535 H REX 1 10.931 23.051 17.421 1.00 0.00 0 H
-ATOM 1536 H REX 1 12.311 22.731 16.611 1.00 0.00 0 H
-ATOM 1537 O REX 1 11.601 20.691 14.771 1.00 0.00 0 O
-ATOM 1538 H REX 1 11.601 21.331 15.541 1.00 0.00 0 H
-ATOM 1539 H REX 1 11.881 21.171 13.941 1.00 0.00 0 H
-ATOM 1540 O REX 1 5.040 34.301 9.100 1.00 0.00 0 O
-ATOM 1541 H REX 1 5.700 35.041 9.190 1.00 0.00 0 H
-ATOM 1542 H REX 1 5.480 33.511 8.680 1.00 0.00 0 H
-ATOM 1543 O REX 1 10.021 26.581 12.381 1.00 0.00 0 O
-ATOM 1544 H REX 1 10.431 26.261 13.241 1.00 0.00 0 H
-ATOM 1545 H REX 1 9.061 26.311 12.351 1.00 0.00 0 H
-ATOM 1546 O REX 1 13.691 28.121 16.601 1.00 0.00 0 O
-ATOM 1547 H REX 1 14.081 29.011 16.801 1.00 0.00 0 H
-ATOM 1548 H REX 1 13.791 27.921 15.631 1.00 0.00 0 H
-ATOM 1549 O REX 1 8.150 24.341 3.250 1.00 0.00 0 O
-ATOM 1550 H REX 1 8.220 23.451 2.790 1.00 0.00 0 H
-ATOM 1551 H REX 1 7.210 24.681 3.170 1.00 0.00 0 H
-ATOM 1552 O REX 1 16.571 24.661 12.061 1.00 0.00 0 O
-ATOM 1553 H REX 1 16.191 23.971 12.681 1.00 0.00 0 H
-ATOM 1554 H REX 1 17.391 24.301 11.621 1.00 0.00 0 H
-ATOM 1555 O REX 1 2.520 34.261 17.441 1.00 0.00 0 O
-ATOM 1556 H REX 1 2.220 34.831 18.201 1.00 0.00 0 H
-ATOM 1557 H REX 1 2.450 33.291 17.701 1.00 0.00 0 H
-ATOM 1558 O REX 1 6.710 23.261 12.691 1.00 0.00 0 O
-ATOM 1559 H REX 1 6.370 22.371 12.391 1.00 0.00 0 H
-ATOM 1560 H REX 1 6.970 23.801 11.891 1.00 0.00 0 H
-ATOM 1561 O REX 1 9.300 35.401 14.651 1.00 0.00 0 O
-ATOM 1562 H REX 1 9.060 35.221 13.701 1.00 0.00 0 H
-ATOM 1563 H REX 1 9.600 36.341 14.751 1.00 0.00 0 H
-ATOM 1564 O REX 1 4.730 23.621 1.910 1.00 0.00 0 O
-ATOM 1565 H REX 1 5.340 24.421 1.950 1.00 0.00 0 H
-ATOM 1566 H REX 1 3.780 23.931 1.980 1.00 0.00 0 H
-ATOM 1567 O REX 1 13.471 29.211 12.341 1.00 0.00 0 O
-ATOM 1568 H REX 1 13.711 28.581 11.601 1.00 0.00 0 H
-ATOM 1569 H REX 1 12.571 29.611 12.161 1.00 0.00 0 H
-ATOM 1570 O REX 1 13.021 27.171 3.090 1.00 0.00 0 O
-ATOM 1571 H REX 1 12.161 26.861 3.510 1.00 0.00 0 H
-ATOM 1572 H REX 1 12.981 27.031 2.100 1.00 0.00 0 H
-ATOM 1573 O REX 1 17.591 36.091 11.541 1.00 0.00 0 O
-ATOM 1574 H REX 1 18.201 36.391 10.811 1.00 0.00 0 H
-ATOM 1575 H REX 1 17.211 35.201 11.321 1.00 0.00 0 H
-ATOM 1576 O REX 1 12.521 35.931 11.281 1.00 0.00 0 O
-ATOM 1577 H REX 1 13.361 35.981 10.741 1.00 0.00 0 H
-ATOM 1578 H REX 1 12.291 34.971 11.461 1.00 0.00 0 H
-ATOM 1579 O REX 1 6.880 35.241 17.161 1.00 0.00 0 O
-ATOM 1580 H REX 1 6.320 36.051 17.251 1.00 0.00 0 H
-ATOM 1581 H REX 1 7.400 35.281 16.301 1.00 0.00 0 H
-ATOM 1582 O REX 1 9.030 19.481 1.330 1.00 0.00 0 O
-ATOM 1583 H REX 1 9.540 19.491 0.470 1.00 0.00 0 H
-ATOM 1584 H REX 1 9.590 19.061 2.040 1.00 0.00 0 H
-ATOM 1585 O REX 1 17.261 19.971 5.230 1.00 0.00 0 O
-ATOM 1586 H REX 1 17.991 19.801 4.560 1.00 0.00 0 H
-ATOM 1587 H REX 1 16.951 19.101 5.610 1.00 0.00 0 H
-ATOM 1588 O REX 1 13.881 34.351 4.770 1.00 0.00 0 O
-ATOM 1589 H REX 1 14.551 34.471 4.030 1.00 0.00 0 H
-ATOM 1590 H REX 1 13.481 35.241 5.000 1.00 0.00 0 H
-ATOM 1591 O REX 1 12.801 27.891 6.720 1.00 0.00 0 O
-ATOM 1592 H REX 1 13.401 27.081 6.740 1.00 0.00 0 H
-ATOM 1593 H REX 1 13.201 28.581 6.120 1.00 0.00 0 H
-ATOM 1594 O REX 1 8.300 31.351 14.221 1.00 0.00 0 O
-ATOM 1595 H REX 1 8.250 31.681 15.171 1.00 0.00 0 H
-ATOM 1596 H REX 1 7.440 31.541 13.761 1.00 0.00 0 H
-ATOM 1597 O REX 1 6.720 34.781 1.540 1.00 0.00 0 O
-ATOM 1598 H REX 1 6.810 34.881 0.550 1.00 0.00 0 H
-ATOM 1599 H REX 1 6.320 33.891 1.750 1.00 0.00 0 H
-ATOM 1600 O REX 1 16.501 35.821 13.941 1.00 0.00 0 O
-ATOM 1601 H REX 1 17.031 35.921 13.101 1.00 0.00 0 H
-ATOM 1602 H REX 1 16.231 36.721 14.281 1.00 0.00 0 H
-ATOM 1603 O REX 1 18.411 20.371 9.631 1.00 0.00 0 O
-ATOM 1604 H REX 1 18.801 19.521 9.271 1.00 0.00 0 H
-ATOM 1605 H REX 1 17.431 20.391 9.441 1.00 0.00 0 H
-ATOM 1606 O REX 1 11.941 34.741 0.310 1.00 0.00 0 O
-ATOM 1607 H REX 1 12.001 33.811 0.680 1.00 0.00 0 H
-ATOM 1608 H REX 1 11.351 34.741 39.510 1.00 0.00 0 H
-ATOM 1609 O REX 1 8.220 28.641 13.721 1.00 0.00 0 O
-ATOM 1610 H REX 1 8.620 28.631 12.801 1.00 0.00 0 H
-ATOM 1611 H REX 1 8.320 29.561 14.121 1.00 0.00 0 H
-ATOM 1612 O REX 1 9.160 27.721 2.910 1.00 0.00 0 O
-ATOM 1613 H REX 1 9.790 28.101 2.230 1.00 0.00 0 H
-ATOM 1614 H REX 1 9.560 26.891 3.300 1.00 0.00 0 H
-ATOM 1615 O REX 1 15.041 34.691 0.440 1.00 0.00 0 O
-ATOM 1616 H REX 1 14.121 35.061 0.510 1.00 0.00 0 H
-ATOM 1617 H REX 1 15.421 34.891 39.540 1.00 0.00 0 H
-ATOM 1618 O REX 1 3.720 31.501 14.901 1.00 0.00 0 O
-ATOM 1619 H REX 1 3.590 32.431 14.561 1.00 0.00 0 H
-ATOM 1620 H REX 1 2.880 30.981 14.771 1.00 0.00 0 H
-ATOM 1621 O REX 1 16.141 31.541 12.891 1.00 0.00 0 O
-ATOM 1622 H REX 1 16.741 31.571 13.691 1.00 0.00 0 H
-ATOM 1623 H REX 1 15.391 32.181 13.021 1.00 0.00 0 H
-ATOM 1624 O REX 1 10.391 29.601 6.960 1.00 0.00 0 O
-ATOM 1625 H REX 1 9.691 29.131 7.500 1.00 0.00 0 H
-ATOM 1626 H REX 1 10.981 28.921 6.530 1.00 0.00 0 H
-ATOM 1627 O REX 1 10.141 20.981 9.711 1.00 0.00 0 O
-ATOM 1628 H REX 1 10.061 20.621 8.781 1.00 0.00 0 H
-ATOM 1629 H REX 1 10.121 20.221 10.361 1.00 0.00 0 H
-ATOM 1630 O REX 1 5.900 33.491 4.910 1.00 0.00 0 O
-ATOM 1631 H REX 1 6.320 32.911 4.210 1.00 0.00 0 H
-ATOM 1632 H REX 1 5.460 34.281 4.470 1.00 0.00 0 H
-ATOM 1633 O REX 1 17.091 22.471 13.811 1.00 0.00 0 O
-ATOM 1634 H REX 1 17.821 23.161 13.851 1.00 0.00 0 H
-ATOM 1635 H REX 1 17.371 21.721 13.221 1.00 0.00 0 H
-ATOM 1636 O REX 1 6.720 20.651 14.891 1.00 0.00 0 O
-ATOM 1637 H REX 1 7.620 20.491 14.491 1.00 0.00 0 H
-ATOM 1638 H REX 1 6.800 20.701 15.881 1.00 0.00 0 H
-ATOM 1639 O REX 1 14.401 27.181 13.981 1.00 0.00 0 O
-ATOM 1640 H REX 1 13.831 27.701 13.351 1.00 0.00 0 H
-ATOM 1641 H REX 1 15.361 27.301 13.741 1.00 0.00 0 H
-ATOM 1642 O REX 1 11.831 31.971 1.190 1.00 0.00 0 O
-ATOM 1643 H REX 1 10.841 31.861 1.210 1.00 0.00 0 H
-ATOM 1644 H REX 1 12.171 32.121 2.120 1.00 0.00 0 H
-ATOM 1645 O REX 1 6.130 27.041 14.311 1.00 0.00 0 O
-ATOM 1646 H REX 1 6.690 27.851 14.141 1.00 0.00 0 H
-ATOM 1647 H REX 1 6.720 26.241 14.341 1.00 0.00 0 H
-ATOM 1648 O REX 1 14.931 36.291 9.591 1.00 0.00 0 O
-ATOM 1649 H REX 1 15.261 36.931 8.901 1.00 0.00 0 H
-ATOM 1650 H REX 1 15.591 36.231 10.341 1.00 0.00 0 H
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-ATOM 1652 H REX 1 7.350 24.921 17.821 1.00 0.00 0 H
-ATOM 1653 H REX 1 7.760 23.471 17.171 1.00 0.00 0 H
-ATOM 1654 O REX 1 14.501 30.821 16.331 1.00 0.00 0 O
-ATOM 1655 H REX 1 14.411 30.721 17.321 1.00 0.00 0 H
-ATOM 1656 H REX 1 15.461 30.751 16.071 1.00 0.00 0 H
-ATOM 1657 O REX 1 3.900 36.031 15.601 1.00 0.00 0 O
-ATOM 1658 H REX 1 2.990 36.441 15.581 1.00 0.00 0 H
-ATOM 1659 H REX 1 3.830 35.091 15.921 1.00 0.00 0 H
-ATOM 1660 O REX 1 16.741 27.451 12.541 1.00 0.00 0 O
-ATOM 1661 H REX 1 16.471 26.561 12.171 1.00 0.00 0 H
-ATOM 1662 H REX 1 16.751 28.131 11.811 1.00 0.00 0 H
-ATOM 1663 O REX 1 12.251 21.871 4.490 1.00 0.00 0 O
-ATOM 1664 H REX 1 12.901 21.131 4.380 1.00 0.00 0 H
-ATOM 1665 H REX 1 12.451 22.371 5.330 1.00 0.00 0 H
-ATOM 1666 O REX 1 5.940 26.071 6.520 1.00 0.00 0 O
-ATOM 1667 H REX 1 6.440 26.921 6.330 1.00 0.00 0 H
-ATOM 1668 H REX 1 5.060 26.091 6.040 1.00 0.00 0 H
-ATOM 1669 O REX 1 17.771 22.041 16.421 1.00 0.00 0 O
-ATOM 1670 H REX 1 17.601 22.351 15.481 1.00 0.00 0 H
-ATOM 1671 H REX 1 16.931 21.671 16.801 1.00 0.00 0 H
-ATOM 1672 O REX 1 17.301 27.961 15.171 1.00 0.00 0 O
-ATOM 1673 H REX 1 17.681 28.871 15.321 1.00 0.00 0 H
-ATOM 1674 H REX 1 17.221 27.791 14.181 1.00 0.00 0 H
-ATOM 1675 O REX 1 8.590 32.361 0.160 1.00 0.00 0 O
-ATOM 1676 H REX 1 8.130 32.511 1.040 1.00 0.00 0 H
-ATOM 1677 H REX 1 9.030 33.211 39.860 1.00 0.00 0 H
-ATOM 1678 O REX 1 6.610 36.521 9.531 1.00 0.00 0 O
-ATOM 1679 H REX 1 6.150 37.401 9.401 1.00 0.00 0 H
-ATOM 1680 H REX 1 7.600 36.641 9.461 1.00 0.00 0 H
-ATOM 1681 O REX 1 14.081 37.131 17.201 1.00 0.00 0 O
-ATOM 1682 H REX 1 13.121 37.021 16.931 1.00 0.00 0 H
-ATOM 1683 H REX 1 14.641 36.461 16.721 1.00 0.00 0 H
-ATOM 1684 O REX 1 8.590 28.181 8.610 1.00 0.00 0 O
-ATOM 1685 H REX 1 9.130 27.491 9.090 1.00 0.00 0 H
-ATOM 1686 H REX 1 8.270 28.871 9.270 1.00 0.00 0 H
-ATOM 1687 O REX 1 10.831 28.461 0.870 1.00 0.00 0 O
-ATOM 1688 H REX 1 10.601 28.991 0.050 1.00 0.00 0 H
-ATOM 1689 H REX 1 11.641 27.901 0.680 1.00 0.00 0 H
-ATOM 1690 O REX 1 18.611 34.311 8.510 1.00 0.00 0 O
-ATOM 1691 H REX 1 17.901 34.191 7.810 1.00 0.00 0 H
-ATOM 1692 H REX 1 18.621 33.521 9.110 1.00 0.00 0 H
-ATOM 1693 O REX 1 6.720 32.531 16.241 1.00 0.00 0 O
-ATOM 1694 H REX 1 5.940 32.031 16.621 1.00 0.00 0 H
-ATOM 1695 H REX 1 6.690 33.481 16.551 1.00 0.00 0 H
-ATOM 1696 O REX 1 18.241 20.541 12.271 1.00 0.00 0 O
-ATOM 1697 H REX 1 18.201 19.641 12.711 1.00 0.00 0 H
-ATOM 1698 H REX 1 18.271 20.431 11.281 1.00 0.00 0 H
-ATOM 1699 O REX 1 4.280 22.861 5.200 1.00 0.00 0 O
-ATOM 1700 H REX 1 4.580 22.141 4.580 1.00 0.00 0 H
-ATOM 1701 H REX 1 3.890 22.461 6.030 1.00 0.00 0 H
-ATOM 1702 O REX 1 17.051 33.491 11.041 1.00 0.00 0 O
-ATOM 1703 H REX 1 16.121 33.241 10.771 1.00 0.00 0 H
-ATOM 1704 H REX 1 17.311 32.991 11.861 1.00 0.00 0 H
-ATOM 1705 O REX 1 3.170 24.091 12.801 1.00 0.00 0 O
-ATOM 1706 H REX 1 3.550 23.501 13.521 1.00 0.00 0 H
-ATOM 1707 H REX 1 3.570 23.831 11.921 1.00 0.00 0 H
-ATOM 1708 O REX 1 8.120 34.481 6.870 1.00 0.00 0 O
-ATOM 1709 H REX 1 8.440 34.581 5.930 1.00 0.00 0 H
-ATOM 1710 H REX 1 7.330 33.861 6.890 1.00 0.00 0 H
-ATOM 1711 O REX 1 14.241 20.761 11.121 1.00 0.00 0 O
-ATOM 1712 H REX 1 14.761 20.111 11.671 1.00 0.00 0 H
-ATOM 1713 H REX 1 13.751 21.391 11.731 1.00 0.00 0 H
-ATOM 1714 O REX 1 10.011 18.961 11.541 1.00 0.00 0 O
-ATOM 1715 H REX 1 9.381 18.241 11.231 1.00 0.00 0 H
-ATOM 1716 H REX 1 10.941 18.601 11.541 1.00 0.00 0 H
-ATOM 1717 O REX 1 7.700 31.921 3.010 1.00 0.00 0 O
-ATOM 1718 H REX 1 7.240 31.051 3.180 1.00 0.00 0 H
-ATOM 1719 H REX 1 8.610 31.891 3.420 1.00 0.00 0 H
-ATOM 1720 O REX 1 6.180 34.291 12.841 1.00 0.00 0 O
-ATOM 1721 H REX 1 6.130 35.111 13.411 1.00 0.00 0 H
-ATOM 1722 H REX 1 7.070 34.261 12.391 1.00 0.00 0 H
-ATOM 1723 O REX 1 13.521 19.141 1.680 1.00 0.00 0 O
-ATOM 1724 H REX 1 13.871 18.731 0.840 1.00 0.00 0 H
-ATOM 1725 H REX 1 12.621 18.761 1.880 1.00 0.00 0 H
-ATOM 1726 O REX 1 13.001 23.151 6.910 1.00 0.00 0 O
-ATOM 1727 H REX 1 12.411 23.951 6.950 1.00 0.00 0 H
-ATOM 1728 H REX 1 13.151 22.801 7.840 1.00 0.00 0 H
-ATOM 1729 O REX 1 15.931 20.831 8.820 1.00 0.00 0 O
-ATOM 1730 H REX 1 15.091 20.821 9.360 1.00 0.00 0 H
-ATOM 1731 H REX 1 15.951 21.661 8.260 1.00 0.00 0 H
-ATOM 1732 O REX 1 8.750 35.081 3.370 1.00 0.00 0 O
-ATOM 1733 H REX 1 7.980 34.731 2.830 1.00 0.00 0 H
-ATOM 1734 H REX 1 8.430 35.791 3.990 1.00 0.00 0 H
-ATOM 1735 O REX 1 5.690 31.371 30.271 1.00 0.00 0 O
-ATOM 1736 H REX 1 4.760 31.301 29.901 1.00 0.00 0 H
-ATOM 1737 H REX 1 5.800 32.261 30.711 1.00 0.00 0 H
-ATOM 1738 O REX 1 15.551 33.731 25.651 1.00 0.00 0 O
-ATOM 1739 H REX 1 14.981 33.571 26.461 1.00 0.00 0 H
-ATOM 1740 H REX 1 14.961 33.831 24.851 1.00 0.00 0 H
-ATOM 1741 O REX 1 17.431 24.801 27.181 1.00 0.00 0 O
-ATOM 1742 H REX 1 17.761 25.741 27.181 1.00 0.00 0 H
-ATOM 1743 H REX 1 17.941 24.261 27.841 1.00 0.00 0 H
-ATOM 1744 O REX 1 11.351 25.651 25.791 1.00 0.00 0 O
-ATOM 1745 H REX 1 11.921 26.431 25.541 1.00 0.00 0 H
-ATOM 1746 H REX 1 10.751 25.911 26.551 1.00 0.00 0 H
-ATOM 1747 O REX 1 17.551 24.691 20.931 1.00 0.00 0 O
-ATOM 1748 H REX 1 17.431 24.561 19.941 1.00 0.00 0 H
-ATOM 1749 H REX 1 17.251 23.881 21.421 1.00 0.00 0 H
-ATOM 1750 O REX 1 7.680 30.061 28.851 1.00 0.00 0 O
-ATOM 1751 H REX 1 6.900 30.231 29.451 1.00 0.00 0 H
-ATOM 1752 H REX 1 8.020 30.931 28.491 1.00 0.00 0 H
-ATOM 1753 O REX 1 8.500 26.601 36.851 1.00 0.00 0 O
-ATOM 1754 H REX 1 8.460 27.361 37.501 1.00 0.00 0 H
-ATOM 1755 H REX 1 8.720 26.961 35.941 1.00 0.00 0 H
-ATOM 1756 O REX 1 6.850 28.741 25.271 1.00 0.00 0 O
-ATOM 1757 H REX 1 7.540 28.581 25.971 1.00 0.00 0 H
-ATOM 1758 H REX 1 6.120 29.311 25.651 1.00 0.00 0 H
-ATOM 1759 O REX 1 6.860 30.231 36.651 1.00 0.00 0 O
-ATOM 1760 H REX 1 7.460 31.021 36.791 1.00 0.00 0 H
-ATOM 1761 H REX 1 6.000 30.541 36.241 1.00 0.00 0 H
-ATOM 1762 O REX 1 14.601 33.671 32.011 1.00 0.00 0 O
-ATOM 1763 H REX 1 14.841 34.611 32.271 1.00 0.00 0 H
-ATOM 1764 H REX 1 14.441 33.131 32.831 1.00 0.00 0 H
-ATOM 1765 O REX 1 4.380 22.541 33.611 1.00 0.00 0 O
-ATOM 1766 H REX 1 5.200 21.981 33.701 1.00 0.00 0 H
-ATOM 1767 H REX 1 3.570 21.961 33.651 1.00 0.00 0 H
-ATOM 1768 O REX 1 16.031 23.091 25.991 1.00 0.00 0 O
-ATOM 1769 H REX 1 15.291 23.551 25.491 1.00 0.00 0 H
-ATOM 1770 H REX 1 16.541 23.771 26.521 1.00 0.00 0 H
-ATOM 1771 O REX 1 11.271 32.031 35.521 1.00 0.00 0 O
-ATOM 1772 H REX 1 11.741 32.031 36.401 1.00 0.00 0 H
-ATOM 1773 H REX 1 10.791 31.161 35.411 1.00 0.00 0 H
-ATOM 1774 O REX 1 2.300 32.961 24.001 1.00 0.00 0 O
-ATOM 1775 H REX 1 2.040 33.921 24.001 1.00 0.00 0 H
-ATOM 1776 H REX 1 1.590 32.421 24.451 1.00 0.00 0 H
-ATOM 1777 O REX 1 6.200 36.481 33.011 1.00 0.00 0 O
-ATOM 1778 H REX 1 5.280 36.311 33.361 1.00 0.00 0 H
-ATOM 1779 H REX 1 6.480 37.401 33.271 1.00 0.00 0 H
-ATOM 1780 O REX 1 6.060 28.261 19.851 1.00 0.00 0 O
-ATOM 1781 H REX 1 6.130 29.101 19.311 1.00 0.00 0 H
-ATOM 1782 H REX 1 6.520 28.391 20.731 1.00 0.00 0 H
-ATOM 1783 O REX 1 15.941 19.761 33.421 1.00 0.00 0 O
-ATOM 1784 H REX 1 15.761 20.431 32.701 1.00 0.00 0 H
-ATOM 1785 H REX 1 15.911 20.221 34.311 1.00 0.00 0 H
-ATOM 1786 O REX 1 18.421 36.291 22.211 1.00 0.00 0 O
-ATOM 1787 H REX 1 18.961 36.001 23.011 1.00 0.00 0 H
-ATOM 1788 H REX 1 18.721 37.191 21.921 1.00 0.00 0 H
-ATOM 1789 O REX 1 0.270 34.581 19.791 1.00 0.00 0 O
-ATOM 1790 H REX 1 0.080 33.621 20.001 1.00 0.00 0 H
-ATOM 1791 H REX 1 39.940 35.161 20.541 1.00 0.00 0 H
-ATOM 1792 O REX 1 16.891 27.841 24.741 1.00 0.00 0 O
-ATOM 1793 H REX 1 17.841 27.551 24.821 1.00 0.00 0 H
-ATOM 1794 H REX 1 16.811 28.491 23.991 1.00 0.00 0 H
-ATOM 1795 O REX 1 16.411 29.701 22.941 1.00 0.00 0 O
-ATOM 1796 H REX 1 17.271 29.721 22.421 1.00 0.00 0 H
-ATOM 1797 H REX 1 16.551 30.171 23.821 1.00 0.00 0 H
-ATOM 1798 O REX 1 6.130 32.271 25.881 1.00 0.00 0 O
-ATOM 1799 H REX 1 5.640 31.401 25.971 1.00 0.00 0 H
-ATOM 1800 H REX 1 5.900 32.701 25.011 1.00 0.00 0 H
-ATOM 1801 O REX 1 12.931 30.901 32.851 1.00 0.00 0 O
-ATOM 1802 H REX 1 13.301 30.171 32.271 1.00 0.00 0 H
-ATOM 1803 H REX 1 13.451 30.951 33.701 1.00 0.00 0 H
-ATOM 1804 O REX 1 8.090 18.661 23.641 1.00 0.00 0 O
-ATOM 1805 H REX 1 8.490 19.571 23.551 1.00 0.00 0 H
-ATOM 1806 H REX 1 7.090 18.741 23.701 1.00 0.00 0 H
-ATOM 1807 O REX 1 15.251 28.611 20.521 1.00 0.00 0 O
-ATOM 1808 H REX 1 14.621 27.851 20.651 1.00 0.00 0 H
-ATOM 1809 H REX 1 15.731 28.791 21.381 1.00 0.00 0 H
-ATOM 1810 O REX 1 11.871 36.541 34.781 1.00 0.00 0 O
-ATOM 1811 H REX 1 12.111 37.141 34.021 1.00 0.00 0 H
-ATOM 1812 H REX 1 11.941 35.591 34.481 1.00 0.00 0 H
-ATOM 1813 O REX 1 14.661 32.791 28.151 1.00 0.00 0 O
-ATOM 1814 H REX 1 14.071 32.851 28.951 1.00 0.00 0 H
-ATOM 1815 H REX 1 14.511 31.911 27.691 1.00 0.00 0 H
-ATOM 1816 O REX 1 16.671 35.761 24.341 1.00 0.00 0 O
-ATOM 1817 H REX 1 16.261 35.531 23.461 1.00 0.00 0 H
-ATOM 1818 H REX 1 16.491 35.021 24.991 1.00 0.00 0 H
-ATOM 1819 O REX 1 5.980 25.911 21.321 1.00 0.00 0 O
-ATOM 1820 H REX 1 6.220 26.601 20.641 1.00 0.00 0 H
-ATOM 1821 H REX 1 5.200 26.241 21.861 1.00 0.00 0 H
-ATOM 1822 O REX 1 12.811 22.071 28.061 1.00 0.00 0 O
-ATOM 1823 H REX 1 11.951 21.571 27.931 1.00 0.00 0 H
-ATOM 1824 H REX 1 13.431 21.531 28.621 1.00 0.00 0 H
-ATOM 1825 O REX 1 15.761 35.241 21.691 1.00 0.00 0 O
-ATOM 1826 H REX 1 16.651 35.701 21.721 1.00 0.00 0 H
-ATOM 1827 H REX 1 15.551 35.001 20.741 1.00 0.00 0 H
-ATOM 1828 O REX 1 8.070 24.671 33.271 1.00 0.00 0 O
-ATOM 1829 H REX 1 7.600 24.641 34.161 1.00 0.00 0 H
-ATOM 1830 H REX 1 7.560 24.121 32.611 1.00 0.00 0 H
-ATOM 1831 O REX 1 13.941 23.311 35.361 1.00 0.00 0 O
-ATOM 1832 H REX 1 13.741 23.741 36.241 1.00 0.00 0 H
-ATOM 1833 H REX 1 14.721 22.691 35.451 1.00 0.00 0 H
-ATOM 1834 O REX 1 9.731 27.521 34.341 1.00 0.00 0 O
-ATOM 1835 H REX 1 10.191 26.681 34.051 1.00 0.00 0 H
-ATOM 1836 H REX 1 9.171 27.861 33.591 1.00 0.00 0 H
-ATOM 1837 O REX 1 9.911 22.721 31.041 1.00 0.00 0 O
-ATOM 1838 H REX 1 9.141 23.061 31.581 1.00 0.00 0 H
-ATOM 1839 H REX 1 9.571 22.211 30.251 1.00 0.00 0 H
-ATOM 1840 O REX 1 10.411 25.631 22.911 1.00 0.00 0 O
-ATOM 1841 H REX 1 10.671 25.591 23.871 1.00 0.00 0 H
-ATOM 1842 H REX 1 9.561 25.121 22.771 1.00 0.00 0 H
-ATOM 1843 O REX 1 8.650 22.101 20.571 1.00 0.00 0 O
-ATOM 1844 H REX 1 9.240 22.731 20.081 1.00 0.00 0 H
-ATOM 1845 H REX 1 8.840 21.161 20.281 1.00 0.00 0 H
-ATOM 1846 O REX 1 17.191 24.471 36.931 1.00 0.00 0 O
-ATOM 1847 H REX 1 16.931 25.361 36.571 1.00 0.00 0 H
-ATOM 1848 H REX 1 17.171 23.791 36.201 1.00 0.00 0 H
-ATOM 1849 O REX 1 13.621 30.061 24.071 1.00 0.00 0 O
-ATOM 1850 H REX 1 14.451 29.771 23.591 1.00 0.00 0 H
-ATOM 1851 H REX 1 13.131 30.731 23.511 1.00 0.00 0 H
-ATOM 1852 O REX 1 5.500 20.581 27.471 1.00 0.00 0 O
-ATOM 1853 H REX 1 5.450 20.531 28.471 1.00 0.00 0 H
-ATOM 1854 H REX 1 5.520 21.541 27.181 1.00 0.00 0 H
-ATOM 1855 O REX 1 10.081 33.181 23.391 1.00 0.00 0 O
-ATOM 1856 H REX 1 9.621 33.901 22.871 1.00 0.00 0 H
-ATOM 1857 H REX 1 10.041 33.381 24.371 1.00 0.00 0 H
-ATOM 1858 O REX 1 3.510 36.631 27.151 1.00 0.00 0 O
-ATOM 1859 H REX 1 4.010 35.771 27.211 1.00 0.00 0 H
-ATOM 1860 H REX 1 4.160 37.401 27.121 1.00 0.00 0 H
-ATOM 1861 O REX 1 17.951 29.281 27.351 1.00 0.00 0 O
-ATOM 1862 H REX 1 17.331 29.131 26.591 1.00 0.00 0 H
-ATOM 1863 H REX 1 17.431 29.391 28.201 1.00 0.00 0 H
-ATOM 1864 O REX 1 12.271 34.121 33.681 1.00 0.00 0 O
-ATOM 1865 H REX 1 12.331 33.351 34.321 1.00 0.00 0 H
-ATOM 1866 H REX 1 11.751 33.861 32.881 1.00 0.00 0 H
-ATOM 1867 O REX 1 3.210 28.051 21.041 1.00 0.00 0 O
-ATOM 1868 H REX 1 4.030 28.441 20.621 1.00 0.00 0 H
-ATOM 1869 H REX 1 2.940 27.231 20.551 1.00 0.00 0 H
-ATOM 1870 O REX 1 14.581 25.971 25.901 1.00 0.00 0 O
-ATOM 1871 H REX 1 14.531 25.321 26.651 1.00 0.00 0 H
-ATOM 1872 H REX 1 15.381 26.561 26.031 1.00 0.00 0 H
-ATOM 1873 O REX 1 4.610 31.281 35.891 1.00 0.00 0 O
-ATOM 1874 H REX 1 4.110 31.291 35.031 1.00 0.00 0 H
-ATOM 1875 H REX 1 3.980 31.101 36.651 1.00 0.00 0 H
-ATOM 1876 O REX 1 11.111 36.381 20.991 1.00 0.00 0 O
-ATOM 1877 H REX 1 10.511 35.761 21.491 1.00 0.00 0 H
-ATOM 1878 H REX 1 11.421 35.941 20.141 1.00 0.00 0 H
-ATOM 1879 O REX 1 16.321 32.391 19.431 1.00 0.00 0 O
-ATOM 1880 H REX 1 16.001 33.331 19.331 1.00 0.00 0 H
-ATOM 1881 H REX 1 15.561 31.761 19.311 1.00 0.00 0 H
-ATOM 1882 O REX 1 4.640 36.051 21.851 1.00 0.00 0 O
-ATOM 1883 H REX 1 4.970 36.441 22.711 1.00 0.00 0 H
-ATOM 1884 H REX 1 5.400 35.981 21.201 1.00 0.00 0 H
-ATOM 1885 O REX 1 14.001 19.691 22.881 1.00 0.00 0 O
-ATOM 1886 H REX 1 13.761 19.321 21.981 1.00 0.00 0 H
-ATOM 1887 H REX 1 14.991 19.851 22.921 1.00 0.00 0 H
-ATOM 1888 O REX 1 2.490 36.471 31.031 1.00 0.00 0 O
-ATOM 1889 H REX 1 3.060 35.821 31.531 1.00 0.00 0 H
-ATOM 1890 H REX 1 2.330 36.141 30.101 1.00 0.00 0 H
-ATOM 1891 O REX 1 9.401 35.601 27.661 1.00 0.00 0 O
-ATOM 1892 H REX 1 10.201 35.031 27.871 1.00 0.00 0 H
-ATOM 1893 H REX 1 8.911 35.201 26.891 1.00 0.00 0 H
-ATOM 1894 O REX 1 3.820 25.621 23.421 1.00 0.00 0 O
-ATOM 1895 H REX 1 4.270 24.721 23.391 1.00 0.00 0 H
-ATOM 1896 H REX 1 2.880 25.511 23.751 1.00 0.00 0 H
-ATOM 1897 O REX 1 15.471 20.841 35.911 1.00 0.00 0 O
-ATOM 1898 H REX 1 15.421 21.211 36.831 1.00 0.00 0 H
-ATOM 1899 H REX 1 14.751 20.151 35.791 1.00 0.00 0 H
-ATOM 1900 O REX 1 6.140 19.841 19.791 1.00 0.00 0 O
-ATOM 1901 H REX 1 7.120 19.621 19.861 1.00 0.00 0 H
-ATOM 1902 H REX 1 5.830 19.671 18.861 1.00 0.00 0 H
-ATOM 1903 O REX 1 7.810 21.261 36.111 1.00 0.00 0 O
-ATOM 1904 H REX 1 8.480 20.651 36.541 1.00 0.00 0 H
-ATOM 1905 H REX 1 7.080 21.451 36.761 1.00 0.00 0 H
-ATOM 1906 O REX 1 8.880 33.761 30.571 1.00 0.00 0 O
-ATOM 1907 H REX 1 8.650 33.511 29.631 1.00 0.00 0 H
-ATOM 1908 H REX 1 9.490 33.071 30.961 1.00 0.00 0 H
-ATOM 1909 O REX 1 13.511 24.521 32.951 1.00 0.00 0 O
-ATOM 1910 H REX 1 13.791 24.091 33.801 1.00 0.00 0 H
-ATOM 1911 H REX 1 13.761 25.481 32.961 1.00 0.00 0 H
-ATOM 1912 O REX 1 8.030 32.641 27.861 1.00 0.00 0 O
-ATOM 1913 H REX 1 8.930 32.781 27.441 1.00 0.00 0 H
-ATOM 1914 H REX 1 7.320 32.661 27.151 1.00 0.00 0 H
-ATOM 1915 O REX 1 9.220 23.651 27.611 1.00 0.00 0 O
-ATOM 1916 H REX 1 8.970 23.561 26.651 1.00 0.00 0 H
-ATOM 1917 H REX 1 9.700 22.831 27.921 1.00 0.00 0 H
-ATOM 1918 O REX 1 5.390 19.261 23.741 1.00 0.00 0 O
-ATOM 1919 H REX 1 4.580 19.271 24.321 1.00 0.00 0 H
-ATOM 1920 H REX 1 5.420 20.091 23.191 1.00 0.00 0 H
-ATOM 1921 O REX 1 14.341 30.501 19.031 1.00 0.00 0 O
-ATOM 1922 H REX 1 14.661 29.741 19.601 1.00 0.00 0 H
-ATOM 1923 H REX 1 13.421 30.771 19.331 1.00 0.00 0 H
-ATOM 1924 O REX 1 2.970 18.971 20.331 1.00 0.00 0 O
-ATOM 1925 H REX 1 3.460 19.811 20.121 1.00 0.00 0 H
-ATOM 1926 H REX 1 3.590 18.321 20.781 1.00 0.00 0 H
-ATOM 1927 O REX 1 9.351 20.981 23.421 1.00 0.00 0 O
-ATOM 1928 H REX 1 8.871 21.391 22.641 1.00 0.00 0 H
-ATOM 1929 H REX 1 10.341 20.961 23.231 1.00 0.00 0 H
-ATOM 1930 O REX 1 10.761 25.451 33.261 1.00 0.00 0 O
-ATOM 1931 H REX 1 9.961 24.841 33.291 1.00 0.00 0 H
-ATOM 1932 H REX 1 11.571 24.921 33.021 1.00 0.00 0 H
-ATOM 1933 O REX 1 12.271 34.321 26.551 1.00 0.00 0 O
-ATOM 1934 H REX 1 12.481 35.061 25.901 1.00 0.00 0 H
-ATOM 1935 H REX 1 12.951 34.321 27.281 1.00 0.00 0 H
-ATOM 1936 O REX 1 4.590 30.141 26.031 1.00 0.00 0 O
-ATOM 1937 H REX 1 3.880 29.871 26.681 1.00 0.00 0 H
-ATOM 1938 H REX 1 4.330 29.861 25.101 1.00 0.00 0 H
-ATOM 1939 O REX 1 12.711 36.591 24.531 1.00 0.00 0 O
-ATOM 1940 H REX 1 13.151 37.231 23.891 1.00 0.00 0 H
-ATOM 1941 H REX 1 12.211 37.111 25.231 1.00 0.00 0 H
-ATOM 1942 O REX 1 10.321 24.111 18.781 1.00 0.00 0 O
-ATOM 1943 H REX 1 9.911 24.931 18.391 1.00 0.00 0 H
-ATOM 1944 H REX 1 10.961 24.371 19.511 1.00 0.00 0 H
-ATOM 1945 O REX 1 5.610 20.841 30.091 1.00 0.00 0 O
-ATOM 1946 H REX 1 5.990 20.001 30.461 1.00 0.00 0 H
-ATOM 1947 H REX 1 4.730 21.031 30.531 1.00 0.00 0 H
-ATOM 1948 O REX 1 8.660 23.161 25.041 1.00 0.00 0 O
-ATOM 1949 H REX 1 8.340 23.881 24.421 1.00 0.00 0 H
-ATOM 1950 H REX 1 8.900 22.351 24.511 1.00 0.00 0 H
-ATOM 1951 O REX 1 10.171 19.011 26.151 1.00 0.00 0 O
-ATOM 1952 H REX 1 9.451 19.061 25.461 1.00 0.00 0 H
-ATOM 1953 H REX 1 9.931 18.321 26.841 1.00 0.00 0 H
-ATOM 1954 O REX 1 14.291 30.351 27.291 1.00 0.00 0 O
-ATOM 1955 H REX 1 13.741 29.511 27.221 1.00 0.00 0 H
-ATOM 1956 H REX 1 14.551 30.641 26.371 1.00 0.00 0 H
-ATOM 1957 O REX 1 14.661 24.521 28.541 1.00 0.00 0 O
-ATOM 1958 H REX 1 14.361 23.571 28.611 1.00 0.00 0 H
-ATOM 1959 H REX 1 15.391 24.681 29.201 1.00 0.00 0 H
-ATOM 1960 O REX 1 18.571 26.951 22.391 1.00 0.00 0 O
-ATOM 1961 H REX 1 18.991 26.311 23.031 1.00 0.00 0 H
-ATOM 1962 H REX 1 18.191 26.441 21.611 1.00 0.00 0 H
-ATOM 1963 O REX 1 4.880 32.471 20.361 1.00 0.00 0 O
-ATOM 1964 H REX 1 4.010 32.321 20.831 1.00 0.00 0 H
-ATOM 1965 H REX 1 4.710 32.731 19.411 1.00 0.00 0 H
-ATOM 1966 O REX 1 16.641 31.421 25.191 1.00 0.00 0 O
-ATOM 1967 H REX 1 17.631 31.501 25.331 1.00 0.00 0 H
-ATOM 1968 H REX 1 16.191 32.261 25.501 1.00 0.00 0 H
-ATOM 1969 O REX 1 13.901 24.371 19.401 1.00 0.00 0 O
-ATOM 1970 H REX 1 13.361 24.161 20.211 1.00 0.00 0 H
-ATOM 1971 H REX 1 14.811 23.961 19.491 1.00 0.00 0 H
-ATOM 1972 O REX 1 5.270 21.181 21.901 1.00 0.00 0 O
-ATOM 1973 H REX 1 5.540 20.591 21.151 1.00 0.00 0 H
-ATOM 1974 H REX 1 5.270 22.131 21.591 1.00 0.00 0 H
-ATOM 1975 O REX 1 17.541 30.851 34.501 1.00 0.00 0 O
-ATOM 1976 H REX 1 18.451 30.461 34.371 1.00 0.00 0 H
-ATOM 1977 H REX 1 17.621 31.811 34.741 1.00 0.00 0 H
-ATOM 1978 O REX 1 10.641 32.091 32.021 1.00 0.00 0 O
-ATOM 1979 H REX 1 9.841 31.861 32.571 1.00 0.00 0 H
-ATOM 1980 H REX 1 11.471 31.831 32.511 1.00 0.00 0 H
-ATOM 1981 O REX 1 15.921 34.911 34.871 1.00 0.00 0 O
-ATOM 1982 H REX 1 16.191 35.251 33.971 1.00 0.00 0 H
-ATOM 1983 H REX 1 16.711 34.531 35.331 1.00 0.00 0 H
-ATOM 1984 O REX 1 11.111 30.571 29.621 1.00 0.00 0 O
-ATOM 1985 H REX 1 10.711 31.011 30.431 1.00 0.00 0 H
-ATOM 1986 H REX 1 10.701 30.941 28.791 1.00 0.00 0 H
-ATOM 1987 O REX 1 16.381 29.611 29.411 1.00 0.00 0 O
-ATOM 1988 H REX 1 16.431 30.421 30.001 1.00 0.00 0 H
-ATOM 1989 H REX 1 15.521 29.631 28.901 1.00 0.00 0 H
-ATOM 1990 O REX 1 9.150 19.511 32.641 1.00 0.00 0 O
-ATOM 1991 H REX 1 9.400 19.311 31.691 1.00 0.00 0 H
-ATOM 1992 H REX 1 9.870 20.071 33.061 1.00 0.00 0 H
-ATOM 1993 O REX 1 9.801 29.781 35.811 1.00 0.00 0 O
-ATOM 1994 H REX 1 8.811 29.841 35.911 1.00 0.00 0 H
-ATOM 1995 H REX 1 10.031 28.981 35.251 1.00 0.00 0 H
-ATOM 1996 O REX 1 7.050 29.121 22.301 1.00 0.00 0 O
-ATOM 1997 H REX 1 6.910 29.191 23.291 1.00 0.00 0 H
-ATOM 1998 H REX 1 7.890 28.611 22.121 1.00 0.00 0 H
-ATOM 1999 O REX 1 4.100 26.751 31.131 1.00 0.00 0 O
-ATOM 2000 H REX 1 4.960 26.871 31.631 1.00 0.00 0 H
-ATOM 2001 H REX 1 3.680 25.881 31.401 1.00 0.00 0 H
-ATOM 2002 O REX 1 12.741 22.481 31.241 1.00 0.00 0 O
-ATOM 2003 H REX 1 12.951 23.221 31.881 1.00 0.00 0 H
-ATOM 2004 H REX 1 11.851 22.651 30.811 1.00 0.00 0 H
-ATOM 2005 O REX 1 3.670 29.621 23.631 1.00 0.00 0 O
-ATOM 2006 H REX 1 3.600 30.451 23.071 1.00 0.00 0 H
-ATOM 2007 H REX 1 3.710 28.821 23.031 1.00 0.00 0 H
-ATOM 2008 O REX 1 5.660 23.991 27.271 1.00 0.00 0 O
-ATOM 2009 H REX 1 5.780 24.651 26.531 1.00 0.00 0 H
-ATOM 2010 H REX 1 6.120 24.331 28.101 1.00 0.00 0 H
-ATOM 2011 O REX 1 12.521 32.101 22.501 1.00 0.00 0 O
-ATOM 2012 H REX 1 13.021 32.871 22.901 1.00 0.00 0 H
-ATOM 2013 H REX 1 11.571 32.121 22.821 1.00 0.00 0 H
-ATOM 2014 O REX 1 12.721 33.071 30.041 1.00 0.00 0 O
-ATOM 2015 H REX 1 13.191 33.201 30.911 1.00 0.00 0 H
-ATOM 2016 H REX 1 12.061 32.331 30.131 1.00 0.00 0 H
-ATOM 2017 O REX 1 15.821 25.011 23.341 1.00 0.00 0 O
-ATOM 2018 H REX 1 15.511 25.621 24.071 1.00 0.00 0 H
-ATOM 2019 H REX 1 16.321 25.531 22.651 1.00 0.00 0 H
-ATOM 2020 O REX 1 3.540 33.721 31.911 1.00 0.00 0 O
-ATOM 2021 H REX 1 3.330 33.281 31.041 1.00 0.00 0 H
-ATOM 2022 H REX 1 4.510 33.981 31.941 1.00 0.00 0 H
-ATOM 2023 O REX 1 4.020 26.131 34.601 1.00 0.00 0 O
-ATOM 2024 H REX 1 4.700 26.681 34.131 1.00 0.00 0 H
-ATOM 2025 H REX 1 4.420 25.251 34.871 1.00 0.00 0 H
-ATOM 2026 O REX 1 15.871 26.411 35.321 1.00 0.00 0 O
-ATOM 2027 H REX 1 14.951 26.791 35.271 1.00 0.00 0 H
-ATOM 2028 H REX 1 16.471 26.881 34.671 1.00 0.00 0 H
-ATOM 2029 O REX 1 10.131 19.671 36.321 1.00 0.00 0 O
-ATOM 2030 H REX 1 10.191 20.521 35.801 1.00 0.00 0 H
-ATOM 2031 H REX 1 10.451 18.911 35.751 1.00 0.00 0 H
-ATOM 2032 O REX 1 5.040 19.121 36.021 1.00 0.00 0 O
-ATOM 2033 H REX 1 4.620 18.551 35.321 1.00 0.00 0 H
-ATOM 2034 H REX 1 4.380 19.811 36.341 1.00 0.00 0 H
-ATOM 2035 O REX 1 5.730 27.321 28.911 1.00 0.00 0 O
-ATOM 2036 H REX 1 6.170 28.211 28.821 1.00 0.00 0 H
-ATOM 2037 H REX 1 5.100 27.321 29.681 1.00 0.00 0 H
-ATOM 2038 O REX 1 13.601 27.241 29.071 1.00 0.00 0 O
-ATOM 2039 H REX 1 12.851 27.241 28.411 1.00 0.00 0 H
-ATOM 2040 H REX 1 13.971 26.321 29.161 1.00 0.00 0 H
-ATOM 2041 O REX 1 12.091 23.871 21.371 1.00 0.00 0 O
-ATOM 2042 H REX 1 12.221 23.031 21.911 1.00 0.00 0 H
-ATOM 2043 H REX 1 11.801 24.611 21.971 1.00 0.00 0 H
-ATOM 2044 O REX 1 3.070 20.751 30.931 1.00 0.00 0 O
-ATOM 2045 H REX 1 2.840 21.121 31.831 1.00 0.00 0 H
-ATOM 2046 H REX 1 2.770 19.801 30.871 1.00 0.00 0 H
-ATOM 2047 O REX 1 7.320 24.961 29.261 1.00 0.00 0 O
-ATOM 2048 H REX 1 7.910 24.701 28.501 1.00 0.00 0 H
-ATOM 2049 H REX 1 7.040 25.921 29.151 1.00 0.00 0 H
-ATOM 2050 O REX 1 17.281 27.971 37.161 1.00 0.00 0 O
-ATOM 2051 H REX 1 16.821 27.901 36.271 1.00 0.00 0 H
-ATOM 2052 H REX 1 16.661 28.411 37.821 1.00 0.00 0 H
-ATOM 2053 O REX 1 16.221 22.291 22.361 1.00 0.00 0 O
-ATOM 2054 H REX 1 16.241 21.531 23.001 1.00 0.00 0 H
-ATOM 2055 H REX 1 15.741 23.061 22.761 1.00 0.00 0 H
-ATOM 2056 O REX 1 10.231 26.281 28.281 1.00 0.00 0 O
-ATOM 2057 H REX 1 10.381 26.491 29.241 1.00 0.00 0 H
-ATOM 2058 H REX 1 9.931 25.331 28.191 1.00 0.00 0 H
-ATOM 2059 O REX 1 9.801 34.351 35.621 1.00 0.00 0 O
-ATOM 2060 H REX 1 9.601 34.791 34.741 1.00 0.00 0 H
-ATOM 2061 H REX 1 10.191 33.441 35.461 1.00 0.00 0 H
-ATOM 2062 O REX 1 18.591 33.801 34.671 1.00 0.00 0 O
-ATOM 2063 H REX 1 18.731 34.071 33.721 1.00 0.00 0 H
-ATOM 2064 H REX 1 19.421 34.021 35.201 1.00 0.00 0 H
-ATOM 2065 O REX 1 3.500 27.601 36.661 1.00 0.00 0 O
-ATOM 2066 H REX 1 4.260 28.041 37.141 1.00 0.00 0 H
-ATOM 2067 H REX 1 3.850 27.131 35.841 1.00 0.00 0 H
-ATOM 2068 O REX 1 15.401 21.361 19.871 1.00 0.00 0 O
-ATOM 2069 H REX 1 14.791 20.611 20.101 1.00 0.00 0 H
-ATOM 2070 H REX 1 15.621 21.881 20.701 1.00 0.00 0 H
-ATOM 2071 O REX 1 13.031 27.001 19.041 1.00 0.00 0 O
-ATOM 2072 H REX 1 13.371 26.071 19.191 1.00 0.00 0 H
-ATOM 2073 H REX 1 13.211 27.271 18.091 1.00 0.00 0 H
-ATOM 2074 O REX 1 10.681 31.951 27.111 1.00 0.00 0 O
-ATOM 2075 H REX 1 10.751 31.111 26.561 1.00 0.00 0 H
-ATOM 2076 H REX 1 11.301 32.641 26.751 1.00 0.00 0 H
-ATOM 2077 O REX 1 3.190 26.721 28.111 1.00 0.00 0 O
-ATOM 2078 H REX 1 4.120 27.081 28.161 1.00 0.00 0 H
-ATOM 2079 H REX 1 3.130 25.871 28.631 1.00 0.00 0 H
-ATOM 2080 O REX 1 3.390 23.711 28.681 1.00 0.00 0 O
-ATOM 2081 H REX 1 2.870 22.881 28.511 1.00 0.00 0 H
-ATOM 2082 H REX 1 4.160 23.761 28.041 1.00 0.00 0 H
-ATOM 2083 O REX 1 5.110 22.771 36.701 1.00 0.00 0 O
-ATOM 2084 H REX 1 4.930 23.221 37.581 1.00 0.00 0 H
-ATOM 2085 H REX 1 5.530 23.421 36.071 1.00 0.00 0 H
-ATOM 2086 O REX 1 11.381 22.421 35.401 1.00 0.00 0 O
-ATOM 2087 H REX 1 10.931 23.051 36.041 1.00 0.00 0 H
-ATOM 2088 H REX 1 12.311 22.731 35.231 1.00 0.00 0 H
-ATOM 2089 O REX 1 11.601 20.691 33.391 1.00 0.00 0 O
-ATOM 2090 H REX 1 11.601 21.331 34.161 1.00 0.00 0 H
-ATOM 2091 H REX 1 11.881 21.171 32.561 1.00 0.00 0 H
-ATOM 2092 O REX 1 5.040 34.301 27.721 1.00 0.00 0 O
-ATOM 2093 H REX 1 5.700 35.041 27.811 1.00 0.00 0 H
-ATOM 2094 H REX 1 5.480 33.511 27.301 1.00 0.00 0 H
-ATOM 2095 O REX 1 10.021 26.581 31.001 1.00 0.00 0 O
-ATOM 2096 H REX 1 10.431 26.261 31.861 1.00 0.00 0 H
-ATOM 2097 H REX 1 9.061 26.311 30.971 1.00 0.00 0 H
-ATOM 2098 O REX 1 13.691 28.121 35.221 1.00 0.00 0 O
-ATOM 2099 H REX 1 14.081 29.011 35.421 1.00 0.00 0 H
-ATOM 2100 H REX 1 13.791 27.921 34.251 1.00 0.00 0 H
-ATOM 2101 O REX 1 8.150 24.341 21.871 1.00 0.00 0 O
-ATOM 2102 H REX 1 8.220 23.451 21.411 1.00 0.00 0 H
-ATOM 2103 H REX 1 7.210 24.681 21.791 1.00 0.00 0 H
-ATOM 2104 O REX 1 16.571 24.661 30.681 1.00 0.00 0 O
-ATOM 2105 H REX 1 16.191 23.971 31.301 1.00 0.00 0 H
-ATOM 2106 H REX 1 17.391 24.301 30.241 1.00 0.00 0 H
-ATOM 2107 O REX 1 2.520 34.261 36.061 1.00 0.00 0 O
-ATOM 2108 H REX 1 2.220 34.831 36.821 1.00 0.00 0 H
-ATOM 2109 H REX 1 2.450 33.291 36.321 1.00 0.00 0 H
-ATOM 2110 O REX 1 6.710 23.261 31.311 1.00 0.00 0 O
-ATOM 2111 H REX 1 6.370 22.371 31.011 1.00 0.00 0 H
-ATOM 2112 H REX 1 6.970 23.801 30.511 1.00 0.00 0 H
-ATOM 2113 O REX 1 9.300 35.401 33.271 1.00 0.00 0 O
-ATOM 2114 H REX 1 9.060 35.221 32.321 1.00 0.00 0 H
-ATOM 2115 H REX 1 9.600 36.341 33.371 1.00 0.00 0 H
-ATOM 2116 O REX 1 4.730 23.621 20.531 1.00 0.00 0 O
-ATOM 2117 H REX 1 5.340 24.421 20.571 1.00 0.00 0 H
-ATOM 2118 H REX 1 3.780 23.931 20.601 1.00 0.00 0 H
-ATOM 2119 O REX 1 13.471 29.211 30.961 1.00 0.00 0 O
-ATOM 2120 H REX 1 13.711 28.581 30.221 1.00 0.00 0 H
-ATOM 2121 H REX 1 12.571 29.611 30.781 1.00 0.00 0 H
-ATOM 2122 O REX 1 13.021 27.171 21.711 1.00 0.00 0 O
-ATOM 2123 H REX 1 12.161 26.861 22.131 1.00 0.00 0 H
-ATOM 2124 H REX 1 12.981 27.031 20.721 1.00 0.00 0 H
-ATOM 2125 O REX 1 17.591 36.091 30.161 1.00 0.00 0 O
-ATOM 2126 H REX 1 18.201 36.391 29.431 1.00 0.00 0 H
-ATOM 2127 H REX 1 17.211 35.201 29.941 1.00 0.00 0 H
-ATOM 2128 O REX 1 12.521 35.931 29.901 1.00 0.00 0 O
-ATOM 2129 H REX 1 13.361 35.981 29.361 1.00 0.00 0 H
-ATOM 2130 H REX 1 12.291 34.971 30.081 1.00 0.00 0 H
-ATOM 2131 O REX 1 6.880 35.241 35.781 1.00 0.00 0 O
-ATOM 2132 H REX 1 6.320 36.051 35.871 1.00 0.00 0 H
-ATOM 2133 H REX 1 7.400 35.281 34.921 1.00 0.00 0 H
-ATOM 2134 O REX 1 9.030 19.481 19.951 1.00 0.00 0 O
-ATOM 2135 H REX 1 9.540 19.491 19.091 1.00 0.00 0 H
-ATOM 2136 H REX 1 9.590 19.061 20.661 1.00 0.00 0 H
-ATOM 2137 O REX 1 17.261 19.971 23.851 1.00 0.00 0 O
-ATOM 2138 H REX 1 17.991 19.801 23.181 1.00 0.00 0 H
-ATOM 2139 H REX 1 16.951 19.101 24.231 1.00 0.00 0 H
-ATOM 2140 O REX 1 13.881 34.351 23.391 1.00 0.00 0 O
-ATOM 2141 H REX 1 14.551 34.471 22.651 1.00 0.00 0 H
-ATOM 2142 H REX 1 13.481 35.241 23.621 1.00 0.00 0 H
-ATOM 2143 O REX 1 12.801 27.891 25.341 1.00 0.00 0 O
-ATOM 2144 H REX 1 13.401 27.081 25.361 1.00 0.00 0 H
-ATOM 2145 H REX 1 13.201 28.581 24.741 1.00 0.00 0 H
-ATOM 2146 O REX 1 8.300 31.351 32.841 1.00 0.00 0 O
-ATOM 2147 H REX 1 8.250 31.681 33.791 1.00 0.00 0 H
-ATOM 2148 H REX 1 7.440 31.541 32.381 1.00 0.00 0 H
-ATOM 2149 O REX 1 6.720 34.781 20.161 1.00 0.00 0 O
-ATOM 2150 H REX 1 6.810 34.881 19.171 1.00 0.00 0 H
-ATOM 2151 H REX 1 6.320 33.891 20.371 1.00 0.00 0 H
-ATOM 2152 O REX 1 16.501 35.821 32.561 1.00 0.00 0 O
-ATOM 2153 H REX 1 17.031 35.921 31.721 1.00 0.00 0 H
-ATOM 2154 H REX 1 16.231 36.721 32.901 1.00 0.00 0 H
-ATOM 2155 O REX 1 18.411 20.371 28.251 1.00 0.00 0 O
-ATOM 2156 H REX 1 18.801 19.521 27.891 1.00 0.00 0 H
-ATOM 2157 H REX 1 17.431 20.391 28.061 1.00 0.00 0 H
-ATOM 2158 O REX 1 11.941 34.741 18.931 1.00 0.00 0 O
-ATOM 2159 H REX 1 12.001 33.811 19.301 1.00 0.00 0 H
-ATOM 2160 H REX 1 11.351 34.741 18.131 1.00 0.00 0 H
-ATOM 2161 O REX 1 8.220 28.641 32.341 1.00 0.00 0 O
-ATOM 2162 H REX 1 8.620 28.631 31.421 1.00 0.00 0 H
-ATOM 2163 H REX 1 8.320 29.561 32.741 1.00 0.00 0 H
-ATOM 2164 O REX 1 9.160 27.721 21.531 1.00 0.00 0 O
-ATOM 2165 H REX 1 9.790 28.101 20.851 1.00 0.00 0 H
-ATOM 2166 H REX 1 9.560 26.891 21.921 1.00 0.00 0 H
-ATOM 2167 O REX 1 15.041 34.691 19.061 1.00 0.00 0 O
-ATOM 2168 H REX 1 14.121 35.061 19.131 1.00 0.00 0 H
-ATOM 2169 H REX 1 15.421 34.891 18.161 1.00 0.00 0 H
-ATOM 2170 O REX 1 3.720 31.501 33.521 1.00 0.00 0 O
-ATOM 2171 H REX 1 3.590 32.431 33.181 1.00 0.00 0 H
-ATOM 2172 H REX 1 2.880 30.981 33.391 1.00 0.00 0 H
-ATOM 2173 O REX 1 16.141 31.541 31.511 1.00 0.00 0 O
-ATOM 2174 H REX 1 16.741 31.571 32.311 1.00 0.00 0 H
-ATOM 2175 H REX 1 15.391 32.181 31.641 1.00 0.00 0 H
-ATOM 2176 O REX 1 10.391 29.601 25.581 1.00 0.00 0 O
-ATOM 2177 H REX 1 9.691 29.131 26.121 1.00 0.00 0 H
-ATOM 2178 H REX 1 10.981 28.921 25.151 1.00 0.00 0 H
-ATOM 2179 O REX 1 10.141 20.981 28.331 1.00 0.00 0 O
-ATOM 2180 H REX 1 10.061 20.621 27.401 1.00 0.00 0 H
-ATOM 2181 H REX 1 10.121 20.221 28.981 1.00 0.00 0 H
-ATOM 2182 O REX 1 5.900 33.491 23.531 1.00 0.00 0 O
-ATOM 2183 H REX 1 6.320 32.911 22.831 1.00 0.00 0 H
-ATOM 2184 H REX 1 5.460 34.281 23.091 1.00 0.00 0 H
-ATOM 2185 O REX 1 17.091 22.471 32.431 1.00 0.00 0 O
-ATOM 2186 H REX 1 17.821 23.161 32.471 1.00 0.00 0 H
-ATOM 2187 H REX 1 17.371 21.721 31.841 1.00 0.00 0 H
-ATOM 2188 O REX 1 6.720 20.651 33.511 1.00 0.00 0 O
-ATOM 2189 H REX 1 7.620 20.491 33.111 1.00 0.00 0 H
-ATOM 2190 H REX 1 6.800 20.701 34.501 1.00 0.00 0 H
-ATOM 2191 O REX 1 14.401 27.181 32.601 1.00 0.00 0 O
-ATOM 2192 H REX 1 13.831 27.701 31.971 1.00 0.00 0 H
-ATOM 2193 H REX 1 15.361 27.301 32.361 1.00 0.00 0 H
-ATOM 2194 O REX 1 11.831 31.971 19.811 1.00 0.00 0 O
-ATOM 2195 H REX 1 10.841 31.861 19.831 1.00 0.00 0 H
-ATOM 2196 H REX 1 12.171 32.121 20.741 1.00 0.00 0 H
-ATOM 2197 O REX 1 6.130 27.041 32.931 1.00 0.00 0 O
-ATOM 2198 H REX 1 6.690 27.851 32.761 1.00 0.00 0 H
-ATOM 2199 H REX 1 6.720 26.241 32.961 1.00 0.00 0 H
-ATOM 2200 O REX 1 14.931 36.291 28.211 1.00 0.00 0 O
-ATOM 2201 H REX 1 15.261 36.931 27.521 1.00 0.00 0 H
-ATOM 2202 H REX 1 15.591 36.231 28.961 1.00 0.00 0 H
-ATOM 2203 O REX 1 7.160 24.271 35.701 1.00 0.00 0 O
-ATOM 2204 H REX 1 7.350 24.921 36.441 1.00 0.00 0 H
-ATOM 2205 H REX 1 7.760 23.471 35.791 1.00 0.00 0 H
-ATOM 2206 O REX 1 14.501 30.821 34.951 1.00 0.00 0 O
-ATOM 2207 H REX 1 14.411 30.721 35.941 1.00 0.00 0 H
-ATOM 2208 H REX 1 15.461 30.751 34.691 1.00 0.00 0 H
-ATOM 2209 O REX 1 3.900 36.031 34.221 1.00 0.00 0 O
-ATOM 2210 H REX 1 2.990 36.441 34.201 1.00 0.00 0 H
-ATOM 2211 H REX 1 3.830 35.091 34.541 1.00 0.00 0 H
-ATOM 2212 O REX 1 16.741 27.451 31.161 1.00 0.00 0 O
-ATOM 2213 H REX 1 16.471 26.561 30.791 1.00 0.00 0 H
-ATOM 2214 H REX 1 16.751 28.131 30.431 1.00 0.00 0 H
-ATOM 2215 O REX 1 12.251 21.871 23.111 1.00 0.00 0 O
-ATOM 2216 H REX 1 12.901 21.131 23.001 1.00 0.00 0 H
-ATOM 2217 H REX 1 12.451 22.371 23.951 1.00 0.00 0 H
-ATOM 2218 O REX 1 5.940 26.071 25.141 1.00 0.00 0 O
-ATOM 2219 H REX 1 6.440 26.921 24.951 1.00 0.00 0 H
-ATOM 2220 H REX 1 5.060 26.091 24.661 1.00 0.00 0 H
-ATOM 2221 O REX 1 17.771 22.041 35.041 1.00 0.00 0 O
-ATOM 2222 H REX 1 17.601 22.351 34.101 1.00 0.00 0 H
-ATOM 2223 H REX 1 16.931 21.671 35.421 1.00 0.00 0 H
-ATOM 2224 O REX 1 17.301 27.961 33.791 1.00 0.00 0 O
-ATOM 2225 H REX 1 17.681 28.871 33.941 1.00 0.00 0 H
-ATOM 2226 H REX 1 17.221 27.791 32.801 1.00 0.00 0 H
-ATOM 2227 O REX 1 8.590 32.361 18.781 1.00 0.00 0 O
-ATOM 2228 H REX 1 8.130 32.511 19.661 1.00 0.00 0 H
-ATOM 2229 H REX 1 9.030 33.211 18.481 1.00 0.00 0 H
-ATOM 2230 O REX 1 6.610 36.521 28.151 1.00 0.00 0 O
-ATOM 2231 H REX 1 6.150 37.401 28.021 1.00 0.00 0 H
-ATOM 2232 H REX 1 7.600 36.641 28.081 1.00 0.00 0 H
-ATOM 2233 O REX 1 14.081 37.131 35.821 1.00 0.00 0 O
-ATOM 2234 H REX 1 13.121 37.021 35.551 1.00 0.00 0 H
-ATOM 2235 H REX 1 14.641 36.461 35.341 1.00 0.00 0 H
-ATOM 2236 O REX 1 8.590 28.181 27.231 1.00 0.00 0 O
-ATOM 2237 H REX 1 9.130 27.491 27.711 1.00 0.00 0 H
-ATOM 2238 H REX 1 8.270 28.871 27.891 1.00 0.00 0 H
-ATOM 2239 O REX 1 10.831 28.461 19.491 1.00 0.00 0 O
-ATOM 2240 H REX 1 10.601 28.991 18.671 1.00 0.00 0 H
-ATOM 2241 H REX 1 11.641 27.901 19.301 1.00 0.00 0 H
-ATOM 2242 O REX 1 18.611 34.311 27.131 1.00 0.00 0 O
-ATOM 2243 H REX 1 17.901 34.191 26.431 1.00 0.00 0 H
-ATOM 2244 H REX 1 18.621 33.521 27.731 1.00 0.00 0 H
-ATOM 2245 O REX 1 6.720 32.531 34.861 1.00 0.00 0 O
-ATOM 2246 H REX 1 5.940 32.031 35.241 1.00 0.00 0 H
-ATOM 2247 H REX 1 6.690 33.481 35.171 1.00 0.00 0 H
-ATOM 2248 O REX 1 18.241 20.541 30.891 1.00 0.00 0 O
-ATOM 2249 H REX 1 18.201 19.641 31.331 1.00 0.00 0 H
-ATOM 2250 H REX 1 18.271 20.431 29.901 1.00 0.00 0 H
-ATOM 2251 O REX 1 4.280 22.861 23.821 1.00 0.00 0 O
-ATOM 2252 H REX 1 4.580 22.141 23.201 1.00 0.00 0 H
-ATOM 2253 H REX 1 3.890 22.461 24.651 1.00 0.00 0 H
-ATOM 2254 O REX 1 17.051 33.491 29.661 1.00 0.00 0 O
-ATOM 2255 H REX 1 16.121 33.241 29.391 1.00 0.00 0 H
-ATOM 2256 H REX 1 17.311 32.991 30.481 1.00 0.00 0 H
-ATOM 2257 O REX 1 3.170 24.091 31.421 1.00 0.00 0 O
-ATOM 2258 H REX 1 3.550 23.501 32.141 1.00 0.00 0 H
-ATOM 2259 H REX 1 3.570 23.831 30.541 1.00 0.00 0 H
-ATOM 2260 O REX 1 8.120 34.481 25.491 1.00 0.00 0 O
-ATOM 2261 H REX 1 8.440 34.581 24.551 1.00 0.00 0 H
-ATOM 2262 H REX 1 7.330 33.861 25.511 1.00 0.00 0 H
-ATOM 2263 O REX 1 14.241 20.761 29.741 1.00 0.00 0 O
-ATOM 2264 H REX 1 14.761 20.111 30.291 1.00 0.00 0 H
-ATOM 2265 H REX 1 13.751 21.391 30.351 1.00 0.00 0 H
-ATOM 2266 O REX 1 10.011 18.961 30.161 1.00 0.00 0 O
-ATOM 2267 H REX 1 9.381 18.241 29.851 1.00 0.00 0 H
-ATOM 2268 H REX 1 10.941 18.601 30.161 1.00 0.00 0 H
-ATOM 2269 O REX 1 7.700 31.921 21.631 1.00 0.00 0 O
-ATOM 2270 H REX 1 7.240 31.051 21.801 1.00 0.00 0 H
-ATOM 2271 H REX 1 8.610 31.891 22.041 1.00 0.00 0 H
-ATOM 2272 O REX 1 6.180 34.291 31.461 1.00 0.00 0 O
-ATOM 2273 H REX 1 6.130 35.111 32.031 1.00 0.00 0 H
-ATOM 2274 H REX 1 7.070 34.261 31.011 1.00 0.00 0 H
-ATOM 2275 O REX 1 13.521 19.141 20.301 1.00 0.00 0 O
-ATOM 2276 H REX 1 13.871 18.731 19.461 1.00 0.00 0 H
-ATOM 2277 H REX 1 12.621 18.761 20.501 1.00 0.00 0 H
-ATOM 2278 O REX 1 13.001 23.151 25.531 1.00 0.00 0 O
-ATOM 2279 H REX 1 12.411 23.951 25.571 1.00 0.00 0 H
-ATOM 2280 H REX 1 13.151 22.801 26.461 1.00 0.00 0 H
-ATOM 2281 O REX 1 15.931 20.831 27.441 1.00 0.00 0 O
-ATOM 2282 H REX 1 15.091 20.821 27.981 1.00 0.00 0 H
-ATOM 2283 H REX 1 15.951 21.661 26.881 1.00 0.00 0 H
-ATOM 2284 O REX 1 8.750 35.081 21.991 1.00 0.00 0 O
-ATOM 2285 H REX 1 7.980 34.731 21.451 1.00 0.00 0 H
-ATOM 2286 H REX 1 8.430 35.791 22.611 1.00 0.00 0 H
-ATOM 2287 O REX 1 17.551 24.691 39.551 1.00 0.00 0 O
-ATOM 2288 H REX 1 17.431 24.561 38.561 1.00 0.00 0 H
-ATOM 2289 H REX 1 17.251 23.881 0.041 1.00 0.00 0 H
-ATOM 2290 O REX 1 6.060 28.261 38.471 1.00 0.00 0 O
-ATOM 2291 H REX 1 6.130 29.101 37.931 1.00 0.00 0 H
-ATOM 2292 H REX 1 6.520 28.391 39.351 1.00 0.00 0 H
-ATOM 2293 O REX 1 18.421 36.291 0.831 1.00 0.00 0 O
-ATOM 2294 H REX 1 18.961 36.001 1.631 1.00 0.00 0 H
-ATOM 2295 H REX 1 18.721 37.191 0.541 1.00 0.00 0 H
-ATOM 2296 O REX 1 0.270 34.581 38.411 1.00 0.00 0 O
-ATOM 2297 H REX 1 0.080 33.621 38.621 1.00 0.00 0 H
-ATOM 2298 H REX 1 39.940 35.161 39.161 1.00 0.00 0 H
-ATOM 2299 O REX 1 15.251 28.611 39.141 1.00 0.00 0 O
-ATOM 2300 H REX 1 14.621 27.851 39.271 1.00 0.00 0 H
-ATOM 2301 H REX 1 15.731 28.791 0.001 1.00 0.00 0 H
-ATOM 2302 O REX 1 5.980 25.911 39.941 1.00 0.00 0 O
-ATOM 2303 H REX 1 6.220 26.601 39.261 1.00 0.00 0 H
-ATOM 2304 H REX 1 5.200 26.241 0.481 1.00 0.00 0 H
-ATOM 2305 O REX 1 8.650 22.101 39.191 1.00 0.00 0 O
-ATOM 2306 H REX 1 9.240 22.731 38.701 1.00 0.00 0 H
-ATOM 2307 H REX 1 8.840 21.161 38.901 1.00 0.00 0 H
-ATOM 2308 O REX 1 10.081 33.181 2.011 1.00 0.00 0 O
-ATOM 2309 H REX 1 9.621 33.901 1.491 1.00 0.00 0 H
-ATOM 2310 H REX 1 10.041 33.381 2.991 1.00 0.00 0 H
-ATOM 2311 O REX 1 3.210 28.051 39.661 1.00 0.00 0 O
-ATOM 2312 H REX 1 4.030 28.441 39.241 1.00 0.00 0 H
-ATOM 2313 H REX 1 2.940 27.231 39.171 1.00 0.00 0 H
-ATOM 2314 O REX 1 16.321 32.391 38.051 1.00 0.00 0 O
-ATOM 2315 H REX 1 16.001 33.331 37.951 1.00 0.00 0 H
-ATOM 2316 H REX 1 15.561 31.761 37.931 1.00 0.00 0 H
-ATOM 2317 O REX 1 4.640 36.051 0.471 1.00 0.00 0 O
-ATOM 2318 H REX 1 4.970 36.441 1.331 1.00 0.00 0 H
-ATOM 2319 H REX 1 5.400 35.981 39.821 1.00 0.00 0 H
-ATOM 2320 O REX 1 6.140 19.841 38.411 1.00 0.00 0 O
-ATOM 2321 H REX 1 7.120 19.621 38.481 1.00 0.00 0 H
-ATOM 2322 H REX 1 5.830 19.671 37.481 1.00 0.00 0 H
-ATOM 2323 O REX 1 14.341 30.501 37.651 1.00 0.00 0 O
-ATOM 2324 H REX 1 14.661 29.741 38.221 1.00 0.00 0 H
-ATOM 2325 H REX 1 13.421 30.771 37.951 1.00 0.00 0 H
-ATOM 2326 O REX 1 2.970 18.971 38.951 1.00 0.00 0 O
-ATOM 2327 H REX 1 3.460 19.811 38.741 1.00 0.00 0 H
-ATOM 2328 H REX 1 3.590 18.321 39.401 1.00 0.00 0 H
-ATOM 2329 O REX 1 10.321 24.111 37.401 1.00 0.00 0 O
-ATOM 2330 H REX 1 9.911 24.931 37.011 1.00 0.00 0 H
-ATOM 2331 H REX 1 10.961 24.371 38.131 1.00 0.00 0 H
-ATOM 2332 O REX 1 18.571 26.951 1.011 1.00 0.00 0 O
-ATOM 2333 H REX 1 18.991 26.311 1.651 1.00 0.00 0 H
-ATOM 2334 H REX 1 18.191 26.441 0.231 1.00 0.00 0 H
-ATOM 2335 O REX 1 4.880 32.471 38.981 1.00 0.00 0 O
-ATOM 2336 H REX 1 4.010 32.321 39.451 1.00 0.00 0 H
-ATOM 2337 H REX 1 4.710 32.731 38.031 1.00 0.00 0 H
-ATOM 2338 O REX 1 13.901 24.371 38.021 1.00 0.00 0 O
-ATOM 2339 H REX 1 13.361 24.161 38.831 1.00 0.00 0 H
-ATOM 2340 H REX 1 14.811 23.961 38.111 1.00 0.00 0 H
-ATOM 2341 O REX 1 15.401 21.361 38.491 1.00 0.00 0 O
-ATOM 2342 H REX 1 14.791 20.611 38.721 1.00 0.00 0 H
-ATOM 2343 H REX 1 15.621 21.881 39.321 1.00 0.00 0 H
-ATOM 2344 O REX 1 13.031 27.001 37.661 1.00 0.00 0 O
-ATOM 2345 H REX 1 13.371 26.071 37.811 1.00 0.00 0 H
-ATOM 2346 H REX 1 13.211 27.271 36.711 1.00 0.00 0 H
-ATOM 2347 O REX 1 8.150 24.341 0.491 1.00 0.00 0 O
-ATOM 2348 H REX 1 8.220 23.451 0.031 1.00 0.00 0 H
-ATOM 2349 H REX 1 7.210 24.681 0.411 1.00 0.00 0 H
-ATOM 2350 O REX 1 4.730 23.621 39.151 1.00 0.00 0 O
-ATOM 2351 H REX 1 5.340 24.421 39.191 1.00 0.00 0 H
-ATOM 2352 H REX 1 3.780 23.931 39.221 1.00 0.00 0 H
-ATOM 2353 O REX 1 9.030 19.481 38.571 1.00 0.00 0 O
-ATOM 2354 H REX 1 9.540 19.491 37.711 1.00 0.00 0 H
-ATOM 2355 H REX 1 9.590 19.061 39.281 1.00 0.00 0 H
-ATOM 2356 O REX 1 17.261 19.971 2.471 1.00 0.00 0 O
-ATOM 2357 H REX 1 17.991 19.801 1.801 1.00 0.00 0 H
-ATOM 2358 H REX 1 16.951 19.101 2.851 1.00 0.00 0 H
-ATOM 2359 O REX 1 6.720 34.781 38.781 1.00 0.00 0 O
-ATOM 2360 H REX 1 6.810 34.881 37.791 1.00 0.00 0 H
-ATOM 2361 H REX 1 6.320 33.891 38.991 1.00 0.00 0 H
-ATOM 2362 O REX 1 11.941 34.741 37.551 1.00 0.00 0 O
-ATOM 2363 H REX 1 12.001 33.811 37.921 1.00 0.00 0 H
-ATOM 2364 H REX 1 11.351 34.741 36.751 1.00 0.00 0 H
-ATOM 2365 O REX 1 15.041 34.691 37.681 1.00 0.00 0 O
-ATOM 2366 H REX 1 14.121 35.061 37.751 1.00 0.00 0 H
-ATOM 2367 H REX 1 15.421 34.891 36.781 1.00 0.00 0 H
-ATOM 2368 O REX 1 11.831 31.971 38.431 1.00 0.00 0 O
-ATOM 2369 H REX 1 10.841 31.861 38.451 1.00 0.00 0 H
-ATOM 2370 H REX 1 12.171 32.121 39.361 1.00 0.00 0 H
-ATOM 2371 O REX 1 12.251 21.871 1.731 1.00 0.00 0 O
-ATOM 2372 H REX 1 12.901 21.131 1.621 1.00 0.00 0 H
-ATOM 2373 H REX 1 12.451 22.371 2.571 1.00 0.00 0 H
-ATOM 2374 O REX 1 8.590 32.361 37.401 1.00 0.00 0 O
-ATOM 2375 H REX 1 8.130 32.511 38.281 1.00 0.00 0 H
-ATOM 2376 H REX 1 9.030 33.211 37.101 1.00 0.00 0 H
-ATOM 2377 O REX 1 10.831 28.461 38.111 1.00 0.00 0 O
-ATOM 2378 H REX 1 10.601 28.991 37.291 1.00 0.00 0 H
-ATOM 2379 H REX 1 11.641 27.901 37.921 1.00 0.00 0 H
-ATOM 2380 O REX 1 13.521 19.141 38.921 1.00 0.00 0 O
-ATOM 2381 H REX 1 13.871 18.731 38.081 1.00 0.00 0 H
-ATOM 2382 H REX 1 12.621 18.761 39.121 1.00 0.00 0 H
-ATOM 2383 O REX 1 8.750 35.081 0.611 1.00 0.00 0 O
-ATOM 2384 H REX 1 7.980 34.731 0.071 1.00 0.00 0 H
-ATOM 2385 H REX 1 8.430 35.791 1.231 1.00 0.00 0 H
-ATOM 2386 O REX 1 4.380 1.161 14.991 1.00 0.00 0 O
-ATOM 2387 H REX 1 5.200 0.601 15.081 1.00 0.00 0 H
-ATOM 2388 H REX 1 3.570 0.581 15.031 1.00 0.00 0 H
-ATOM 2389 O REX 1 15.941 38.381 14.801 1.00 0.00 0 O
-ATOM 2390 H REX 1 15.761 39.051 14.081 1.00 0.00 0 H
-ATOM 2391 H REX 1 15.911 38.841 15.691 1.00 0.00 0 H
-ATOM 2392 O REX 1 8.090 37.281 5.020 1.00 0.00 0 O
-ATOM 2393 H REX 1 8.490 38.191 4.930 1.00 0.00 0 H
-ATOM 2394 H REX 1 7.090 37.361 5.080 1.00 0.00 0 H
-ATOM 2395 O REX 1 12.811 0.691 9.441 1.00 0.00 0 O
-ATOM 2396 H REX 1 11.951 0.191 9.311 1.00 0.00 0 H
-ATOM 2397 H REX 1 13.431 0.151 10.001 1.00 0.00 0 H
-ATOM 2398 O REX 1 5.500 39.201 8.850 1.00 0.00 0 O
-ATOM 2399 H REX 1 5.450 39.151 9.850 1.00 0.00 0 H
-ATOM 2400 H REX 1 5.520 0.161 8.560 1.00 0.00 0 H
-ATOM 2401 O REX 1 14.001 38.311 4.260 1.00 0.00 0 O
-ATOM 2402 H REX 1 13.761 37.941 3.360 1.00 0.00 0 H
-ATOM 2403 H REX 1 14.991 38.471 4.300 1.00 0.00 0 H
-ATOM 2404 O REX 1 15.471 39.461 17.291 1.00 0.00 0 O
-ATOM 2405 H REX 1 15.421 39.831 18.211 1.00 0.00 0 H
-ATOM 2406 H REX 1 14.751 38.771 17.171 1.00 0.00 0 H
-ATOM 2407 O REX 1 6.140 38.461 1.170 1.00 0.00 0 O
-ATOM 2408 H REX 1 7.120 38.241 1.240 1.00 0.00 0 H
-ATOM 2409 H REX 1 5.830 38.291 0.240 1.00 0.00 0 H
-ATOM 2410 O REX 1 7.810 39.881 17.491 1.00 0.00 0 O
-ATOM 2411 H REX 1 8.480 39.271 17.921 1.00 0.00 0 H
-ATOM 2412 H REX 1 7.080 0.071 18.141 1.00 0.00 0 H
-ATOM 2413 O REX 1 5.390 37.881 5.120 1.00 0.00 0 O
-ATOM 2414 H REX 1 4.580 37.891 5.700 1.00 0.00 0 H
-ATOM 2415 H REX 1 5.420 38.711 4.570 1.00 0.00 0 H
-ATOM 2416 O REX 1 5.610 39.461 11.471 1.00 0.00 0 O
-ATOM 2417 H REX 1 5.990 38.621 11.841 1.00 0.00 0 H
-ATOM 2418 H REX 1 4.730 39.651 11.911 1.00 0.00 0 H
-ATOM 2419 O REX 1 10.171 37.631 7.530 1.00 0.00 0 O
-ATOM 2420 H REX 1 9.451 37.681 6.840 1.00 0.00 0 H
-ATOM 2421 H REX 1 9.931 36.941 8.220 1.00 0.00 0 H
-ATOM 2422 O REX 1 9.150 38.131 14.021 1.00 0.00 0 O
-ATOM 2423 H REX 1 9.400 37.931 13.071 1.00 0.00 0 H
-ATOM 2424 H REX 1 9.870 38.691 14.441 1.00 0.00 0 H
-ATOM 2425 O REX 1 12.741 1.101 12.621 1.00 0.00 0 O
-ATOM 2426 H REX 1 12.951 1.841 13.261 1.00 0.00 0 H
-ATOM 2427 H REX 1 11.851 1.271 12.191 1.00 0.00 0 H
-ATOM 2428 O REX 1 10.131 38.291 17.701 1.00 0.00 0 O
-ATOM 2429 H REX 1 10.191 39.141 17.181 1.00 0.00 0 H
-ATOM 2430 H REX 1 10.451 37.531 17.131 1.00 0.00 0 H
-ATOM 2431 O REX 1 5.040 37.741 17.401 1.00 0.00 0 O
-ATOM 2432 H REX 1 4.620 37.171 16.701 1.00 0.00 0 H
-ATOM 2433 H REX 1 4.380 38.431 17.721 1.00 0.00 0 H
-ATOM 2434 O REX 1 3.070 39.371 12.311 1.00 0.00 0 O
-ATOM 2435 H REX 1 2.840 39.741 13.211 1.00 0.00 0 H
-ATOM 2436 H REX 1 2.770 38.421 12.251 1.00 0.00 0 H
-ATOM 2437 O REX 1 11.601 39.311 14.771 1.00 0.00 0 O
-ATOM 2438 H REX 1 11.601 39.951 15.541 1.00 0.00 0 H
-ATOM 2439 H REX 1 11.881 39.791 13.941 1.00 0.00 0 H
-ATOM 2440 O REX 1 9.030 38.101 1.330 1.00 0.00 0 O
-ATOM 2441 H REX 1 9.540 38.111 0.470 1.00 0.00 0 H
-ATOM 2442 H REX 1 9.590 37.681 2.040 1.00 0.00 0 H
-ATOM 2443 O REX 1 17.261 38.591 5.230 1.00 0.00 0 O
-ATOM 2444 H REX 1 17.991 38.421 4.560 1.00 0.00 0 H
-ATOM 2445 H REX 1 16.951 37.721 5.610 1.00 0.00 0 H
-ATOM 2446 O REX 1 18.411 38.991 9.631 1.00 0.00 0 O
-ATOM 2447 H REX 1 18.801 38.141 9.271 1.00 0.00 0 H
-ATOM 2448 H REX 1 17.431 39.011 9.441 1.00 0.00 0 H
-ATOM 2449 O REX 1 6.720 39.271 14.891 1.00 0.00 0 O
-ATOM 2450 H REX 1 7.620 39.111 14.491 1.00 0.00 0 H
-ATOM 2451 H REX 1 6.800 39.321 15.881 1.00 0.00 0 H
-ATOM 2452 O REX 1 17.771 0.661 16.421 1.00 0.00 0 O
-ATOM 2453 H REX 1 17.601 0.971 15.481 1.00 0.00 0 H
-ATOM 2454 H REX 1 16.931 0.291 16.801 1.00 0.00 0 H
-ATOM 2455 O REX 1 18.241 39.161 12.271 1.00 0.00 0 O
-ATOM 2456 H REX 1 18.201 38.261 12.711 1.00 0.00 0 H
-ATOM 2457 H REX 1 18.271 39.051 11.281 1.00 0.00 0 H
-ATOM 2458 O REX 1 14.241 39.381 11.121 1.00 0.00 0 O
-ATOM 2459 H REX 1 14.761 38.731 11.671 1.00 0.00 0 H
-ATOM 2460 H REX 1 13.751 0.011 11.731 1.00 0.00 0 H
-ATOM 2461 O REX 1 10.011 37.581 11.541 1.00 0.00 0 O
-ATOM 2462 H REX 1 9.381 36.861 11.231 1.00 0.00 0 H
-ATOM 2463 H REX 1 10.941 37.221 11.541 1.00 0.00 0 H
-ATOM 2464 O REX 1 13.521 37.761 1.680 1.00 0.00 0 O
-ATOM 2465 H REX 1 13.871 37.351 0.840 1.00 0.00 0 H
-ATOM 2466 H REX 1 12.621 37.381 1.880 1.00 0.00 0 H
-ATOM 2467 O REX 1 13.001 1.771 6.910 1.00 0.00 0 O
-ATOM 2468 H REX 1 12.411 2.571 6.950 1.00 0.00 0 H
-ATOM 2469 H REX 1 13.151 1.421 7.840 1.00 0.00 0 H
-ATOM 2470 O REX 1 15.931 39.451 8.820 1.00 0.00 0 O
-ATOM 2471 H REX 1 15.091 39.441 9.360 1.00 0.00 0 H
-ATOM 2472 H REX 1 15.951 0.281 8.260 1.00 0.00 0 H
-ATOM 2473 O REX 1 4.380 1.161 33.611 1.00 0.00 0 O
-ATOM 2474 H REX 1 5.200 0.601 33.701 1.00 0.00 0 H
-ATOM 2475 H REX 1 3.570 0.581 33.651 1.00 0.00 0 H
-ATOM 2476 O REX 1 15.941 38.381 33.421 1.00 0.00 0 O
-ATOM 2477 H REX 1 15.761 39.051 32.701 1.00 0.00 0 H
-ATOM 2478 H REX 1 15.911 38.841 34.311 1.00 0.00 0 H
-ATOM 2479 O REX 1 8.090 37.281 23.641 1.00 0.00 0 O
-ATOM 2480 H REX 1 8.490 38.191 23.551 1.00 0.00 0 H
-ATOM 2481 H REX 1 7.090 37.361 23.701 1.00 0.00 0 H
-ATOM 2482 O REX 1 12.811 0.691 28.061 1.00 0.00 0 O
-ATOM 2483 H REX 1 11.951 0.191 27.931 1.00 0.00 0 H
-ATOM 2484 H REX 1 13.431 0.151 28.621 1.00 0.00 0 H
-ATOM 2485 O REX 1 5.500 39.201 27.471 1.00 0.00 0 O
-ATOM 2486 H REX 1 5.450 39.151 28.471 1.00 0.00 0 H
-ATOM 2487 H REX 1 5.520 0.161 27.181 1.00 0.00 0 H
-ATOM 2488 O REX 1 14.001 38.311 22.881 1.00 0.00 0 O
-ATOM 2489 H REX 1 13.761 37.941 21.981 1.00 0.00 0 H
-ATOM 2490 H REX 1 14.991 38.471 22.921 1.00 0.00 0 H
-ATOM 2491 O REX 1 15.471 39.461 35.911 1.00 0.00 0 O
-ATOM 2492 H REX 1 15.421 39.831 36.831 1.00 0.00 0 H
-ATOM 2493 H REX 1 14.751 38.771 35.791 1.00 0.00 0 H
-ATOM 2494 O REX 1 6.140 38.461 19.791 1.00 0.00 0 O
-ATOM 2495 H REX 1 7.120 38.241 19.861 1.00 0.00 0 H
-ATOM 2496 H REX 1 5.830 38.291 18.861 1.00 0.00 0 H
-ATOM 2497 O REX 1 7.810 39.881 36.111 1.00 0.00 0 O
-ATOM 2498 H REX 1 8.480 39.271 36.541 1.00 0.00 0 H
-ATOM 2499 H REX 1 7.080 0.071 36.761 1.00 0.00 0 H
-ATOM 2500 O REX 1 5.390 37.881 23.741 1.00 0.00 0 O
-ATOM 2501 H REX 1 4.580 37.891 24.321 1.00 0.00 0 H
-ATOM 2502 H REX 1 5.420 38.711 23.191 1.00 0.00 0 H
-ATOM 2503 O REX 1 2.970 37.591 20.331 1.00 0.00 0 O
-ATOM 2504 H REX 1 3.460 38.431 20.121 1.00 0.00 0 H
-ATOM 2505 H REX 1 3.590 36.941 20.781 1.00 0.00 0 H
-ATOM 2506 O REX 1 5.610 39.461 30.091 1.00 0.00 0 O
-ATOM 2507 H REX 1 5.990 38.621 30.461 1.00 0.00 0 H
-ATOM 2508 H REX 1 4.730 39.651 30.531 1.00 0.00 0 H
-ATOM 2509 O REX 1 10.171 37.631 26.151 1.00 0.00 0 O
-ATOM 2510 H REX 1 9.451 37.681 25.461 1.00 0.00 0 H
-ATOM 2511 H REX 1 9.931 36.941 26.841 1.00 0.00 0 H
-ATOM 2512 O REX 1 9.150 38.131 32.641 1.00 0.00 0 O
-ATOM 2513 H REX 1 9.400 37.931 31.691 1.00 0.00 0 H
-ATOM 2514 H REX 1 9.870 38.691 33.061 1.00 0.00 0 H
-ATOM 2515 O REX 1 12.741 1.101 31.241 1.00 0.00 0 O
-ATOM 2516 H REX 1 12.951 1.841 31.881 1.00 0.00 0 H
-ATOM 2517 H REX 1 11.851 1.271 30.811 1.00 0.00 0 H
-ATOM 2518 O REX 1 10.131 38.291 36.321 1.00 0.00 0 O
-ATOM 2519 H REX 1 10.191 39.141 35.801 1.00 0.00 0 H
-ATOM 2520 H REX 1 10.451 37.531 35.751 1.00 0.00 0 H
-ATOM 2521 O REX 1 5.040 37.741 36.021 1.00 0.00 0 O
-ATOM 2522 H REX 1 4.620 37.171 35.321 1.00 0.00 0 H
-ATOM 2523 H REX 1 4.380 38.431 36.341 1.00 0.00 0 H
-ATOM 2524 O REX 1 3.070 39.371 30.931 1.00 0.00 0 O
-ATOM 2525 H REX 1 2.840 39.741 31.831 1.00 0.00 0 H
-ATOM 2526 H REX 1 2.770 38.421 30.871 1.00 0.00 0 H
-ATOM 2527 O REX 1 11.601 39.311 33.391 1.00 0.00 0 O
-ATOM 2528 H REX 1 11.601 39.951 34.161 1.00 0.00 0 H
-ATOM 2529 H REX 1 11.881 39.791 32.561 1.00 0.00 0 H
-ATOM 2530 O REX 1 9.030 38.101 19.951 1.00 0.00 0 O
-ATOM 2531 H REX 1 9.540 38.111 19.091 1.00 0.00 0 H
-ATOM 2532 H REX 1 9.590 37.681 20.661 1.00 0.00 0 H
-ATOM 2533 O REX 1 17.261 38.591 23.851 1.00 0.00 0 O
-ATOM 2534 H REX 1 17.991 38.421 23.181 1.00 0.00 0 H
-ATOM 2535 H REX 1 16.951 37.721 24.231 1.00 0.00 0 H
-ATOM 2536 O REX 1 18.411 38.991 28.251 1.00 0.00 0 O
-ATOM 2537 H REX 1 18.801 38.141 27.891 1.00 0.00 0 H
-ATOM 2538 H REX 1 17.431 39.011 28.061 1.00 0.00 0 H
-ATOM 2539 O REX 1 6.720 39.271 33.511 1.00 0.00 0 O
-ATOM 2540 H REX 1 7.620 39.111 33.111 1.00 0.00 0 H
-ATOM 2541 H REX 1 6.800 39.321 34.501 1.00 0.00 0 H
-ATOM 2542 O REX 1 0.750 0.691 18.951 1.00 0.00 0 O
-ATOM 2543 H REX 1 39.830 0.411 18.661 1.00 0.00 0 H
-ATOM 2544 H REX 1 1.060 1.461 18.391 1.00 0.00 0 H
-ATOM 2545 O REX 1 17.771 0.661 35.041 1.00 0.00 0 O
-ATOM 2546 H REX 1 17.601 0.971 34.101 1.00 0.00 0 H
-ATOM 2547 H REX 1 16.931 0.291 35.421 1.00 0.00 0 H
-ATOM 2548 O REX 1 18.241 39.161 30.891 1.00 0.00 0 O
-ATOM 2549 H REX 1 18.201 38.261 31.331 1.00 0.00 0 H
-ATOM 2550 H REX 1 18.271 39.051 29.901 1.00 0.00 0 H
-ATOM 2551 O REX 1 14.241 39.381 29.741 1.00 0.00 0 O
-ATOM 2552 H REX 1 14.761 38.731 30.291 1.00 0.00 0 H
-ATOM 2553 H REX 1 13.751 0.011 30.351 1.00 0.00 0 H
-ATOM 2554 O REX 1 10.011 37.581 30.161 1.00 0.00 0 O
-ATOM 2555 H REX 1 9.381 36.861 29.851 1.00 0.00 0 H
-ATOM 2556 H REX 1 10.941 37.221 30.161 1.00 0.00 0 H
-ATOM 2557 O REX 1 13.521 37.761 20.301 1.00 0.00 0 O
-ATOM 2558 H REX 1 13.871 37.351 19.461 1.00 0.00 0 H
-ATOM 2559 H REX 1 12.621 37.381 20.501 1.00 0.00 0 H
-ATOM 2560 O REX 1 13.001 1.771 25.531 1.00 0.00 0 O
-ATOM 2561 H REX 1 12.411 2.571 25.571 1.00 0.00 0 H
-ATOM 2562 H REX 1 13.151 1.421 26.461 1.00 0.00 0 H
-ATOM 2563 O REX 1 15.931 39.451 27.441 1.00 0.00 0 O
-ATOM 2564 H REX 1 15.091 39.441 27.981 1.00 0.00 0 H
-ATOM 2565 H REX 1 15.951 0.281 26.881 1.00 0.00 0 H
-ATOM 2566 O REX 1 6.140 38.461 38.411 1.00 0.00 0 O
-ATOM 2567 H REX 1 7.120 38.241 38.481 1.00 0.00 0 H
-ATOM 2568 H REX 1 5.830 38.291 37.481 1.00 0.00 0 H
-ATOM 2569 O REX 1 2.970 37.591 38.951 1.00 0.00 0 O
-ATOM 2570 H REX 1 3.460 38.431 38.741 1.00 0.00 0 H
-ATOM 2571 H REX 1 3.590 36.941 39.401 1.00 0.00 0 H
-ATOM 2572 O REX 1 9.030 38.101 38.571 1.00 0.00 0 O
-ATOM 2573 H REX 1 9.540 38.111 37.711 1.00 0.00 0 H
-ATOM 2574 H REX 1 9.590 37.681 39.281 1.00 0.00 0 H
-ATOM 2575 O REX 1 17.261 38.591 2.471 1.00 0.00 0 O
-ATOM 2576 H REX 1 17.991 38.421 1.801 1.00 0.00 0 H
-ATOM 2577 H REX 1 16.951 37.721 2.851 1.00 0.00 0 H
-ATOM 2578 O REX 1 0.750 0.691 37.571 1.00 0.00 0 O
-ATOM 2579 H REX 1 39.830 0.411 37.281 1.00 0.00 0 H
-ATOM 2580 H REX 1 1.060 1.461 37.011 1.00 0.00 0 H
-ATOM 2581 O REX 1 13.521 37.761 38.921 1.00 0.00 0 O
-ATOM 2582 H REX 1 13.871 37.351 38.081 1.00 0.00 0 H
-ATOM 2583 H REX 1 12.621 37.381 39.121 1.00 0.00 0 H
-ATOM 2584 O REX 1 20.921 6.280 1.130 1.00 0.00 0 O
-ATOM 2585 H REX 1 19.991 6.260 1.500 1.00 0.00 0 H
-ATOM 2586 H REX 1 20.931 5.890 0.210 1.00 0.00 0 H
-ATOM 2587 O REX 1 20.871 2.750 9.961 1.00 0.00 0 O
-ATOM 2588 H REX 1 21.221 2.580 10.881 1.00 0.00 0 H
-ATOM 2589 H REX 1 19.991 2.300 9.841 1.00 0.00 0 H
-ATOM 2590 O REX 1 18.811 3.680 6.470 1.00 0.00 0 O
-ATOM 2591 H REX 1 17.991 4.110 6.860 1.00 0.00 0 H
-ATOM 2592 H REX 1 18.531 2.950 5.840 1.00 0.00 0 H
-ATOM 2593 O REX 1 24.311 12.751 11.651 1.00 0.00 0 O
-ATOM 2594 H REX 1 23.381 12.681 11.281 1.00 0.00 0 H
-ATOM 2595 H REX 1 24.421 13.641 12.091 1.00 0.00 0 H
-ATOM 2596 O REX 1 34.171 15.111 7.030 1.00 0.00 0 O
-ATOM 2597 H REX 1 33.601 14.951 7.840 1.00 0.00 0 H
-ATOM 2598 H REX 1 33.581 15.211 6.230 1.00 0.00 0 H
-ATOM 2599 O REX 1 36.051 6.180 8.560 1.00 0.00 0 O
-ATOM 2600 H REX 1 36.381 7.120 8.560 1.00 0.00 0 H
-ATOM 2601 H REX 1 36.561 5.640 9.220 1.00 0.00 0 H
-ATOM 2602 O REX 1 29.971 7.030 7.170 1.00 0.00 0 O
-ATOM 2603 H REX 1 30.541 7.810 6.920 1.00 0.00 0 H
-ATOM 2604 H REX 1 29.371 7.290 7.930 1.00 0.00 0 H
-ATOM 2605 O REX 1 36.171 6.070 2.310 1.00 0.00 0 O
-ATOM 2606 H REX 1 36.051 5.940 1.320 1.00 0.00 0 H
-ATOM 2607 H REX 1 35.871 5.260 2.800 1.00 0.00 0 H
-ATOM 2608 O REX 1 26.301 11.441 10.231 1.00 0.00 0 O
-ATOM 2609 H REX 1 25.521 11.611 10.831 1.00 0.00 0 H
-ATOM 2610 H REX 1 26.641 12.311 9.871 1.00 0.00 0 H
-ATOM 2611 O REX 1 27.121 7.980 18.231 1.00 0.00 0 O
-ATOM 2612 H REX 1 27.081 8.740 18.881 1.00 0.00 0 H
-ATOM 2613 H REX 1 27.341 8.340 17.321 1.00 0.00 0 H
-ATOM 2614 O REX 1 25.471 10.121 6.650 1.00 0.00 0 O
-ATOM 2615 H REX 1 26.161 9.961 7.350 1.00 0.00 0 H
-ATOM 2616 H REX 1 24.741 10.691 7.030 1.00 0.00 0 H
-ATOM 2617 O REX 1 25.481 11.611 18.031 1.00 0.00 0 O
-ATOM 2618 H REX 1 26.081 12.401 18.171 1.00 0.00 0 H
-ATOM 2619 H REX 1 24.621 11.921 17.621 1.00 0.00 0 H
-ATOM 2620 O REX 1 21.971 14.351 10.611 1.00 0.00 0 O
-ATOM 2621 H REX 1 21.191 14.041 10.081 1.00 0.00 0 H
-ATOM 2622 H REX 1 22.551 14.931 10.041 1.00 0.00 0 H
-ATOM 2623 O REX 1 33.221 15.051 13.391 1.00 0.00 0 O
-ATOM 2624 H REX 1 33.461 15.991 13.651 1.00 0.00 0 H
-ATOM 2625 H REX 1 33.061 14.511 14.211 1.00 0.00 0 H
-ATOM 2626 O REX 1 23.001 3.920 14.991 1.00 0.00 0 O
-ATOM 2627 H REX 1 23.821 3.360 15.081 1.00 0.00 0 H
-ATOM 2628 H REX 1 22.191 3.340 15.031 1.00 0.00 0 H
-ATOM 2629 O REX 1 34.651 4.470 7.370 1.00 0.00 0 O
-ATOM 2630 H REX 1 33.911 4.930 6.870 1.00 0.00 0 H
-ATOM 2631 H REX 1 35.161 5.150 7.900 1.00 0.00 0 H
-ATOM 2632 O REX 1 20.931 17.131 4.830 1.00 0.00 0 O
-ATOM 2633 H REX 1 21.271 17.901 5.370 1.00 0.00 0 H
-ATOM 2634 H REX 1 21.371 17.131 3.930 1.00 0.00 0 H
-ATOM 2635 O REX 1 29.891 13.411 16.901 1.00 0.00 0 O
-ATOM 2636 H REX 1 30.361 13.411 17.781 1.00 0.00 0 H
-ATOM 2637 H REX 1 29.411 12.541 16.791 1.00 0.00 0 H
-ATOM 2638 O REX 1 20.921 14.341 5.380 1.00 0.00 0 O
-ATOM 2639 H REX 1 20.661 15.301 5.380 1.00 0.00 0 H
-ATOM 2640 H REX 1 20.211 13.801 5.830 1.00 0.00 0 H
-ATOM 2641 O REX 1 21.021 10.911 8.860 1.00 0.00 0 O
-ATOM 2642 H REX 1 21.161 10.071 9.380 1.00 0.00 0 H
-ATOM 2643 H REX 1 20.471 11.551 9.410 1.00 0.00 0 H
-ATOM 2644 O REX 1 24.821 17.861 14.391 1.00 0.00 0 O
-ATOM 2645 H REX 1 23.901 17.691 14.741 1.00 0.00 0 H
-ATOM 2646 H REX 1 25.101 18.781 14.651 1.00 0.00 0 H
-ATOM 2647 O REX 1 24.681 9.641 1.230 1.00 0.00 0 O
-ATOM 2648 H REX 1 24.751 10.481 0.690 1.00 0.00 0 H
-ATOM 2649 H REX 1 25.141 9.771 2.110 1.00 0.00 0 H
-ATOM 2650 O REX 1 34.561 1.140 14.801 1.00 0.00 0 O
-ATOM 2651 H REX 1 34.381 1.810 14.081 1.00 0.00 0 H
-ATOM 2652 H REX 1 34.531 1.600 15.691 1.00 0.00 0 H
-ATOM 2653 O REX 1 19.841 6.430 5.630 1.00 0.00 0 O
-ATOM 2654 H REX 1 19.391 5.550 5.800 1.00 0.00 0 H
-ATOM 2655 H REX 1 19.831 6.970 6.470 1.00 0.00 0 H
-ATOM 2656 O REX 1 37.041 17.671 3.590 1.00 0.00 0 O
-ATOM 2657 H REX 1 37.581 17.381 4.390 1.00 0.00 0 H
-ATOM 2658 H REX 1 37.341 18.571 3.300 1.00 0.00 0 H
-ATOM 2659 O REX 1 35.511 9.220 6.120 1.00 0.00 0 O
-ATOM 2660 H REX 1 36.461 8.930 6.200 1.00 0.00 0 H
-ATOM 2661 H REX 1 35.431 9.870 5.370 1.00 0.00 0 H
-ATOM 2662 O REX 1 35.031 11.081 4.320 1.00 0.00 0 O
-ATOM 2663 H REX 1 35.891 11.101 3.800 1.00 0.00 0 H
-ATOM 2664 H REX 1 35.171 11.551 5.200 1.00 0.00 0 H
-ATOM 2665 O REX 1 19.751 7.370 15.971 1.00 0.00 0 O
-ATOM 2666 H REX 1 20.631 7.240 16.421 1.00 0.00 0 H
-ATOM 2667 H REX 1 19.621 8.340 15.751 1.00 0.00 0 H
-ATOM 2668 O REX 1 24.751 13.651 7.260 1.00 0.00 0 O
-ATOM 2669 H REX 1 24.261 12.781 7.350 1.00 0.00 0 H
-ATOM 2670 H REX 1 24.521 14.081 6.390 1.00 0.00 0 H
-ATOM 2671 O REX 1 31.551 12.281 14.231 1.00 0.00 0 O
-ATOM 2672 H REX 1 31.921 11.551 13.651 1.00 0.00 0 H
-ATOM 2673 H REX 1 32.071 12.331 15.081 1.00 0.00 0 H
-ATOM 2674 O REX 1 26.711 0.040 5.020 1.00 0.00 0 O
-ATOM 2675 H REX 1 27.111 0.950 4.930 1.00 0.00 0 H
-ATOM 2676 H REX 1 25.711 0.120 5.080 1.00 0.00 0 H
-ATOM 2677 O REX 1 20.591 9.761 12.641 1.00 0.00 0 O
-ATOM 2678 H REX 1 21.481 9.311 12.501 1.00 0.00 0 H
-ATOM 2679 H REX 1 19.861 9.111 12.451 1.00 0.00 0 H
-ATOM 2680 O REX 1 33.871 9.991 1.900 1.00 0.00 0 O
-ATOM 2681 H REX 1 33.241 9.231 2.030 1.00 0.00 0 H
-ATOM 2682 H REX 1 34.351 10.171 2.760 1.00 0.00 0 H
-ATOM 2683 O REX 1 30.491 17.921 16.161 1.00 0.00 0 O
-ATOM 2684 H REX 1 30.731 18.521 15.401 1.00 0.00 0 H
-ATOM 2685 H REX 1 30.561 16.971 15.861 1.00 0.00 0 H
-ATOM 2686 O REX 1 21.791 2.510 18.011 1.00 0.00 0 O
-ATOM 2687 H REX 1 22.501 3.220 18.071 1.00 0.00 0 H
-ATOM 2688 H REX 1 20.911 2.900 18.291 1.00 0.00 0 H
-ATOM 2689 O REX 1 33.281 14.171 9.531 1.00 0.00 0 O
-ATOM 2690 H REX 1 32.691 14.231 10.331 1.00 0.00 0 H
-ATOM 2691 H REX 1 33.131 13.291 9.071 1.00 0.00 0 H
-ATOM 2692 O REX 1 35.291 17.141 5.720 1.00 0.00 0 O
-ATOM 2693 H REX 1 34.881 16.911 4.840 1.00 0.00 0 H
-ATOM 2694 H REX 1 35.111 16.401 6.370 1.00 0.00 0 H
-ATOM 2695 O REX 1 24.601 7.290 2.700 1.00 0.00 0 O
-ATOM 2696 H REX 1 24.841 7.980 2.020 1.00 0.00 0 H
-ATOM 2697 H REX 1 23.821 7.620 3.240 1.00 0.00 0 H
-ATOM 2698 O REX 1 31.431 3.450 9.441 1.00 0.00 0 O
-ATOM 2699 H REX 1 30.571 2.950 9.311 1.00 0.00 0 H
-ATOM 2700 H REX 1 32.051 2.910 10.001 1.00 0.00 0 H
-ATOM 2701 O REX 1 34.381 16.621 3.070 1.00 0.00 0 O
-ATOM 2702 H REX 1 35.271 17.081 3.100 1.00 0.00 0 H
-ATOM 2703 H REX 1 34.171 16.381 2.120 1.00 0.00 0 H
-ATOM 2704 O REX 1 26.691 6.050 14.651 1.00 0.00 0 O
-ATOM 2705 H REX 1 26.221 6.020 15.541 1.00 0.00 0 H
-ATOM 2706 H REX 1 26.181 5.500 13.991 1.00 0.00 0 H
-ATOM 2707 O REX 1 32.561 4.690 16.741 1.00 0.00 0 O
-ATOM 2708 H REX 1 32.361 5.120 17.621 1.00 0.00 0 H
-ATOM 2709 H REX 1 33.341 4.070 16.831 1.00 0.00 0 H
-ATOM 2710 O REX 1 28.351 8.900 15.721 1.00 0.00 0 O
-ATOM 2711 H REX 1 28.811 8.060 15.431 1.00 0.00 0 H
-ATOM 2712 H REX 1 27.791 9.240 14.971 1.00 0.00 0 H
-ATOM 2713 O REX 1 28.531 4.100 12.421 1.00 0.00 0 O
-ATOM 2714 H REX 1 27.761 4.440 12.961 1.00 0.00 0 H
-ATOM 2715 H REX 1 28.191 3.590 11.631 1.00 0.00 0 H
-ATOM 2716 O REX 1 29.031 7.010 4.290 1.00 0.00 0 O
-ATOM 2717 H REX 1 29.291 6.970 5.250 1.00 0.00 0 H
-ATOM 2718 H REX 1 28.181 6.500 4.150 1.00 0.00 0 H
-ATOM 2719 O REX 1 19.381 8.110 7.890 1.00 0.00 0 O
-ATOM 2720 H REX 1 20.371 7.990 7.980 1.00 0.00 0 H
-ATOM 2721 H REX 1 19.141 9.060 8.100 1.00 0.00 0 H
-ATOM 2722 O REX 1 19.921 18.211 15.711 1.00 0.00 0 O
-ATOM 2723 H REX 1 19.821 18.061 16.701 1.00 0.00 0 H
-ATOM 2724 H REX 1 19.061 18.571 15.351 1.00 0.00 0 H
-ATOM 2725 O REX 1 27.271 3.480 1.950 1.00 0.00 0 O
-ATOM 2726 H REX 1 27.861 4.110 1.460 1.00 0.00 0 H
-ATOM 2727 H REX 1 27.461 2.540 1.660 1.00 0.00 0 H
-ATOM 2728 O REX 1 35.811 5.850 18.311 1.00 0.00 0 O
-ATOM 2729 H REX 1 35.551 6.740 17.951 1.00 0.00 0 H
-ATOM 2730 H REX 1 35.791 5.170 17.581 1.00 0.00 0 H
-ATOM 2731 O REX 1 32.241 11.441 5.450 1.00 0.00 0 O
-ATOM 2732 H REX 1 33.071 11.151 4.970 1.00 0.00 0 H
-ATOM 2733 H REX 1 31.751 12.111 4.890 1.00 0.00 0 H
-ATOM 2734 O REX 1 24.121 1.960 8.850 1.00 0.00 0 O
-ATOM 2735 H REX 1 24.071 1.910 9.850 1.00 0.00 0 H
-ATOM 2736 H REX 1 24.141 2.920 8.560 1.00 0.00 0 H
-ATOM 2737 O REX 1 28.701 14.561 4.770 1.00 0.00 0 O
-ATOM 2738 H REX 1 28.241 15.281 4.250 1.00 0.00 0 H
-ATOM 2739 H REX 1 28.661 14.761 5.750 1.00 0.00 0 H
-ATOM 2740 O REX 1 22.131 18.011 8.530 1.00 0.00 0 O
-ATOM 2741 H REX 1 22.631 17.151 8.590 1.00 0.00 0 H
-ATOM 2742 H REX 1 22.781 18.781 8.500 1.00 0.00 0 H
-ATOM 2743 O REX 1 36.571 10.661 8.730 1.00 0.00 0 O
-ATOM 2744 H REX 1 35.951 10.511 7.970 1.00 0.00 0 H
-ATOM 2745 H REX 1 36.051 10.771 9.580 1.00 0.00 0 H
-ATOM 2746 O REX 1 30.891 15.501 15.061 1.00 0.00 0 O
-ATOM 2747 H REX 1 30.951 14.731 15.701 1.00 0.00 0 H
-ATOM 2748 H REX 1 30.371 15.241 14.261 1.00 0.00 0 H
-ATOM 2749 O REX 1 21.831 9.431 2.420 1.00 0.00 0 O
-ATOM 2750 H REX 1 22.651 9.821 2.000 1.00 0.00 0 H
-ATOM 2751 H REX 1 21.561 8.611 1.930 1.00 0.00 0 H
-ATOM 2752 O REX 1 33.201 7.350 7.280 1.00 0.00 0 O
-ATOM 2753 H REX 1 33.151 6.700 8.030 1.00 0.00 0 H
-ATOM 2754 H REX 1 34.001 7.940 7.410 1.00 0.00 0 H
-ATOM 2755 O REX 1 23.231 12.661 17.271 1.00 0.00 0 O
-ATOM 2756 H REX 1 22.731 12.671 16.411 1.00 0.00 0 H
-ATOM 2757 H REX 1 22.601 12.481 18.031 1.00 0.00 0 H
-ATOM 2758 O REX 1 29.731 17.761 2.370 1.00 0.00 0 O
-ATOM 2759 H REX 1 29.131 17.141 2.870 1.00 0.00 0 H
-ATOM 2760 H REX 1 30.041 17.321 1.520 1.00 0.00 0 H
-ATOM 2761 O REX 1 20.641 2.850 14.981 1.00 0.00 0 O
-ATOM 2762 H REX 1 19.841 3.450 14.851 1.00 0.00 0 H
-ATOM 2763 H REX 1 20.541 2.360 15.841 1.00 0.00 0 H
-ATOM 2764 O REX 1 34.941 13.771 0.810 1.00 0.00 0 O
-ATOM 2765 H REX 1 34.621 14.711 0.710 1.00 0.00 0 H
-ATOM 2766 H REX 1 34.181 13.141 0.690 1.00 0.00 0 H
-ATOM 2767 O REX 1 23.261 17.431 3.230 1.00 0.00 0 O
-ATOM 2768 H REX 1 23.591 17.821 4.090 1.00 0.00 0 H
-ATOM 2769 H REX 1 24.021 17.361 2.580 1.00 0.00 0 H
-ATOM 2770 O REX 1 32.621 1.070 4.260 1.00 0.00 0 O
-ATOM 2771 H REX 1 32.381 0.700 3.360 1.00 0.00 0 H
-ATOM 2772 H REX 1 33.611 1.230 4.300 1.00 0.00 0 H
-ATOM 2773 O REX 1 21.111 17.851 12.411 1.00 0.00 0 O
-ATOM 2774 H REX 1 21.681 17.201 12.911 1.00 0.00 0 H
-ATOM 2775 H REX 1 20.951 17.521 11.481 1.00 0.00 0 H
-ATOM 2776 O REX 1 28.021 16.981 9.040 1.00 0.00 0 O
-ATOM 2777 H REX 1 28.821 16.411 9.250 1.00 0.00 0 H
-ATOM 2778 H REX 1 27.531 16.581 8.270 1.00 0.00 0 H
-ATOM 2779 O REX 1 22.441 7.000 4.800 1.00 0.00 0 O
-ATOM 2780 H REX 1 22.891 6.100 4.770 1.00 0.00 0 H
-ATOM 2781 H REX 1 21.501 6.890 5.130 1.00 0.00 0 H
-ATOM 2782 O REX 1 34.091 2.220 17.291 1.00 0.00 0 O
-ATOM 2783 H REX 1 34.041 2.590 18.211 1.00 0.00 0 H
-ATOM 2784 H REX 1 33.371 1.530 17.171 1.00 0.00 0 H
-ATOM 2785 O REX 1 24.761 1.220 1.170 1.00 0.00 0 O
-ATOM 2786 H REX 1 25.741 1.000 1.240 1.00 0.00 0 H
-ATOM 2787 H REX 1 24.451 1.050 0.240 1.00 0.00 0 H
-ATOM 2788 O REX 1 26.431 2.640 17.491 1.00 0.00 0 O
-ATOM 2789 H REX 1 27.101 2.030 17.921 1.00 0.00 0 H
-ATOM 2790 H REX 1 25.701 2.830 18.141 1.00 0.00 0 H
-ATOM 2791 O REX 1 27.501 15.141 11.951 1.00 0.00 0 O
-ATOM 2792 H REX 1 27.271 14.891 11.011 1.00 0.00 0 H
-ATOM 2793 H REX 1 28.111 14.451 12.341 1.00 0.00 0 H
-ATOM 2794 O REX 1 32.131 5.900 14.331 1.00 0.00 0 O
-ATOM 2795 H REX 1 32.411 5.470 15.181 1.00 0.00 0 H
-ATOM 2796 H REX 1 32.381 6.860 14.341 1.00 0.00 0 H
-ATOM 2797 O REX 1 26.651 14.021 9.240 1.00 0.00 0 O
-ATOM 2798 H REX 1 27.551 14.161 8.820 1.00 0.00 0 H
-ATOM 2799 H REX 1 25.941 14.041 8.530 1.00 0.00 0 H
-ATOM 2800 O REX 1 27.841 5.030 8.990 1.00 0.00 0 O
-ATOM 2801 H REX 1 27.591 4.940 8.030 1.00 0.00 0 H
-ATOM 2802 H REX 1 28.321 4.210 9.300 1.00 0.00 0 H
-ATOM 2803 O REX 1 24.011 0.640 5.120 1.00 0.00 0 O
-ATOM 2804 H REX 1 23.201 0.650 5.700 1.00 0.00 0 H
-ATOM 2805 H REX 1 24.041 1.470 4.570 1.00 0.00 0 H
-ATOM 2806 O REX 1 32.961 11.881 0.410 1.00 0.00 0 O
-ATOM 2807 H REX 1 33.281 11.121 0.980 1.00 0.00 0 H
-ATOM 2808 H REX 1 32.041 12.151 0.710 1.00 0.00 0 H
-ATOM 2809 O REX 1 21.591 0.350 1.710 1.00 0.00 0 O
-ATOM 2810 H REX 1 22.081 1.190 1.500 1.00 0.00 0 H
-ATOM 2811 H REX 1 22.211 39.700 2.160 1.00 0.00 0 H
-ATOM 2812 O REX 1 27.971 2.360 4.800 1.00 0.00 0 O
-ATOM 2813 H REX 1 27.491 2.770 4.020 1.00 0.00 0 H
-ATOM 2814 H REX 1 28.961 2.340 4.610 1.00 0.00 0 H
-ATOM 2815 O REX 1 29.381 6.830 14.641 1.00 0.00 0 O
-ATOM 2816 H REX 1 28.581 6.220 14.671 1.00 0.00 0 H
-ATOM 2817 H REX 1 30.191 6.300 14.401 1.00 0.00 0 H
-ATOM 2818 O REX 1 30.891 15.701 7.930 1.00 0.00 0 O
-ATOM 2819 H REX 1 31.101 16.441 7.280 1.00 0.00 0 H
-ATOM 2820 H REX 1 31.571 15.701 8.660 1.00 0.00 0 H
-ATOM 2821 O REX 1 23.211 11.521 7.410 1.00 0.00 0 O
-ATOM 2822 H REX 1 22.501 11.251 8.060 1.00 0.00 0 H
-ATOM 2823 H REX 1 22.951 11.241 6.480 1.00 0.00 0 H
-ATOM 2824 O REX 1 31.331 17.971 5.910 1.00 0.00 0 O
-ATOM 2825 H REX 1 31.771 18.611 5.270 1.00 0.00 0 H
-ATOM 2826 H REX 1 30.831 18.491 6.610 1.00 0.00 0 H
-ATOM 2827 O REX 1 28.941 5.490 0.160 1.00 0.00 0 O
-ATOM 2828 H REX 1 28.531 6.310 39.770 1.00 0.00 0 H
-ATOM 2829 H REX 1 29.581 5.750 0.890 1.00 0.00 0 H
-ATOM 2830 O REX 1 19.401 5.560 13.861 1.00 0.00 0 O
-ATOM 2831 H REX 1 20.321 5.550 13.451 1.00 0.00 0 H
-ATOM 2832 H REX 1 19.341 6.300 14.531 1.00 0.00 0 H
-ATOM 2833 O REX 1 24.231 2.220 11.471 1.00 0.00 0 O
-ATOM 2834 H REX 1 24.611 1.380 11.841 1.00 0.00 0 H
-ATOM 2835 H REX 1 23.351 2.410 11.911 1.00 0.00 0 H
-ATOM 2836 O REX 1 27.281 4.540 6.420 1.00 0.00 0 O
-ATOM 2837 H REX 1 26.961 5.260 5.800 1.00 0.00 0 H
-ATOM 2838 H REX 1 27.521 3.730 5.890 1.00 0.00 0 H
-ATOM 2839 O REX 1 28.791 0.390 7.530 1.00 0.00 0 O
-ATOM 2840 H REX 1 28.071 0.440 6.840 1.00 0.00 0 H
-ATOM 2841 H REX 1 28.551 39.700 8.220 1.00 0.00 0 H
-ATOM 2842 O REX 1 32.911 11.731 8.670 1.00 0.00 0 O
-ATOM 2843 H REX 1 32.361 10.891 8.600 1.00 0.00 0 H
-ATOM 2844 H REX 1 33.171 12.021 7.750 1.00 0.00 0 H
-ATOM 2845 O REX 1 33.281 5.900 9.921 1.00 0.00 0 O
-ATOM 2846 H REX 1 32.981 4.950 9.991 1.00 0.00 0 H
-ATOM 2847 H REX 1 34.011 6.060 10.581 1.00 0.00 0 H
-ATOM 2848 O REX 1 37.191 8.330 3.770 1.00 0.00 0 O
-ATOM 2849 H REX 1 37.611 7.690 4.410 1.00 0.00 0 H
-ATOM 2850 H REX 1 36.811 7.820 2.990 1.00 0.00 0 H
-ATOM 2851 O REX 1 23.501 13.851 1.740 1.00 0.00 0 O
-ATOM 2852 H REX 1 22.631 13.701 2.210 1.00 0.00 0 H
-ATOM 2853 H REX 1 23.331 14.111 0.790 1.00 0.00 0 H
-ATOM 2854 O REX 1 35.261 12.801 6.570 1.00 0.00 0 O
-ATOM 2855 H REX 1 36.251 12.881 6.710 1.00 0.00 0 H
-ATOM 2856 H REX 1 34.811 13.641 6.880 1.00 0.00 0 H
-ATOM 2857 O REX 1 32.521 5.750 0.780 1.00 0.00 0 O
-ATOM 2858 H REX 1 31.981 5.540 1.590 1.00 0.00 0 H
-ATOM 2859 H REX 1 33.431 5.340 0.870 1.00 0.00 0 H
-ATOM 2860 O REX 1 23.891 2.560 3.280 1.00 0.00 0 O
-ATOM 2861 H REX 1 24.161 1.970 2.530 1.00 0.00 0 H
-ATOM 2862 H REX 1 23.891 3.510 2.970 1.00 0.00 0 H
-ATOM 2863 O REX 1 36.161 12.231 15.881 1.00 0.00 0 O
-ATOM 2864 H REX 1 37.071 11.841 15.751 1.00 0.00 0 H
-ATOM 2865 H REX 1 36.241 13.191 16.121 1.00 0.00 0 H
-ATOM 2866 O REX 1 29.261 13.471 13.401 1.00 0.00 0 O
-ATOM 2867 H REX 1 28.461 13.241 13.951 1.00 0.00 0 H
-ATOM 2868 H REX 1 30.091 13.211 13.891 1.00 0.00 0 H
-ATOM 2869 O REX 1 34.541 16.291 16.251 1.00 0.00 0 O
-ATOM 2870 H REX 1 34.811 16.631 15.351 1.00 0.00 0 H
-ATOM 2871 H REX 1 35.331 15.911 16.711 1.00 0.00 0 H
-ATOM 2872 O REX 1 29.731 11.951 11.001 1.00 0.00 0 O
-ATOM 2873 H REX 1 29.331 12.391 11.811 1.00 0.00 0 H
-ATOM 2874 H REX 1 29.321 12.321 10.171 1.00 0.00 0 H
-ATOM 2875 O REX 1 35.001 10.991 10.791 1.00 0.00 0 O
-ATOM 2876 H REX 1 35.051 11.801 11.381 1.00 0.00 0 H
-ATOM 2877 H REX 1 34.141 11.011 10.281 1.00 0.00 0 H
-ATOM 2878 O REX 1 27.771 0.890 14.021 1.00 0.00 0 O
-ATOM 2879 H REX 1 28.021 0.690 13.071 1.00 0.00 0 H
-ATOM 2880 H REX 1 28.491 1.450 14.441 1.00 0.00 0 H
-ATOM 2881 O REX 1 28.421 11.161 17.191 1.00 0.00 0 O
-ATOM 2882 H REX 1 27.431 11.221 17.291 1.00 0.00 0 H
-ATOM 2883 H REX 1 28.651 10.361 16.631 1.00 0.00 0 H
-ATOM 2884 O REX 1 25.671 10.501 3.680 1.00 0.00 0 O
-ATOM 2885 H REX 1 25.531 10.571 4.670 1.00 0.00 0 H
-ATOM 2886 H REX 1 26.511 9.991 3.500 1.00 0.00 0 H
-ATOM 2887 O REX 1 22.721 8.130 12.511 1.00 0.00 0 O
-ATOM 2888 H REX 1 23.581 8.250 13.011 1.00 0.00 0 H
-ATOM 2889 H REX 1 22.301 7.260 12.781 1.00 0.00 0 H
-ATOM 2890 O REX 1 31.361 3.860 12.621 1.00 0.00 0 O
-ATOM 2891 H REX 1 31.571 4.600 13.261 1.00 0.00 0 H
-ATOM 2892 H REX 1 30.471 4.030 12.191 1.00 0.00 0 H
-ATOM 2893 O REX 1 19.261 15.641 13.311 1.00 0.00 0 O
-ATOM 2894 H REX 1 18.801 16.461 12.971 1.00 0.00 0 H
-ATOM 2895 H REX 1 20.241 15.831 13.401 1.00 0.00 0 H
-ATOM 2896 O REX 1 22.291 11.001 5.010 1.00 0.00 0 O
-ATOM 2897 H REX 1 22.221 11.831 4.450 1.00 0.00 0 H
-ATOM 2898 H REX 1 22.331 10.201 4.410 1.00 0.00 0 H
-ATOM 2899 O REX 1 24.281 5.370 8.650 1.00 0.00 0 O
-ATOM 2900 H REX 1 24.401 6.030 7.910 1.00 0.00 0 H
-ATOM 2901 H REX 1 24.741 5.710 9.480 1.00 0.00 0 H
-ATOM 2902 O REX 1 31.141 13.481 3.880 1.00 0.00 0 O
-ATOM 2903 H REX 1 31.641 14.251 4.280 1.00 0.00 0 H
-ATOM 2904 H REX 1 30.191 13.501 4.200 1.00 0.00 0 H
-ATOM 2905 O REX 1 31.341 14.451 11.421 1.00 0.00 0 O
-ATOM 2906 H REX 1 31.811 14.581 12.291 1.00 0.00 0 H
-ATOM 2907 H REX 1 30.681 13.711 11.511 1.00 0.00 0 H
-ATOM 2908 O REX 1 34.441 6.390 4.720 1.00 0.00 0 O
-ATOM 2909 H REX 1 34.131 7.000 5.450 1.00 0.00 0 H
-ATOM 2910 H REX 1 34.941 6.910 4.030 1.00 0.00 0 H
-ATOM 2911 O REX 1 22.161 15.101 13.291 1.00 0.00 0 O
-ATOM 2912 H REX 1 21.951 14.661 12.421 1.00 0.00 0 H
-ATOM 2913 H REX 1 23.131 15.361 13.321 1.00 0.00 0 H
-ATOM 2914 O REX 1 22.641 7.510 15.981 1.00 0.00 0 O
-ATOM 2915 H REX 1 23.321 8.060 15.511 1.00 0.00 0 H
-ATOM 2916 H REX 1 23.041 6.630 16.251 1.00 0.00 0 H
-ATOM 2917 O REX 1 34.491 7.790 16.701 1.00 0.00 0 O
-ATOM 2918 H REX 1 33.571 8.170 16.651 1.00 0.00 0 H
-ATOM 2919 H REX 1 35.091 8.260 16.051 1.00 0.00 0 H
-ATOM 2920 O REX 1 28.751 1.050 17.701 1.00 0.00 0 O
-ATOM 2921 H REX 1 28.811 1.900 17.181 1.00 0.00 0 H
-ATOM 2922 H REX 1 29.071 0.290 17.131 1.00 0.00 0 H
-ATOM 2923 O REX 1 23.661 0.500 17.401 1.00 0.00 0 O
-ATOM 2924 H REX 1 23.241 39.930 16.701 1.00 0.00 0 H
-ATOM 2925 H REX 1 23.001 1.190 17.721 1.00 0.00 0 H
-ATOM 2926 O REX 1 24.351 8.700 10.291 1.00 0.00 0 O
-ATOM 2927 H REX 1 24.791 9.590 10.201 1.00 0.00 0 H
-ATOM 2928 H REX 1 23.721 8.700 11.061 1.00 0.00 0 H
-ATOM 2929 O REX 1 32.221 8.620 10.451 1.00 0.00 0 O
-ATOM 2930 H REX 1 31.471 8.620 9.791 1.00 0.00 0 H
-ATOM 2931 H REX 1 32.591 7.700 10.541 1.00 0.00 0 H
-ATOM 2932 O REX 1 30.711 5.250 2.750 1.00 0.00 0 O
-ATOM 2933 H REX 1 30.841 4.410 3.290 1.00 0.00 0 H
-ATOM 2934 H REX 1 30.421 5.990 3.350 1.00 0.00 0 H
-ATOM 2935 O REX 1 21.691 2.130 12.311 1.00 0.00 0 O
-ATOM 2936 H REX 1 21.461 2.500 13.211 1.00 0.00 0 H
-ATOM 2937 H REX 1 21.391 1.180 12.251 1.00 0.00 0 H
-ATOM 2938 O REX 1 18.991 13.101 12.821 1.00 0.00 0 O
-ATOM 2939 H REX 1 19.521 12.611 13.501 1.00 0.00 0 H
-ATOM 2940 H REX 1 19.211 14.081 12.871 1.00 0.00 0 H
-ATOM 2941 O REX 1 25.941 6.340 10.641 1.00 0.00 0 O
-ATOM 2942 H REX 1 26.531 6.080 9.881 1.00 0.00 0 H
-ATOM 2943 H REX 1 25.661 7.300 10.531 1.00 0.00 0 H
-ATOM 2944 O REX 1 35.901 9.351 18.541 1.00 0.00 0 O
-ATOM 2945 H REX 1 35.441 9.281 17.651 1.00 0.00 0 H
-ATOM 2946 H REX 1 35.281 9.791 19.201 1.00 0.00 0 H
-ATOM 2947 O REX 1 21.691 0.630 6.180 1.00 0.00 0 O
-ATOM 2948 H REX 1 21.581 1.570 6.510 1.00 0.00 0 H
-ATOM 2949 H REX 1 21.641 0.000 6.950 1.00 0.00 0 H
-ATOM 2950 O REX 1 34.841 3.670 3.740 1.00 0.00 0 O
-ATOM 2951 H REX 1 34.861 2.910 4.380 1.00 0.00 0 H
-ATOM 2952 H REX 1 34.361 4.440 4.140 1.00 0.00 0 H
-ATOM 2953 O REX 1 28.851 7.660 9.661 1.00 0.00 0 O
-ATOM 2954 H REX 1 29.001 7.870 10.621 1.00 0.00 0 H
-ATOM 2955 H REX 1 28.551 6.710 9.571 1.00 0.00 0 H
-ATOM 2956 O REX 1 28.421 15.731 17.001 1.00 0.00 0 O
-ATOM 2957 H REX 1 28.221 16.171 16.121 1.00 0.00 0 H
-ATOM 2958 H REX 1 28.811 14.821 16.841 1.00 0.00 0 H
-ATOM 2959 O REX 1 37.211 15.181 16.051 1.00 0.00 0 O
-ATOM 2960 H REX 1 37.351 15.451 15.101 1.00 0.00 0 H
-ATOM 2961 H REX 1 38.041 15.401 16.581 1.00 0.00 0 H
-ATOM 2962 O REX 1 22.121 8.980 18.041 1.00 0.00 0 O
-ATOM 2963 H REX 1 22.881 9.420 18.521 1.00 0.00 0 H
-ATOM 2964 H REX 1 22.471 8.510 17.221 1.00 0.00 0 H
-ATOM 2965 O REX 1 34.021 2.740 1.250 1.00 0.00 0 O
-ATOM 2966 H REX 1 33.411 1.990 1.480 1.00 0.00 0 H
-ATOM 2967 H REX 1 34.241 3.260 2.080 1.00 0.00 0 H
-ATOM 2968 O REX 1 31.651 8.380 0.420 1.00 0.00 0 O
-ATOM 2969 H REX 1 31.991 7.450 0.570 1.00 0.00 0 H
-ATOM 2970 H REX 1 31.831 8.650 39.470 1.00 0.00 0 H
-ATOM 2971 O REX 1 29.301 13.331 8.490 1.00 0.00 0 O
-ATOM 2972 H REX 1 29.371 12.491 7.940 1.00 0.00 0 H
-ATOM 2973 H REX 1 29.921 14.021 8.130 1.00 0.00 0 H
-ATOM 2974 O REX 1 21.811 8.100 9.491 1.00 0.00 0 O
-ATOM 2975 H REX 1 22.741 8.460 9.541 1.00 0.00 0 H
-ATOM 2976 H REX 1 21.751 7.250 10.011 1.00 0.00 0 H
-ATOM 2977 O REX 1 22.011 5.090 10.061 1.00 0.00 0 O
-ATOM 2978 H REX 1 21.491 4.260 9.891 1.00 0.00 0 H
-ATOM 2979 H REX 1 22.781 5.140 9.421 1.00 0.00 0 H
-ATOM 2980 O REX 1 23.731 4.150 18.081 1.00 0.00 0 O
-ATOM 2981 H REX 1 23.551 4.600 18.961 1.00 0.00 0 H
-ATOM 2982 H REX 1 24.151 4.800 17.451 1.00 0.00 0 H
-ATOM 2983 O REX 1 30.001 3.800 16.781 1.00 0.00 0 O
-ATOM 2984 H REX 1 29.551 4.430 17.421 1.00 0.00 0 H
-ATOM 2985 H REX 1 30.931 4.110 16.611 1.00 0.00 0 H
-ATOM 2986 O REX 1 30.221 2.070 14.771 1.00 0.00 0 O
-ATOM 2987 H REX 1 30.221 2.710 15.541 1.00 0.00 0 H
-ATOM 2988 H REX 1 30.501 2.550 13.941 1.00 0.00 0 H
-ATOM 2989 O REX 1 18.701 13.261 2.000 1.00 0.00 0 O
-ATOM 2990 H REX 1 17.771 13.471 1.690 1.00 0.00 0 H
-ATOM 2991 H REX 1 18.801 12.271 2.130 1.00 0.00 0 H
-ATOM 2992 O REX 1 19.501 18.011 9.270 1.00 0.00 0 O
-ATOM 2993 H REX 1 19.081 17.151 9.000 1.00 0.00 0 H
-ATOM 2994 H REX 1 20.441 18.041 8.930 1.00 0.00 0 H
-ATOM 2995 O REX 1 23.661 15.681 9.100 1.00 0.00 0 O
-ATOM 2996 H REX 1 24.321 16.421 9.190 1.00 0.00 0 H
-ATOM 2997 H REX 1 24.101 14.891 8.680 1.00 0.00 0 H
-ATOM 2998 O REX 1 28.641 7.960 12.381 1.00 0.00 0 O
-ATOM 2999 H REX 1 29.051 7.640 13.241 1.00 0.00 0 H
-ATOM 3000 H REX 1 27.681 7.690 12.351 1.00 0.00 0 H
-ATOM 3001 O REX 1 19.021 5.440 11.141 1.00 0.00 0 O
-ATOM 3002 H REX 1 19.871 5.110 10.731 1.00 0.00 0 H
-ATOM 3003 H REX 1 19.151 5.590 12.121 1.00 0.00 0 H
-ATOM 3004 O REX 1 20.511 5.200 17.221 1.00 0.00 0 O
-ATOM 3005 H REX 1 21.101 4.800 16.521 1.00 0.00 0 H
-ATOM 3006 H REX 1 19.931 5.910 16.811 1.00 0.00 0 H
-ATOM 3007 O REX 1 32.311 9.501 16.601 1.00 0.00 0 O
-ATOM 3008 H REX 1 32.701 10.391 16.801 1.00 0.00 0 H
-ATOM 3009 H REX 1 32.411 9.301 15.631 1.00 0.00 0 H
-ATOM 3010 O REX 1 26.771 5.720 3.250 1.00 0.00 0 O
-ATOM 3011 H REX 1 26.841 4.830 2.790 1.00 0.00 0 H
-ATOM 3012 H REX 1 25.831 6.060 3.170 1.00 0.00 0 H
-ATOM 3013 O REX 1 35.191 6.040 12.061 1.00 0.00 0 O
-ATOM 3014 H REX 1 34.811 5.350 12.681 1.00 0.00 0 H
-ATOM 3015 H REX 1 36.011 5.680 11.621 1.00 0.00 0 H
-ATOM 3016 O REX 1 21.141 15.641 17.441 1.00 0.00 0 O
-ATOM 3017 H REX 1 20.841 16.211 18.201 1.00 0.00 0 H
-ATOM 3018 H REX 1 21.071 14.671 17.701 1.00 0.00 0 H
-ATOM 3019 O REX 1 25.331 4.640 12.691 1.00 0.00 0 O
-ATOM 3020 H REX 1 24.991 3.750 12.391 1.00 0.00 0 H
-ATOM 3021 H REX 1 25.591 5.180 11.891 1.00 0.00 0 H
-ATOM 3022 O REX 1 27.921 16.781 14.651 1.00 0.00 0 O
-ATOM 3023 H REX 1 27.681 16.601 13.701 1.00 0.00 0 H
-ATOM 3024 H REX 1 28.221 17.721 14.751 1.00 0.00 0 H
-ATOM 3025 O REX 1 23.351 5.000 1.910 1.00 0.00 0 O
-ATOM 3026 H REX 1 23.961 5.800 1.950 1.00 0.00 0 H
-ATOM 3027 H REX 1 22.401 5.310 1.980 1.00 0.00 0 H
-ATOM 3028 O REX 1 20.211 11.371 14.661 1.00 0.00 0 O
-ATOM 3029 H REX 1 20.431 10.761 15.421 1.00 0.00 0 H
-ATOM 3030 H REX 1 20.311 10.881 13.801 1.00 0.00 0 H
-ATOM 3031 O REX 1 32.091 10.591 12.341 1.00 0.00 0 O
-ATOM 3032 H REX 1 32.331 9.961 11.601 1.00 0.00 0 H
-ATOM 3033 H REX 1 31.191 10.991 12.161 1.00 0.00 0 H
-ATOM 3034 O REX 1 31.641 8.550 3.090 1.00 0.00 0 O
-ATOM 3035 H REX 1 30.781 8.240 3.510 1.00 0.00 0 H
-ATOM 3036 H REX 1 31.601 8.410 2.100 1.00 0.00 0 H
-ATOM 3037 O REX 1 36.211 17.471 11.541 1.00 0.00 0 O
-ATOM 3038 H REX 1 36.821 17.771 10.811 1.00 0.00 0 H
-ATOM 3039 H REX 1 35.831 16.581 11.321 1.00 0.00 0 H
-ATOM 3040 O REX 1 31.141 17.311 11.281 1.00 0.00 0 O
-ATOM 3041 H REX 1 31.981 17.361 10.741 1.00 0.00 0 H
-ATOM 3042 H REX 1 30.911 16.351 11.461 1.00 0.00 0 H
-ATOM 3043 O REX 1 19.451 12.581 10.221 1.00 0.00 0 O
-ATOM 3044 H REX 1 19.401 12.571 11.221 1.00 0.00 0 H
-ATOM 3045 H REX 1 18.621 12.171 9.841 1.00 0.00 0 H
-ATOM 3046 O REX 1 25.501 16.621 17.161 1.00 0.00 0 O
-ATOM 3047 H REX 1 24.941 17.431 17.251 1.00 0.00 0 H
-ATOM 3048 H REX 1 26.021 16.661 16.301 1.00 0.00 0 H
-ATOM 3049 O REX 1 27.651 0.860 1.330 1.00 0.00 0 O
-ATOM 3050 H REX 1 28.161 0.870 0.470 1.00 0.00 0 H
-ATOM 3051 H REX 1 28.211 0.440 2.040 1.00 0.00 0 H
-ATOM 3052 O REX 1 32.501 15.731 4.770 1.00 0.00 0 O
-ATOM 3053 H REX 1 33.171 15.851 4.030 1.00 0.00 0 H
-ATOM 3054 H REX 1 32.101 16.621 5.000 1.00 0.00 0 H
-ATOM 3055 O REX 1 19.921 17.941 18.511 1.00 0.00 0 O
-ATOM 3056 H REX 1 19.511 17.201 19.041 1.00 0.00 0 H
-ATOM 3057 H REX 1 20.561 18.451 19.091 1.00 0.00 0 H
-ATOM 3058 O REX 1 31.421 9.270 6.720 1.00 0.00 0 O
-ATOM 3059 H REX 1 32.021 8.460 6.740 1.00 0.00 0 H
-ATOM 3060 H REX 1 31.821 9.960 6.120 1.00 0.00 0 H
-ATOM 3061 O REX 1 26.921 12.731 14.221 1.00 0.00 0 O
-ATOM 3062 H REX 1 26.871 13.061 15.171 1.00 0.00 0 H
-ATOM 3063 H REX 1 26.061 12.921 13.761 1.00 0.00 0 H
-ATOM 3064 O REX 1 25.341 16.161 1.540 1.00 0.00 0 O
-ATOM 3065 H REX 1 25.431 16.261 0.550 1.00 0.00 0 H
-ATOM 3066 H REX 1 24.941 15.271 1.750 1.00 0.00 0 H
-ATOM 3067 O REX 1 35.121 17.201 13.941 1.00 0.00 0 O
-ATOM 3068 H REX 1 35.651 17.301 13.101 1.00 0.00 0 H
-ATOM 3069 H REX 1 34.851 18.101 14.281 1.00 0.00 0 H
-ATOM 3070 O REX 1 37.031 1.750 9.631 1.00 0.00 0 O
-ATOM 3071 H REX 1 37.421 0.900 9.271 1.00 0.00 0 H
-ATOM 3072 H REX 1 36.051 1.770 9.441 1.00 0.00 0 H
-ATOM 3073 O REX 1 21.251 3.260 7.200 1.00 0.00 0 O
-ATOM 3074 H REX 1 20.461 3.770 6.860 1.00 0.00 0 H
-ATOM 3075 H REX 1 21.161 3.110 8.180 1.00 0.00 0 H
-ATOM 3076 O REX 1 30.561 16.121 0.310 1.00 0.00 0 O
-ATOM 3077 H REX 1 30.621 15.191 0.680 1.00 0.00 0 H
-ATOM 3078 H REX 1 29.971 16.121 39.510 1.00 0.00 0 H
-ATOM 3079 O REX 1 26.841 10.021 13.721 1.00 0.00 0 O
-ATOM 3080 H REX 1 27.241 10.011 12.801 1.00 0.00 0 H
-ATOM 3081 H REX 1 26.941 10.941 14.121 1.00 0.00 0 H
-ATOM 3082 O REX 1 27.781 9.100 2.910 1.00 0.00 0 O
-ATOM 3083 H REX 1 28.411 9.480 2.230 1.00 0.00 0 H
-ATOM 3084 H REX 1 28.181 8.270 3.300 1.00 0.00 0 H
-ATOM 3085 O REX 1 33.661 16.071 0.440 1.00 0.00 0 O
-ATOM 3086 H REX 1 32.741 16.441 0.510 1.00 0.00 0 H
-ATOM 3087 H REX 1 34.041 16.271 39.540 1.00 0.00 0 H
-ATOM 3088 O REX 1 22.341 12.881 14.901 1.00 0.00 0 O
-ATOM 3089 H REX 1 22.211 13.811 14.561 1.00 0.00 0 H
-ATOM 3090 H REX 1 21.501 12.361 14.771 1.00 0.00 0 H
-ATOM 3091 O REX 1 34.761 12.921 12.891 1.00 0.00 0 O
-ATOM 3092 H REX 1 35.361 12.951 13.691 1.00 0.00 0 H
-ATOM 3093 H REX 1 34.011 13.561 13.021 1.00 0.00 0 H
-ATOM 3094 O REX 1 29.011 10.981 6.960 1.00 0.00 0 O
-ATOM 3095 H REX 1 28.311 10.511 7.500 1.00 0.00 0 H
-ATOM 3096 H REX 1 29.601 10.301 6.530 1.00 0.00 0 H
-ATOM 3097 O REX 1 28.761 2.360 9.711 1.00 0.00 0 O
-ATOM 3098 H REX 1 28.681 2.000 8.781 1.00 0.00 0 H
-ATOM 3099 H REX 1 28.741 1.600 10.361 1.00 0.00 0 H
-ATOM 3100 O REX 1 24.521 14.871 4.910 1.00 0.00 0 O
-ATOM 3101 H REX 1 24.941 14.291 4.210 1.00 0.00 0 H
-ATOM 3102 H REX 1 24.081 15.661 4.470 1.00 0.00 0 H
-ATOM 3103 O REX 1 35.711 3.850 13.811 1.00 0.00 0 O
-ATOM 3104 H REX 1 36.441 4.540 13.851 1.00 0.00 0 H
-ATOM 3105 H REX 1 35.991 3.100 13.221 1.00 0.00 0 H
-ATOM 3106 O REX 1 21.171 13.481 2.900 1.00 0.00 0 O
-ATOM 3107 H REX 1 20.211 13.491 2.630 1.00 0.00 0 H
-ATOM 3108 H REX 1 21.291 14.011 3.740 1.00 0.00 0 H
-ATOM 3109 O REX 1 19.671 10.131 17.261 1.00 0.00 0 O
-ATOM 3110 H REX 1 18.901 9.801 17.801 1.00 0.00 0 H
-ATOM 3111 H REX 1 20.521 9.831 17.681 1.00 0.00 0 H
-ATOM 3112 O REX 1 25.341 2.030 14.891 1.00 0.00 0 O
-ATOM 3113 H REX 1 26.241 1.870 14.491 1.00 0.00 0 H
-ATOM 3114 H REX 1 25.421 2.080 15.881 1.00 0.00 0 H
-ATOM 3115 O REX 1 19.371 3.450 0.330 1.00 0.00 0 O
-ATOM 3116 H REX 1 18.451 3.170 0.040 1.00 0.00 0 H
-ATOM 3117 H REX 1 19.681 4.220 39.770 1.00 0.00 0 H
-ATOM 3118 O REX 1 33.021 8.560 13.981 1.00 0.00 0 O
-ATOM 3119 H REX 1 32.451 9.080 13.351 1.00 0.00 0 H
-ATOM 3120 H REX 1 33.981 8.680 13.741 1.00 0.00 0 H
-ATOM 3121 O REX 1 19.341 1.660 3.180 1.00 0.00 0 O
-ATOM 3122 H REX 1 19.171 2.490 2.640 1.00 0.00 0 H
-ATOM 3123 H REX 1 20.241 1.290 2.960 1.00 0.00 0 H
-ATOM 3124 O REX 1 30.451 13.351 1.190 1.00 0.00 0 O
-ATOM 3125 H REX 1 29.461 13.241 1.210 1.00 0.00 0 H
-ATOM 3126 H REX 1 30.791 13.501 2.120 1.00 0.00 0 H
-ATOM 3127 O REX 1 24.751 8.420 14.311 1.00 0.00 0 O
-ATOM 3128 H REX 1 25.311 9.230 14.141 1.00 0.00 0 H
-ATOM 3129 H REX 1 25.341 7.620 14.341 1.00 0.00 0 H
-ATOM 3130 O REX 1 33.551 17.671 9.591 1.00 0.00 0 O
-ATOM 3131 H REX 1 33.881 18.311 8.901 1.00 0.00 0 H
-ATOM 3132 H REX 1 34.211 17.611 10.341 1.00 0.00 0 H
-ATOM 3133 O REX 1 25.781 5.650 17.081 1.00 0.00 0 O
-ATOM 3134 H REX 1 25.971 6.300 17.821 1.00 0.00 0 H
-ATOM 3135 H REX 1 26.381 4.850 17.171 1.00 0.00 0 H
-ATOM 3136 O REX 1 33.121 12.201 16.331 1.00 0.00 0 O
-ATOM 3137 H REX 1 33.031 12.101 17.321 1.00 0.00 0 H
-ATOM 3138 H REX 1 34.081 12.131 16.071 1.00 0.00 0 H
-ATOM 3139 O REX 1 22.521 17.411 15.601 1.00 0.00 0 O
-ATOM 3140 H REX 1 21.611 17.821 15.581 1.00 0.00 0 H
-ATOM 3141 H REX 1 22.451 16.471 15.921 1.00 0.00 0 H
-ATOM 3142 O REX 1 35.361 8.830 12.541 1.00 0.00 0 O
-ATOM 3143 H REX 1 35.091 7.940 12.171 1.00 0.00 0 H
-ATOM 3144 H REX 1 35.371 9.510 11.811 1.00 0.00 0 H
-ATOM 3145 O REX 1 30.871 3.250 4.490 1.00 0.00 0 O
-ATOM 3146 H REX 1 31.521 2.510 4.380 1.00 0.00 0 H
-ATOM 3147 H REX 1 31.071 3.750 5.330 1.00 0.00 0 H
-ATOM 3148 O REX 1 24.561 7.450 6.520 1.00 0.00 0 O
-ATOM 3149 H REX 1 25.061 8.300 6.330 1.00 0.00 0 H
-ATOM 3150 H REX 1 23.681 7.470 6.040 1.00 0.00 0 H
-ATOM 3151 O REX 1 36.391 3.420 16.421 1.00 0.00 0 O
-ATOM 3152 H REX 1 36.221 3.730 15.481 1.00 0.00 0 H
-ATOM 3153 H REX 1 35.551 3.050 16.801 1.00 0.00 0 H
-ATOM 3154 O REX 1 35.921 9.341 15.171 1.00 0.00 0 O
-ATOM 3155 H REX 1 36.301 10.251 15.321 1.00 0.00 0 H
-ATOM 3156 H REX 1 35.841 9.171 14.181 1.00 0.00 0 H
-ATOM 3157 O REX 1 27.211 13.741 0.160 1.00 0.00 0 O
-ATOM 3158 H REX 1 26.751 13.891 1.040 1.00 0.00 0 H
-ATOM 3159 H REX 1 27.651 14.591 39.860 1.00 0.00 0 H
-ATOM 3160 O REX 1 25.231 17.901 9.531 1.00 0.00 0 O
-ATOM 3161 H REX 1 24.771 18.781 9.401 1.00 0.00 0 H
-ATOM 3162 H REX 1 26.221 18.021 9.461 1.00 0.00 0 H
-ATOM 3163 O REX 1 32.701 18.511 17.201 1.00 0.00 0 O
-ATOM 3164 H REX 1 31.741 18.401 16.931 1.00 0.00 0 H
-ATOM 3165 H REX 1 33.261 17.841 16.721 1.00 0.00 0 H
-ATOM 3166 O REX 1 27.211 9.561 8.610 1.00 0.00 0 O
-ATOM 3167 H REX 1 27.751 8.871 9.090 1.00 0.00 0 H
-ATOM 3168 H REX 1 26.891 10.251 9.270 1.00 0.00 0 H
-ATOM 3169 O REX 1 29.451 9.841 0.870 1.00 0.00 0 O
-ATOM 3170 H REX 1 29.221 10.371 0.050 1.00 0.00 0 H
-ATOM 3171 H REX 1 30.261 9.281 0.680 1.00 0.00 0 H
-ATOM 3172 O REX 1 37.231 15.691 8.510 1.00 0.00 0 O
-ATOM 3173 H REX 1 36.521 15.571 7.810 1.00 0.00 0 H
-ATOM 3174 H REX 1 37.241 14.901 9.110 1.00 0.00 0 H
-ATOM 3175 O REX 1 20.831 13.141 18.441 1.00 0.00 0 O
-ATOM 3176 H REX 1 20.181 12.411 18.231 1.00 0.00 0 H
-ATOM 3177 H REX 1 20.871 13.281 19.421 1.00 0.00 0 H
-ATOM 3178 O REX 1 19.411 12.401 6.530 1.00 0.00 0 O
-ATOM 3179 H REX 1 19.401 11.931 7.410 1.00 0.00 0 H
-ATOM 3180 H REX 1 20.231 12.121 6.020 1.00 0.00 0 H
-ATOM 3181 O REX 1 25.341 13.911 16.241 1.00 0.00 0 O
-ATOM 3182 H REX 1 24.561 13.411 16.621 1.00 0.00 0 H
-ATOM 3183 H REX 1 25.311 14.861 16.551 1.00 0.00 0 H
-ATOM 3184 O REX 1 36.861 1.920 12.271 1.00 0.00 0 O
-ATOM 3185 H REX 1 36.821 1.020 12.711 1.00 0.00 0 H
-ATOM 3186 H REX 1 36.891 1.810 11.281 1.00 0.00 0 H
-ATOM 3187 O REX 1 22.901 4.240 5.200 1.00 0.00 0 O
-ATOM 3188 H REX 1 23.201 3.520 4.580 1.00 0.00 0 H
-ATOM 3189 H REX 1 22.511 3.840 6.030 1.00 0.00 0 H
-ATOM 3190 O REX 1 35.671 14.871 11.041 1.00 0.00 0 O
-ATOM 3191 H REX 1 34.741 14.621 10.771 1.00 0.00 0 H
-ATOM 3192 H REX 1 35.931 14.371 11.861 1.00 0.00 0 H
-ATOM 3193 O REX 1 21.791 5.470 12.801 1.00 0.00 0 O
-ATOM 3194 H REX 1 22.171 4.880 13.521 1.00 0.00 0 H
-ATOM 3195 H REX 1 22.191 5.210 11.921 1.00 0.00 0 H
-ATOM 3196 O REX 1 26.741 15.861 6.870 1.00 0.00 0 O
-ATOM 3197 H REX 1 27.061 15.961 5.930 1.00 0.00 0 H
-ATOM 3198 H REX 1 25.951 15.241 6.890 1.00 0.00 0 H
-ATOM 3199 O REX 1 32.861 2.140 11.121 1.00 0.00 0 O
-ATOM 3200 H REX 1 33.381 1.490 11.671 1.00 0.00 0 H
-ATOM 3201 H REX 1 32.371 2.770 11.731 1.00 0.00 0 H
-ATOM 3202 O REX 1 28.631 0.340 11.541 1.00 0.00 0 O
-ATOM 3203 H REX 1 28.001 39.620 11.231 1.00 0.00 0 H
-ATOM 3204 H REX 1 29.561 39.980 11.541 1.00 0.00 0 H
-ATOM 3205 O REX 1 26.321 13.301 3.010 1.00 0.00 0 O
-ATOM 3206 H REX 1 25.861 12.431 3.180 1.00 0.00 0 H
-ATOM 3207 H REX 1 27.231 13.271 3.420 1.00 0.00 0 H
-ATOM 3208 O REX 1 24.801 15.671 12.841 1.00 0.00 0 O
-ATOM 3209 H REX 1 24.751 16.491 13.411 1.00 0.00 0 H
-ATOM 3210 H REX 1 25.691 15.641 12.391 1.00 0.00 0 H
-ATOM 3211 O REX 1 32.141 0.520 1.680 1.00 0.00 0 O
-ATOM 3212 H REX 1 32.491 0.110 0.840 1.00 0.00 0 H
-ATOM 3213 H REX 1 31.241 0.140 1.880 1.00 0.00 0 H
-ATOM 3214 O REX 1 31.621 4.530 6.910 1.00 0.00 0 O
-ATOM 3215 H REX 1 31.031 5.330 6.950 1.00 0.00 0 H
-ATOM 3216 H REX 1 31.771 4.180 7.840 1.00 0.00 0 H
-ATOM 3217 O REX 1 34.551 2.210 8.820 1.00 0.00 0 O
-ATOM 3218 H REX 1 33.711 2.200 9.360 1.00 0.00 0 H
-ATOM 3219 H REX 1 34.571 3.040 8.260 1.00 0.00 0 H
-ATOM 3220 O REX 1 19.011 10.771 3.000 1.00 0.00 0 O
-ATOM 3221 H REX 1 20.001 10.661 2.910 1.00 0.00 0 H
-ATOM 3222 H REX 1 18.611 9.911 3.320 1.00 0.00 0 H
-ATOM 3223 O REX 1 27.371 16.461 3.370 1.00 0.00 0 O
-ATOM 3224 H REX 1 26.601 16.111 2.830 1.00 0.00 0 H
-ATOM 3225 H REX 1 27.051 17.171 3.990 1.00 0.00 0 H
-ATOM 3226 O REX 1 20.921 6.280 19.751 1.00 0.00 0 O
-ATOM 3227 H REX 1 19.991 6.260 20.121 1.00 0.00 0 H
-ATOM 3228 H REX 1 20.931 5.890 18.831 1.00 0.00 0 H
-ATOM 3229 O REX 1 20.871 2.750 28.581 1.00 0.00 0 O
-ATOM 3230 H REX 1 21.221 2.580 29.501 1.00 0.00 0 H
-ATOM 3231 H REX 1 19.991 2.300 28.461 1.00 0.00 0 H
-ATOM 3232 O REX 1 18.811 3.680 25.091 1.00 0.00 0 O
-ATOM 3233 H REX 1 17.991 4.110 25.481 1.00 0.00 0 H
-ATOM 3234 H REX 1 18.531 2.950 24.461 1.00 0.00 0 H
-ATOM 3235 O REX 1 24.311 12.751 30.271 1.00 0.00 0 O
-ATOM 3236 H REX 1 23.381 12.681 29.901 1.00 0.00 0 H
-ATOM 3237 H REX 1 24.421 13.641 30.711 1.00 0.00 0 H
-ATOM 3238 O REX 1 34.171 15.111 25.651 1.00 0.00 0 O
-ATOM 3239 H REX 1 33.601 14.951 26.461 1.00 0.00 0 H
-ATOM 3240 H REX 1 33.581 15.211 24.851 1.00 0.00 0 H
-ATOM 3241 O REX 1 36.051 6.180 27.181 1.00 0.00 0 O
-ATOM 3242 H REX 1 36.381 7.120 27.181 1.00 0.00 0 H
-ATOM 3243 H REX 1 36.561 5.640 27.841 1.00 0.00 0 H
-ATOM 3244 O REX 1 29.971 7.030 25.791 1.00 0.00 0 O
-ATOM 3245 H REX 1 30.541 7.810 25.541 1.00 0.00 0 H
-ATOM 3246 H REX 1 29.371 7.290 26.551 1.00 0.00 0 H
-ATOM 3247 O REX 1 36.171 6.070 20.931 1.00 0.00 0 O
-ATOM 3248 H REX 1 36.051 5.940 19.941 1.00 0.00 0 H
-ATOM 3249 H REX 1 35.871 5.260 21.421 1.00 0.00 0 H
-ATOM 3250 O REX 1 26.301 11.441 28.851 1.00 0.00 0 O
-ATOM 3251 H REX 1 25.521 11.611 29.451 1.00 0.00 0 H
-ATOM 3252 H REX 1 26.641 12.311 28.491 1.00 0.00 0 H
-ATOM 3253 O REX 1 27.121 7.980 36.851 1.00 0.00 0 O
-ATOM 3254 H REX 1 27.081 8.740 37.501 1.00 0.00 0 H
-ATOM 3255 H REX 1 27.341 8.340 35.941 1.00 0.00 0 H
-ATOM 3256 O REX 1 25.471 10.121 25.271 1.00 0.00 0 O
-ATOM 3257 H REX 1 26.161 9.961 25.971 1.00 0.00 0 H
-ATOM 3258 H REX 1 24.741 10.691 25.651 1.00 0.00 0 H
-ATOM 3259 O REX 1 25.481 11.611 36.651 1.00 0.00 0 O
-ATOM 3260 H REX 1 26.081 12.401 36.791 1.00 0.00 0 H
-ATOM 3261 H REX 1 24.621 11.921 36.241 1.00 0.00 0 H
-ATOM 3262 O REX 1 21.971 14.351 29.231 1.00 0.00 0 O
-ATOM 3263 H REX 1 21.191 14.041 28.701 1.00 0.00 0 H
-ATOM 3264 H REX 1 22.551 14.931 28.661 1.00 0.00 0 H
-ATOM 3265 O REX 1 33.221 15.051 32.011 1.00 0.00 0 O
-ATOM 3266 H REX 1 33.461 15.991 32.271 1.00 0.00 0 H
-ATOM 3267 H REX 1 33.061 14.511 32.831 1.00 0.00 0 H
-ATOM 3268 O REX 1 23.001 3.920 33.611 1.00 0.00 0 O
-ATOM 3269 H REX 1 23.821 3.360 33.701 1.00 0.00 0 H
-ATOM 3270 H REX 1 22.191 3.340 33.651 1.00 0.00 0 H
-ATOM 3271 O REX 1 34.651 4.470 25.991 1.00 0.00 0 O
-ATOM 3272 H REX 1 33.911 4.930 25.491 1.00 0.00 0 H
-ATOM 3273 H REX 1 35.161 5.150 26.521 1.00 0.00 0 H
-ATOM 3274 O REX 1 20.931 17.131 23.451 1.00 0.00 0 O
-ATOM 3275 H REX 1 21.271 17.901 23.991 1.00 0.00 0 H
-ATOM 3276 H REX 1 21.371 17.131 22.551 1.00 0.00 0 H
-ATOM 3277 O REX 1 29.891 13.411 35.521 1.00 0.00 0 O
-ATOM 3278 H REX 1 30.361 13.411 36.401 1.00 0.00 0 H
-ATOM 3279 H REX 1 29.411 12.541 35.411 1.00 0.00 0 H
-ATOM 3280 O REX 1 20.921 14.341 24.001 1.00 0.00 0 O
-ATOM 3281 H REX 1 20.661 15.301 24.001 1.00 0.00 0 H
-ATOM 3282 H REX 1 20.211 13.801 24.451 1.00 0.00 0 H
-ATOM 3283 O REX 1 21.021 10.911 27.481 1.00 0.00 0 O
-ATOM 3284 H REX 1 21.161 10.071 28.001 1.00 0.00 0 H
-ATOM 3285 H REX 1 20.471 11.551 28.031 1.00 0.00 0 H
-ATOM 3286 O REX 1 24.821 17.861 33.011 1.00 0.00 0 O
-ATOM 3287 H REX 1 23.901 17.691 33.361 1.00 0.00 0 H
-ATOM 3288 H REX 1 25.101 18.781 33.271 1.00 0.00 0 H
-ATOM 3289 O REX 1 24.681 9.641 19.851 1.00 0.00 0 O
-ATOM 3290 H REX 1 24.751 10.481 19.311 1.00 0.00 0 H
-ATOM 3291 H REX 1 25.141 9.771 20.731 1.00 0.00 0 H
-ATOM 3292 O REX 1 34.561 1.140 33.421 1.00 0.00 0 O
-ATOM 3293 H REX 1 34.381 1.810 32.701 1.00 0.00 0 H
-ATOM 3294 H REX 1 34.531 1.600 34.311 1.00 0.00 0 H
-ATOM 3295 O REX 1 19.841 6.430 24.251 1.00 0.00 0 O
-ATOM 3296 H REX 1 19.391 5.550 24.421 1.00 0.00 0 H
-ATOM 3297 H REX 1 19.831 6.970 25.091 1.00 0.00 0 H
-ATOM 3298 O REX 1 37.041 17.671 22.211 1.00 0.00 0 O
-ATOM 3299 H REX 1 37.581 17.381 23.011 1.00 0.00 0 H
-ATOM 3300 H REX 1 37.341 18.571 21.921 1.00 0.00 0 H
-ATOM 3301 O REX 1 18.891 15.961 19.791 1.00 0.00 0 O
-ATOM 3302 H REX 1 18.701 15.001 20.001 1.00 0.00 0 H
-ATOM 3303 H REX 1 18.561 16.541 20.541 1.00 0.00 0 H
-ATOM 3304 O REX 1 35.511 9.220 24.741 1.00 0.00 0 O
-ATOM 3305 H REX 1 36.461 8.930 24.821 1.00 0.00 0 H
-ATOM 3306 H REX 1 35.431 9.870 23.991 1.00 0.00 0 H
-ATOM 3307 O REX 1 35.031 11.081 22.941 1.00 0.00 0 O
-ATOM 3308 H REX 1 35.891 11.101 22.421 1.00 0.00 0 H
-ATOM 3309 H REX 1 35.171 11.551 23.821 1.00 0.00 0 H
-ATOM 3310 O REX 1 19.751 7.370 34.591 1.00 0.00 0 O
-ATOM 3311 H REX 1 20.631 7.240 35.041 1.00 0.00 0 H
-ATOM 3312 H REX 1 19.621 8.340 34.371 1.00 0.00 0 H
-ATOM 3313 O REX 1 24.751 13.651 25.881 1.00 0.00 0 O
-ATOM 3314 H REX 1 24.261 12.781 25.971 1.00 0.00 0 H
-ATOM 3315 H REX 1 24.521 14.081 25.011 1.00 0.00 0 H
-ATOM 3316 O REX 1 31.551 12.281 32.851 1.00 0.00 0 O
-ATOM 3317 H REX 1 31.921 11.551 32.271 1.00 0.00 0 H
-ATOM 3318 H REX 1 32.071 12.331 33.701 1.00 0.00 0 H
-ATOM 3319 O REX 1 26.711 0.040 23.641 1.00 0.00 0 O
-ATOM 3320 H REX 1 27.111 0.950 23.551 1.00 0.00 0 H
-ATOM 3321 H REX 1 25.711 0.120 23.701 1.00 0.00 0 H
-ATOM 3322 O REX 1 20.591 9.761 31.261 1.00 0.00 0 O
-ATOM 3323 H REX 1 21.481 9.311 31.121 1.00 0.00 0 H
-ATOM 3324 H REX 1 19.861 9.111 31.071 1.00 0.00 0 H
-ATOM 3325 O REX 1 33.871 9.991 20.521 1.00 0.00 0 O
-ATOM 3326 H REX 1 33.241 9.231 20.651 1.00 0.00 0 H
-ATOM 3327 H REX 1 34.351 10.171 21.381 1.00 0.00 0 H
-ATOM 3328 O REX 1 30.491 17.921 34.781 1.00 0.00 0 O
-ATOM 3329 H REX 1 30.731 18.521 34.021 1.00 0.00 0 H
-ATOM 3330 H REX 1 30.561 16.971 34.481 1.00 0.00 0 H
-ATOM 3331 O REX 1 21.791 2.510 36.631 1.00 0.00 0 O
-ATOM 3332 H REX 1 22.501 3.220 36.691 1.00 0.00 0 H
-ATOM 3333 H REX 1 20.911 2.900 36.911 1.00 0.00 0 H
-ATOM 3334 O REX 1 33.281 14.171 28.151 1.00 0.00 0 O
-ATOM 3335 H REX 1 32.691 14.231 28.951 1.00 0.00 0 H
-ATOM 3336 H REX 1 33.131 13.291 27.691 1.00 0.00 0 H
-ATOM 3337 O REX 1 35.291 17.141 24.341 1.00 0.00 0 O
-ATOM 3338 H REX 1 34.881 16.911 23.461 1.00 0.00 0 H
-ATOM 3339 H REX 1 35.111 16.401 24.991 1.00 0.00 0 H
-ATOM 3340 O REX 1 24.601 7.290 21.321 1.00 0.00 0 O
-ATOM 3341 H REX 1 24.841 7.980 20.641 1.00 0.00 0 H
-ATOM 3342 H REX 1 23.821 7.620 21.861 1.00 0.00 0 H
-ATOM 3343 O REX 1 31.431 3.450 28.061 1.00 0.00 0 O
-ATOM 3344 H REX 1 30.571 2.950 27.931 1.00 0.00 0 H
-ATOM 3345 H REX 1 32.051 2.910 28.621 1.00 0.00 0 H
-ATOM 3346 O REX 1 34.381 16.621 21.691 1.00 0.00 0 O
-ATOM 3347 H REX 1 35.271 17.081 21.721 1.00 0.00 0 H
-ATOM 3348 H REX 1 34.171 16.381 20.741 1.00 0.00 0 H
-ATOM 3349 O REX 1 26.691 6.050 33.271 1.00 0.00 0 O
-ATOM 3350 H REX 1 26.221 6.020 34.161 1.00 0.00 0 H
-ATOM 3351 H REX 1 26.181 5.500 32.611 1.00 0.00 0 H
-ATOM 3352 O REX 1 32.561 4.690 35.361 1.00 0.00 0 O
-ATOM 3353 H REX 1 32.361 5.120 36.241 1.00 0.00 0 H
-ATOM 3354 H REX 1 33.341 4.070 35.451 1.00 0.00 0 H
-ATOM 3355 O REX 1 28.351 8.900 34.341 1.00 0.00 0 O
-ATOM 3356 H REX 1 28.811 8.060 34.051 1.00 0.00 0 H
-ATOM 3357 H REX 1 27.791 9.240 33.591 1.00 0.00 0 H
-ATOM 3358 O REX 1 28.531 4.100 31.041 1.00 0.00 0 O
-ATOM 3359 H REX 1 27.761 4.440 31.581 1.00 0.00 0 H
-ATOM 3360 H REX 1 28.191 3.590 30.251 1.00 0.00 0 H
-ATOM 3361 O REX 1 29.031 7.010 22.911 1.00 0.00 0 O
-ATOM 3362 H REX 1 29.291 6.970 23.871 1.00 0.00 0 H
-ATOM 3363 H REX 1 28.181 6.500 22.771 1.00 0.00 0 H
-ATOM 3364 O REX 1 19.381 8.110 26.511 1.00 0.00 0 O
-ATOM 3365 H REX 1 20.371 7.990 26.601 1.00 0.00 0 H
-ATOM 3366 H REX 1 19.141 9.060 26.721 1.00 0.00 0 H
-ATOM 3367 O REX 1 19.921 18.211 34.331 1.00 0.00 0 O
-ATOM 3368 H REX 1 19.821 18.061 35.321 1.00 0.00 0 H
-ATOM 3369 H REX 1 19.061 18.571 33.971 1.00 0.00 0 H
-ATOM 3370 O REX 1 27.271 3.480 20.571 1.00 0.00 0 O
-ATOM 3371 H REX 1 27.861 4.110 20.081 1.00 0.00 0 H
-ATOM 3372 H REX 1 27.461 2.540 20.281 1.00 0.00 0 H
-ATOM 3373 O REX 1 35.811 5.850 36.931 1.00 0.00 0 O
-ATOM 3374 H REX 1 35.551 6.740 36.571 1.00 0.00 0 H
-ATOM 3375 H REX 1 35.791 5.170 36.201 1.00 0.00 0 H
-ATOM 3376 O REX 1 32.241 11.441 24.071 1.00 0.00 0 O
-ATOM 3377 H REX 1 33.071 11.151 23.591 1.00 0.00 0 H
-ATOM 3378 H REX 1 31.751 12.111 23.511 1.00 0.00 0 H
-ATOM 3379 O REX 1 24.121 1.960 27.471 1.00 0.00 0 O
-ATOM 3380 H REX 1 24.071 1.910 28.471 1.00 0.00 0 H
-ATOM 3381 H REX 1 24.141 2.920 27.181 1.00 0.00 0 H
-ATOM 3382 O REX 1 28.701 14.561 23.391 1.00 0.00 0 O
-ATOM 3383 H REX 1 28.241 15.281 22.871 1.00 0.00 0 H
-ATOM 3384 H REX 1 28.661 14.761 24.371 1.00 0.00 0 H
-ATOM 3385 O REX 1 22.131 18.011 27.151 1.00 0.00 0 O
-ATOM 3386 H REX 1 22.631 17.151 27.211 1.00 0.00 0 H
-ATOM 3387 H REX 1 22.781 18.781 27.121 1.00 0.00 0 H
-ATOM 3388 O REX 1 36.571 10.661 27.351 1.00 0.00 0 O
-ATOM 3389 H REX 1 35.951 10.511 26.591 1.00 0.00 0 H
-ATOM 3390 H REX 1 36.051 10.771 28.201 1.00 0.00 0 H
-ATOM 3391 O REX 1 30.891 15.501 33.681 1.00 0.00 0 O
-ATOM 3392 H REX 1 30.951 14.731 34.321 1.00 0.00 0 H
-ATOM 3393 H REX 1 30.371 15.241 32.881 1.00 0.00 0 H
-ATOM 3394 O REX 1 21.831 9.431 21.041 1.00 0.00 0 O
-ATOM 3395 H REX 1 22.651 9.821 20.621 1.00 0.00 0 H
-ATOM 3396 H REX 1 21.561 8.611 20.551 1.00 0.00 0 H
-ATOM 3397 O REX 1 33.201 7.350 25.901 1.00 0.00 0 O
-ATOM 3398 H REX 1 33.151 6.700 26.651 1.00 0.00 0 H
-ATOM 3399 H REX 1 34.001 7.940 26.031 1.00 0.00 0 H
-ATOM 3400 O REX 1 23.231 12.661 35.891 1.00 0.00 0 O
-ATOM 3401 H REX 1 22.731 12.671 35.031 1.00 0.00 0 H
-ATOM 3402 H REX 1 22.601 12.481 36.651 1.00 0.00 0 H
-ATOM 3403 O REX 1 29.731 17.761 20.991 1.00 0.00 0 O
-ATOM 3404 H REX 1 29.131 17.141 21.491 1.00 0.00 0 H
-ATOM 3405 H REX 1 30.041 17.321 20.141 1.00 0.00 0 H
-ATOM 3406 O REX 1 20.641 2.850 33.601 1.00 0.00 0 O
-ATOM 3407 H REX 1 19.841 3.450 33.471 1.00 0.00 0 H
-ATOM 3408 H REX 1 20.541 2.360 34.461 1.00 0.00 0 H
-ATOM 3409 O REX 1 34.941 13.771 19.431 1.00 0.00 0 O
-ATOM 3410 H REX 1 34.621 14.711 19.331 1.00 0.00 0 H
-ATOM 3411 H REX 1 34.181 13.141 19.311 1.00 0.00 0 H
-ATOM 3412 O REX 1 23.261 17.431 21.851 1.00 0.00 0 O
-ATOM 3413 H REX 1 23.591 17.821 22.711 1.00 0.00 0 H
-ATOM 3414 H REX 1 24.021 17.361 21.201 1.00 0.00 0 H
-ATOM 3415 O REX 1 32.621 1.070 22.881 1.00 0.00 0 O
-ATOM 3416 H REX 1 32.381 0.700 21.981 1.00 0.00 0 H
-ATOM 3417 H REX 1 33.611 1.230 22.921 1.00 0.00 0 H
-ATOM 3418 O REX 1 21.111 17.851 31.031 1.00 0.00 0 O
-ATOM 3419 H REX 1 21.681 17.201 31.531 1.00 0.00 0 H
-ATOM 3420 H REX 1 20.951 17.521 30.101 1.00 0.00 0 H
-ATOM 3421 O REX 1 28.021 16.981 27.661 1.00 0.00 0 O
-ATOM 3422 H REX 1 28.821 16.411 27.871 1.00 0.00 0 H
-ATOM 3423 H REX 1 27.531 16.581 26.891 1.00 0.00 0 H
-ATOM 3424 O REX 1 22.441 7.000 23.421 1.00 0.00 0 O
-ATOM 3425 H REX 1 22.891 6.100 23.391 1.00 0.00 0 H
-ATOM 3426 H REX 1 21.501 6.890 23.751 1.00 0.00 0 H
-ATOM 3427 O REX 1 34.091 2.220 35.911 1.00 0.00 0 O
-ATOM 3428 H REX 1 34.041 2.590 36.831 1.00 0.00 0 H
-ATOM 3429 H REX 1 33.371 1.530 35.791 1.00 0.00 0 H
-ATOM 3430 O REX 1 24.761 1.220 19.791 1.00 0.00 0 O
-ATOM 3431 H REX 1 25.741 1.000 19.861 1.00 0.00 0 H
-ATOM 3432 H REX 1 24.451 1.050 18.861 1.00 0.00 0 H
-ATOM 3433 O REX 1 26.431 2.640 36.111 1.00 0.00 0 O
-ATOM 3434 H REX 1 27.101 2.030 36.541 1.00 0.00 0 H
-ATOM 3435 H REX 1 25.701 2.830 36.761 1.00 0.00 0 H
-ATOM 3436 O REX 1 27.501 15.141 30.571 1.00 0.00 0 O
-ATOM 3437 H REX 1 27.271 14.891 29.631 1.00 0.00 0 H
-ATOM 3438 H REX 1 28.111 14.451 30.961 1.00 0.00 0 H
-ATOM 3439 O REX 1 32.131 5.900 32.951 1.00 0.00 0 O
-ATOM 3440 H REX 1 32.411 5.470 33.801 1.00 0.00 0 H
-ATOM 3441 H REX 1 32.381 6.860 32.961 1.00 0.00 0 H
-ATOM 3442 O REX 1 26.651 14.021 27.861 1.00 0.00 0 O
-ATOM 3443 H REX 1 27.551 14.161 27.441 1.00 0.00 0 H
-ATOM 3444 H REX 1 25.941 14.041 27.151 1.00 0.00 0 H
-ATOM 3445 O REX 1 27.841 5.030 27.611 1.00 0.00 0 O
-ATOM 3446 H REX 1 27.591 4.940 26.651 1.00 0.00 0 H
-ATOM 3447 H REX 1 28.321 4.210 27.921 1.00 0.00 0 H
-ATOM 3448 O REX 1 24.011 0.640 23.741 1.00 0.00 0 O
-ATOM 3449 H REX 1 23.201 0.650 24.321 1.00 0.00 0 H
-ATOM 3450 H REX 1 24.041 1.470 23.191 1.00 0.00 0 H
-ATOM 3451 O REX 1 32.961 11.881 19.031 1.00 0.00 0 O
-ATOM 3452 H REX 1 33.281 11.121 19.601 1.00 0.00 0 H
-ATOM 3453 H REX 1 32.041 12.151 19.331 1.00 0.00 0 H
-ATOM 3454 O REX 1 21.591 0.350 20.331 1.00 0.00 0 O
-ATOM 3455 H REX 1 22.081 1.190 20.121 1.00 0.00 0 H
-ATOM 3456 H REX 1 22.211 39.700 20.781 1.00 0.00 0 H
-ATOM 3457 O REX 1 27.971 2.360 23.421 1.00 0.00 0 O
-ATOM 3458 H REX 1 27.491 2.770 22.641 1.00 0.00 0 H
-ATOM 3459 H REX 1 28.961 2.340 23.231 1.00 0.00 0 H
-ATOM 3460 O REX 1 29.381 6.830 33.261 1.00 0.00 0 O
-ATOM 3461 H REX 1 28.581 6.220 33.291 1.00 0.00 0 H
-ATOM 3462 H REX 1 30.191 6.300 33.021 1.00 0.00 0 H
-ATOM 3463 O REX 1 30.891 15.701 26.551 1.00 0.00 0 O
-ATOM 3464 H REX 1 31.101 16.441 25.901 1.00 0.00 0 H
-ATOM 3465 H REX 1 31.571 15.701 27.281 1.00 0.00 0 H
-ATOM 3466 O REX 1 23.211 11.521 26.031 1.00 0.00 0 O
-ATOM 3467 H REX 1 22.501 11.251 26.681 1.00 0.00 0 H
-ATOM 3468 H REX 1 22.951 11.241 25.101 1.00 0.00 0 H
-ATOM 3469 O REX 1 31.331 17.971 24.531 1.00 0.00 0 O
-ATOM 3470 H REX 1 31.771 18.611 23.891 1.00 0.00 0 H
-ATOM 3471 H REX 1 30.831 18.491 25.231 1.00 0.00 0 H
-ATOM 3472 O REX 1 28.941 5.490 18.781 1.00 0.00 0 O
-ATOM 3473 H REX 1 28.531 6.310 18.391 1.00 0.00 0 H
-ATOM 3474 H REX 1 29.581 5.750 19.511 1.00 0.00 0 H
-ATOM 3475 O REX 1 19.401 5.560 32.481 1.00 0.00 0 O
-ATOM 3476 H REX 1 20.321 5.550 32.071 1.00 0.00 0 H
-ATOM 3477 H REX 1 19.341 6.300 33.151 1.00 0.00 0 H
-ATOM 3478 O REX 1 24.231 2.220 30.091 1.00 0.00 0 O
-ATOM 3479 H REX 1 24.611 1.380 30.461 1.00 0.00 0 H
-ATOM 3480 H REX 1 23.351 2.410 30.531 1.00 0.00 0 H
-ATOM 3481 O REX 1 27.281 4.540 25.041 1.00 0.00 0 O
-ATOM 3482 H REX 1 26.961 5.260 24.421 1.00 0.00 0 H
-ATOM 3483 H REX 1 27.521 3.730 24.511 1.00 0.00 0 H
-ATOM 3484 O REX 1 28.791 0.390 26.151 1.00 0.00 0 O
-ATOM 3485 H REX 1 28.071 0.440 25.461 1.00 0.00 0 H
-ATOM 3486 H REX 1 28.551 39.700 26.841 1.00 0.00 0 H
-ATOM 3487 O REX 1 32.911 11.731 27.291 1.00 0.00 0 O
-ATOM 3488 H REX 1 32.361 10.891 27.221 1.00 0.00 0 H
-ATOM 3489 H REX 1 33.171 12.021 26.371 1.00 0.00 0 H
-ATOM 3490 O REX 1 33.281 5.900 28.541 1.00 0.00 0 O
-ATOM 3491 H REX 1 32.981 4.950 28.611 1.00 0.00 0 H
-ATOM 3492 H REX 1 34.011 6.060 29.201 1.00 0.00 0 H
-ATOM 3493 O REX 1 37.191 8.330 22.391 1.00 0.00 0 O
-ATOM 3494 H REX 1 37.611 7.690 23.031 1.00 0.00 0 H
-ATOM 3495 H REX 1 36.811 7.820 21.611 1.00 0.00 0 H
-ATOM 3496 O REX 1 23.501 13.851 20.361 1.00 0.00 0 O
-ATOM 3497 H REX 1 22.631 13.701 20.831 1.00 0.00 0 H
-ATOM 3498 H REX 1 23.331 14.111 19.411 1.00 0.00 0 H
-ATOM 3499 O REX 1 35.261 12.801 25.191 1.00 0.00 0 O
-ATOM 3500 H REX 1 36.251 12.881 25.331 1.00 0.00 0 H
-ATOM 3501 H REX 1 34.811 13.641 25.501 1.00 0.00 0 H
-ATOM 3502 O REX 1 32.521 5.750 19.401 1.00 0.00 0 O
-ATOM 3503 H REX 1 31.981 5.540 20.211 1.00 0.00 0 H
-ATOM 3504 H REX 1 33.431 5.340 19.491 1.00 0.00 0 H
-ATOM 3505 O REX 1 23.891 2.560 21.901 1.00 0.00 0 O
-ATOM 3506 H REX 1 24.161 1.970 21.151 1.00 0.00 0 H
-ATOM 3507 H REX 1 23.891 3.510 21.591 1.00 0.00 0 H
-ATOM 3508 O REX 1 36.161 12.231 34.501 1.00 0.00 0 O
-ATOM 3509 H REX 1 37.071 11.841 34.371 1.00 0.00 0 H
-ATOM 3510 H REX 1 36.241 13.191 34.741 1.00 0.00 0 H
-ATOM 3511 O REX 1 29.261 13.471 32.021 1.00 0.00 0 O
-ATOM 3512 H REX 1 28.461 13.241 32.571 1.00 0.00 0 H
-ATOM 3513 H REX 1 30.091 13.211 32.511 1.00 0.00 0 H
-ATOM 3514 O REX 1 34.541 16.291 34.871 1.00 0.00 0 O
-ATOM 3515 H REX 1 34.811 16.631 33.971 1.00 0.00 0 H
-ATOM 3516 H REX 1 35.331 15.911 35.331 1.00 0.00 0 H
-ATOM 3517 O REX 1 29.731 11.951 29.621 1.00 0.00 0 O
-ATOM 3518 H REX 1 29.331 12.391 30.431 1.00 0.00 0 H
-ATOM 3519 H REX 1 29.321 12.321 28.791 1.00 0.00 0 H
-ATOM 3520 O REX 1 35.001 10.991 29.411 1.00 0.00 0 O
-ATOM 3521 H REX 1 35.051 11.801 30.001 1.00 0.00 0 H
-ATOM 3522 H REX 1 34.141 11.011 28.901 1.00 0.00 0 H
-ATOM 3523 O REX 1 27.771 0.890 32.641 1.00 0.00 0 O
-ATOM 3524 H REX 1 28.021 0.690 31.691 1.00 0.00 0 H
-ATOM 3525 H REX 1 28.491 1.450 33.061 1.00 0.00 0 H
-ATOM 3526 O REX 1 28.421 11.161 35.811 1.00 0.00 0 O
-ATOM 3527 H REX 1 27.431 11.221 35.911 1.00 0.00 0 H
-ATOM 3528 H REX 1 28.651 10.361 35.251 1.00 0.00 0 H
-ATOM 3529 O REX 1 25.671 10.501 22.301 1.00 0.00 0 O
-ATOM 3530 H REX 1 25.531 10.571 23.291 1.00 0.00 0 H
-ATOM 3531 H REX 1 26.511 9.991 22.121 1.00 0.00 0 H
-ATOM 3532 O REX 1 22.721 8.130 31.131 1.00 0.00 0 O
-ATOM 3533 H REX 1 23.581 8.250 31.631 1.00 0.00 0 H
-ATOM 3534 H REX 1 22.301 7.260 31.401 1.00 0.00 0 H
-ATOM 3535 O REX 1 31.361 3.860 31.241 1.00 0.00 0 O
-ATOM 3536 H REX 1 31.571 4.600 31.881 1.00 0.00 0 H
-ATOM 3537 H REX 1 30.471 4.030 30.811 1.00 0.00 0 H
-ATOM 3538 O REX 1 19.261 15.641 31.931 1.00 0.00 0 O
-ATOM 3539 H REX 1 18.801 16.461 31.591 1.00 0.00 0 H
-ATOM 3540 H REX 1 20.241 15.831 32.021 1.00 0.00 0 H
-ATOM 3541 O REX 1 22.291 11.001 23.631 1.00 0.00 0 O
-ATOM 3542 H REX 1 22.221 11.831 23.071 1.00 0.00 0 H
-ATOM 3543 H REX 1 22.331 10.201 23.031 1.00 0.00 0 H
-ATOM 3544 O REX 1 24.281 5.370 27.271 1.00 0.00 0 O
-ATOM 3545 H REX 1 24.401 6.030 26.531 1.00 0.00 0 H
-ATOM 3546 H REX 1 24.741 5.710 28.101 1.00 0.00 0 H
-ATOM 3547 O REX 1 31.141 13.481 22.501 1.00 0.00 0 O
-ATOM 3548 H REX 1 31.641 14.251 22.901 1.00 0.00 0 H
-ATOM 3549 H REX 1 30.191 13.501 22.821 1.00 0.00 0 H
-ATOM 3550 O REX 1 31.341 14.451 30.041 1.00 0.00 0 O
-ATOM 3551 H REX 1 31.811 14.581 30.911 1.00 0.00 0 H
-ATOM 3552 H REX 1 30.681 13.711 30.131 1.00 0.00 0 H
-ATOM 3553 O REX 1 34.441 6.390 23.341 1.00 0.00 0 O
-ATOM 3554 H REX 1 34.131 7.000 24.071 1.00 0.00 0 H
-ATOM 3555 H REX 1 34.941 6.910 22.651 1.00 0.00 0 H
-ATOM 3556 O REX 1 22.161 15.101 31.911 1.00 0.00 0 O
-ATOM 3557 H REX 1 21.951 14.661 31.041 1.00 0.00 0 H
-ATOM 3558 H REX 1 23.131 15.361 31.941 1.00 0.00 0 H
-ATOM 3559 O REX 1 22.641 7.510 34.601 1.00 0.00 0 O
-ATOM 3560 H REX 1 23.321 8.060 34.131 1.00 0.00 0 H
-ATOM 3561 H REX 1 23.041 6.630 34.871 1.00 0.00 0 H
-ATOM 3562 O REX 1 34.491 7.790 35.321 1.00 0.00 0 O
-ATOM 3563 H REX 1 33.571 8.170 35.271 1.00 0.00 0 H
-ATOM 3564 H REX 1 35.091 8.260 34.671 1.00 0.00 0 H
-ATOM 3565 O REX 1 28.751 1.050 36.321 1.00 0.00 0 O
-ATOM 3566 H REX 1 28.811 1.900 35.801 1.00 0.00 0 H
-ATOM 3567 H REX 1 29.071 0.290 35.751 1.00 0.00 0 H
-ATOM 3568 O REX 1 23.661 0.500 36.021 1.00 0.00 0 O
-ATOM 3569 H REX 1 23.241 39.930 35.321 1.00 0.00 0 H
-ATOM 3570 H REX 1 23.001 1.190 36.341 1.00 0.00 0 H
-ATOM 3571 O REX 1 24.351 8.700 28.911 1.00 0.00 0 O
-ATOM 3572 H REX 1 24.791 9.590 28.821 1.00 0.00 0 H
-ATOM 3573 H REX 1 23.721 8.700 29.681 1.00 0.00 0 H
-ATOM 3574 O REX 1 32.221 8.620 29.071 1.00 0.00 0 O
-ATOM 3575 H REX 1 31.471 8.620 28.411 1.00 0.00 0 H
-ATOM 3576 H REX 1 32.591 7.700 29.161 1.00 0.00 0 H
-ATOM 3577 O REX 1 30.711 5.250 21.371 1.00 0.00 0 O
-ATOM 3578 H REX 1 30.841 4.410 21.911 1.00 0.00 0 H
-ATOM 3579 H REX 1 30.421 5.990 21.971 1.00 0.00 0 H
-ATOM 3580 O REX 1 21.691 2.130 30.931 1.00 0.00 0 O
-ATOM 3581 H REX 1 21.461 2.500 31.831 1.00 0.00 0 H
-ATOM 3582 H REX 1 21.391 1.180 30.871 1.00 0.00 0 H
-ATOM 3583 O REX 1 18.991 13.101 31.441 1.00 0.00 0 O
-ATOM 3584 H REX 1 19.521 12.611 32.121 1.00 0.00 0 H
-ATOM 3585 H REX 1 19.211 14.081 31.491 1.00 0.00 0 H
-ATOM 3586 O REX 1 25.941 6.340 29.261 1.00 0.00 0 O
-ATOM 3587 H REX 1 26.531 6.080 28.501 1.00 0.00 0 H
-ATOM 3588 H REX 1 25.661 7.300 29.151 1.00 0.00 0 H
-ATOM 3589 O REX 1 35.901 9.351 37.161 1.00 0.00 0 O
-ATOM 3590 H REX 1 35.441 9.281 36.271 1.00 0.00 0 H
-ATOM 3591 H REX 1 35.281 9.791 37.821 1.00 0.00 0 H
-ATOM 3592 O REX 1 21.691 0.630 24.801 1.00 0.00 0 O
-ATOM 3593 H REX 1 21.581 1.570 25.131 1.00 0.00 0 H
-ATOM 3594 H REX 1 21.641 0.000 25.571 1.00 0.00 0 H
-ATOM 3595 O REX 1 34.841 3.670 22.361 1.00 0.00 0 O
-ATOM 3596 H REX 1 34.861 2.910 23.001 1.00 0.00 0 H
-ATOM 3597 H REX 1 34.361 4.440 22.761 1.00 0.00 0 H
-ATOM 3598 O REX 1 28.851 7.660 28.281 1.00 0.00 0 O
-ATOM 3599 H REX 1 29.001 7.870 29.241 1.00 0.00 0 H
-ATOM 3600 H REX 1 28.551 6.710 28.191 1.00 0.00 0 H
-ATOM 3601 O REX 1 28.421 15.731 35.621 1.00 0.00 0 O
-ATOM 3602 H REX 1 28.221 16.171 34.741 1.00 0.00 0 H
-ATOM 3603 H REX 1 28.811 14.821 35.461 1.00 0.00 0 H
-ATOM 3604 O REX 1 37.211 15.181 34.671 1.00 0.00 0 O
-ATOM 3605 H REX 1 37.351 15.451 33.721 1.00 0.00 0 H
-ATOM 3606 H REX 1 38.041 15.401 35.201 1.00 0.00 0 H
-ATOM 3607 O REX 1 22.121 8.980 36.661 1.00 0.00 0 O
-ATOM 3608 H REX 1 22.881 9.420 37.141 1.00 0.00 0 H
-ATOM 3609 H REX 1 22.471 8.510 35.841 1.00 0.00 0 H
-ATOM 3610 O REX 1 34.021 2.740 19.871 1.00 0.00 0 O
-ATOM 3611 H REX 1 33.411 1.990 20.101 1.00 0.00 0 H
-ATOM 3612 H REX 1 34.241 3.260 20.701 1.00 0.00 0 H
-ATOM 3613 O REX 1 31.651 8.380 19.041 1.00 0.00 0 O
-ATOM 3614 H REX 1 31.991 7.450 19.191 1.00 0.00 0 H
-ATOM 3615 H REX 1 31.831 8.650 18.091 1.00 0.00 0 H
-ATOM 3616 O REX 1 29.301 13.331 27.111 1.00 0.00 0 O
-ATOM 3617 H REX 1 29.371 12.491 26.561 1.00 0.00 0 H
-ATOM 3618 H REX 1 29.921 14.021 26.751 1.00 0.00 0 H
-ATOM 3619 O REX 1 21.811 8.100 28.111 1.00 0.00 0 O
-ATOM 3620 H REX 1 22.741 8.460 28.161 1.00 0.00 0 H
-ATOM 3621 H REX 1 21.751 7.250 28.631 1.00 0.00 0 H
-ATOM 3622 O REX 1 22.011 5.090 28.681 1.00 0.00 0 O
-ATOM 3623 H REX 1 21.491 4.260 28.511 1.00 0.00 0 H
-ATOM 3624 H REX 1 22.781 5.140 28.041 1.00 0.00 0 H
-ATOM 3625 O REX 1 23.731 4.150 36.701 1.00 0.00 0 O
-ATOM 3626 H REX 1 23.551 4.600 37.581 1.00 0.00 0 H
-ATOM 3627 H REX 1 24.151 4.800 36.071 1.00 0.00 0 H
-ATOM 3628 O REX 1 30.001 3.800 35.401 1.00 0.00 0 O
-ATOM 3629 H REX 1 29.551 4.430 36.041 1.00 0.00 0 H
-ATOM 3630 H REX 1 30.931 4.110 35.231 1.00 0.00 0 H
-ATOM 3631 O REX 1 30.221 2.070 33.391 1.00 0.00 0 O
-ATOM 3632 H REX 1 30.221 2.710 34.161 1.00 0.00 0 H
-ATOM 3633 H REX 1 30.501 2.550 32.561 1.00 0.00 0 H
-ATOM 3634 O REX 1 18.701 13.261 20.621 1.00 0.00 0 O
-ATOM 3635 H REX 1 17.771 13.471 20.311 1.00 0.00 0 H
-ATOM 3636 H REX 1 18.801 12.271 20.751 1.00 0.00 0 H
-ATOM 3637 O REX 1 19.501 18.011 27.891 1.00 0.00 0 O
-ATOM 3638 H REX 1 19.081 17.151 27.621 1.00 0.00 0 H
-ATOM 3639 H REX 1 20.441 18.041 27.551 1.00 0.00 0 H
-ATOM 3640 O REX 1 23.661 15.681 27.721 1.00 0.00 0 O
-ATOM 3641 H REX 1 24.321 16.421 27.811 1.00 0.00 0 H
-ATOM 3642 H REX 1 24.101 14.891 27.301 1.00 0.00 0 H
-ATOM 3643 O REX 1 28.641 7.960 31.001 1.00 0.00 0 O
-ATOM 3644 H REX 1 29.051 7.640 31.861 1.00 0.00 0 H
-ATOM 3645 H REX 1 27.681 7.690 30.971 1.00 0.00 0 H
-ATOM 3646 O REX 1 19.021 5.440 29.761 1.00 0.00 0 O
-ATOM 3647 H REX 1 19.871 5.110 29.351 1.00 0.00 0 H
-ATOM 3648 H REX 1 19.151 5.590 30.741 1.00 0.00 0 H
-ATOM 3649 O REX 1 20.511 5.200 35.841 1.00 0.00 0 O
-ATOM 3650 H REX 1 21.101 4.800 35.141 1.00 0.00 0 H
-ATOM 3651 H REX 1 19.931 5.910 35.431 1.00 0.00 0 H
-ATOM 3652 O REX 1 32.311 9.501 35.221 1.00 0.00 0 O
-ATOM 3653 H REX 1 32.701 10.391 35.421 1.00 0.00 0 H
-ATOM 3654 H REX 1 32.411 9.301 34.251 1.00 0.00 0 H
-ATOM 3655 O REX 1 26.771 5.720 21.871 1.00 0.00 0 O
-ATOM 3656 H REX 1 26.841 4.830 21.411 1.00 0.00 0 H
-ATOM 3657 H REX 1 25.831 6.060 21.791 1.00 0.00 0 H
-ATOM 3658 O REX 1 35.191 6.040 30.681 1.00 0.00 0 O
-ATOM 3659 H REX 1 34.811 5.350 31.301 1.00 0.00 0 H
-ATOM 3660 H REX 1 36.011 5.680 30.241 1.00 0.00 0 H
-ATOM 3661 O REX 1 21.141 15.641 36.061 1.00 0.00 0 O
-ATOM 3662 H REX 1 20.841 16.211 36.821 1.00 0.00 0 H
-ATOM 3663 H REX 1 21.071 14.671 36.321 1.00 0.00 0 H
-ATOM 3664 O REX 1 25.331 4.640 31.311 1.00 0.00 0 O
-ATOM 3665 H REX 1 24.991 3.750 31.011 1.00 0.00 0 H
-ATOM 3666 H REX 1 25.591 5.180 30.511 1.00 0.00 0 H
-ATOM 3667 O REX 1 27.921 16.781 33.271 1.00 0.00 0 O
-ATOM 3668 H REX 1 27.681 16.601 32.321 1.00 0.00 0 H
-ATOM 3669 H REX 1 28.221 17.721 33.371 1.00 0.00 0 H
-ATOM 3670 O REX 1 23.351 5.000 20.531 1.00 0.00 0 O
-ATOM 3671 H REX 1 23.961 5.800 20.571 1.00 0.00 0 H
-ATOM 3672 H REX 1 22.401 5.310 20.601 1.00 0.00 0 H
-ATOM 3673 O REX 1 20.211 11.371 33.281 1.00 0.00 0 O
-ATOM 3674 H REX 1 20.431 10.761 34.041 1.00 0.00 0 H
-ATOM 3675 H REX 1 20.311 10.881 32.421 1.00 0.00 0 H
-ATOM 3676 O REX 1 32.091 10.591 30.961 1.00 0.00 0 O
-ATOM 3677 H REX 1 32.331 9.961 30.221 1.00 0.00 0 H
-ATOM 3678 H REX 1 31.191 10.991 30.781 1.00 0.00 0 H
-ATOM 3679 O REX 1 31.641 8.550 21.711 1.00 0.00 0 O
-ATOM 3680 H REX 1 30.781 8.240 22.131 1.00 0.00 0 H
-ATOM 3681 H REX 1 31.601 8.410 20.721 1.00 0.00 0 H
-ATOM 3682 O REX 1 36.211 17.471 30.161 1.00 0.00 0 O
-ATOM 3683 H REX 1 36.821 17.771 29.431 1.00 0.00 0 H
-ATOM 3684 H REX 1 35.831 16.581 29.941 1.00 0.00 0 H
-ATOM 3685 O REX 1 31.141 17.311 29.901 1.00 0.00 0 O
-ATOM 3686 H REX 1 31.981 17.361 29.361 1.00 0.00 0 H
-ATOM 3687 H REX 1 30.911 16.351 30.081 1.00 0.00 0 H
-ATOM 3688 O REX 1 19.451 12.581 28.841 1.00 0.00 0 O
-ATOM 3689 H REX 1 19.401 12.571 29.841 1.00 0.00 0 H
-ATOM 3690 H REX 1 18.621 12.171 28.461 1.00 0.00 0 H
-ATOM 3691 O REX 1 25.501 16.621 35.781 1.00 0.00 0 O
-ATOM 3692 H REX 1 24.941 17.431 35.871 1.00 0.00 0 H
-ATOM 3693 H REX 1 26.021 16.661 34.921 1.00 0.00 0 H
-ATOM 3694 O REX 1 27.651 0.860 19.951 1.00 0.00 0 O
-ATOM 3695 H REX 1 28.161 0.870 19.091 1.00 0.00 0 H
-ATOM 3696 H REX 1 28.211 0.440 20.661 1.00 0.00 0 H
-ATOM 3697 O REX 1 32.501 15.731 23.391 1.00 0.00 0 O
-ATOM 3698 H REX 1 33.171 15.851 22.651 1.00 0.00 0 H
-ATOM 3699 H REX 1 32.101 16.621 23.621 1.00 0.00 0 H
-ATOM 3700 O REX 1 19.921 17.941 37.131 1.00 0.00 0 O
-ATOM 3701 H REX 1 19.511 17.201 37.661 1.00 0.00 0 H
-ATOM 3702 H REX 1 20.561 18.451 37.711 1.00 0.00 0 H
-ATOM 3703 O REX 1 31.421 9.270 25.341 1.00 0.00 0 O
-ATOM 3704 H REX 1 32.021 8.460 25.361 1.00 0.00 0 H
-ATOM 3705 H REX 1 31.821 9.960 24.741 1.00 0.00 0 H
-ATOM 3706 O REX 1 26.921 12.731 32.841 1.00 0.00 0 O
-ATOM 3707 H REX 1 26.871 13.061 33.791 1.00 0.00 0 H
-ATOM 3708 H REX 1 26.061 12.921 32.381 1.00 0.00 0 H
-ATOM 3709 O REX 1 25.341 16.161 20.161 1.00 0.00 0 O
-ATOM 3710 H REX 1 25.431 16.261 19.171 1.00 0.00 0 H
-ATOM 3711 H REX 1 24.941 15.271 20.371 1.00 0.00 0 H
-ATOM 3712 O REX 1 35.121 17.201 32.561 1.00 0.00 0 O
-ATOM 3713 H REX 1 35.651 17.301 31.721 1.00 0.00 0 H
-ATOM 3714 H REX 1 34.851 18.101 32.901 1.00 0.00 0 H
-ATOM 3715 O REX 1 37.031 1.750 28.251 1.00 0.00 0 O
-ATOM 3716 H REX 1 37.421 0.900 27.891 1.00 0.00 0 H
-ATOM 3717 H REX 1 36.051 1.770 28.061 1.00 0.00 0 H
-ATOM 3718 O REX 1 21.251 3.260 25.821 1.00 0.00 0 O
-ATOM 3719 H REX 1 20.461 3.770 25.481 1.00 0.00 0 H
-ATOM 3720 H REX 1 21.161 3.110 26.801 1.00 0.00 0 H
-ATOM 3721 O REX 1 30.561 16.121 18.931 1.00 0.00 0 O
-ATOM 3722 H REX 1 30.621 15.191 19.301 1.00 0.00 0 H
-ATOM 3723 H REX 1 29.971 16.121 18.131 1.00 0.00 0 H
-ATOM 3724 O REX 1 26.841 10.021 32.341 1.00 0.00 0 O
-ATOM 3725 H REX 1 27.241 10.011 31.421 1.00 0.00 0 H
-ATOM 3726 H REX 1 26.941 10.941 32.741 1.00 0.00 0 H
-ATOM 3727 O REX 1 27.781 9.100 21.531 1.00 0.00 0 O
-ATOM 3728 H REX 1 28.411 9.480 20.851 1.00 0.00 0 H
-ATOM 3729 H REX 1 28.181 8.270 21.921 1.00 0.00 0 H
-ATOM 3730 O REX 1 33.661 16.071 19.061 1.00 0.00 0 O
-ATOM 3731 H REX 1 32.741 16.441 19.131 1.00 0.00 0 H
-ATOM 3732 H REX 1 34.041 16.271 18.161 1.00 0.00 0 H
-ATOM 3733 O REX 1 22.341 12.881 33.521 1.00 0.00 0 O
-ATOM 3734 H REX 1 22.211 13.811 33.181 1.00 0.00 0 H
-ATOM 3735 H REX 1 21.501 12.361 33.391 1.00 0.00 0 H
-ATOM 3736 O REX 1 34.761 12.921 31.511 1.00 0.00 0 O
-ATOM 3737 H REX 1 35.361 12.951 32.311 1.00 0.00 0 H
-ATOM 3738 H REX 1 34.011 13.561 31.641 1.00 0.00 0 H
-ATOM 3739 O REX 1 29.011 10.981 25.581 1.00 0.00 0 O
-ATOM 3740 H REX 1 28.311 10.511 26.121 1.00 0.00 0 H
-ATOM 3741 H REX 1 29.601 10.301 25.151 1.00 0.00 0 H
-ATOM 3742 O REX 1 28.761 2.360 28.331 1.00 0.00 0 O
-ATOM 3743 H REX 1 28.681 2.000 27.401 1.00 0.00 0 H
-ATOM 3744 H REX 1 28.741 1.600 28.981 1.00 0.00 0 H
-ATOM 3745 O REX 1 24.521 14.871 23.531 1.00 0.00 0 O
-ATOM 3746 H REX 1 24.941 14.291 22.831 1.00 0.00 0 H
-ATOM 3747 H REX 1 24.081 15.661 23.091 1.00 0.00 0 H
-ATOM 3748 O REX 1 35.711 3.850 32.431 1.00 0.00 0 O
-ATOM 3749 H REX 1 36.441 4.540 32.471 1.00 0.00 0 H
-ATOM 3750 H REX 1 35.991 3.100 31.841 1.00 0.00 0 H
-ATOM 3751 O REX 1 21.171 13.481 21.521 1.00 0.00 0 O
-ATOM 3752 H REX 1 20.211 13.491 21.251 1.00 0.00 0 H
-ATOM 3753 H REX 1 21.291 14.011 22.361 1.00 0.00 0 H
-ATOM 3754 O REX 1 19.671 10.131 35.881 1.00 0.00 0 O
-ATOM 3755 H REX 1 18.901 9.801 36.421 1.00 0.00 0 H
-ATOM 3756 H REX 1 20.521 9.831 36.301 1.00 0.00 0 H
-ATOM 3757 O REX 1 25.341 2.030 33.511 1.00 0.00 0 O
-ATOM 3758 H REX 1 26.241 1.870 33.111 1.00 0.00 0 H
-ATOM 3759 H REX 1 25.421 2.080 34.501 1.00 0.00 0 H
-ATOM 3760 O REX 1 19.371 3.450 18.951 1.00 0.00 0 O
-ATOM 3761 H REX 1 18.451 3.170 18.661 1.00 0.00 0 H
-ATOM 3762 H REX 1 19.681 4.220 18.391 1.00 0.00 0 H
-ATOM 3763 O REX 1 33.021 8.560 32.601 1.00 0.00 0 O
-ATOM 3764 H REX 1 32.451 9.080 31.971 1.00 0.00 0 H
-ATOM 3765 H REX 1 33.981 8.680 32.361 1.00 0.00 0 H
-ATOM 3766 O REX 1 19.341 1.660 21.801 1.00 0.00 0 O
-ATOM 3767 H REX 1 19.171 2.490 21.261 1.00 0.00 0 H
-ATOM 3768 H REX 1 20.241 1.290 21.581 1.00 0.00 0 H
-ATOM 3769 O REX 1 30.451 13.351 19.811 1.00 0.00 0 O
-ATOM 3770 H REX 1 29.461 13.241 19.831 1.00 0.00 0 H
-ATOM 3771 H REX 1 30.791 13.501 20.741 1.00 0.00 0 H
-ATOM 3772 O REX 1 24.751 8.420 32.931 1.00 0.00 0 O
-ATOM 3773 H REX 1 25.311 9.230 32.761 1.00 0.00 0 H
-ATOM 3774 H REX 1 25.341 7.620 32.961 1.00 0.00 0 H
-ATOM 3775 O REX 1 33.551 17.671 28.211 1.00 0.00 0 O
-ATOM 3776 H REX 1 33.881 18.311 27.521 1.00 0.00 0 H
-ATOM 3777 H REX 1 34.211 17.611 28.961 1.00 0.00 0 H
-ATOM 3778 O REX 1 25.781 5.650 35.701 1.00 0.00 0 O
-ATOM 3779 H REX 1 25.971 6.300 36.441 1.00 0.00 0 H
-ATOM 3780 H REX 1 26.381 4.850 35.791 1.00 0.00 0 H
-ATOM 3781 O REX 1 33.121 12.201 34.951 1.00 0.00 0 O
-ATOM 3782 H REX 1 33.031 12.101 35.941 1.00 0.00 0 H
-ATOM 3783 H REX 1 34.081 12.131 34.691 1.00 0.00 0 H
-ATOM 3784 O REX 1 22.521 17.411 34.221 1.00 0.00 0 O
-ATOM 3785 H REX 1 21.611 17.821 34.201 1.00 0.00 0 H
-ATOM 3786 H REX 1 22.451 16.471 34.541 1.00 0.00 0 H
-ATOM 3787 O REX 1 35.361 8.830 31.161 1.00 0.00 0 O
-ATOM 3788 H REX 1 35.091 7.940 30.791 1.00 0.00 0 H
-ATOM 3789 H REX 1 35.371 9.510 30.431 1.00 0.00 0 H
-ATOM 3790 O REX 1 30.871 3.250 23.111 1.00 0.00 0 O
-ATOM 3791 H REX 1 31.521 2.510 23.001 1.00 0.00 0 H
-ATOM 3792 H REX 1 31.071 3.750 23.951 1.00 0.00 0 H
-ATOM 3793 O REX 1 24.561 7.450 25.141 1.00 0.00 0 O
-ATOM 3794 H REX 1 25.061 8.300 24.951 1.00 0.00 0 H
-ATOM 3795 H REX 1 23.681 7.470 24.661 1.00 0.00 0 H
-ATOM 3796 O REX 1 36.391 3.420 35.041 1.00 0.00 0 O
-ATOM 3797 H REX 1 36.221 3.730 34.101 1.00 0.00 0 H
-ATOM 3798 H REX 1 35.551 3.050 35.421 1.00 0.00 0 H
-ATOM 3799 O REX 1 35.921 9.341 33.791 1.00 0.00 0 O
-ATOM 3800 H REX 1 36.301 10.251 33.941 1.00 0.00 0 H
-ATOM 3801 H REX 1 35.841 9.171 32.801 1.00 0.00 0 H
-ATOM 3802 O REX 1 27.211 13.741 18.781 1.00 0.00 0 O
-ATOM 3803 H REX 1 26.751 13.891 19.661 1.00 0.00 0 H
-ATOM 3804 H REX 1 27.651 14.591 18.481 1.00 0.00 0 H
-ATOM 3805 O REX 1 25.231 17.901 28.151 1.00 0.00 0 O
-ATOM 3806 H REX 1 24.771 18.781 28.021 1.00 0.00 0 H
-ATOM 3807 H REX 1 26.221 18.021 28.081 1.00 0.00 0 H
-ATOM 3808 O REX 1 32.701 18.511 35.821 1.00 0.00 0 O
-ATOM 3809 H REX 1 31.741 18.401 35.551 1.00 0.00 0 H
-ATOM 3810 H REX 1 33.261 17.841 35.341 1.00 0.00 0 H
-ATOM 3811 O REX 1 27.211 9.561 27.231 1.00 0.00 0 O
-ATOM 3812 H REX 1 27.751 8.871 27.711 1.00 0.00 0 H
-ATOM 3813 H REX 1 26.891 10.251 27.891 1.00 0.00 0 H
-ATOM 3814 O REX 1 29.451 9.841 19.491 1.00 0.00 0 O
-ATOM 3815 H REX 1 29.221 10.371 18.671 1.00 0.00 0 H
-ATOM 3816 H REX 1 30.261 9.281 19.301 1.00 0.00 0 H
-ATOM 3817 O REX 1 37.231 15.691 27.131 1.00 0.00 0 O
-ATOM 3818 H REX 1 36.521 15.571 26.431 1.00 0.00 0 H
-ATOM 3819 H REX 1 37.241 14.901 27.731 1.00 0.00 0 H
-ATOM 3820 O REX 1 20.831 13.141 37.061 1.00 0.00 0 O
-ATOM 3821 H REX 1 20.181 12.411 36.851 1.00 0.00 0 H
-ATOM 3822 H REX 1 20.871 13.281 38.041 1.00 0.00 0 H
-ATOM 3823 O REX 1 19.411 12.401 25.151 1.00 0.00 0 O
-ATOM 3824 H REX 1 19.401 11.931 26.031 1.00 0.00 0 H
-ATOM 3825 H REX 1 20.231 12.121 24.641 1.00 0.00 0 H
-ATOM 3826 O REX 1 25.341 13.911 34.861 1.00 0.00 0 O
-ATOM 3827 H REX 1 24.561 13.411 35.241 1.00 0.00 0 H
-ATOM 3828 H REX 1 25.311 14.861 35.171 1.00 0.00 0 H
-ATOM 3829 O REX 1 36.861 1.920 30.891 1.00 0.00 0 O
-ATOM 3830 H REX 1 36.821 1.020 31.331 1.00 0.00 0 H
-ATOM 3831 H REX 1 36.891 1.810 29.901 1.00 0.00 0 H
-ATOM 3832 O REX 1 22.901 4.240 23.821 1.00 0.00 0 O
-ATOM 3833 H REX 1 23.201 3.520 23.201 1.00 0.00 0 H
-ATOM 3834 H REX 1 22.511 3.840 24.651 1.00 0.00 0 H
-ATOM 3835 O REX 1 35.671 14.871 29.661 1.00 0.00 0 O
-ATOM 3836 H REX 1 34.741 14.621 29.391 1.00 0.00 0 H
-ATOM 3837 H REX 1 35.931 14.371 30.481 1.00 0.00 0 H
-ATOM 3838 O REX 1 21.791 5.470 31.421 1.00 0.00 0 O
-ATOM 3839 H REX 1 22.171 4.880 32.141 1.00 0.00 0 H
-ATOM 3840 H REX 1 22.191 5.210 30.541 1.00 0.00 0 H
-ATOM 3841 O REX 1 26.741 15.861 25.491 1.00 0.00 0 O
-ATOM 3842 H REX 1 27.061 15.961 24.551 1.00 0.00 0 H
-ATOM 3843 H REX 1 25.951 15.241 25.511 1.00 0.00 0 H
-ATOM 3844 O REX 1 32.861 2.140 29.741 1.00 0.00 0 O
-ATOM 3845 H REX 1 33.381 1.490 30.291 1.00 0.00 0 H
-ATOM 3846 H REX 1 32.371 2.770 30.351 1.00 0.00 0 H
-ATOM 3847 O REX 1 28.631 0.340 30.161 1.00 0.00 0 O
-ATOM 3848 H REX 1 28.001 39.620 29.851 1.00 0.00 0 H
-ATOM 3849 H REX 1 29.561 39.980 30.161 1.00 0.00 0 H
-ATOM 3850 O REX 1 26.321 13.301 21.631 1.00 0.00 0 O
-ATOM 3851 H REX 1 25.861 12.431 21.801 1.00 0.00 0 H
-ATOM 3852 H REX 1 27.231 13.271 22.041 1.00 0.00 0 H
-ATOM 3853 O REX 1 24.801 15.671 31.461 1.00 0.00 0 O
-ATOM 3854 H REX 1 24.751 16.491 32.031 1.00 0.00 0 H
-ATOM 3855 H REX 1 25.691 15.641 31.011 1.00 0.00 0 H
-ATOM 3856 O REX 1 32.141 0.520 20.301 1.00 0.00 0 O
-ATOM 3857 H REX 1 32.491 0.110 19.461 1.00 0.00 0 H
-ATOM 3858 H REX 1 31.241 0.140 20.501 1.00 0.00 0 H
-ATOM 3859 O REX 1 31.621 4.530 25.531 1.00 0.00 0 O
-ATOM 3860 H REX 1 31.031 5.330 25.571 1.00 0.00 0 H
-ATOM 3861 H REX 1 31.771 4.180 26.461 1.00 0.00 0 H
-ATOM 3862 O REX 1 34.551 2.210 27.441 1.00 0.00 0 O
-ATOM 3863 H REX 1 33.711 2.200 27.981 1.00 0.00 0 H
-ATOM 3864 H REX 1 34.571 3.040 26.881 1.00 0.00 0 H
-ATOM 3865 O REX 1 19.011 10.771 21.621 1.00 0.00 0 O
-ATOM 3866 H REX 1 20.001 10.661 21.531 1.00 0.00 0 H
-ATOM 3867 H REX 1 18.611 9.911 21.941 1.00 0.00 0 H
-ATOM 3868 O REX 1 27.371 16.461 21.991 1.00 0.00 0 O
-ATOM 3869 H REX 1 26.601 16.111 21.451 1.00 0.00 0 H
-ATOM 3870 H REX 1 27.051 17.171 22.611 1.00 0.00 0 H
-ATOM 3871 O REX 1 20.921 6.280 38.371 1.00 0.00 0 O
-ATOM 3872 H REX 1 19.991 6.260 38.741 1.00 0.00 0 H
-ATOM 3873 H REX 1 20.931 5.890 37.451 1.00 0.00 0 H
-ATOM 3874 O REX 1 36.171 6.070 39.551 1.00 0.00 0 O
-ATOM 3875 H REX 1 36.051 5.940 38.561 1.00 0.00 0 H
-ATOM 3876 H REX 1 35.871 5.260 0.041 1.00 0.00 0 H
-ATOM 3877 O REX 1 20.931 17.131 2.071 1.00 0.00 0 O
-ATOM 3878 H REX 1 21.271 17.901 2.611 1.00 0.00 0 H
-ATOM 3879 H REX 1 21.371 17.131 1.171 1.00 0.00 0 H
-ATOM 3880 O REX 1 24.681 9.641 38.471 1.00 0.00 0 O
-ATOM 3881 H REX 1 24.751 10.481 37.931 1.00 0.00 0 H
-ATOM 3882 H REX 1 25.141 9.771 39.351 1.00 0.00 0 H
-ATOM 3883 O REX 1 37.041 17.671 0.831 1.00 0.00 0 O
-ATOM 3884 H REX 1 37.581 17.381 1.631 1.00 0.00 0 H
-ATOM 3885 H REX 1 37.341 18.571 0.541 1.00 0.00 0 H
-ATOM 3886 O REX 1 18.891 15.961 38.411 1.00 0.00 0 O
-ATOM 3887 H REX 1 18.701 15.001 38.621 1.00 0.00 0 H
-ATOM 3888 H REX 1 18.561 16.541 39.161 1.00 0.00 0 H
-ATOM 3889 O REX 1 33.871 9.991 39.141 1.00 0.00 0 O
-ATOM 3890 H REX 1 33.241 9.231 39.271 1.00 0.00 0 H
-ATOM 3891 H REX 1 34.351 10.171 0.001 1.00 0.00 0 H
-ATOM 3892 O REX 1 24.601 7.290 39.941 1.00 0.00 0 O
-ATOM 3893 H REX 1 24.841 7.980 39.261 1.00 0.00 0 H
-ATOM 3894 H REX 1 23.821 7.620 0.481 1.00 0.00 0 H
-ATOM 3895 O REX 1 27.271 3.480 39.191 1.00 0.00 0 O
-ATOM 3896 H REX 1 27.861 4.110 38.701 1.00 0.00 0 H
-ATOM 3897 H REX 1 27.461 2.540 38.901 1.00 0.00 0 H
-ATOM 3898 O REX 1 28.701 14.561 2.011 1.00 0.00 0 O
-ATOM 3899 H REX 1 28.241 15.281 1.491 1.00 0.00 0 H
-ATOM 3900 H REX 1 28.661 14.761 2.991 1.00 0.00 0 H
-ATOM 3901 O REX 1 21.831 9.431 39.661 1.00 0.00 0 O
-ATOM 3902 H REX 1 22.651 9.821 39.241 1.00 0.00 0 H
-ATOM 3903 H REX 1 21.561 8.611 39.171 1.00 0.00 0 H
-ATOM 3904 O REX 1 34.941 13.771 38.051 1.00 0.00 0 O
-ATOM 3905 H REX 1 34.621 14.711 37.951 1.00 0.00 0 H
-ATOM 3906 H REX 1 34.181 13.141 37.931 1.00 0.00 0 H
-ATOM 3907 O REX 1 23.261 17.431 0.471 1.00 0.00 0 O
-ATOM 3908 H REX 1 23.591 17.821 1.331 1.00 0.00 0 H
-ATOM 3909 H REX 1 24.021 17.361 39.821 1.00 0.00 0 H
-ATOM 3910 O REX 1 24.761 1.220 38.411 1.00 0.00 0 O
-ATOM 3911 H REX 1 25.741 1.000 38.481 1.00 0.00 0 H
-ATOM 3912 H REX 1 24.451 1.050 37.481 1.00 0.00 0 H
-ATOM 3913 O REX 1 32.961 11.881 37.651 1.00 0.00 0 O
-ATOM 3914 H REX 1 33.281 11.121 38.221 1.00 0.00 0 H
-ATOM 3915 H REX 1 32.041 12.151 37.951 1.00 0.00 0 H
-ATOM 3916 O REX 1 21.591 0.350 38.951 1.00 0.00 0 O
-ATOM 3917 H REX 1 22.081 1.190 38.741 1.00 0.00 0 H
-ATOM 3918 H REX 1 22.211 39.700 39.401 1.00 0.00 0 H
-ATOM 3919 O REX 1 28.941 5.490 37.401 1.00 0.00 0 O
-ATOM 3920 H REX 1 28.531 6.310 37.011 1.00 0.00 0 H
-ATOM 3921 H REX 1 29.581 5.750 38.131 1.00 0.00 0 H
-ATOM 3922 O REX 1 37.191 8.330 1.011 1.00 0.00 0 O
-ATOM 3923 H REX 1 37.611 7.690 1.651 1.00 0.00 0 H
-ATOM 3924 H REX 1 36.811 7.820 0.231 1.00 0.00 0 H
-ATOM 3925 O REX 1 23.501 13.851 38.981 1.00 0.00 0 O
-ATOM 3926 H REX 1 22.631 13.701 39.451 1.00 0.00 0 H
-ATOM 3927 H REX 1 23.331 14.111 38.031 1.00 0.00 0 H
-ATOM 3928 O REX 1 32.521 5.750 38.021 1.00 0.00 0 O
-ATOM 3929 H REX 1 31.981 5.540 38.831 1.00 0.00 0 H
-ATOM 3930 H REX 1 33.431 5.340 38.111 1.00 0.00 0 H
-ATOM 3931 O REX 1 34.021 2.740 38.491 1.00 0.00 0 O
-ATOM 3932 H REX 1 33.411 1.990 38.721 1.00 0.00 0 H
-ATOM 3933 H REX 1 34.241 3.260 39.321 1.00 0.00 0 H
-ATOM 3934 O REX 1 31.651 8.380 37.661 1.00 0.00 0 O
-ATOM 3935 H REX 1 31.991 7.450 37.811 1.00 0.00 0 H
-ATOM 3936 H REX 1 31.831 8.650 36.711 1.00 0.00 0 H
-ATOM 3937 O REX 1 18.701 13.261 39.241 1.00 0.00 0 O
-ATOM 3938 H REX 1 17.771 13.471 38.931 1.00 0.00 0 H
-ATOM 3939 H REX 1 18.801 12.271 39.371 1.00 0.00 0 H
-ATOM 3940 O REX 1 26.771 5.720 0.491 1.00 0.00 0 O
-ATOM 3941 H REX 1 26.841 4.830 0.031 1.00 0.00 0 H
-ATOM 3942 H REX 1 25.831 6.060 0.411 1.00 0.00 0 H
-ATOM 3943 O REX 1 23.351 5.000 39.151 1.00 0.00 0 O
-ATOM 3944 H REX 1 23.961 5.800 39.191 1.00 0.00 0 H
-ATOM 3945 H REX 1 22.401 5.310 39.221 1.00 0.00 0 H
-ATOM 3946 O REX 1 27.651 0.860 38.571 1.00 0.00 0 O
-ATOM 3947 H REX 1 28.161 0.870 37.711 1.00 0.00 0 H
-ATOM 3948 H REX 1 28.211 0.440 39.281 1.00 0.00 0 H
-ATOM 3949 O REX 1 35.881 1.350 2.471 1.00 0.00 0 O
-ATOM 3950 H REX 1 36.611 1.180 1.801 1.00 0.00 0 H
-ATOM 3951 H REX 1 35.571 0.480 2.851 1.00 0.00 0 H
-ATOM 3952 O REX 1 25.341 16.161 38.781 1.00 0.00 0 O
-ATOM 3953 H REX 1 25.431 16.261 37.791 1.00 0.00 0 H
-ATOM 3954 H REX 1 24.941 15.271 38.991 1.00 0.00 0 H
-ATOM 3955 O REX 1 30.561 16.121 37.551 1.00 0.00 0 O
-ATOM 3956 H REX 1 30.621 15.191 37.921 1.00 0.00 0 H
-ATOM 3957 H REX 1 29.971 16.121 36.751 1.00 0.00 0 H
-ATOM 3958 O REX 1 33.661 16.071 37.681 1.00 0.00 0 O
-ATOM 3959 H REX 1 32.741 16.441 37.751 1.00 0.00 0 H
-ATOM 3960 H REX 1 34.041 16.271 36.781 1.00 0.00 0 H
-ATOM 3961 O REX 1 21.171 13.481 0.141 1.00 0.00 0 O
-ATOM 3962 H REX 1 20.211 13.491 39.871 1.00 0.00 0 H
-ATOM 3963 H REX 1 21.291 14.011 0.981 1.00 0.00 0 H
-ATOM 3964 O REX 1 19.371 3.450 37.571 1.00 0.00 0 O
-ATOM 3965 H REX 1 18.451 3.170 37.281 1.00 0.00 0 H
-ATOM 3966 H REX 1 19.681 4.220 37.011 1.00 0.00 0 H
-ATOM 3967 O REX 1 30.451 13.351 38.431 1.00 0.00 0 O
-ATOM 3968 H REX 1 29.461 13.241 38.451 1.00 0.00 0 H
-ATOM 3969 H REX 1 30.791 13.501 39.361 1.00 0.00 0 H
-ATOM 3970 O REX 1 30.871 3.250 1.731 1.00 0.00 0 O
-ATOM 3971 H REX 1 31.521 2.510 1.621 1.00 0.00 0 H
-ATOM 3972 H REX 1 31.071 3.750 2.571 1.00 0.00 0 H
-ATOM 3973 O REX 1 27.211 13.741 37.401 1.00 0.00 0 O
-ATOM 3974 H REX 1 26.751 13.891 38.281 1.00 0.00 0 H
-ATOM 3975 H REX 1 27.651 14.591 37.101 1.00 0.00 0 H
-ATOM 3976 O REX 1 29.451 9.841 38.111 1.00 0.00 0 O
-ATOM 3977 H REX 1 29.221 10.371 37.291 1.00 0.00 0 H
-ATOM 3978 H REX 1 30.261 9.281 37.921 1.00 0.00 0 H
-ATOM 3979 O REX 1 32.141 0.520 38.921 1.00 0.00 0 O
-ATOM 3980 H REX 1 32.491 0.110 38.081 1.00 0.00 0 H
-ATOM 3981 H REX 1 31.241 0.140 39.121 1.00 0.00 0 H
-ATOM 3982 O REX 1 19.011 10.771 0.241 1.00 0.00 0 O
-ATOM 3983 H REX 1 20.001 10.661 0.151 1.00 0.00 0 H
-ATOM 3984 H REX 1 18.611 9.911 0.561 1.00 0.00 0 H
-ATOM 3985 O REX 1 27.371 16.461 0.611 1.00 0.00 0 O
-ATOM 3986 H REX 1 26.601 16.111 0.071 1.00 0.00 0 H
-ATOM 3987 H REX 1 27.051 17.171 1.231 1.00 0.00 0 H
-ATOM 3988 O REX 1 20.921 24.901 1.130 1.00 0.00 0 O
-ATOM 3989 H REX 1 19.991 24.881 1.500 1.00 0.00 0 H
-ATOM 3990 H REX 1 20.931 24.511 0.210 1.00 0.00 0 H
-ATOM 3991 O REX 1 20.871 21.371 9.961 1.00 0.00 0 O
-ATOM 3992 H REX 1 21.221 21.201 10.881 1.00 0.00 0 H
-ATOM 3993 H REX 1 19.991 20.921 9.841 1.00 0.00 0 H
-ATOM 3994 O REX 1 18.811 22.301 6.470 1.00 0.00 0 O
-ATOM 3995 H REX 1 17.991 22.731 6.860 1.00 0.00 0 H
-ATOM 3996 H REX 1 18.531 21.571 5.840 1.00 0.00 0 H
-ATOM 3997 O REX 1 24.311 31.371 11.651 1.00 0.00 0 O
-ATOM 3998 H REX 1 23.381 31.301 11.281 1.00 0.00 0 H
-ATOM 3999 H REX 1 24.421 32.261 12.091 1.00 0.00 0 H
-ATOM 4000 O REX 1 34.171 33.731 7.030 1.00 0.00 0 O
-ATOM 4001 H REX 1 33.601 33.571 7.840 1.00 0.00 0 H
-ATOM 4002 H REX 1 33.581 33.831 6.230 1.00 0.00 0 H
-ATOM 4003 O REX 1 36.051 24.801 8.560 1.00 0.00 0 O
-ATOM 4004 H REX 1 36.381 25.741 8.560 1.00 0.00 0 H
-ATOM 4005 H REX 1 36.561 24.261 9.220 1.00 0.00 0 H
-ATOM 4006 O REX 1 29.971 25.651 7.170 1.00 0.00 0 O
-ATOM 4007 H REX 1 30.541 26.431 6.920 1.00 0.00 0 H
-ATOM 4008 H REX 1 29.371 25.911 7.930 1.00 0.00 0 H
-ATOM 4009 O REX 1 36.171 24.691 2.310 1.00 0.00 0 O
-ATOM 4010 H REX 1 36.051 24.561 1.320 1.00 0.00 0 H
-ATOM 4011 H REX 1 35.871 23.881 2.800 1.00 0.00 0 H
-ATOM 4012 O REX 1 26.301 30.061 10.231 1.00 0.00 0 O
-ATOM 4013 H REX 1 25.521 30.231 10.831 1.00 0.00 0 H
-ATOM 4014 H REX 1 26.641 30.931 9.871 1.00 0.00 0 H
-ATOM 4015 O REX 1 27.121 26.601 18.231 1.00 0.00 0 O
-ATOM 4016 H REX 1 27.081 27.361 18.881 1.00 0.00 0 H
-ATOM 4017 H REX 1 27.341 26.961 17.321 1.00 0.00 0 H
-ATOM 4018 O REX 1 25.471 28.741 6.650 1.00 0.00 0 O
-ATOM 4019 H REX 1 26.161 28.581 7.350 1.00 0.00 0 H
-ATOM 4020 H REX 1 24.741 29.311 7.030 1.00 0.00 0 H
-ATOM 4021 O REX 1 25.481 30.231 18.031 1.00 0.00 0 O
-ATOM 4022 H REX 1 26.081 31.021 18.171 1.00 0.00 0 H
-ATOM 4023 H REX 1 24.621 30.541 17.621 1.00 0.00 0 H
-ATOM 4024 O REX 1 21.971 32.971 10.611 1.00 0.00 0 O
-ATOM 4025 H REX 1 21.191 32.661 10.081 1.00 0.00 0 H
-ATOM 4026 H REX 1 22.551 33.551 10.041 1.00 0.00 0 H
-ATOM 4027 O REX 1 33.221 33.671 13.391 1.00 0.00 0 O
-ATOM 4028 H REX 1 33.461 34.611 13.651 1.00 0.00 0 H
-ATOM 4029 H REX 1 33.061 33.131 14.211 1.00 0.00 0 H
-ATOM 4030 O REX 1 23.001 22.541 14.991 1.00 0.00 0 O
-ATOM 4031 H REX 1 23.821 21.981 15.081 1.00 0.00 0 H
-ATOM 4032 H REX 1 22.191 21.961 15.031 1.00 0.00 0 H
-ATOM 4033 O REX 1 34.651 23.091 7.370 1.00 0.00 0 O
-ATOM 4034 H REX 1 33.911 23.551 6.870 1.00 0.00 0 H
-ATOM 4035 H REX 1 35.161 23.771 7.900 1.00 0.00 0 H
-ATOM 4036 O REX 1 20.931 35.751 4.830 1.00 0.00 0 O
-ATOM 4037 H REX 1 21.271 36.521 5.370 1.00 0.00 0 H
-ATOM 4038 H REX 1 21.371 35.751 3.930 1.00 0.00 0 H
-ATOM 4039 O REX 1 29.891 32.031 16.901 1.00 0.00 0 O
-ATOM 4040 H REX 1 30.361 32.031 17.781 1.00 0.00 0 H
-ATOM 4041 H REX 1 29.411 31.161 16.791 1.00 0.00 0 H
-ATOM 4042 O REX 1 20.921 32.961 5.380 1.00 0.00 0 O
-ATOM 4043 H REX 1 20.661 33.921 5.380 1.00 0.00 0 H
-ATOM 4044 H REX 1 20.211 32.421 5.830 1.00 0.00 0 H
-ATOM 4045 O REX 1 21.021 29.531 8.860 1.00 0.00 0 O
-ATOM 4046 H REX 1 21.161 28.691 9.380 1.00 0.00 0 H
-ATOM 4047 H REX 1 20.471 30.171 9.410 1.00 0.00 0 H
-ATOM 4048 O REX 1 24.821 36.481 14.391 1.00 0.00 0 O
-ATOM 4049 H REX 1 23.901 36.311 14.741 1.00 0.00 0 H
-ATOM 4050 H REX 1 25.101 37.401 14.651 1.00 0.00 0 H
-ATOM 4051 O REX 1 24.681 28.261 1.230 1.00 0.00 0 O
-ATOM 4052 H REX 1 24.751 29.101 0.690 1.00 0.00 0 H
-ATOM 4053 H REX 1 25.141 28.391 2.110 1.00 0.00 0 H
-ATOM 4054 O REX 1 34.561 19.761 14.801 1.00 0.00 0 O
-ATOM 4055 H REX 1 34.381 20.431 14.081 1.00 0.00 0 H
-ATOM 4056 H REX 1 34.531 20.221 15.691 1.00 0.00 0 H
-ATOM 4057 O REX 1 19.841 25.051 5.630 1.00 0.00 0 O
-ATOM 4058 H REX 1 19.391 24.171 5.800 1.00 0.00 0 H
-ATOM 4059 H REX 1 19.831 25.591 6.470 1.00 0.00 0 H
-ATOM 4060 O REX 1 37.041 36.291 3.590 1.00 0.00 0 O
-ATOM 4061 H REX 1 37.581 36.001 4.390 1.00 0.00 0 H
-ATOM 4062 H REX 1 37.341 37.191 3.300 1.00 0.00 0 H
-ATOM 4063 O REX 1 35.511 27.841 6.120 1.00 0.00 0 O
-ATOM 4064 H REX 1 36.461 27.551 6.200 1.00 0.00 0 H
-ATOM 4065 H REX 1 35.431 28.491 5.370 1.00 0.00 0 H
-ATOM 4066 O REX 1 35.031 29.701 4.320 1.00 0.00 0 O
-ATOM 4067 H REX 1 35.891 29.721 3.800 1.00 0.00 0 H
-ATOM 4068 H REX 1 35.171 30.171 5.200 1.00 0.00 0 H
-ATOM 4069 O REX 1 19.751 25.991 15.971 1.00 0.00 0 O
-ATOM 4070 H REX 1 20.631 25.861 16.421 1.00 0.00 0 H
-ATOM 4071 H REX 1 19.621 26.961 15.751 1.00 0.00 0 H
-ATOM 4072 O REX 1 24.751 32.271 7.260 1.00 0.00 0 O
-ATOM 4073 H REX 1 24.261 31.401 7.350 1.00 0.00 0 H
-ATOM 4074 H REX 1 24.521 32.701 6.390 1.00 0.00 0 H
-ATOM 4075 O REX 1 31.551 30.901 14.231 1.00 0.00 0 O
-ATOM 4076 H REX 1 31.921 30.171 13.651 1.00 0.00 0 H
-ATOM 4077 H REX 1 32.071 30.951 15.081 1.00 0.00 0 H
-ATOM 4078 O REX 1 26.711 18.661 5.020 1.00 0.00 0 O
-ATOM 4079 H REX 1 27.111 19.571 4.930 1.00 0.00 0 H
-ATOM 4080 H REX 1 25.711 18.741 5.080 1.00 0.00 0 H
-ATOM 4081 O REX 1 20.591 28.381 12.641 1.00 0.00 0 O
-ATOM 4082 H REX 1 21.481 27.931 12.501 1.00 0.00 0 H
-ATOM 4083 H REX 1 19.861 27.731 12.451 1.00 0.00 0 H
-ATOM 4084 O REX 1 33.871 28.611 1.900 1.00 0.00 0 O
-ATOM 4085 H REX 1 33.241 27.851 2.030 1.00 0.00 0 H
-ATOM 4086 H REX 1 34.351 28.791 2.760 1.00 0.00 0 H
-ATOM 4087 O REX 1 30.491 36.541 16.161 1.00 0.00 0 O
-ATOM 4088 H REX 1 30.731 37.141 15.401 1.00 0.00 0 H
-ATOM 4089 H REX 1 30.561 35.591 15.861 1.00 0.00 0 H
-ATOM 4090 O REX 1 21.791 21.131 18.011 1.00 0.00 0 O
-ATOM 4091 H REX 1 22.501 21.841 18.071 1.00 0.00 0 H
-ATOM 4092 H REX 1 20.911 21.521 18.291 1.00 0.00 0 H
-ATOM 4093 O REX 1 33.281 32.791 9.531 1.00 0.00 0 O
-ATOM 4094 H REX 1 32.691 32.851 10.331 1.00 0.00 0 H
-ATOM 4095 H REX 1 33.131 31.911 9.071 1.00 0.00 0 H
-ATOM 4096 O REX 1 35.291 35.761 5.720 1.00 0.00 0 O
-ATOM 4097 H REX 1 34.881 35.531 4.840 1.00 0.00 0 H
-ATOM 4098 H REX 1 35.111 35.021 6.370 1.00 0.00 0 H
-ATOM 4099 O REX 1 24.601 25.911 2.700 1.00 0.00 0 O
-ATOM 4100 H REX 1 24.841 26.601 2.020 1.00 0.00 0 H
-ATOM 4101 H REX 1 23.821 26.241 3.240 1.00 0.00 0 H
-ATOM 4102 O REX 1 31.431 22.071 9.441 1.00 0.00 0 O
-ATOM 4103 H REX 1 30.571 21.571 9.311 1.00 0.00 0 H
-ATOM 4104 H REX 1 32.051 21.531 10.001 1.00 0.00 0 H
-ATOM 4105 O REX 1 34.381 35.241 3.070 1.00 0.00 0 O
-ATOM 4106 H REX 1 35.271 35.701 3.100 1.00 0.00 0 H
-ATOM 4107 H REX 1 34.171 35.001 2.120 1.00 0.00 0 H
-ATOM 4108 O REX 1 26.691 24.671 14.651 1.00 0.00 0 O
-ATOM 4109 H REX 1 26.221 24.641 15.541 1.00 0.00 0 H
-ATOM 4110 H REX 1 26.181 24.121 13.991 1.00 0.00 0 H
-ATOM 4111 O REX 1 32.561 23.311 16.741 1.00 0.00 0 O
-ATOM 4112 H REX 1 32.361 23.741 17.621 1.00 0.00 0 H
-ATOM 4113 H REX 1 33.341 22.691 16.831 1.00 0.00 0 H
-ATOM 4114 O REX 1 28.351 27.521 15.721 1.00 0.00 0 O
-ATOM 4115 H REX 1 28.811 26.681 15.431 1.00 0.00 0 H
-ATOM 4116 H REX 1 27.791 27.861 14.971 1.00 0.00 0 H
-ATOM 4117 O REX 1 28.531 22.721 12.421 1.00 0.00 0 O
-ATOM 4118 H REX 1 27.761 23.061 12.961 1.00 0.00 0 H
-ATOM 4119 H REX 1 28.191 22.211 11.631 1.00 0.00 0 H
-ATOM 4120 O REX 1 29.031 25.631 4.290 1.00 0.00 0 O
-ATOM 4121 H REX 1 29.291 25.591 5.250 1.00 0.00 0 H
-ATOM 4122 H REX 1 28.181 25.121 4.150 1.00 0.00 0 H
-ATOM 4123 O REX 1 19.381 26.731 7.890 1.00 0.00 0 O
-ATOM 4124 H REX 1 20.371 26.611 7.980 1.00 0.00 0 H
-ATOM 4125 H REX 1 19.141 27.681 8.100 1.00 0.00 0 H
-ATOM 4126 O REX 1 19.921 36.831 15.711 1.00 0.00 0 O
-ATOM 4127 H REX 1 19.821 36.681 16.701 1.00 0.00 0 H
-ATOM 4128 H REX 1 19.061 37.191 15.351 1.00 0.00 0 H
-ATOM 4129 O REX 1 27.271 22.101 1.950 1.00 0.00 0 O
-ATOM 4130 H REX 1 27.861 22.731 1.460 1.00 0.00 0 H
-ATOM 4131 H REX 1 27.461 21.161 1.660 1.00 0.00 0 H
-ATOM 4132 O REX 1 35.811 24.471 18.311 1.00 0.00 0 O
-ATOM 4133 H REX 1 35.551 25.361 17.951 1.00 0.00 0 H
-ATOM 4134 H REX 1 35.791 23.791 17.581 1.00 0.00 0 H
-ATOM 4135 O REX 1 32.241 30.061 5.450 1.00 0.00 0 O
-ATOM 4136 H REX 1 33.071 29.771 4.970 1.00 0.00 0 H
-ATOM 4137 H REX 1 31.751 30.731 4.890 1.00 0.00 0 H
-ATOM 4138 O REX 1 24.121 20.581 8.850 1.00 0.00 0 O
-ATOM 4139 H REX 1 24.071 20.531 9.850 1.00 0.00 0 H
-ATOM 4140 H REX 1 24.141 21.541 8.560 1.00 0.00 0 H
-ATOM 4141 O REX 1 28.701 33.181 4.770 1.00 0.00 0 O
-ATOM 4142 H REX 1 28.241 33.901 4.250 1.00 0.00 0 H
-ATOM 4143 H REX 1 28.661 33.381 5.750 1.00 0.00 0 H
-ATOM 4144 O REX 1 22.131 36.631 8.530 1.00 0.00 0 O
-ATOM 4145 H REX 1 22.631 35.771 8.590 1.00 0.00 0 H
-ATOM 4146 H REX 1 22.781 37.401 8.500 1.00 0.00 0 H
-ATOM 4147 O REX 1 36.571 29.281 8.730 1.00 0.00 0 O
-ATOM 4148 H REX 1 35.951 29.131 7.970 1.00 0.00 0 H
-ATOM 4149 H REX 1 36.051 29.391 9.580 1.00 0.00 0 H
-ATOM 4150 O REX 1 30.891 34.121 15.061 1.00 0.00 0 O
-ATOM 4151 H REX 1 30.951 33.351 15.701 1.00 0.00 0 H
-ATOM 4152 H REX 1 30.371 33.861 14.261 1.00 0.00 0 H
-ATOM 4153 O REX 1 21.831 28.051 2.420 1.00 0.00 0 O
-ATOM 4154 H REX 1 22.651 28.441 2.000 1.00 0.00 0 H
-ATOM 4155 H REX 1 21.561 27.231 1.930 1.00 0.00 0 H
-ATOM 4156 O REX 1 33.201 25.971 7.280 1.00 0.00 0 O
-ATOM 4157 H REX 1 33.151 25.321 8.030 1.00 0.00 0 H
-ATOM 4158 H REX 1 34.001 26.561 7.410 1.00 0.00 0 H
-ATOM 4159 O REX 1 23.231 31.281 17.271 1.00 0.00 0 O
-ATOM 4160 H REX 1 22.731 31.291 16.411 1.00 0.00 0 H
-ATOM 4161 H REX 1 22.601 31.101 18.031 1.00 0.00 0 H
-ATOM 4162 O REX 1 29.731 36.381 2.370 1.00 0.00 0 O
-ATOM 4163 H REX 1 29.131 35.761 2.870 1.00 0.00 0 H
-ATOM 4164 H REX 1 30.041 35.941 1.520 1.00 0.00 0 H
-ATOM 4165 O REX 1 20.641 21.471 14.981 1.00 0.00 0 O
-ATOM 4166 H REX 1 19.841 22.071 14.851 1.00 0.00 0 H
-ATOM 4167 H REX 1 20.541 20.981 15.841 1.00 0.00 0 H
-ATOM 4168 O REX 1 34.941 32.391 0.810 1.00 0.00 0 O
-ATOM 4169 H REX 1 34.621 33.331 0.710 1.00 0.00 0 H
-ATOM 4170 H REX 1 34.181 31.761 0.690 1.00 0.00 0 H
-ATOM 4171 O REX 1 23.261 36.051 3.230 1.00 0.00 0 O
-ATOM 4172 H REX 1 23.591 36.441 4.090 1.00 0.00 0 H
-ATOM 4173 H REX 1 24.021 35.981 2.580 1.00 0.00 0 H
-ATOM 4174 O REX 1 32.621 19.691 4.260 1.00 0.00 0 O
-ATOM 4175 H REX 1 32.381 19.321 3.360 1.00 0.00 0 H
-ATOM 4176 H REX 1 33.611 19.851 4.300 1.00 0.00 0 H
-ATOM 4177 O REX 1 21.111 36.471 12.411 1.00 0.00 0 O
-ATOM 4178 H REX 1 21.681 35.821 12.911 1.00 0.00 0 H
-ATOM 4179 H REX 1 20.951 36.141 11.481 1.00 0.00 0 H
-ATOM 4180 O REX 1 28.021 35.601 9.040 1.00 0.00 0 O
-ATOM 4181 H REX 1 28.821 35.031 9.250 1.00 0.00 0 H
-ATOM 4182 H REX 1 27.531 35.201 8.270 1.00 0.00 0 H
-ATOM 4183 O REX 1 22.441 25.621 4.800 1.00 0.00 0 O
-ATOM 4184 H REX 1 22.891 24.721 4.770 1.00 0.00 0 H
-ATOM 4185 H REX 1 21.501 25.511 5.130 1.00 0.00 0 H
-ATOM 4186 O REX 1 34.091 20.841 17.291 1.00 0.00 0 O
-ATOM 4187 H REX 1 34.041 21.211 18.211 1.00 0.00 0 H
-ATOM 4188 H REX 1 33.371 20.151 17.171 1.00 0.00 0 H
-ATOM 4189 O REX 1 24.761 19.841 1.170 1.00 0.00 0 O
-ATOM 4190 H REX 1 25.741 19.621 1.240 1.00 0.00 0 H
-ATOM 4191 H REX 1 24.451 19.671 0.240 1.00 0.00 0 H
-ATOM 4192 O REX 1 26.431 21.261 17.491 1.00 0.00 0 O
-ATOM 4193 H REX 1 27.101 20.651 17.921 1.00 0.00 0 H
-ATOM 4194 H REX 1 25.701 21.451 18.141 1.00 0.00 0 H
-ATOM 4195 O REX 1 27.501 33.761 11.951 1.00 0.00 0 O
-ATOM 4196 H REX 1 27.271 33.511 11.011 1.00 0.00 0 H
-ATOM 4197 H REX 1 28.111 33.071 12.341 1.00 0.00 0 H
-ATOM 4198 O REX 1 32.131 24.521 14.331 1.00 0.00 0 O
-ATOM 4199 H REX 1 32.411 24.091 15.181 1.00 0.00 0 H
-ATOM 4200 H REX 1 32.381 25.481 14.341 1.00 0.00 0 H
-ATOM 4201 O REX 1 26.651 32.641 9.240 1.00 0.00 0 O
-ATOM 4202 H REX 1 27.551 32.781 8.820 1.00 0.00 0 H
-ATOM 4203 H REX 1 25.941 32.661 8.530 1.00 0.00 0 H
-ATOM 4204 O REX 1 27.841 23.651 8.990 1.00 0.00 0 O
-ATOM 4205 H REX 1 27.591 23.561 8.030 1.00 0.00 0 H
-ATOM 4206 H REX 1 28.321 22.831 9.300 1.00 0.00 0 H
-ATOM 4207 O REX 1 24.011 19.261 5.120 1.00 0.00 0 O
-ATOM 4208 H REX 1 23.201 19.271 5.700 1.00 0.00 0 H
-ATOM 4209 H REX 1 24.041 20.091 4.570 1.00 0.00 0 H
-ATOM 4210 O REX 1 32.961 30.501 0.410 1.00 0.00 0 O
-ATOM 4211 H REX 1 33.281 29.741 0.980 1.00 0.00 0 H
-ATOM 4212 H REX 1 32.041 30.771 0.710 1.00 0.00 0 H
-ATOM 4213 O REX 1 27.971 20.981 4.800 1.00 0.00 0 O
-ATOM 4214 H REX 1 27.491 21.391 4.020 1.00 0.00 0 H
-ATOM 4215 H REX 1 28.961 20.961 4.610 1.00 0.00 0 H
-ATOM 4216 O REX 1 29.381 25.451 14.641 1.00 0.00 0 O
-ATOM 4217 H REX 1 28.581 24.841 14.671 1.00 0.00 0 H
-ATOM 4218 H REX 1 30.191 24.921 14.401 1.00 0.00 0 H
-ATOM 4219 O REX 1 30.891 34.321 7.930 1.00 0.00 0 O
-ATOM 4220 H REX 1 31.101 35.061 7.280 1.00 0.00 0 H
-ATOM 4221 H REX 1 31.571 34.321 8.660 1.00 0.00 0 H
-ATOM 4222 O REX 1 23.211 30.141 7.410 1.00 0.00 0 O
-ATOM 4223 H REX 1 22.501 29.871 8.060 1.00 0.00 0 H
-ATOM 4224 H REX 1 22.951 29.861 6.480 1.00 0.00 0 H
-ATOM 4225 O REX 1 31.331 36.591 5.910 1.00 0.00 0 O
-ATOM 4226 H REX 1 31.771 37.231 5.270 1.00 0.00 0 H
-ATOM 4227 H REX 1 30.831 37.111 6.610 1.00 0.00 0 H
-ATOM 4228 O REX 1 28.941 24.111 0.160 1.00 0.00 0 O
-ATOM 4229 H REX 1 28.531 24.931 39.770 1.00 0.00 0 H
-ATOM 4230 H REX 1 29.581 24.371 0.890 1.00 0.00 0 H
-ATOM 4231 O REX 1 19.401 24.181 13.861 1.00 0.00 0 O
-ATOM 4232 H REX 1 20.321 24.171 13.451 1.00 0.00 0 H
-ATOM 4233 H REX 1 19.341 24.921 14.531 1.00 0.00 0 H
-ATOM 4234 O REX 1 24.231 20.841 11.471 1.00 0.00 0 O
-ATOM 4235 H REX 1 24.611 20.001 11.841 1.00 0.00 0 H
-ATOM 4236 H REX 1 23.351 21.031 11.911 1.00 0.00 0 H
-ATOM 4237 O REX 1 27.281 23.161 6.420 1.00 0.00 0 O
-ATOM 4238 H REX 1 26.961 23.881 5.800 1.00 0.00 0 H
-ATOM 4239 H REX 1 27.521 22.351 5.890 1.00 0.00 0 H
-ATOM 4240 O REX 1 28.791 19.011 7.530 1.00 0.00 0 O
-ATOM 4241 H REX 1 28.071 19.061 6.840 1.00 0.00 0 H
-ATOM 4242 H REX 1 28.551 18.321 8.220 1.00 0.00 0 H
-ATOM 4243 O REX 1 32.911 30.351 8.670 1.00 0.00 0 O
-ATOM 4244 H REX 1 32.361 29.511 8.600 1.00 0.00 0 H
-ATOM 4245 H REX 1 33.171 30.641 7.750 1.00 0.00 0 H
-ATOM 4246 O REX 1 33.281 24.521 9.921 1.00 0.00 0 O
-ATOM 4247 H REX 1 32.981 23.571 9.991 1.00 0.00 0 H
-ATOM 4248 H REX 1 34.011 24.681 10.581 1.00 0.00 0 H
-ATOM 4249 O REX 1 37.191 26.951 3.770 1.00 0.00 0 O
-ATOM 4250 H REX 1 37.611 26.311 4.410 1.00 0.00 0 H
-ATOM 4251 H REX 1 36.811 26.441 2.990 1.00 0.00 0 H
-ATOM 4252 O REX 1 23.501 32.471 1.740 1.00 0.00 0 O
-ATOM 4253 H REX 1 22.631 32.321 2.210 1.00 0.00 0 H
-ATOM 4254 H REX 1 23.331 32.731 0.790 1.00 0.00 0 H
-ATOM 4255 O REX 1 35.261 31.421 6.570 1.00 0.00 0 O
-ATOM 4256 H REX 1 36.251 31.501 6.710 1.00 0.00 0 H
-ATOM 4257 H REX 1 34.811 32.261 6.880 1.00 0.00 0 H
-ATOM 4258 O REX 1 32.521 24.371 0.780 1.00 0.00 0 O
-ATOM 4259 H REX 1 31.981 24.161 1.590 1.00 0.00 0 H
-ATOM 4260 H REX 1 33.431 23.961 0.870 1.00 0.00 0 H
-ATOM 4261 O REX 1 23.891 21.181 3.280 1.00 0.00 0 O
-ATOM 4262 H REX 1 24.161 20.591 2.530 1.00 0.00 0 H
-ATOM 4263 H REX 1 23.891 22.131 2.970 1.00 0.00 0 H
-ATOM 4264 O REX 1 36.161 30.851 15.881 1.00 0.00 0 O
-ATOM 4265 H REX 1 37.071 30.461 15.751 1.00 0.00 0 H
-ATOM 4266 H REX 1 36.241 31.811 16.121 1.00 0.00 0 H
-ATOM 4267 O REX 1 29.261 32.091 13.401 1.00 0.00 0 O
-ATOM 4268 H REX 1 28.461 31.861 13.951 1.00 0.00 0 H
-ATOM 4269 H REX 1 30.091 31.831 13.891 1.00 0.00 0 H
-ATOM 4270 O REX 1 34.541 34.911 16.251 1.00 0.00 0 O
-ATOM 4271 H REX 1 34.811 35.251 15.351 1.00 0.00 0 H
-ATOM 4272 H REX 1 35.331 34.531 16.711 1.00 0.00 0 H
-ATOM 4273 O REX 1 29.731 30.571 11.001 1.00 0.00 0 O
-ATOM 4274 H REX 1 29.331 31.011 11.811 1.00 0.00 0 H
-ATOM 4275 H REX 1 29.321 30.941 10.171 1.00 0.00 0 H
-ATOM 4276 O REX 1 35.001 29.611 10.791 1.00 0.00 0 O
-ATOM 4277 H REX 1 35.051 30.421 11.381 1.00 0.00 0 H
-ATOM 4278 H REX 1 34.141 29.631 10.281 1.00 0.00 0 H
-ATOM 4279 O REX 1 27.771 19.511 14.021 1.00 0.00 0 O
-ATOM 4280 H REX 1 28.021 19.311 13.071 1.00 0.00 0 H
-ATOM 4281 H REX 1 28.491 20.071 14.441 1.00 0.00 0 H
-ATOM 4282 O REX 1 28.421 29.781 17.191 1.00 0.00 0 O
-ATOM 4283 H REX 1 27.431 29.841 17.291 1.00 0.00 0 H
-ATOM 4284 H REX 1 28.651 28.981 16.631 1.00 0.00 0 H
-ATOM 4285 O REX 1 25.671 29.121 3.680 1.00 0.00 0 O
-ATOM 4286 H REX 1 25.531 29.191 4.670 1.00 0.00 0 H
-ATOM 4287 H REX 1 26.511 28.611 3.500 1.00 0.00 0 H
-ATOM 4288 O REX 1 22.721 26.751 12.511 1.00 0.00 0 O
-ATOM 4289 H REX 1 23.581 26.871 13.011 1.00 0.00 0 H
-ATOM 4290 H REX 1 22.301 25.881 12.781 1.00 0.00 0 H
-ATOM 4291 O REX 1 31.361 22.481 12.621 1.00 0.00 0 O
-ATOM 4292 H REX 1 31.571 23.221 13.261 1.00 0.00 0 H
-ATOM 4293 H REX 1 30.471 22.651 12.191 1.00 0.00 0 H
-ATOM 4294 O REX 1 19.261 34.261 13.311 1.00 0.00 0 O
-ATOM 4295 H REX 1 18.801 35.081 12.971 1.00 0.00 0 H
-ATOM 4296 H REX 1 20.241 34.451 13.401 1.00 0.00 0 H
-ATOM 4297 O REX 1 22.291 29.621 5.010 1.00 0.00 0 O
-ATOM 4298 H REX 1 22.221 30.451 4.450 1.00 0.00 0 H
-ATOM 4299 H REX 1 22.331 28.821 4.410 1.00 0.00 0 H
-ATOM 4300 O REX 1 24.281 23.991 8.650 1.00 0.00 0 O
-ATOM 4301 H REX 1 24.401 24.651 7.910 1.00 0.00 0 H
-ATOM 4302 H REX 1 24.741 24.331 9.480 1.00 0.00 0 H
-ATOM 4303 O REX 1 31.141 32.101 3.880 1.00 0.00 0 O
-ATOM 4304 H REX 1 31.641 32.871 4.280 1.00 0.00 0 H
-ATOM 4305 H REX 1 30.191 32.121 4.200 1.00 0.00 0 H
-ATOM 4306 O REX 1 31.341 33.071 11.421 1.00 0.00 0 O
-ATOM 4307 H REX 1 31.811 33.201 12.291 1.00 0.00 0 H
-ATOM 4308 H REX 1 30.681 32.331 11.511 1.00 0.00 0 H
-ATOM 4309 O REX 1 34.441 25.011 4.720 1.00 0.00 0 O
-ATOM 4310 H REX 1 34.131 25.621 5.450 1.00 0.00 0 H
-ATOM 4311 H REX 1 34.941 25.531 4.030 1.00 0.00 0 H
-ATOM 4312 O REX 1 22.161 33.721 13.291 1.00 0.00 0 O
-ATOM 4313 H REX 1 21.951 33.281 12.421 1.00 0.00 0 H
-ATOM 4314 H REX 1 23.131 33.981 13.321 1.00 0.00 0 H
-ATOM 4315 O REX 1 22.641 26.131 15.981 1.00 0.00 0 O
-ATOM 4316 H REX 1 23.321 26.681 15.511 1.00 0.00 0 H
-ATOM 4317 H REX 1 23.041 25.251 16.251 1.00 0.00 0 H
-ATOM 4318 O REX 1 34.491 26.411 16.701 1.00 0.00 0 O
-ATOM 4319 H REX 1 33.571 26.791 16.651 1.00 0.00 0 H
-ATOM 4320 H REX 1 35.091 26.881 16.051 1.00 0.00 0 H
-ATOM 4321 O REX 1 28.751 19.671 17.701 1.00 0.00 0 O
-ATOM 4322 H REX 1 28.811 20.521 17.181 1.00 0.00 0 H
-ATOM 4323 H REX 1 29.071 18.911 17.131 1.00 0.00 0 H
-ATOM 4324 O REX 1 23.661 19.121 17.401 1.00 0.00 0 O
-ATOM 4325 H REX 1 23.241 18.551 16.701 1.00 0.00 0 H
-ATOM 4326 H REX 1 23.001 19.811 17.721 1.00 0.00 0 H
-ATOM 4327 O REX 1 24.351 27.321 10.291 1.00 0.00 0 O
-ATOM 4328 H REX 1 24.791 28.211 10.201 1.00 0.00 0 H
-ATOM 4329 H REX 1 23.721 27.321 11.061 1.00 0.00 0 H
-ATOM 4330 O REX 1 32.221 27.241 10.451 1.00 0.00 0 O
-ATOM 4331 H REX 1 31.471 27.241 9.791 1.00 0.00 0 H
-ATOM 4332 H REX 1 32.591 26.321 10.541 1.00 0.00 0 H
-ATOM 4333 O REX 1 30.711 23.871 2.750 1.00 0.00 0 O
-ATOM 4334 H REX 1 30.841 23.031 3.290 1.00 0.00 0 H
-ATOM 4335 H REX 1 30.421 24.611 3.350 1.00 0.00 0 H
-ATOM 4336 O REX 1 21.691 20.751 12.311 1.00 0.00 0 O
-ATOM 4337 H REX 1 21.461 21.121 13.211 1.00 0.00 0 H
-ATOM 4338 H REX 1 21.391 19.801 12.251 1.00 0.00 0 H
-ATOM 4339 O REX 1 18.991 31.721 12.821 1.00 0.00 0 O
-ATOM 4340 H REX 1 19.521 31.231 13.501 1.00 0.00 0 H
-ATOM 4341 H REX 1 19.211 32.701 12.871 1.00 0.00 0 H
-ATOM 4342 O REX 1 25.941 24.961 10.641 1.00 0.00 0 O
-ATOM 4343 H REX 1 26.531 24.701 9.881 1.00 0.00 0 H
-ATOM 4344 H REX 1 25.661 25.921 10.531 1.00 0.00 0 H
-ATOM 4345 O REX 1 35.901 27.971 18.541 1.00 0.00 0 O
-ATOM 4346 H REX 1 35.441 27.901 17.651 1.00 0.00 0 H
-ATOM 4347 H REX 1 35.281 28.411 19.201 1.00 0.00 0 H
-ATOM 4348 O REX 1 21.691 19.251 6.180 1.00 0.00 0 O
-ATOM 4349 H REX 1 21.581 20.191 6.510 1.00 0.00 0 H
-ATOM 4350 H REX 1 21.641 18.621 6.950 1.00 0.00 0 H
-ATOM 4351 O REX 1 34.841 22.291 3.740 1.00 0.00 0 O
-ATOM 4352 H REX 1 34.861 21.531 4.380 1.00 0.00 0 H
-ATOM 4353 H REX 1 34.361 23.061 4.140 1.00 0.00 0 H
-ATOM 4354 O REX 1 28.851 26.281 9.661 1.00 0.00 0 O
-ATOM 4355 H REX 1 29.001 26.491 10.621 1.00 0.00 0 H
-ATOM 4356 H REX 1 28.551 25.331 9.571 1.00 0.00 0 H
-ATOM 4357 O REX 1 28.421 34.351 17.001 1.00 0.00 0 O
-ATOM 4358 H REX 1 28.221 34.791 16.121 1.00 0.00 0 H
-ATOM 4359 H REX 1 28.811 33.441 16.841 1.00 0.00 0 H
-ATOM 4360 O REX 1 37.211 33.801 16.051 1.00 0.00 0 O
-ATOM 4361 H REX 1 37.351 34.071 15.101 1.00 0.00 0 H
-ATOM 4362 H REX 1 38.041 34.021 16.581 1.00 0.00 0 H
-ATOM 4363 O REX 1 22.121 27.601 18.041 1.00 0.00 0 O
-ATOM 4364 H REX 1 22.881 28.041 18.521 1.00 0.00 0 H
-ATOM 4365 H REX 1 22.471 27.131 17.221 1.00 0.00 0 H
-ATOM 4366 O REX 1 34.021 21.361 1.250 1.00 0.00 0 O
-ATOM 4367 H REX 1 33.411 20.611 1.480 1.00 0.00 0 H
-ATOM 4368 H REX 1 34.241 21.881 2.080 1.00 0.00 0 H
-ATOM 4369 O REX 1 31.651 27.001 0.420 1.00 0.00 0 O
-ATOM 4370 H REX 1 31.991 26.071 0.570 1.00 0.00 0 H
-ATOM 4371 H REX 1 31.831 27.271 39.470 1.00 0.00 0 H
-ATOM 4372 O REX 1 29.301 31.951 8.490 1.00 0.00 0 O
-ATOM 4373 H REX 1 29.371 31.111 7.940 1.00 0.00 0 H
-ATOM 4374 H REX 1 29.921 32.641 8.130 1.00 0.00 0 H
-ATOM 4375 O REX 1 21.811 26.721 9.491 1.00 0.00 0 O
-ATOM 4376 H REX 1 22.741 27.081 9.541 1.00 0.00 0 H
-ATOM 4377 H REX 1 21.751 25.871 10.011 1.00 0.00 0 H
-ATOM 4378 O REX 1 22.011 23.711 10.061 1.00 0.00 0 O
-ATOM 4379 H REX 1 21.491 22.881 9.891 1.00 0.00 0 H
-ATOM 4380 H REX 1 22.781 23.761 9.421 1.00 0.00 0 H
-ATOM 4381 O REX 1 23.731 22.771 18.081 1.00 0.00 0 O
-ATOM 4382 H REX 1 23.551 23.221 18.961 1.00 0.00 0 H
-ATOM 4383 H REX 1 24.151 23.421 17.451 1.00 0.00 0 H
-ATOM 4384 O REX 1 30.001 22.421 16.781 1.00 0.00 0 O
-ATOM 4385 H REX 1 29.551 23.051 17.421 1.00 0.00 0 H
-ATOM 4386 H REX 1 30.931 22.731 16.611 1.00 0.00 0 H
-ATOM 4387 O REX 1 30.221 20.691 14.771 1.00 0.00 0 O
-ATOM 4388 H REX 1 30.221 21.331 15.541 1.00 0.00 0 H
-ATOM 4389 H REX 1 30.501 21.171 13.941 1.00 0.00 0 H
-ATOM 4390 O REX 1 18.701 31.881 2.000 1.00 0.00 0 O
-ATOM 4391 H REX 1 17.771 32.091 1.690 1.00 0.00 0 H
-ATOM 4392 H REX 1 18.801 30.891 2.130 1.00 0.00 0 H
-ATOM 4393 O REX 1 19.501 36.631 9.270 1.00 0.00 0 O
-ATOM 4394 H REX 1 19.081 35.771 9.000 1.00 0.00 0 H
-ATOM 4395 H REX 1 20.441 36.661 8.930 1.00 0.00 0 H
-ATOM 4396 O REX 1 23.661 34.301 9.100 1.00 0.00 0 O
-ATOM 4397 H REX 1 24.321 35.041 9.190 1.00 0.00 0 H
-ATOM 4398 H REX 1 24.101 33.511 8.680 1.00 0.00 0 H
-ATOM 4399 O REX 1 28.641 26.581 12.381 1.00 0.00 0 O
-ATOM 4400 H REX 1 29.051 26.261 13.241 1.00 0.00 0 H
-ATOM 4401 H REX 1 27.681 26.311 12.351 1.00 0.00 0 H
-ATOM 4402 O REX 1 19.021 24.061 11.141 1.00 0.00 0 O
-ATOM 4403 H REX 1 19.871 23.731 10.731 1.00 0.00 0 H
-ATOM 4404 H REX 1 19.151 24.211 12.121 1.00 0.00 0 H
-ATOM 4405 O REX 1 20.511 23.821 17.221 1.00 0.00 0 O
-ATOM 4406 H REX 1 21.101 23.421 16.521 1.00 0.00 0 H
-ATOM 4407 H REX 1 19.931 24.531 16.811 1.00 0.00 0 H
-ATOM 4408 O REX 1 32.311 28.121 16.601 1.00 0.00 0 O
-ATOM 4409 H REX 1 32.701 29.011 16.801 1.00 0.00 0 H
-ATOM 4410 H REX 1 32.411 27.921 15.631 1.00 0.00 0 H
-ATOM 4411 O REX 1 26.771 24.341 3.250 1.00 0.00 0 O
-ATOM 4412 H REX 1 26.841 23.451 2.790 1.00 0.00 0 H
-ATOM 4413 H REX 1 25.831 24.681 3.170 1.00 0.00 0 H
-ATOM 4414 O REX 1 35.191 24.661 12.061 1.00 0.00 0 O
-ATOM 4415 H REX 1 34.811 23.971 12.681 1.00 0.00 0 H
-ATOM 4416 H REX 1 36.011 24.301 11.621 1.00 0.00 0 H
-ATOM 4417 O REX 1 21.141 34.261 17.441 1.00 0.00 0 O
-ATOM 4418 H REX 1 20.841 34.831 18.201 1.00 0.00 0 H
-ATOM 4419 H REX 1 21.071 33.291 17.701 1.00 0.00 0 H
-ATOM 4420 O REX 1 25.331 23.261 12.691 1.00 0.00 0 O
-ATOM 4421 H REX 1 24.991 22.371 12.391 1.00 0.00 0 H
-ATOM 4422 H REX 1 25.591 23.801 11.891 1.00 0.00 0 H
-ATOM 4423 O REX 1 27.921 35.401 14.651 1.00 0.00 0 O
-ATOM 4424 H REX 1 27.681 35.221 13.701 1.00 0.00 0 H
-ATOM 4425 H REX 1 28.221 36.341 14.751 1.00 0.00 0 H
-ATOM 4426 O REX 1 23.351 23.621 1.910 1.00 0.00 0 O
-ATOM 4427 H REX 1 23.961 24.421 1.950 1.00 0.00 0 H
-ATOM 4428 H REX 1 22.401 23.931 1.980 1.00 0.00 0 H
-ATOM 4429 O REX 1 20.211 29.991 14.661 1.00 0.00 0 O
-ATOM 4430 H REX 1 20.431 29.381 15.421 1.00 0.00 0 H
-ATOM 4431 H REX 1 20.311 29.501 13.801 1.00 0.00 0 H
-ATOM 4432 O REX 1 32.091 29.211 12.341 1.00 0.00 0 O
-ATOM 4433 H REX 1 32.331 28.581 11.601 1.00 0.00 0 H
-ATOM 4434 H REX 1 31.191 29.611 12.161 1.00 0.00 0 H
-ATOM 4435 O REX 1 31.641 27.171 3.090 1.00 0.00 0 O
-ATOM 4436 H REX 1 30.781 26.861 3.510 1.00 0.00 0 H
-ATOM 4437 H REX 1 31.601 27.031 2.100 1.00 0.00 0 H
-ATOM 4438 O REX 1 36.211 36.091 11.541 1.00 0.00 0 O
-ATOM 4439 H REX 1 36.821 36.391 10.811 1.00 0.00 0 H
-ATOM 4440 H REX 1 35.831 35.201 11.321 1.00 0.00 0 H
-ATOM 4441 O REX 1 31.141 35.931 11.281 1.00 0.00 0 O
-ATOM 4442 H REX 1 31.981 35.981 10.741 1.00 0.00 0 H
-ATOM 4443 H REX 1 30.911 34.971 11.461 1.00 0.00 0 H
-ATOM 4444 O REX 1 19.451 31.201 10.221 1.00 0.00 0 O
-ATOM 4445 H REX 1 19.401 31.191 11.221 1.00 0.00 0 H
-ATOM 4446 H REX 1 18.621 30.791 9.841 1.00 0.00 0 H
-ATOM 4447 O REX 1 25.501 35.241 17.161 1.00 0.00 0 O
-ATOM 4448 H REX 1 24.941 36.051 17.251 1.00 0.00 0 H
-ATOM 4449 H REX 1 26.021 35.281 16.301 1.00 0.00 0 H
-ATOM 4450 O REX 1 27.651 19.481 1.330 1.00 0.00 0 O
-ATOM 4451 H REX 1 28.161 19.491 0.470 1.00 0.00 0 H
-ATOM 4452 H REX 1 28.211 19.061 2.040 1.00 0.00 0 H
-ATOM 4453 O REX 1 35.881 19.971 5.230 1.00 0.00 0 O
-ATOM 4454 H REX 1 36.611 19.801 4.560 1.00 0.00 0 H
-ATOM 4455 H REX 1 35.571 19.101 5.610 1.00 0.00 0 H
-ATOM 4456 O REX 1 32.501 34.351 4.770 1.00 0.00 0 O
-ATOM 4457 H REX 1 33.171 34.471 4.030 1.00 0.00 0 H
-ATOM 4458 H REX 1 32.101 35.241 5.000 1.00 0.00 0 H
-ATOM 4459 O REX 1 19.921 36.561 18.511 1.00 0.00 0 O
-ATOM 4460 H REX 1 19.511 35.821 19.041 1.00 0.00 0 H
-ATOM 4461 H REX 1 20.561 37.071 19.091 1.00 0.00 0 H
-ATOM 4462 O REX 1 31.421 27.891 6.720 1.00 0.00 0 O
-ATOM 4463 H REX 1 32.021 27.081 6.740 1.00 0.00 0 H
-ATOM 4464 H REX 1 31.821 28.581 6.120 1.00 0.00 0 H
-ATOM 4465 O REX 1 26.921 31.351 14.221 1.00 0.00 0 O
-ATOM 4466 H REX 1 26.871 31.681 15.171 1.00 0.00 0 H
-ATOM 4467 H REX 1 26.061 31.541 13.761 1.00 0.00 0 H
-ATOM 4468 O REX 1 25.341 34.781 1.540 1.00 0.00 0 O
-ATOM 4469 H REX 1 25.431 34.881 0.550 1.00 0.00 0 H
-ATOM 4470 H REX 1 24.941 33.891 1.750 1.00 0.00 0 H
-ATOM 4471 O REX 1 35.121 35.821 13.941 1.00 0.00 0 O
-ATOM 4472 H REX 1 35.651 35.921 13.101 1.00 0.00 0 H
-ATOM 4473 H REX 1 34.851 36.721 14.281 1.00 0.00 0 H
-ATOM 4474 O REX 1 37.031 20.371 9.631 1.00 0.00 0 O
-ATOM 4475 H REX 1 37.421 19.521 9.271 1.00 0.00 0 H
-ATOM 4476 H REX 1 36.051 20.391 9.441 1.00 0.00 0 H
-ATOM 4477 O REX 1 21.251 21.881 7.200 1.00 0.00 0 O
-ATOM 4478 H REX 1 20.461 22.391 6.860 1.00 0.00 0 H
-ATOM 4479 H REX 1 21.161 21.731 8.180 1.00 0.00 0 H
-ATOM 4480 O REX 1 30.561 34.741 0.310 1.00 0.00 0 O
-ATOM 4481 H REX 1 30.621 33.811 0.680 1.00 0.00 0 H
-ATOM 4482 H REX 1 29.971 34.741 39.510 1.00 0.00 0 H
-ATOM 4483 O REX 1 26.841 28.641 13.721 1.00 0.00 0 O
-ATOM 4484 H REX 1 27.241 28.631 12.801 1.00 0.00 0 H
-ATOM 4485 H REX 1 26.941 29.561 14.121 1.00 0.00 0 H
-ATOM 4486 O REX 1 27.781 27.721 2.910 1.00 0.00 0 O
-ATOM 4487 H REX 1 28.411 28.101 2.230 1.00 0.00 0 H
-ATOM 4488 H REX 1 28.181 26.891 3.300 1.00 0.00 0 H
-ATOM 4489 O REX 1 33.661 34.691 0.440 1.00 0.00 0 O
-ATOM 4490 H REX 1 32.741 35.061 0.510 1.00 0.00 0 H
-ATOM 4491 H REX 1 34.041 34.891 39.540 1.00 0.00 0 H
-ATOM 4492 O REX 1 22.341 31.501 14.901 1.00 0.00 0 O
-ATOM 4493 H REX 1 22.211 32.431 14.561 1.00 0.00 0 H
-ATOM 4494 H REX 1 21.501 30.981 14.771 1.00 0.00 0 H
-ATOM 4495 O REX 1 34.761 31.541 12.891 1.00 0.00 0 O
-ATOM 4496 H REX 1 35.361 31.571 13.691 1.00 0.00 0 H
-ATOM 4497 H REX 1 34.011 32.181 13.021 1.00 0.00 0 H
-ATOM 4498 O REX 1 29.011 29.601 6.960 1.00 0.00 0 O
-ATOM 4499 H REX 1 28.311 29.131 7.500 1.00 0.00 0 H
-ATOM 4500 H REX 1 29.601 28.921 6.530 1.00 0.00 0 H
-ATOM 4501 O REX 1 28.761 20.981 9.711 1.00 0.00 0 O
-ATOM 4502 H REX 1 28.681 20.621 8.781 1.00 0.00 0 H
-ATOM 4503 H REX 1 28.741 20.221 10.361 1.00 0.00 0 H
-ATOM 4504 O REX 1 24.521 33.491 4.910 1.00 0.00 0 O
-ATOM 4505 H REX 1 24.941 32.911 4.210 1.00 0.00 0 H
-ATOM 4506 H REX 1 24.081 34.281 4.470 1.00 0.00 0 H
-ATOM 4507 O REX 1 35.711 22.471 13.811 1.00 0.00 0 O
-ATOM 4508 H REX 1 36.441 23.161 13.851 1.00 0.00 0 H
-ATOM 4509 H REX 1 35.991 21.721 13.221 1.00 0.00 0 H
-ATOM 4510 O REX 1 21.171 32.101 2.900 1.00 0.00 0 O
-ATOM 4511 H REX 1 20.211 32.111 2.630 1.00 0.00 0 H
-ATOM 4512 H REX 1 21.291 32.631 3.740 1.00 0.00 0 H
-ATOM 4513 O REX 1 19.671 28.751 17.261 1.00 0.00 0 O
-ATOM 4514 H REX 1 18.901 28.421 17.801 1.00 0.00 0 H
-ATOM 4515 H REX 1 20.521 28.451 17.681 1.00 0.00 0 H
-ATOM 4516 O REX 1 25.341 20.651 14.891 1.00 0.00 0 O
-ATOM 4517 H REX 1 26.241 20.491 14.491 1.00 0.00 0 H
-ATOM 4518 H REX 1 25.421 20.701 15.881 1.00 0.00 0 H
-ATOM 4519 O REX 1 19.371 22.071 0.330 1.00 0.00 0 O
-ATOM 4520 H REX 1 18.451 21.791 0.040 1.00 0.00 0 H
-ATOM 4521 H REX 1 19.681 22.841 39.770 1.00 0.00 0 H
-ATOM 4522 O REX 1 33.021 27.181 13.981 1.00 0.00 0 O
-ATOM 4523 H REX 1 32.451 27.701 13.351 1.00 0.00 0 H
-ATOM 4524 H REX 1 33.981 27.301 13.741 1.00 0.00 0 H
-ATOM 4525 O REX 1 19.341 20.281 3.180 1.00 0.00 0 O
-ATOM 4526 H REX 1 19.171 21.111 2.640 1.00 0.00 0 H
-ATOM 4527 H REX 1 20.241 19.911 2.960 1.00 0.00 0 H
-ATOM 4528 O REX 1 30.451 31.971 1.190 1.00 0.00 0 O
-ATOM 4529 H REX 1 29.461 31.861 1.210 1.00 0.00 0 H
-ATOM 4530 H REX 1 30.791 32.121 2.120 1.00 0.00 0 H
-ATOM 4531 O REX 1 24.751 27.041 14.311 1.00 0.00 0 O
-ATOM 4532 H REX 1 25.311 27.851 14.141 1.00 0.00 0 H
-ATOM 4533 H REX 1 25.341 26.241 14.341 1.00 0.00 0 H
-ATOM 4534 O REX 1 33.551 36.291 9.591 1.00 0.00 0 O
-ATOM 4535 H REX 1 33.881 36.931 8.901 1.00 0.00 0 H
-ATOM 4536 H REX 1 34.211 36.231 10.341 1.00 0.00 0 H
-ATOM 4537 O REX 1 25.781 24.271 17.081 1.00 0.00 0 O
-ATOM 4538 H REX 1 25.971 24.921 17.821 1.00 0.00 0 H
-ATOM 4539 H REX 1 26.381 23.471 17.171 1.00 0.00 0 H
-ATOM 4540 O REX 1 33.121 30.821 16.331 1.00 0.00 0 O
-ATOM 4541 H REX 1 33.031 30.721 17.321 1.00 0.00 0 H
-ATOM 4542 H REX 1 34.081 30.751 16.071 1.00 0.00 0 H
-ATOM 4543 O REX 1 22.521 36.031 15.601 1.00 0.00 0 O
-ATOM 4544 H REX 1 21.611 36.441 15.581 1.00 0.00 0 H
-ATOM 4545 H REX 1 22.451 35.091 15.921 1.00 0.00 0 H
-ATOM 4546 O REX 1 35.361 27.451 12.541 1.00 0.00 0 O
-ATOM 4547 H REX 1 35.091 26.561 12.171 1.00 0.00 0 H
-ATOM 4548 H REX 1 35.371 28.131 11.811 1.00 0.00 0 H
-ATOM 4549 O REX 1 30.871 21.871 4.490 1.00 0.00 0 O
-ATOM 4550 H REX 1 31.521 21.131 4.380 1.00 0.00 0 H
-ATOM 4551 H REX 1 31.071 22.371 5.330 1.00 0.00 0 H
-ATOM 4552 O REX 1 24.561 26.071 6.520 1.00 0.00 0 O
-ATOM 4553 H REX 1 25.061 26.921 6.330 1.00 0.00 0 H
-ATOM 4554 H REX 1 23.681 26.091 6.040 1.00 0.00 0 H
-ATOM 4555 O REX 1 36.391 22.041 16.421 1.00 0.00 0 O
-ATOM 4556 H REX 1 36.221 22.351 15.481 1.00 0.00 0 H
-ATOM 4557 H REX 1 35.551 21.671 16.801 1.00 0.00 0 H
-ATOM 4558 O REX 1 35.921 27.961 15.171 1.00 0.00 0 O
-ATOM 4559 H REX 1 36.301 28.871 15.321 1.00 0.00 0 H
-ATOM 4560 H REX 1 35.841 27.791 14.181 1.00 0.00 0 H
-ATOM 4561 O REX 1 27.211 32.361 0.160 1.00 0.00 0 O
-ATOM 4562 H REX 1 26.751 32.511 1.040 1.00 0.00 0 H
-ATOM 4563 H REX 1 27.651 33.211 39.860 1.00 0.00 0 H
-ATOM 4564 O REX 1 25.231 36.521 9.531 1.00 0.00 0 O
-ATOM 4565 H REX 1 24.771 37.401 9.401 1.00 0.00 0 H
-ATOM 4566 H REX 1 26.221 36.641 9.461 1.00 0.00 0 H
-ATOM 4567 O REX 1 32.701 37.131 17.201 1.00 0.00 0 O
-ATOM 4568 H REX 1 31.741 37.021 16.931 1.00 0.00 0 H
-ATOM 4569 H REX 1 33.261 36.461 16.721 1.00 0.00 0 H
-ATOM 4570 O REX 1 27.211 28.181 8.610 1.00 0.00 0 O
-ATOM 4571 H REX 1 27.751 27.491 9.090 1.00 0.00 0 H
-ATOM 4572 H REX 1 26.891 28.871 9.270 1.00 0.00 0 H
-ATOM 4573 O REX 1 29.451 28.461 0.870 1.00 0.00 0 O
-ATOM 4574 H REX 1 29.221 28.991 0.050 1.00 0.00 0 H
-ATOM 4575 H REX 1 30.261 27.901 0.680 1.00 0.00 0 H
-ATOM 4576 O REX 1 37.231 34.311 8.510 1.00 0.00 0 O
-ATOM 4577 H REX 1 36.521 34.191 7.810 1.00 0.00 0 H
-ATOM 4578 H REX 1 37.241 33.521 9.110 1.00 0.00 0 H
-ATOM 4579 O REX 1 20.831 31.761 18.441 1.00 0.00 0 O
-ATOM 4580 H REX 1 20.181 31.031 18.231 1.00 0.00 0 H
-ATOM 4581 H REX 1 20.871 31.901 19.421 1.00 0.00 0 H
-ATOM 4582 O REX 1 19.411 31.021 6.530 1.00 0.00 0 O
-ATOM 4583 H REX 1 19.401 30.551 7.410 1.00 0.00 0 H
-ATOM 4584 H REX 1 20.231 30.741 6.020 1.00 0.00 0 H
-ATOM 4585 O REX 1 25.341 32.531 16.241 1.00 0.00 0 O
-ATOM 4586 H REX 1 24.561 32.031 16.621 1.00 0.00 0 H
-ATOM 4587 H REX 1 25.311 33.481 16.551 1.00 0.00 0 H
-ATOM 4588 O REX 1 36.861 20.541 12.271 1.00 0.00 0 O
-ATOM 4589 H REX 1 36.821 19.641 12.711 1.00 0.00 0 H
-ATOM 4590 H REX 1 36.891 20.431 11.281 1.00 0.00 0 H
-ATOM 4591 O REX 1 22.901 22.861 5.200 1.00 0.00 0 O
-ATOM 4592 H REX 1 23.201 22.141 4.580 1.00 0.00 0 H
-ATOM 4593 H REX 1 22.511 22.461 6.030 1.00 0.00 0 H
-ATOM 4594 O REX 1 35.671 33.491 11.041 1.00 0.00 0 O
-ATOM 4595 H REX 1 34.741 33.241 10.771 1.00 0.00 0 H
-ATOM 4596 H REX 1 35.931 32.991 11.861 1.00 0.00 0 H
-ATOM 4597 O REX 1 21.791 24.091 12.801 1.00 0.00 0 O
-ATOM 4598 H REX 1 22.171 23.501 13.521 1.00 0.00 0 H
-ATOM 4599 H REX 1 22.191 23.831 11.921 1.00 0.00 0 H
-ATOM 4600 O REX 1 26.741 34.481 6.870 1.00 0.00 0 O
-ATOM 4601 H REX 1 27.061 34.581 5.930 1.00 0.00 0 H
-ATOM 4602 H REX 1 25.951 33.861 6.890 1.00 0.00 0 H
-ATOM 4603 O REX 1 32.861 20.761 11.121 1.00 0.00 0 O
-ATOM 4604 H REX 1 33.381 20.111 11.671 1.00 0.00 0 H
-ATOM 4605 H REX 1 32.371 21.391 11.731 1.00 0.00 0 H
-ATOM 4606 O REX 1 28.631 18.961 11.541 1.00 0.00 0 O
-ATOM 4607 H REX 1 28.001 18.241 11.231 1.00 0.00 0 H
-ATOM 4608 H REX 1 29.561 18.601 11.541 1.00 0.00 0 H
-ATOM 4609 O REX 1 26.321 31.921 3.010 1.00 0.00 0 O
-ATOM 4610 H REX 1 25.861 31.051 3.180 1.00 0.00 0 H
-ATOM 4611 H REX 1 27.231 31.891 3.420 1.00 0.00 0 H
-ATOM 4612 O REX 1 24.801 34.291 12.841 1.00 0.00 0 O
-ATOM 4613 H REX 1 24.751 35.111 13.411 1.00 0.00 0 H
-ATOM 4614 H REX 1 25.691 34.261 12.391 1.00 0.00 0 H
-ATOM 4615 O REX 1 32.141 19.141 1.680 1.00 0.00 0 O
-ATOM 4616 H REX 1 32.491 18.731 0.840 1.00 0.00 0 H
-ATOM 4617 H REX 1 31.241 18.761 1.880 1.00 0.00 0 H
-ATOM 4618 O REX 1 31.621 23.151 6.910 1.00 0.00 0 O
-ATOM 4619 H REX 1 31.031 23.951 6.950 1.00 0.00 0 H
-ATOM 4620 H REX 1 31.771 22.801 7.840 1.00 0.00 0 H
-ATOM 4621 O REX 1 34.551 20.831 8.820 1.00 0.00 0 O
-ATOM 4622 H REX 1 33.711 20.821 9.360 1.00 0.00 0 H
-ATOM 4623 H REX 1 34.571 21.661 8.260 1.00 0.00 0 H
-ATOM 4624 O REX 1 19.011 29.391 3.000 1.00 0.00 0 O
-ATOM 4625 H REX 1 20.001 29.281 2.910 1.00 0.00 0 H
-ATOM 4626 H REX 1 18.611 28.531 3.320 1.00 0.00 0 H
-ATOM 4627 O REX 1 27.371 35.081 3.370 1.00 0.00 0 O
-ATOM 4628 H REX 1 26.601 34.731 2.830 1.00 0.00 0 H
-ATOM 4629 H REX 1 27.051 35.791 3.990 1.00 0.00 0 H
-ATOM 4630 O REX 1 20.921 24.901 19.751 1.00 0.00 0 O
-ATOM 4631 H REX 1 19.991 24.881 20.121 1.00 0.00 0 H
-ATOM 4632 H REX 1 20.931 24.511 18.831 1.00 0.00 0 H
-ATOM 4633 O REX 1 20.871 21.371 28.581 1.00 0.00 0 O
-ATOM 4634 H REX 1 21.221 21.201 29.501 1.00 0.00 0 H
-ATOM 4635 H REX 1 19.991 20.921 28.461 1.00 0.00 0 H
-ATOM 4636 O REX 1 18.811 22.301 25.091 1.00 0.00 0 O
-ATOM 4637 H REX 1 17.991 22.731 25.481 1.00 0.00 0 H
-ATOM 4638 H REX 1 18.531 21.571 24.461 1.00 0.00 0 H
-ATOM 4639 O REX 1 24.311 31.371 30.271 1.00 0.00 0 O
-ATOM 4640 H REX 1 23.381 31.301 29.901 1.00 0.00 0 H
-ATOM 4641 H REX 1 24.421 32.261 30.711 1.00 0.00 0 H
-ATOM 4642 O REX 1 34.171 33.731 25.651 1.00 0.00 0 O
-ATOM 4643 H REX 1 33.601 33.571 26.461 1.00 0.00 0 H
-ATOM 4644 H REX 1 33.581 33.831 24.851 1.00 0.00 0 H
-ATOM 4645 O REX 1 36.051 24.801 27.181 1.00 0.00 0 O
-ATOM 4646 H REX 1 36.381 25.741 27.181 1.00 0.00 0 H
-ATOM 4647 H REX 1 36.561 24.261 27.841 1.00 0.00 0 H
-ATOM 4648 O REX 1 29.971 25.651 25.791 1.00 0.00 0 O
-ATOM 4649 H REX 1 30.541 26.431 25.541 1.00 0.00 0 H
-ATOM 4650 H REX 1 29.371 25.911 26.551 1.00 0.00 0 H
-ATOM 4651 O REX 1 36.171 24.691 20.931 1.00 0.00 0 O
-ATOM 4652 H REX 1 36.051 24.561 19.941 1.00 0.00 0 H
-ATOM 4653 H REX 1 35.871 23.881 21.421 1.00 0.00 0 H
-ATOM 4654 O REX 1 26.301 30.061 28.851 1.00 0.00 0 O
-ATOM 4655 H REX 1 25.521 30.231 29.451 1.00 0.00 0 H
-ATOM 4656 H REX 1 26.641 30.931 28.491 1.00 0.00 0 H
-ATOM 4657 O REX 1 27.121 26.601 36.851 1.00 0.00 0 O
-ATOM 4658 H REX 1 27.081 27.361 37.501 1.00 0.00 0 H
-ATOM 4659 H REX 1 27.341 26.961 35.941 1.00 0.00 0 H
-ATOM 4660 O REX 1 25.471 28.741 25.271 1.00 0.00 0 O
-ATOM 4661 H REX 1 26.161 28.581 25.971 1.00 0.00 0 H
-ATOM 4662 H REX 1 24.741 29.311 25.651 1.00 0.00 0 H
-ATOM 4663 O REX 1 25.481 30.231 36.651 1.00 0.00 0 O
-ATOM 4664 H REX 1 26.081 31.021 36.791 1.00 0.00 0 H
-ATOM 4665 H REX 1 24.621 30.541 36.241 1.00 0.00 0 H
-ATOM 4666 O REX 1 21.971 32.971 29.231 1.00 0.00 0 O
-ATOM 4667 H REX 1 21.191 32.661 28.701 1.00 0.00 0 H
-ATOM 4668 H REX 1 22.551 33.551 28.661 1.00 0.00 0 H
-ATOM 4669 O REX 1 33.221 33.671 32.011 1.00 0.00 0 O
-ATOM 4670 H REX 1 33.461 34.611 32.271 1.00 0.00 0 H
-ATOM 4671 H REX 1 33.061 33.131 32.831 1.00 0.00 0 H
-ATOM 4672 O REX 1 23.001 22.541 33.611 1.00 0.00 0 O
-ATOM 4673 H REX 1 23.821 21.981 33.701 1.00 0.00 0 H
-ATOM 4674 H REX 1 22.191 21.961 33.651 1.00 0.00 0 H
-ATOM 4675 O REX 1 34.651 23.091 25.991 1.00 0.00 0 O
-ATOM 4676 H REX 1 33.911 23.551 25.491 1.00 0.00 0 H
-ATOM 4677 H REX 1 35.161 23.771 26.521 1.00 0.00 0 H
-ATOM 4678 O REX 1 20.931 35.751 23.451 1.00 0.00 0 O
-ATOM 4679 H REX 1 21.271 36.521 23.991 1.00 0.00 0 H
-ATOM 4680 H REX 1 21.371 35.751 22.551 1.00 0.00 0 H
-ATOM 4681 O REX 1 29.891 32.031 35.521 1.00 0.00 0 O
-ATOM 4682 H REX 1 30.361 32.031 36.401 1.00 0.00 0 H
-ATOM 4683 H REX 1 29.411 31.161 35.411 1.00 0.00 0 H
-ATOM 4684 O REX 1 20.921 32.961 24.001 1.00 0.00 0 O
-ATOM 4685 H REX 1 20.661 33.921 24.001 1.00 0.00 0 H
-ATOM 4686 H REX 1 20.211 32.421 24.451 1.00 0.00 0 H
-ATOM 4687 O REX 1 21.021 29.531 27.481 1.00 0.00 0 O
-ATOM 4688 H REX 1 21.161 28.691 28.001 1.00 0.00 0 H
-ATOM 4689 H REX 1 20.471 30.171 28.031 1.00 0.00 0 H
-ATOM 4690 O REX 1 24.821 36.481 33.011 1.00 0.00 0 O
-ATOM 4691 H REX 1 23.901 36.311 33.361 1.00 0.00 0 H
-ATOM 4692 H REX 1 25.101 37.401 33.271 1.00 0.00 0 H
-ATOM 4693 O REX 1 24.681 28.261 19.851 1.00 0.00 0 O
-ATOM 4694 H REX 1 24.751 29.101 19.311 1.00 0.00 0 H
-ATOM 4695 H REX 1 25.141 28.391 20.731 1.00 0.00 0 H
-ATOM 4696 O REX 1 34.561 19.761 33.421 1.00 0.00 0 O
-ATOM 4697 H REX 1 34.381 20.431 32.701 1.00 0.00 0 H
-ATOM 4698 H REX 1 34.531 20.221 34.311 1.00 0.00 0 H
-ATOM 4699 O REX 1 19.841 25.051 24.251 1.00 0.00 0 O
-ATOM 4700 H REX 1 19.391 24.171 24.421 1.00 0.00 0 H
-ATOM 4701 H REX 1 19.831 25.591 25.091 1.00 0.00 0 H
-ATOM 4702 O REX 1 37.041 36.291 22.211 1.00 0.00 0 O
-ATOM 4703 H REX 1 37.581 36.001 23.011 1.00 0.00 0 H
-ATOM 4704 H REX 1 37.341 37.191 21.921 1.00 0.00 0 H
-ATOM 4705 O REX 1 18.891 34.581 19.791 1.00 0.00 0 O
-ATOM 4706 H REX 1 18.701 33.621 20.001 1.00 0.00 0 H
-ATOM 4707 H REX 1 18.561 35.161 20.541 1.00 0.00 0 H
-ATOM 4708 O REX 1 35.511 27.841 24.741 1.00 0.00 0 O
-ATOM 4709 H REX 1 36.461 27.551 24.821 1.00 0.00 0 H
-ATOM 4710 H REX 1 35.431 28.491 23.991 1.00 0.00 0 H
-ATOM 4711 O REX 1 35.031 29.701 22.941 1.00 0.00 0 O
-ATOM 4712 H REX 1 35.891 29.721 22.421 1.00 0.00 0 H
-ATOM 4713 H REX 1 35.171 30.171 23.821 1.00 0.00 0 H
-ATOM 4714 O REX 1 19.751 25.991 34.591 1.00 0.00 0 O
-ATOM 4715 H REX 1 20.631 25.861 35.041 1.00 0.00 0 H
-ATOM 4716 H REX 1 19.621 26.961 34.371 1.00 0.00 0 H
-ATOM 4717 O REX 1 24.751 32.271 25.881 1.00 0.00 0 O
-ATOM 4718 H REX 1 24.261 31.401 25.971 1.00 0.00 0 H
-ATOM 4719 H REX 1 24.521 32.701 25.011 1.00 0.00 0 H
-ATOM 4720 O REX 1 31.551 30.901 32.851 1.00 0.00 0 O
-ATOM 4721 H REX 1 31.921 30.171 32.271 1.00 0.00 0 H
-ATOM 4722 H REX 1 32.071 30.951 33.701 1.00 0.00 0 H
-ATOM 4723 O REX 1 26.711 18.661 23.641 1.00 0.00 0 O
-ATOM 4724 H REX 1 27.111 19.571 23.551 1.00 0.00 0 H
-ATOM 4725 H REX 1 25.711 18.741 23.701 1.00 0.00 0 H
-ATOM 4726 O REX 1 20.591 28.381 31.261 1.00 0.00 0 O
-ATOM 4727 H REX 1 21.481 27.931 31.121 1.00 0.00 0 H
-ATOM 4728 H REX 1 19.861 27.731 31.071 1.00 0.00 0 H
-ATOM 4729 O REX 1 33.871 28.611 20.521 1.00 0.00 0 O
-ATOM 4730 H REX 1 33.241 27.851 20.651 1.00 0.00 0 H
-ATOM 4731 H REX 1 34.351 28.791 21.381 1.00 0.00 0 H
-ATOM 4732 O REX 1 30.491 36.541 34.781 1.00 0.00 0 O
-ATOM 4733 H REX 1 30.731 37.141 34.021 1.00 0.00 0 H
-ATOM 4734 H REX 1 30.561 35.591 34.481 1.00 0.00 0 H
-ATOM 4735 O REX 1 21.791 21.131 36.631 1.00 0.00 0 O
-ATOM 4736 H REX 1 22.501 21.841 36.691 1.00 0.00 0 H
-ATOM 4737 H REX 1 20.911 21.521 36.911 1.00 0.00 0 H
-ATOM 4738 O REX 1 33.281 32.791 28.151 1.00 0.00 0 O
-ATOM 4739 H REX 1 32.691 32.851 28.951 1.00 0.00 0 H
-ATOM 4740 H REX 1 33.131 31.911 27.691 1.00 0.00 0 H
-ATOM 4741 O REX 1 35.291 35.761 24.341 1.00 0.00 0 O
-ATOM 4742 H REX 1 34.881 35.531 23.461 1.00 0.00 0 H
-ATOM 4743 H REX 1 35.111 35.021 24.991 1.00 0.00 0 H
-ATOM 4744 O REX 1 24.601 25.911 21.321 1.00 0.00 0 O
-ATOM 4745 H REX 1 24.841 26.601 20.641 1.00 0.00 0 H
-ATOM 4746 H REX 1 23.821 26.241 21.861 1.00 0.00 0 H
-ATOM 4747 O REX 1 31.431 22.071 28.061 1.00 0.00 0 O
-ATOM 4748 H REX 1 30.571 21.571 27.931 1.00 0.00 0 H
-ATOM 4749 H REX 1 32.051 21.531 28.621 1.00 0.00 0 H
-ATOM 4750 O REX 1 34.381 35.241 21.691 1.00 0.00 0 O
-ATOM 4751 H REX 1 35.271 35.701 21.721 1.00 0.00 0 H
-ATOM 4752 H REX 1 34.171 35.001 20.741 1.00 0.00 0 H
-ATOM 4753 O REX 1 26.691 24.671 33.271 1.00 0.00 0 O
-ATOM 4754 H REX 1 26.221 24.641 34.161 1.00 0.00 0 H
-ATOM 4755 H REX 1 26.181 24.121 32.611 1.00 0.00 0 H
-ATOM 4756 O REX 1 32.561 23.311 35.361 1.00 0.00 0 O
-ATOM 4757 H REX 1 32.361 23.741 36.241 1.00 0.00 0 H
-ATOM 4758 H REX 1 33.341 22.691 35.451 1.00 0.00 0 H
-ATOM 4759 O REX 1 28.351 27.521 34.341 1.00 0.00 0 O
-ATOM 4760 H REX 1 28.811 26.681 34.051 1.00 0.00 0 H
-ATOM 4761 H REX 1 27.791 27.861 33.591 1.00 0.00 0 H
-ATOM 4762 O REX 1 28.531 22.721 31.041 1.00 0.00 0 O
-ATOM 4763 H REX 1 27.761 23.061 31.581 1.00 0.00 0 H
-ATOM 4764 H REX 1 28.191 22.211 30.251 1.00 0.00 0 H
-ATOM 4765 O REX 1 29.031 25.631 22.911 1.00 0.00 0 O
-ATOM 4766 H REX 1 29.291 25.591 23.871 1.00 0.00 0 H
-ATOM 4767 H REX 1 28.181 25.121 22.771 1.00 0.00 0 H
-ATOM 4768 O REX 1 19.381 26.731 26.511 1.00 0.00 0 O
-ATOM 4769 H REX 1 20.371 26.611 26.601 1.00 0.00 0 H
-ATOM 4770 H REX 1 19.141 27.681 26.721 1.00 0.00 0 H
-ATOM 4771 O REX 1 19.921 36.831 34.331 1.00 0.00 0 O
-ATOM 4772 H REX 1 19.821 36.681 35.321 1.00 0.00 0 H
-ATOM 4773 H REX 1 19.061 37.191 33.971 1.00 0.00 0 H
-ATOM 4774 O REX 1 27.271 22.101 20.571 1.00 0.00 0 O
-ATOM 4775 H REX 1 27.861 22.731 20.081 1.00 0.00 0 H
-ATOM 4776 H REX 1 27.461 21.161 20.281 1.00 0.00 0 H
-ATOM 4777 O REX 1 35.811 24.471 36.931 1.00 0.00 0 O
-ATOM 4778 H REX 1 35.551 25.361 36.571 1.00 0.00 0 H
-ATOM 4779 H REX 1 35.791 23.791 36.201 1.00 0.00 0 H
-ATOM 4780 O REX 1 32.241 30.061 24.071 1.00 0.00 0 O
-ATOM 4781 H REX 1 33.071 29.771 23.591 1.00 0.00 0 H
-ATOM 4782 H REX 1 31.751 30.731 23.511 1.00 0.00 0 H
-ATOM 4783 O REX 1 24.121 20.581 27.471 1.00 0.00 0 O
-ATOM 4784 H REX 1 24.071 20.531 28.471 1.00 0.00 0 H
-ATOM 4785 H REX 1 24.141 21.541 27.181 1.00 0.00 0 H
-ATOM 4786 O REX 1 28.701 33.181 23.391 1.00 0.00 0 O
-ATOM 4787 H REX 1 28.241 33.901 22.871 1.00 0.00 0 H
-ATOM 4788 H REX 1 28.661 33.381 24.371 1.00 0.00 0 H
-ATOM 4789 O REX 1 22.131 36.631 27.151 1.00 0.00 0 O
-ATOM 4790 H REX 1 22.631 35.771 27.211 1.00 0.00 0 H
-ATOM 4791 H REX 1 22.781 37.401 27.121 1.00 0.00 0 H
-ATOM 4792 O REX 1 36.571 29.281 27.351 1.00 0.00 0 O
-ATOM 4793 H REX 1 35.951 29.131 26.591 1.00 0.00 0 H
-ATOM 4794 H REX 1 36.051 29.391 28.201 1.00 0.00 0 H
-ATOM 4795 O REX 1 30.891 34.121 33.681 1.00 0.00 0 O
-ATOM 4796 H REX 1 30.951 33.351 34.321 1.00 0.00 0 H
-ATOM 4797 H REX 1 30.371 33.861 32.881 1.00 0.00 0 H
-ATOM 4798 O REX 1 21.831 28.051 21.041 1.00 0.00 0 O
-ATOM 4799 H REX 1 22.651 28.441 20.621 1.00 0.00 0 H
-ATOM 4800 H REX 1 21.561 27.231 20.551 1.00 0.00 0 H
-ATOM 4801 O REX 1 33.201 25.971 25.901 1.00 0.00 0 O
-ATOM 4802 H REX 1 33.151 25.321 26.651 1.00 0.00 0 H
-ATOM 4803 H REX 1 34.001 26.561 26.031 1.00 0.00 0 H
-ATOM 4804 O REX 1 23.231 31.281 35.891 1.00 0.00 0 O
-ATOM 4805 H REX 1 22.731 31.291 35.031 1.00 0.00 0 H
-ATOM 4806 H REX 1 22.601 31.101 36.651 1.00 0.00 0 H
-ATOM 4807 O REX 1 29.731 36.381 20.991 1.00 0.00 0 O
-ATOM 4808 H REX 1 29.131 35.761 21.491 1.00 0.00 0 H
-ATOM 4809 H REX 1 30.041 35.941 20.141 1.00 0.00 0 H
-ATOM 4810 O REX 1 20.641 21.471 33.601 1.00 0.00 0 O
-ATOM 4811 H REX 1 19.841 22.071 33.471 1.00 0.00 0 H
-ATOM 4812 H REX 1 20.541 20.981 34.461 1.00 0.00 0 H
-ATOM 4813 O REX 1 34.941 32.391 19.431 1.00 0.00 0 O
-ATOM 4814 H REX 1 34.621 33.331 19.331 1.00 0.00 0 H
-ATOM 4815 H REX 1 34.181 31.761 19.311 1.00 0.00 0 H
-ATOM 4816 O REX 1 23.261 36.051 21.851 1.00 0.00 0 O
-ATOM 4817 H REX 1 23.591 36.441 22.711 1.00 0.00 0 H
-ATOM 4818 H REX 1 24.021 35.981 21.201 1.00 0.00 0 H
-ATOM 4819 O REX 1 32.621 19.691 22.881 1.00 0.00 0 O
-ATOM 4820 H REX 1 32.381 19.321 21.981 1.00 0.00 0 H
-ATOM 4821 H REX 1 33.611 19.851 22.921 1.00 0.00 0 H
-ATOM 4822 O REX 1 21.111 36.471 31.031 1.00 0.00 0 O
-ATOM 4823 H REX 1 21.681 35.821 31.531 1.00 0.00 0 H
-ATOM 4824 H REX 1 20.951 36.141 30.101 1.00 0.00 0 H
-ATOM 4825 O REX 1 28.021 35.601 27.661 1.00 0.00 0 O
-ATOM 4826 H REX 1 28.821 35.031 27.871 1.00 0.00 0 H
-ATOM 4827 H REX 1 27.531 35.201 26.891 1.00 0.00 0 H
-ATOM 4828 O REX 1 22.441 25.621 23.421 1.00 0.00 0 O
-ATOM 4829 H REX 1 22.891 24.721 23.391 1.00 0.00 0 H
-ATOM 4830 H REX 1 21.501 25.511 23.751 1.00 0.00 0 H
-ATOM 4831 O REX 1 34.091 20.841 35.911 1.00 0.00 0 O
-ATOM 4832 H REX 1 34.041 21.211 36.831 1.00 0.00 0 H
-ATOM 4833 H REX 1 33.371 20.151 35.791 1.00 0.00 0 H
-ATOM 4834 O REX 1 24.761 19.841 19.791 1.00 0.00 0 O
-ATOM 4835 H REX 1 25.741 19.621 19.861 1.00 0.00 0 H
-ATOM 4836 H REX 1 24.451 19.671 18.861 1.00 0.00 0 H
-ATOM 4837 O REX 1 26.431 21.261 36.111 1.00 0.00 0 O
-ATOM 4838 H REX 1 27.101 20.651 36.541 1.00 0.00 0 H
-ATOM 4839 H REX 1 25.701 21.451 36.761 1.00 0.00 0 H
-ATOM 4840 O REX 1 27.501 33.761 30.571 1.00 0.00 0 O
-ATOM 4841 H REX 1 27.271 33.511 29.631 1.00 0.00 0 H
-ATOM 4842 H REX 1 28.111 33.071 30.961 1.00 0.00 0 H
-ATOM 4843 O REX 1 32.131 24.521 32.951 1.00 0.00 0 O
-ATOM 4844 H REX 1 32.411 24.091 33.801 1.00 0.00 0 H
-ATOM 4845 H REX 1 32.381 25.481 32.961 1.00 0.00 0 H
-ATOM 4846 O REX 1 26.651 32.641 27.861 1.00 0.00 0 O
-ATOM 4847 H REX 1 27.551 32.781 27.441 1.00 0.00 0 H
-ATOM 4848 H REX 1 25.941 32.661 27.151 1.00 0.00 0 H
-ATOM 4849 O REX 1 27.841 23.651 27.611 1.00 0.00 0 O
-ATOM 4850 H REX 1 27.591 23.561 26.651 1.00 0.00 0 H
-ATOM 4851 H REX 1 28.321 22.831 27.921 1.00 0.00 0 H
-ATOM 4852 O REX 1 24.011 19.261 23.741 1.00 0.00 0 O
-ATOM 4853 H REX 1 23.201 19.271 24.321 1.00 0.00 0 H
-ATOM 4854 H REX 1 24.041 20.091 23.191 1.00 0.00 0 H
-ATOM 4855 O REX 1 32.961 30.501 19.031 1.00 0.00 0 O
-ATOM 4856 H REX 1 33.281 29.741 19.601 1.00 0.00 0 H
-ATOM 4857 H REX 1 32.041 30.771 19.331 1.00 0.00 0 H
-ATOM 4858 O REX 1 21.591 18.971 20.331 1.00 0.00 0 O
-ATOM 4859 H REX 1 22.081 19.811 20.121 1.00 0.00 0 H
-ATOM 4860 H REX 1 22.211 18.321 20.781 1.00 0.00 0 H
-ATOM 4861 O REX 1 27.971 20.981 23.421 1.00 0.00 0 O
-ATOM 4862 H REX 1 27.491 21.391 22.641 1.00 0.00 0 H
-ATOM 4863 H REX 1 28.961 20.961 23.231 1.00 0.00 0 H
-ATOM 4864 O REX 1 29.381 25.451 33.261 1.00 0.00 0 O
-ATOM 4865 H REX 1 28.581 24.841 33.291 1.00 0.00 0 H
-ATOM 4866 H REX 1 30.191 24.921 33.021 1.00 0.00 0 H
-ATOM 4867 O REX 1 30.891 34.321 26.551 1.00 0.00 0 O
-ATOM 4868 H REX 1 31.101 35.061 25.901 1.00 0.00 0 H
-ATOM 4869 H REX 1 31.571 34.321 27.281 1.00 0.00 0 H
-ATOM 4870 O REX 1 23.211 30.141 26.031 1.00 0.00 0 O
-ATOM 4871 H REX 1 22.501 29.871 26.681 1.00 0.00 0 H
-ATOM 4872 H REX 1 22.951 29.861 25.101 1.00 0.00 0 H
-ATOM 4873 O REX 1 31.331 36.591 24.531 1.00 0.00 0 O
-ATOM 4874 H REX 1 31.771 37.231 23.891 1.00 0.00 0 H
-ATOM 4875 H REX 1 30.831 37.111 25.231 1.00 0.00 0 H
-ATOM 4876 O REX 1 28.941 24.111 18.781 1.00 0.00 0 O
-ATOM 4877 H REX 1 28.531 24.931 18.391 1.00 0.00 0 H
-ATOM 4878 H REX 1 29.581 24.371 19.511 1.00 0.00 0 H
-ATOM 4879 O REX 1 19.401 24.181 32.481 1.00 0.00 0 O
-ATOM 4880 H REX 1 20.321 24.171 32.071 1.00 0.00 0 H
-ATOM 4881 H REX 1 19.341 24.921 33.151 1.00 0.00 0 H
-ATOM 4882 O REX 1 24.231 20.841 30.091 1.00 0.00 0 O
-ATOM 4883 H REX 1 24.611 20.001 30.461 1.00 0.00 0 H
-ATOM 4884 H REX 1 23.351 21.031 30.531 1.00 0.00 0 H
-ATOM 4885 O REX 1 27.281 23.161 25.041 1.00 0.00 0 O
-ATOM 4886 H REX 1 26.961 23.881 24.421 1.00 0.00 0 H
-ATOM 4887 H REX 1 27.521 22.351 24.511 1.00 0.00 0 H
-ATOM 4888 O REX 1 28.791 19.011 26.151 1.00 0.00 0 O
-ATOM 4889 H REX 1 28.071 19.061 25.461 1.00 0.00 0 H
-ATOM 4890 H REX 1 28.551 18.321 26.841 1.00 0.00 0 H
-ATOM 4891 O REX 1 32.911 30.351 27.291 1.00 0.00 0 O
-ATOM 4892 H REX 1 32.361 29.511 27.221 1.00 0.00 0 H
-ATOM 4893 H REX 1 33.171 30.641 26.371 1.00 0.00 0 H
-ATOM 4894 O REX 1 33.281 24.521 28.541 1.00 0.00 0 O
-ATOM 4895 H REX 1 32.981 23.571 28.611 1.00 0.00 0 H
-ATOM 4896 H REX 1 34.011 24.681 29.201 1.00 0.00 0 H
-ATOM 4897 O REX 1 37.191 26.951 22.391 1.00 0.00 0 O
-ATOM 4898 H REX 1 37.611 26.311 23.031 1.00 0.00 0 H
-ATOM 4899 H REX 1 36.811 26.441 21.611 1.00 0.00 0 H
-ATOM 4900 O REX 1 23.501 32.471 20.361 1.00 0.00 0 O
-ATOM 4901 H REX 1 22.631 32.321 20.831 1.00 0.00 0 H
-ATOM 4902 H REX 1 23.331 32.731 19.411 1.00 0.00 0 H
-ATOM 4903 O REX 1 35.261 31.421 25.191 1.00 0.00 0 O
-ATOM 4904 H REX 1 36.251 31.501 25.331 1.00 0.00 0 H
-ATOM 4905 H REX 1 34.811 32.261 25.501 1.00 0.00 0 H
-ATOM 4906 O REX 1 32.521 24.371 19.401 1.00 0.00 0 O
-ATOM 4907 H REX 1 31.981 24.161 20.211 1.00 0.00 0 H
-ATOM 4908 H REX 1 33.431 23.961 19.491 1.00 0.00 0 H
-ATOM 4909 O REX 1 23.891 21.181 21.901 1.00 0.00 0 O
-ATOM 4910 H REX 1 24.161 20.591 21.151 1.00 0.00 0 H
-ATOM 4911 H REX 1 23.891 22.131 21.591 1.00 0.00 0 H
-ATOM 4912 O REX 1 36.161 30.851 34.501 1.00 0.00 0 O
-ATOM 4913 H REX 1 37.071 30.461 34.371 1.00 0.00 0 H
-ATOM 4914 H REX 1 36.241 31.811 34.741 1.00 0.00 0 H
-ATOM 4915 O REX 1 29.261 32.091 32.021 1.00 0.00 0 O
-ATOM 4916 H REX 1 28.461 31.861 32.571 1.00 0.00 0 H
-ATOM 4917 H REX 1 30.091 31.831 32.511 1.00 0.00 0 H
-ATOM 4918 O REX 1 34.541 34.911 34.871 1.00 0.00 0 O
-ATOM 4919 H REX 1 34.811 35.251 33.971 1.00 0.00 0 H
-ATOM 4920 H REX 1 35.331 34.531 35.331 1.00 0.00 0 H
-ATOM 4921 O REX 1 29.731 30.571 29.621 1.00 0.00 0 O
-ATOM 4922 H REX 1 29.331 31.011 30.431 1.00 0.00 0 H
-ATOM 4923 H REX 1 29.321 30.941 28.791 1.00 0.00 0 H
-ATOM 4924 O REX 1 35.001 29.611 29.411 1.00 0.00 0 O
-ATOM 4925 H REX 1 35.051 30.421 30.001 1.00 0.00 0 H
-ATOM 4926 H REX 1 34.141 29.631 28.901 1.00 0.00 0 H
-ATOM 4927 O REX 1 27.771 19.511 32.641 1.00 0.00 0 O
-ATOM 4928 H REX 1 28.021 19.311 31.691 1.00 0.00 0 H
-ATOM 4929 H REX 1 28.491 20.071 33.061 1.00 0.00 0 H
-ATOM 4930 O REX 1 28.421 29.781 35.811 1.00 0.00 0 O
-ATOM 4931 H REX 1 27.431 29.841 35.911 1.00 0.00 0 H
-ATOM 4932 H REX 1 28.651 28.981 35.251 1.00 0.00 0 H
-ATOM 4933 O REX 1 25.671 29.121 22.301 1.00 0.00 0 O
-ATOM 4934 H REX 1 25.531 29.191 23.291 1.00 0.00 0 H
-ATOM 4935 H REX 1 26.511 28.611 22.121 1.00 0.00 0 H
-ATOM 4936 O REX 1 22.721 26.751 31.131 1.00 0.00 0 O
-ATOM 4937 H REX 1 23.581 26.871 31.631 1.00 0.00 0 H
-ATOM 4938 H REX 1 22.301 25.881 31.401 1.00 0.00 0 H
-ATOM 4939 O REX 1 31.361 22.481 31.241 1.00 0.00 0 O
-ATOM 4940 H REX 1 31.571 23.221 31.881 1.00 0.00 0 H
-ATOM 4941 H REX 1 30.471 22.651 30.811 1.00 0.00 0 H
-ATOM 4942 O REX 1 19.261 34.261 31.931 1.00 0.00 0 O
-ATOM 4943 H REX 1 18.801 35.081 31.591 1.00 0.00 0 H
-ATOM 4944 H REX 1 20.241 34.451 32.021 1.00 0.00 0 H
-ATOM 4945 O REX 1 22.291 29.621 23.631 1.00 0.00 0 O
-ATOM 4946 H REX 1 22.221 30.451 23.071 1.00 0.00 0 H
-ATOM 4947 H REX 1 22.331 28.821 23.031 1.00 0.00 0 H
-ATOM 4948 O REX 1 24.281 23.991 27.271 1.00 0.00 0 O
-ATOM 4949 H REX 1 24.401 24.651 26.531 1.00 0.00 0 H
-ATOM 4950 H REX 1 24.741 24.331 28.101 1.00 0.00 0 H
-ATOM 4951 O REX 1 31.141 32.101 22.501 1.00 0.00 0 O
-ATOM 4952 H REX 1 31.641 32.871 22.901 1.00 0.00 0 H
-ATOM 4953 H REX 1 30.191 32.121 22.821 1.00 0.00 0 H
-ATOM 4954 O REX 1 31.341 33.071 30.041 1.00 0.00 0 O
-ATOM 4955 H REX 1 31.811 33.201 30.911 1.00 0.00 0 H
-ATOM 4956 H REX 1 30.681 32.331 30.131 1.00 0.00 0 H
-ATOM 4957 O REX 1 34.441 25.011 23.341 1.00 0.00 0 O
-ATOM 4958 H REX 1 34.131 25.621 24.071 1.00 0.00 0 H
-ATOM 4959 H REX 1 34.941 25.531 22.651 1.00 0.00 0 H
-ATOM 4960 O REX 1 22.161 33.721 31.911 1.00 0.00 0 O
-ATOM 4961 H REX 1 21.951 33.281 31.041 1.00 0.00 0 H
-ATOM 4962 H REX 1 23.131 33.981 31.941 1.00 0.00 0 H
-ATOM 4963 O REX 1 22.641 26.131 34.601 1.00 0.00 0 O
-ATOM 4964 H REX 1 23.321 26.681 34.131 1.00 0.00 0 H
-ATOM 4965 H REX 1 23.041 25.251 34.871 1.00 0.00 0 H
-ATOM 4966 O REX 1 34.491 26.411 35.321 1.00 0.00 0 O
-ATOM 4967 H REX 1 33.571 26.791 35.271 1.00 0.00 0 H
-ATOM 4968 H REX 1 35.091 26.881 34.671 1.00 0.00 0 H
-ATOM 4969 O REX 1 28.751 19.671 36.321 1.00 0.00 0 O
-ATOM 4970 H REX 1 28.811 20.521 35.801 1.00 0.00 0 H
-ATOM 4971 H REX 1 29.071 18.911 35.751 1.00 0.00 0 H
-ATOM 4972 O REX 1 23.661 19.121 36.021 1.00 0.00 0 O
-ATOM 4973 H REX 1 23.241 18.551 35.321 1.00 0.00 0 H
-ATOM 4974 H REX 1 23.001 19.811 36.341 1.00 0.00 0 H
-ATOM 4975 O REX 1 24.351 27.321 28.911 1.00 0.00 0 O
-ATOM 4976 H REX 1 24.791 28.211 28.821 1.00 0.00 0 H
-ATOM 4977 H REX 1 23.721 27.321 29.681 1.00 0.00 0 H
-ATOM 4978 O REX 1 32.221 27.241 29.071 1.00 0.00 0 O
-ATOM 4979 H REX 1 31.471 27.241 28.411 1.00 0.00 0 H
-ATOM 4980 H REX 1 32.591 26.321 29.161 1.00 0.00 0 H
-ATOM 4981 O REX 1 30.711 23.871 21.371 1.00 0.00 0 O
-ATOM 4982 H REX 1 30.841 23.031 21.911 1.00 0.00 0 H
-ATOM 4983 H REX 1 30.421 24.611 21.971 1.00 0.00 0 H
-ATOM 4984 O REX 1 21.691 20.751 30.931 1.00 0.00 0 O
-ATOM 4985 H REX 1 21.461 21.121 31.831 1.00 0.00 0 H
-ATOM 4986 H REX 1 21.391 19.801 30.871 1.00 0.00 0 H
-ATOM 4987 O REX 1 18.991 31.721 31.441 1.00 0.00 0 O
-ATOM 4988 H REX 1 19.521 31.231 32.121 1.00 0.00 0 H
-ATOM 4989 H REX 1 19.211 32.701 31.491 1.00 0.00 0 H
-ATOM 4990 O REX 1 25.941 24.961 29.261 1.00 0.00 0 O
-ATOM 4991 H REX 1 26.531 24.701 28.501 1.00 0.00 0 H
-ATOM 4992 H REX 1 25.661 25.921 29.151 1.00 0.00 0 H
-ATOM 4993 O REX 1 35.901 27.971 37.161 1.00 0.00 0 O
-ATOM 4994 H REX 1 35.441 27.901 36.271 1.00 0.00 0 H
-ATOM 4995 H REX 1 35.281 28.411 37.821 1.00 0.00 0 H
-ATOM 4996 O REX 1 21.691 19.251 24.801 1.00 0.00 0 O
-ATOM 4997 H REX 1 21.581 20.191 25.131 1.00 0.00 0 H
-ATOM 4998 H REX 1 21.641 18.621 25.571 1.00 0.00 0 H
-ATOM 4999 O REX 1 34.841 22.291 22.361 1.00 0.00 0 O
-ATOM 5000 H REX 1 34.861 21.531 23.001 1.00 0.00 0 H
-ATOM 5001 H REX 1 34.361 23.061 22.761 1.00 0.00 0 H
-ATOM 5002 O REX 1 28.851 26.281 28.281 1.00 0.00 0 O
-ATOM 5003 H REX 1 29.001 26.491 29.241 1.00 0.00 0 H
-ATOM 5004 H REX 1 28.551 25.331 28.191 1.00 0.00 0 H
-ATOM 5005 O REX 1 28.421 34.351 35.621 1.00 0.00 0 O
-ATOM 5006 H REX 1 28.221 34.791 34.741 1.00 0.00 0 H
-ATOM 5007 H REX 1 28.811 33.441 35.461 1.00 0.00 0 H
-ATOM 5008 O REX 1 37.211 33.801 34.671 1.00 0.00 0 O
-ATOM 5009 H REX 1 37.351 34.071 33.721 1.00 0.00 0 H
-ATOM 5010 H REX 1 38.041 34.021 35.201 1.00 0.00 0 H
-ATOM 5011 O REX 1 22.121 27.601 36.661 1.00 0.00 0 O
-ATOM 5012 H REX 1 22.881 28.041 37.141 1.00 0.00 0 H
-ATOM 5013 H REX 1 22.471 27.131 35.841 1.00 0.00 0 H
-ATOM 5014 O REX 1 34.021 21.361 19.871 1.00 0.00 0 O
-ATOM 5015 H REX 1 33.411 20.611 20.101 1.00 0.00 0 H
-ATOM 5016 H REX 1 34.241 21.881 20.701 1.00 0.00 0 H
-ATOM 5017 O REX 1 31.651 27.001 19.041 1.00 0.00 0 O
-ATOM 5018 H REX 1 31.991 26.071 19.191 1.00 0.00 0 H
-ATOM 5019 H REX 1 31.831 27.271 18.091 1.00 0.00 0 H
-ATOM 5020 O REX 1 29.301 31.951 27.111 1.00 0.00 0 O
-ATOM 5021 H REX 1 29.371 31.111 26.561 1.00 0.00 0 H
-ATOM 5022 H REX 1 29.921 32.641 26.751 1.00 0.00 0 H
-ATOM 5023 O REX 1 21.811 26.721 28.111 1.00 0.00 0 O
-ATOM 5024 H REX 1 22.741 27.081 28.161 1.00 0.00 0 H
-ATOM 5025 H REX 1 21.751 25.871 28.631 1.00 0.00 0 H
-ATOM 5026 O REX 1 22.011 23.711 28.681 1.00 0.00 0 O
-ATOM 5027 H REX 1 21.491 22.881 28.511 1.00 0.00 0 H
-ATOM 5028 H REX 1 22.781 23.761 28.041 1.00 0.00 0 H
-ATOM 5029 O REX 1 23.731 22.771 36.701 1.00 0.00 0 O
-ATOM 5030 H REX 1 23.551 23.221 37.581 1.00 0.00 0 H
-ATOM 5031 H REX 1 24.151 23.421 36.071 1.00 0.00 0 H
-ATOM 5032 O REX 1 30.001 22.421 35.401 1.00 0.00 0 O
-ATOM 5033 H REX 1 29.551 23.051 36.041 1.00 0.00 0 H
-ATOM 5034 H REX 1 30.931 22.731 35.231 1.00 0.00 0 H
-ATOM 5035 O REX 1 30.221 20.691 33.391 1.00 0.00 0 O
-ATOM 5036 H REX 1 30.221 21.331 34.161 1.00 0.00 0 H
-ATOM 5037 H REX 1 30.501 21.171 32.561 1.00 0.00 0 H
-ATOM 5038 O REX 1 18.701 31.881 20.621 1.00 0.00 0 O
-ATOM 5039 H REX 1 17.771 32.091 20.311 1.00 0.00 0 H
-ATOM 5040 H REX 1 18.801 30.891 20.751 1.00 0.00 0 H
-ATOM 5041 O REX 1 19.501 36.631 27.891 1.00 0.00 0 O
-ATOM 5042 H REX 1 19.081 35.771 27.621 1.00 0.00 0 H
-ATOM 5043 H REX 1 20.441 36.661 27.551 1.00 0.00 0 H
-ATOM 5044 O REX 1 23.661 34.301 27.721 1.00 0.00 0 O
-ATOM 5045 H REX 1 24.321 35.041 27.811 1.00 0.00 0 H
-ATOM 5046 H REX 1 24.101 33.511 27.301 1.00 0.00 0 H
-ATOM 5047 O REX 1 28.641 26.581 31.001 1.00 0.00 0 O
-ATOM 5048 H REX 1 29.051 26.261 31.861 1.00 0.00 0 H
-ATOM 5049 H REX 1 27.681 26.311 30.971 1.00 0.00 0 H
-ATOM 5050 O REX 1 19.021 24.061 29.761 1.00 0.00 0 O
-ATOM 5051 H REX 1 19.871 23.731 29.351 1.00 0.00 0 H
-ATOM 5052 H REX 1 19.151 24.211 30.741 1.00 0.00 0 H
-ATOM 5053 O REX 1 20.511 23.821 35.841 1.00 0.00 0 O
-ATOM 5054 H REX 1 21.101 23.421 35.141 1.00 0.00 0 H
-ATOM 5055 H REX 1 19.931 24.531 35.431 1.00 0.00 0 H
-ATOM 5056 O REX 1 32.311 28.121 35.221 1.00 0.00 0 O
-ATOM 5057 H REX 1 32.701 29.011 35.421 1.00 0.00 0 H
-ATOM 5058 H REX 1 32.411 27.921 34.251 1.00 0.00 0 H
-ATOM 5059 O REX 1 26.771 24.341 21.871 1.00 0.00 0 O
-ATOM 5060 H REX 1 26.841 23.451 21.411 1.00 0.00 0 H
-ATOM 5061 H REX 1 25.831 24.681 21.791 1.00 0.00 0 H
-ATOM 5062 O REX 1 35.191 24.661 30.681 1.00 0.00 0 O
-ATOM 5063 H REX 1 34.811 23.971 31.301 1.00 0.00 0 H
-ATOM 5064 H REX 1 36.011 24.301 30.241 1.00 0.00 0 H
-ATOM 5065 O REX 1 21.141 34.261 36.061 1.00 0.00 0 O
-ATOM 5066 H REX 1 20.841 34.831 36.821 1.00 0.00 0 H
-ATOM 5067 H REX 1 21.071 33.291 36.321 1.00 0.00 0 H
-ATOM 5068 O REX 1 25.331 23.261 31.311 1.00 0.00 0 O
-ATOM 5069 H REX 1 24.991 22.371 31.011 1.00 0.00 0 H
-ATOM 5070 H REX 1 25.591 23.801 30.511 1.00 0.00 0 H
-ATOM 5071 O REX 1 27.921 35.401 33.271 1.00 0.00 0 O
-ATOM 5072 H REX 1 27.681 35.221 32.321 1.00 0.00 0 H
-ATOM 5073 H REX 1 28.221 36.341 33.371 1.00 0.00 0 H
-ATOM 5074 O REX 1 23.351 23.621 20.531 1.00 0.00 0 O
-ATOM 5075 H REX 1 23.961 24.421 20.571 1.00 0.00 0 H
-ATOM 5076 H REX 1 22.401 23.931 20.601 1.00 0.00 0 H
-ATOM 5077 O REX 1 20.211 29.991 33.281 1.00 0.00 0 O
-ATOM 5078 H REX 1 20.431 29.381 34.041 1.00 0.00 0 H
-ATOM 5079 H REX 1 20.311 29.501 32.421 1.00 0.00 0 H
-ATOM 5080 O REX 1 32.091 29.211 30.961 1.00 0.00 0 O
-ATOM 5081 H REX 1 32.331 28.581 30.221 1.00 0.00 0 H
-ATOM 5082 H REX 1 31.191 29.611 30.781 1.00 0.00 0 H
-ATOM 5083 O REX 1 31.641 27.171 21.711 1.00 0.00 0 O
-ATOM 5084 H REX 1 30.781 26.861 22.131 1.00 0.00 0 H
-ATOM 5085 H REX 1 31.601 27.031 20.721 1.00 0.00 0 H
-ATOM 5086 O REX 1 36.211 36.091 30.161 1.00 0.00 0 O
-ATOM 5087 H REX 1 36.821 36.391 29.431 1.00 0.00 0 H
-ATOM 5088 H REX 1 35.831 35.201 29.941 1.00 0.00 0 H
-ATOM 5089 O REX 1 31.141 35.931 29.901 1.00 0.00 0 O
-ATOM 5090 H REX 1 31.981 35.981 29.361 1.00 0.00 0 H
-ATOM 5091 H REX 1 30.911 34.971 30.081 1.00 0.00 0 H
-ATOM 5092 O REX 1 19.451 31.201 28.841 1.00 0.00 0 O
-ATOM 5093 H REX 1 19.401 31.191 29.841 1.00 0.00 0 H
-ATOM 5094 H REX 1 18.621 30.791 28.461 1.00 0.00 0 H
-ATOM 5095 O REX 1 25.501 35.241 35.781 1.00 0.00 0 O
-ATOM 5096 H REX 1 24.941 36.051 35.871 1.00 0.00 0 H
-ATOM 5097 H REX 1 26.021 35.281 34.921 1.00 0.00 0 H
-ATOM 5098 O REX 1 27.651 19.481 19.951 1.00 0.00 0 O
-ATOM 5099 H REX 1 28.161 19.491 19.091 1.00 0.00 0 H
-ATOM 5100 H REX 1 28.211 19.061 20.661 1.00 0.00 0 H
-ATOM 5101 O REX 1 35.881 19.971 23.851 1.00 0.00 0 O
-ATOM 5102 H REX 1 36.611 19.801 23.181 1.00 0.00 0 H
-ATOM 5103 H REX 1 35.571 19.101 24.231 1.00 0.00 0 H
-ATOM 5104 O REX 1 32.501 34.351 23.391 1.00 0.00 0 O
-ATOM 5105 H REX 1 33.171 34.471 22.651 1.00 0.00 0 H
-ATOM 5106 H REX 1 32.101 35.241 23.621 1.00 0.00 0 H
-ATOM 5107 O REX 1 19.921 36.561 37.131 1.00 0.00 0 O
-ATOM 5108 H REX 1 19.511 35.821 37.661 1.00 0.00 0 H
-ATOM 5109 H REX 1 20.561 37.071 37.711 1.00 0.00 0 H
-ATOM 5110 O REX 1 31.421 27.891 25.341 1.00 0.00 0 O
-ATOM 5111 H REX 1 32.021 27.081 25.361 1.00 0.00 0 H
-ATOM 5112 H REX 1 31.821 28.581 24.741 1.00 0.00 0 H
-ATOM 5113 O REX 1 26.921 31.351 32.841 1.00 0.00 0 O
-ATOM 5114 H REX 1 26.871 31.681 33.791 1.00 0.00 0 H
-ATOM 5115 H REX 1 26.061 31.541 32.381 1.00 0.00 0 H
-ATOM 5116 O REX 1 25.341 34.781 20.161 1.00 0.00 0 O
-ATOM 5117 H REX 1 25.431 34.881 19.171 1.00 0.00 0 H
-ATOM 5118 H REX 1 24.941 33.891 20.371 1.00 0.00 0 H
-ATOM 5119 O REX 1 35.121 35.821 32.561 1.00 0.00 0 O
-ATOM 5120 H REX 1 35.651 35.921 31.721 1.00 0.00 0 H
-ATOM 5121 H REX 1 34.851 36.721 32.901 1.00 0.00 0 H
-ATOM 5122 O REX 1 37.031 20.371 28.251 1.00 0.00 0 O
-ATOM 5123 H REX 1 37.421 19.521 27.891 1.00 0.00 0 H
-ATOM 5124 H REX 1 36.051 20.391 28.061 1.00 0.00 0 H
-ATOM 5125 O REX 1 21.251 21.881 25.821 1.00 0.00 0 O
-ATOM 5126 H REX 1 20.461 22.391 25.481 1.00 0.00 0 H
-ATOM 5127 H REX 1 21.161 21.731 26.801 1.00 0.00 0 H
-ATOM 5128 O REX 1 30.561 34.741 18.931 1.00 0.00 0 O
-ATOM 5129 H REX 1 30.621 33.811 19.301 1.00 0.00 0 H
-ATOM 5130 H REX 1 29.971 34.741 18.131 1.00 0.00 0 H
-ATOM 5131 O REX 1 26.841 28.641 32.341 1.00 0.00 0 O
-ATOM 5132 H REX 1 27.241 28.631 31.421 1.00 0.00 0 H
-ATOM 5133 H REX 1 26.941 29.561 32.741 1.00 0.00 0 H
-ATOM 5134 O REX 1 27.781 27.721 21.531 1.00 0.00 0 O
-ATOM 5135 H REX 1 28.411 28.101 20.851 1.00 0.00 0 H
-ATOM 5136 H REX 1 28.181 26.891 21.921 1.00 0.00 0 H
-ATOM 5137 O REX 1 33.661 34.691 19.061 1.00 0.00 0 O
-ATOM 5138 H REX 1 32.741 35.061 19.131 1.00 0.00 0 H
-ATOM 5139 H REX 1 34.041 34.891 18.161 1.00 0.00 0 H
-ATOM 5140 O REX 1 22.341 31.501 33.521 1.00 0.00 0 O
-ATOM 5141 H REX 1 22.211 32.431 33.181 1.00 0.00 0 H
-ATOM 5142 H REX 1 21.501 30.981 33.391 1.00 0.00 0 H
-ATOM 5143 O REX 1 34.761 31.541 31.511 1.00 0.00 0 O
-ATOM 5144 H REX 1 35.361 31.571 32.311 1.00 0.00 0 H
-ATOM 5145 H REX 1 34.011 32.181 31.641 1.00 0.00 0 H
-ATOM 5146 O REX 1 29.011 29.601 25.581 1.00 0.00 0 O
-ATOM 5147 H REX 1 28.311 29.131 26.121 1.00 0.00 0 H
-ATOM 5148 H REX 1 29.601 28.921 25.151 1.00 0.00 0 H
-ATOM 5149 O REX 1 28.761 20.981 28.331 1.00 0.00 0 O
-ATOM 5150 H REX 1 28.681 20.621 27.401 1.00 0.00 0 H
-ATOM 5151 H REX 1 28.741 20.221 28.981 1.00 0.00 0 H
-ATOM 5152 O REX 1 24.521 33.491 23.531 1.00 0.00 0 O
-ATOM 5153 H REX 1 24.941 32.911 22.831 1.00 0.00 0 H
-ATOM 5154 H REX 1 24.081 34.281 23.091 1.00 0.00 0 H
-ATOM 5155 O REX 1 35.711 22.471 32.431 1.00 0.00 0 O
-ATOM 5156 H REX 1 36.441 23.161 32.471 1.00 0.00 0 H
-ATOM 5157 H REX 1 35.991 21.721 31.841 1.00 0.00 0 H
-ATOM 5158 O REX 1 21.171 32.101 21.521 1.00 0.00 0 O
-ATOM 5159 H REX 1 20.211 32.111 21.251 1.00 0.00 0 H
-ATOM 5160 H REX 1 21.291 32.631 22.361 1.00 0.00 0 H
-ATOM 5161 O REX 1 19.671 28.751 35.881 1.00 0.00 0 O
-ATOM 5162 H REX 1 18.901 28.421 36.421 1.00 0.00 0 H
-ATOM 5163 H REX 1 20.521 28.451 36.301 1.00 0.00 0 H
-ATOM 5164 O REX 1 25.341 20.651 33.511 1.00 0.00 0 O
-ATOM 5165 H REX 1 26.241 20.491 33.111 1.00 0.00 0 H
-ATOM 5166 H REX 1 25.421 20.701 34.501 1.00 0.00 0 H
-ATOM 5167 O REX 1 19.371 22.071 18.951 1.00 0.00 0 O
-ATOM 5168 H REX 1 18.451 21.791 18.661 1.00 0.00 0 H
-ATOM 5169 H REX 1 19.681 22.841 18.391 1.00 0.00 0 H
-ATOM 5170 O REX 1 33.021 27.181 32.601 1.00 0.00 0 O
-ATOM 5171 H REX 1 32.451 27.701 31.971 1.00 0.00 0 H
-ATOM 5172 H REX 1 33.981 27.301 32.361 1.00 0.00 0 H
-ATOM 5173 O REX 1 19.341 20.281 21.801 1.00 0.00 0 O
-ATOM 5174 H REX 1 19.171 21.111 21.261 1.00 0.00 0 H
-ATOM 5175 H REX 1 20.241 19.911 21.581 1.00 0.00 0 H
-ATOM 5176 O REX 1 30.451 31.971 19.811 1.00 0.00 0 O
-ATOM 5177 H REX 1 29.461 31.861 19.831 1.00 0.00 0 H
-ATOM 5178 H REX 1 30.791 32.121 20.741 1.00 0.00 0 H
-ATOM 5179 O REX 1 24.751 27.041 32.931 1.00 0.00 0 O
-ATOM 5180 H REX 1 25.311 27.851 32.761 1.00 0.00 0 H
-ATOM 5181 H REX 1 25.341 26.241 32.961 1.00 0.00 0 H
-ATOM 5182 O REX 1 33.551 36.291 28.211 1.00 0.00 0 O
-ATOM 5183 H REX 1 33.881 36.931 27.521 1.00 0.00 0 H
-ATOM 5184 H REX 1 34.211 36.231 28.961 1.00 0.00 0 H
-ATOM 5185 O REX 1 25.781 24.271 35.701 1.00 0.00 0 O
-ATOM 5186 H REX 1 25.971 24.921 36.441 1.00 0.00 0 H
-ATOM 5187 H REX 1 26.381 23.471 35.791 1.00 0.00 0 H
-ATOM 5188 O REX 1 33.121 30.821 34.951 1.00 0.00 0 O
-ATOM 5189 H REX 1 33.031 30.721 35.941 1.00 0.00 0 H
-ATOM 5190 H REX 1 34.081 30.751 34.691 1.00 0.00 0 H
-ATOM 5191 O REX 1 22.521 36.031 34.221 1.00 0.00 0 O
-ATOM 5192 H REX 1 21.611 36.441 34.201 1.00 0.00 0 H
-ATOM 5193 H REX 1 22.451 35.091 34.541 1.00 0.00 0 H
-ATOM 5194 O REX 1 35.361 27.451 31.161 1.00 0.00 0 O
-ATOM 5195 H REX 1 35.091 26.561 30.791 1.00 0.00 0 H
-ATOM 5196 H REX 1 35.371 28.131 30.431 1.00 0.00 0 H
-ATOM 5197 O REX 1 30.871 21.871 23.111 1.00 0.00 0 O
-ATOM 5198 H REX 1 31.521 21.131 23.001 1.00 0.00 0 H
-ATOM 5199 H REX 1 31.071 22.371 23.951 1.00 0.00 0 H
-ATOM 5200 O REX 1 24.561 26.071 25.141 1.00 0.00 0 O
-ATOM 5201 H REX 1 25.061 26.921 24.951 1.00 0.00 0 H
-ATOM 5202 H REX 1 23.681 26.091 24.661 1.00 0.00 0 H
-ATOM 5203 O REX 1 36.391 22.041 35.041 1.00 0.00 0 O
-ATOM 5204 H REX 1 36.221 22.351 34.101 1.00 0.00 0 H
-ATOM 5205 H REX 1 35.551 21.671 35.421 1.00 0.00 0 H
-ATOM 5206 O REX 1 35.921 27.961 33.791 1.00 0.00 0 O
-ATOM 5207 H REX 1 36.301 28.871 33.941 1.00 0.00 0 H
-ATOM 5208 H REX 1 35.841 27.791 32.801 1.00 0.00 0 H
-ATOM 5209 O REX 1 27.211 32.361 18.781 1.00 0.00 0 O
-ATOM 5210 H REX 1 26.751 32.511 19.661 1.00 0.00 0 H
-ATOM 5211 H REX 1 27.651 33.211 18.481 1.00 0.00 0 H
-ATOM 5212 O REX 1 25.231 36.521 28.151 1.00 0.00 0 O
-ATOM 5213 H REX 1 24.771 37.401 28.021 1.00 0.00 0 H
-ATOM 5214 H REX 1 26.221 36.641 28.081 1.00 0.00 0 H
-ATOM 5215 O REX 1 32.701 37.131 35.821 1.00 0.00 0 O
-ATOM 5216 H REX 1 31.741 37.021 35.551 1.00 0.00 0 H
-ATOM 5217 H REX 1 33.261 36.461 35.341 1.00 0.00 0 H
-ATOM 5218 O REX 1 27.211 28.181 27.231 1.00 0.00 0 O
-ATOM 5219 H REX 1 27.751 27.491 27.711 1.00 0.00 0 H
-ATOM 5220 H REX 1 26.891 28.871 27.891 1.00 0.00 0 H
-ATOM 5221 O REX 1 29.451 28.461 19.491 1.00 0.00 0 O
-ATOM 5222 H REX 1 29.221 28.991 18.671 1.00 0.00 0 H
-ATOM 5223 H REX 1 30.261 27.901 19.301 1.00 0.00 0 H
-ATOM 5224 O REX 1 37.231 34.311 27.131 1.00 0.00 0 O
-ATOM 5225 H REX 1 36.521 34.191 26.431 1.00 0.00 0 H
-ATOM 5226 H REX 1 37.241 33.521 27.731 1.00 0.00 0 H
-ATOM 5227 O REX 1 20.831 31.761 37.061 1.00 0.00 0 O
-ATOM 5228 H REX 1 20.181 31.031 36.851 1.00 0.00 0 H
-ATOM 5229 H REX 1 20.871 31.901 38.041 1.00 0.00 0 H
-ATOM 5230 O REX 1 19.411 31.021 25.151 1.00 0.00 0 O
-ATOM 5231 H REX 1 19.401 30.551 26.031 1.00 0.00 0 H
-ATOM 5232 H REX 1 20.231 30.741 24.641 1.00 0.00 0 H
-ATOM 5233 O REX 1 25.341 32.531 34.861 1.00 0.00 0 O
-ATOM 5234 H REX 1 24.561 32.031 35.241 1.00 0.00 0 H
-ATOM 5235 H REX 1 25.311 33.481 35.171 1.00 0.00 0 H
-ATOM 5236 O REX 1 36.861 20.541 30.891 1.00 0.00 0 O
-ATOM 5237 H REX 1 36.821 19.641 31.331 1.00 0.00 0 H
-ATOM 5238 H REX 1 36.891 20.431 29.901 1.00 0.00 0 H
-ATOM 5239 O REX 1 22.901 22.861 23.821 1.00 0.00 0 O
-ATOM 5240 H REX 1 23.201 22.141 23.201 1.00 0.00 0 H
-ATOM 5241 H REX 1 22.511 22.461 24.651 1.00 0.00 0 H
-ATOM 5242 O REX 1 35.671 33.491 29.661 1.00 0.00 0 O
-ATOM 5243 H REX 1 34.741 33.241 29.391 1.00 0.00 0 H
-ATOM 5244 H REX 1 35.931 32.991 30.481 1.00 0.00 0 H
-ATOM 5245 O REX 1 21.791 24.091 31.421 1.00 0.00 0 O
-ATOM 5246 H REX 1 22.171 23.501 32.141 1.00 0.00 0 H
-ATOM 5247 H REX 1 22.191 23.831 30.541 1.00 0.00 0 H
-ATOM 5248 O REX 1 26.741 34.481 25.491 1.00 0.00 0 O
-ATOM 5249 H REX 1 27.061 34.581 24.551 1.00 0.00 0 H
-ATOM 5250 H REX 1 25.951 33.861 25.511 1.00 0.00 0 H
-ATOM 5251 O REX 1 32.861 20.761 29.741 1.00 0.00 0 O
-ATOM 5252 H REX 1 33.381 20.111 30.291 1.00 0.00 0 H
-ATOM 5253 H REX 1 32.371 21.391 30.351 1.00 0.00 0 H
-ATOM 5254 O REX 1 28.631 18.961 30.161 1.00 0.00 0 O
-ATOM 5255 H REX 1 28.001 18.241 29.851 1.00 0.00 0 H
-ATOM 5256 H REX 1 29.561 18.601 30.161 1.00 0.00 0 H
-ATOM 5257 O REX 1 26.321 31.921 21.631 1.00 0.00 0 O
-ATOM 5258 H REX 1 25.861 31.051 21.801 1.00 0.00 0 H
-ATOM 5259 H REX 1 27.231 31.891 22.041 1.00 0.00 0 H
-ATOM 5260 O REX 1 24.801 34.291 31.461 1.00 0.00 0 O
-ATOM 5261 H REX 1 24.751 35.111 32.031 1.00 0.00 0 H
-ATOM 5262 H REX 1 25.691 34.261 31.011 1.00 0.00 0 H
-ATOM 5263 O REX 1 32.141 19.141 20.301 1.00 0.00 0 O
-ATOM 5264 H REX 1 32.491 18.731 19.461 1.00 0.00 0 H
-ATOM 5265 H REX 1 31.241 18.761 20.501 1.00 0.00 0 H
-ATOM 5266 O REX 1 31.621 23.151 25.531 1.00 0.00 0 O
-ATOM 5267 H REX 1 31.031 23.951 25.571 1.00 0.00 0 H
-ATOM 5268 H REX 1 31.771 22.801 26.461 1.00 0.00 0 H
-ATOM 5269 O REX 1 34.551 20.831 27.441 1.00 0.00 0 O
-ATOM 5270 H REX 1 33.711 20.821 27.981 1.00 0.00 0 H
-ATOM 5271 H REX 1 34.571 21.661 26.881 1.00 0.00 0 H
-ATOM 5272 O REX 1 19.011 29.391 21.621 1.00 0.00 0 O
-ATOM 5273 H REX 1 20.001 29.281 21.531 1.00 0.00 0 H
-ATOM 5274 H REX 1 18.611 28.531 21.941 1.00 0.00 0 H
-ATOM 5275 O REX 1 27.371 35.081 21.991 1.00 0.00 0 O
-ATOM 5276 H REX 1 26.601 34.731 21.451 1.00 0.00 0 H
-ATOM 5277 H REX 1 27.051 35.791 22.611 1.00 0.00 0 H
-ATOM 5278 O REX 1 20.921 24.901 38.371 1.00 0.00 0 O
-ATOM 5279 H REX 1 19.991 24.881 38.741 1.00 0.00 0 H
-ATOM 5280 H REX 1 20.931 24.511 37.451 1.00 0.00 0 H
-ATOM 5281 O REX 1 36.171 24.691 39.551 1.00 0.00 0 O
-ATOM 5282 H REX 1 36.051 24.561 38.561 1.00 0.00 0 H
-ATOM 5283 H REX 1 35.871 23.881 0.041 1.00 0.00 0 H
-ATOM 5284 O REX 1 20.931 35.751 2.071 1.00 0.00 0 O
-ATOM 5285 H REX 1 21.271 36.521 2.611 1.00 0.00 0 H
-ATOM 5286 H REX 1 21.371 35.751 1.171 1.00 0.00 0 H
-ATOM 5287 O REX 1 24.681 28.261 38.471 1.00 0.00 0 O
-ATOM 5288 H REX 1 24.751 29.101 37.931 1.00 0.00 0 H
-ATOM 5289 H REX 1 25.141 28.391 39.351 1.00 0.00 0 H
-ATOM 5290 O REX 1 37.041 36.291 0.831 1.00 0.00 0 O
-ATOM 5291 H REX 1 37.581 36.001 1.631 1.00 0.00 0 H
-ATOM 5292 H REX 1 37.341 37.191 0.541 1.00 0.00 0 H
-ATOM 5293 O REX 1 18.891 34.581 38.411 1.00 0.00 0 O
-ATOM 5294 H REX 1 18.701 33.621 38.621 1.00 0.00 0 H
-ATOM 5295 H REX 1 18.561 35.161 39.161 1.00 0.00 0 H
-ATOM 5296 O REX 1 33.871 28.611 39.141 1.00 0.00 0 O
-ATOM 5297 H REX 1 33.241 27.851 39.271 1.00 0.00 0 H
-ATOM 5298 H REX 1 34.351 28.791 0.001 1.00 0.00 0 H
-ATOM 5299 O REX 1 24.601 25.911 39.941 1.00 0.00 0 O
-ATOM 5300 H REX 1 24.841 26.601 39.261 1.00 0.00 0 H
-ATOM 5301 H REX 1 23.821 26.241 0.481 1.00 0.00 0 H
-ATOM 5302 O REX 1 27.271 22.101 39.191 1.00 0.00 0 O
-ATOM 5303 H REX 1 27.861 22.731 38.701 1.00 0.00 0 H
-ATOM 5304 H REX 1 27.461 21.161 38.901 1.00 0.00 0 H
-ATOM 5305 O REX 1 28.701 33.181 2.011 1.00 0.00 0 O
-ATOM 5306 H REX 1 28.241 33.901 1.491 1.00 0.00 0 H
-ATOM 5307 H REX 1 28.661 33.381 2.991 1.00 0.00 0 H
-ATOM 5308 O REX 1 21.831 28.051 39.661 1.00 0.00 0 O
-ATOM 5309 H REX 1 22.651 28.441 39.241 1.00 0.00 0 H
-ATOM 5310 H REX 1 21.561 27.231 39.171 1.00 0.00 0 H
-ATOM 5311 O REX 1 34.941 32.391 38.051 1.00 0.00 0 O
-ATOM 5312 H REX 1 34.621 33.331 37.951 1.00 0.00 0 H
-ATOM 5313 H REX 1 34.181 31.761 37.931 1.00 0.00 0 H
-ATOM 5314 O REX 1 23.261 36.051 0.471 1.00 0.00 0 O
-ATOM 5315 H REX 1 23.591 36.441 1.331 1.00 0.00 0 H
-ATOM 5316 H REX 1 24.021 35.981 39.821 1.00 0.00 0 H
-ATOM 5317 O REX 1 24.761 19.841 38.411 1.00 0.00 0 O
-ATOM 5318 H REX 1 25.741 19.621 38.481 1.00 0.00 0 H
-ATOM 5319 H REX 1 24.451 19.671 37.481 1.00 0.00 0 H
-ATOM 5320 O REX 1 32.961 30.501 37.651 1.00 0.00 0 O
-ATOM 5321 H REX 1 33.281 29.741 38.221 1.00 0.00 0 H
-ATOM 5322 H REX 1 32.041 30.771 37.951 1.00 0.00 0 H
-ATOM 5323 O REX 1 21.591 18.971 38.951 1.00 0.00 0 O
-ATOM 5324 H REX 1 22.081 19.811 38.741 1.00 0.00 0 H
-ATOM 5325 H REX 1 22.211 18.321 39.401 1.00 0.00 0 H
-ATOM 5326 O REX 1 28.941 24.111 37.401 1.00 0.00 0 O
-ATOM 5327 H REX 1 28.531 24.931 37.011 1.00 0.00 0 H
-ATOM 5328 H REX 1 29.581 24.371 38.131 1.00 0.00 0 H
-ATOM 5329 O REX 1 37.191 26.951 1.011 1.00 0.00 0 O
-ATOM 5330 H REX 1 37.611 26.311 1.651 1.00 0.00 0 H
-ATOM 5331 H REX 1 36.811 26.441 0.231 1.00 0.00 0 H
-ATOM 5332 O REX 1 23.501 32.471 38.981 1.00 0.00 0 O
-ATOM 5333 H REX 1 22.631 32.321 39.451 1.00 0.00 0 H
-ATOM 5334 H REX 1 23.331 32.731 38.031 1.00 0.00 0 H
-ATOM 5335 O REX 1 32.521 24.371 38.021 1.00 0.00 0 O
-ATOM 5336 H REX 1 31.981 24.161 38.831 1.00 0.00 0 H
-ATOM 5337 H REX 1 33.431 23.961 38.111 1.00 0.00 0 H
-ATOM 5338 O REX 1 34.021 21.361 38.491 1.00 0.00 0 O
-ATOM 5339 H REX 1 33.411 20.611 38.721 1.00 0.00 0 H
-ATOM 5340 H REX 1 34.241 21.881 39.321 1.00 0.00 0 H
-ATOM 5341 O REX 1 31.651 27.001 37.661 1.00 0.00 0 O
-ATOM 5342 H REX 1 31.991 26.071 37.811 1.00 0.00 0 H
-ATOM 5343 H REX 1 31.831 27.271 36.711 1.00 0.00 0 H
-ATOM 5344 O REX 1 18.701 31.881 39.241 1.00 0.00 0 O
-ATOM 5345 H REX 1 17.771 32.091 38.931 1.00 0.00 0 H
-ATOM 5346 H REX 1 18.801 30.891 39.371 1.00 0.00 0 H
-ATOM 5347 O REX 1 26.771 24.341 0.491 1.00 0.00 0 O
-ATOM 5348 H REX 1 26.841 23.451 0.031 1.00 0.00 0 H
-ATOM 5349 H REX 1 25.831 24.681 0.411 1.00 0.00 0 H
-ATOM 5350 O REX 1 23.351 23.621 39.151 1.00 0.00 0 O
-ATOM 5351 H REX 1 23.961 24.421 39.191 1.00 0.00 0 H
-ATOM 5352 H REX 1 22.401 23.931 39.221 1.00 0.00 0 H
-ATOM 5353 O REX 1 27.651 19.481 38.571 1.00 0.00 0 O
-ATOM 5354 H REX 1 28.161 19.491 37.711 1.00 0.00 0 H
-ATOM 5355 H REX 1 28.211 19.061 39.281 1.00 0.00 0 H
-ATOM 5356 O REX 1 35.881 19.971 2.471 1.00 0.00 0 O
-ATOM 5357 H REX 1 36.611 19.801 1.801 1.00 0.00 0 H
-ATOM 5358 H REX 1 35.571 19.101 2.851 1.00 0.00 0 H
-ATOM 5359 O REX 1 25.341 34.781 38.781 1.00 0.00 0 O
-ATOM 5360 H REX 1 25.431 34.881 37.791 1.00 0.00 0 H
-ATOM 5361 H REX 1 24.941 33.891 38.991 1.00 0.00 0 H
-ATOM 5362 O REX 1 30.561 34.741 37.551 1.00 0.00 0 O
-ATOM 5363 H REX 1 30.621 33.811 37.921 1.00 0.00 0 H
-ATOM 5364 H REX 1 29.971 34.741 36.751 1.00 0.00 0 H
-ATOM 5365 O REX 1 33.661 34.691 37.681 1.00 0.00 0 O
-ATOM 5366 H REX 1 32.741 35.061 37.751 1.00 0.00 0 H
-ATOM 5367 H REX 1 34.041 34.891 36.781 1.00 0.00 0 H
-ATOM 5368 O REX 1 21.171 32.101 0.141 1.00 0.00 0 O
-ATOM 5369 H REX 1 20.211 32.111 39.871 1.00 0.00 0 H
-ATOM 5370 H REX 1 21.291 32.631 0.981 1.00 0.00 0 H
-ATOM 5371 O REX 1 19.371 22.071 37.571 1.00 0.00 0 O
-ATOM 5372 H REX 1 18.451 21.791 37.281 1.00 0.00 0 H
-ATOM 5373 H REX 1 19.681 22.841 37.011 1.00 0.00 0 H
-ATOM 5374 O REX 1 30.451 31.971 38.431 1.00 0.00 0 O
-ATOM 5375 H REX 1 29.461 31.861 38.451 1.00 0.00 0 H
-ATOM 5376 H REX 1 30.791 32.121 39.361 1.00 0.00 0 H
-ATOM 5377 O REX 1 30.871 21.871 1.731 1.00 0.00 0 O
-ATOM 5378 H REX 1 31.521 21.131 1.621 1.00 0.00 0 H
-ATOM 5379 H REX 1 31.071 22.371 2.571 1.00 0.00 0 H
-ATOM 5380 O REX 1 27.211 32.361 37.401 1.00 0.00 0 O
-ATOM 5381 H REX 1 26.751 32.511 38.281 1.00 0.00 0 H
-ATOM 5382 H REX 1 27.651 33.211 37.101 1.00 0.00 0 H
-ATOM 5383 O REX 1 29.451 28.461 38.111 1.00 0.00 0 O
-ATOM 5384 H REX 1 29.221 28.991 37.291 1.00 0.00 0 H
-ATOM 5385 H REX 1 30.261 27.901 37.921 1.00 0.00 0 H
-ATOM 5386 O REX 1 32.141 19.141 38.921 1.00 0.00 0 O
-ATOM 5387 H REX 1 32.491 18.731 38.081 1.00 0.00 0 H
-ATOM 5388 H REX 1 31.241 18.761 39.121 1.00 0.00 0 H
-ATOM 5389 O REX 1 19.011 29.391 0.241 1.00 0.00 0 O
-ATOM 5390 H REX 1 20.001 29.281 0.151 1.00 0.00 0 H
-ATOM 5391 H REX 1 18.611 28.531 0.561 1.00 0.00 0 H
-ATOM 5392 O REX 1 27.371 35.081 0.611 1.00 0.00 0 O
-ATOM 5393 H REX 1 26.601 34.731 0.071 1.00 0.00 0 H
-ATOM 5394 H REX 1 27.051 35.791 1.231 1.00 0.00 0 H
-ATOM 5395 O REX 1 20.871 39.991 9.961 1.00 0.00 0 O
-ATOM 5396 H REX 1 21.221 39.821 10.881 1.00 0.00 0 H
-ATOM 5397 H REX 1 19.991 39.541 9.841 1.00 0.00 0 H
-ATOM 5398 O REX 1 18.811 0.921 6.470 1.00 0.00 0 O
-ATOM 5399 H REX 1 17.991 1.351 6.860 1.00 0.00 0 H
-ATOM 5400 H REX 1 18.531 0.191 5.840 1.00 0.00 0 H
-ATOM 5401 O REX 1 23.001 1.161 14.991 1.00 0.00 0 O
-ATOM 5402 H REX 1 23.821 0.601 15.081 1.00 0.00 0 H
-ATOM 5403 H REX 1 22.191 0.581 15.031 1.00 0.00 0 H
-ATOM 5404 O REX 1 34.561 38.381 14.801 1.00 0.00 0 O
-ATOM 5405 H REX 1 34.381 39.051 14.081 1.00 0.00 0 H
-ATOM 5406 H REX 1 34.531 38.841 15.691 1.00 0.00 0 H
-ATOM 5407 O REX 1 26.711 37.281 5.020 1.00 0.00 0 O
-ATOM 5408 H REX 1 27.111 38.191 4.930 1.00 0.00 0 H
-ATOM 5409 H REX 1 25.711 37.361 5.080 1.00 0.00 0 H
-ATOM 5410 O REX 1 31.431 0.691 9.441 1.00 0.00 0 O
-ATOM 5411 H REX 1 30.571 0.191 9.311 1.00 0.00 0 H
-ATOM 5412 H REX 1 32.051 0.151 10.001 1.00 0.00 0 H
-ATOM 5413 O REX 1 24.121 39.201 8.850 1.00 0.00 0 O
-ATOM 5414 H REX 1 24.071 39.151 9.850 1.00 0.00 0 H
-ATOM 5415 H REX 1 24.141 0.161 8.560 1.00 0.00 0 H
-ATOM 5416 O REX 1 20.641 0.091 14.981 1.00 0.00 0 O
-ATOM 5417 H REX 1 19.841 0.691 14.851 1.00 0.00 0 H
-ATOM 5418 H REX 1 20.541 39.601 15.841 1.00 0.00 0 H
-ATOM 5419 O REX 1 32.621 38.311 4.260 1.00 0.00 0 O
-ATOM 5420 H REX 1 32.381 37.941 3.360 1.00 0.00 0 H
-ATOM 5421 H REX 1 33.611 38.471 4.300 1.00 0.00 0 H
-ATOM 5422 O REX 1 34.091 39.461 17.291 1.00 0.00 0 O
-ATOM 5423 H REX 1 34.041 39.831 18.211 1.00 0.00 0 H
-ATOM 5424 H REX 1 33.371 38.771 17.171 1.00 0.00 0 H
-ATOM 5425 O REX 1 24.761 38.461 1.170 1.00 0.00 0 O
-ATOM 5426 H REX 1 25.741 38.241 1.240 1.00 0.00 0 H
-ATOM 5427 H REX 1 24.451 38.291 0.240 1.00 0.00 0 H
-ATOM 5428 O REX 1 26.431 39.881 17.491 1.00 0.00 0 O
-ATOM 5429 H REX 1 27.101 39.271 17.921 1.00 0.00 0 H
-ATOM 5430 H REX 1 25.701 0.071 18.141 1.00 0.00 0 H
-ATOM 5431 O REX 1 24.011 37.881 5.120 1.00 0.00 0 O
-ATOM 5432 H REX 1 23.201 37.891 5.700 1.00 0.00 0 H
-ATOM 5433 H REX 1 24.041 38.711 4.570 1.00 0.00 0 H
-ATOM 5434 O REX 1 24.231 39.461 11.471 1.00 0.00 0 O
-ATOM 5435 H REX 1 24.611 38.621 11.841 1.00 0.00 0 H
-ATOM 5436 H REX 1 23.351 39.651 11.911 1.00 0.00 0 H
-ATOM 5437 O REX 1 28.791 37.631 7.530 1.00 0.00 0 O
-ATOM 5438 H REX 1 28.071 37.681 6.840 1.00 0.00 0 H
-ATOM 5439 H REX 1 28.551 36.941 8.220 1.00 0.00 0 H
-ATOM 5440 O REX 1 27.771 38.131 14.021 1.00 0.00 0 O
-ATOM 5441 H REX 1 28.021 37.931 13.071 1.00 0.00 0 H
-ATOM 5442 H REX 1 28.491 38.691 14.441 1.00 0.00 0 H
-ATOM 5443 O REX 1 31.361 1.101 12.621 1.00 0.00 0 O
-ATOM 5444 H REX 1 31.571 1.841 13.261 1.00 0.00 0 H
-ATOM 5445 H REX 1 30.471 1.271 12.191 1.00 0.00 0 H
-ATOM 5446 O REX 1 28.751 38.291 17.701 1.00 0.00 0 O
-ATOM 5447 H REX 1 28.811 39.141 17.181 1.00 0.00 0 H
-ATOM 5448 H REX 1 29.071 37.531 17.131 1.00 0.00 0 H
-ATOM 5449 O REX 1 23.661 37.741 17.401 1.00 0.00 0 O
-ATOM 5450 H REX 1 23.241 37.171 16.701 1.00 0.00 0 H
-ATOM 5451 H REX 1 23.001 38.431 17.721 1.00 0.00 0 H
-ATOM 5452 O REX 1 21.691 39.371 12.311 1.00 0.00 0 O
-ATOM 5453 H REX 1 21.461 39.741 13.211 1.00 0.00 0 H
-ATOM 5454 H REX 1 21.391 38.421 12.251 1.00 0.00 0 H
-ATOM 5455 O REX 1 21.691 37.871 6.180 1.00 0.00 0 O
-ATOM 5456 H REX 1 21.581 38.811 6.510 1.00 0.00 0 H
-ATOM 5457 H REX 1 21.641 37.241 6.950 1.00 0.00 0 H
-ATOM 5458 O REX 1 30.221 39.311 14.771 1.00 0.00 0 O
-ATOM 5459 H REX 1 30.221 39.951 15.541 1.00 0.00 0 H
-ATOM 5460 H REX 1 30.501 39.791 13.941 1.00 0.00 0 H
-ATOM 5461 O REX 1 27.651 38.101 1.330 1.00 0.00 0 O
-ATOM 5462 H REX 1 28.161 38.111 0.470 1.00 0.00 0 H
-ATOM 5463 H REX 1 28.211 37.681 2.040 1.00 0.00 0 H
-ATOM 5464 O REX 1 35.881 38.591 5.230 1.00 0.00 0 O
-ATOM 5465 H REX 1 36.611 38.421 4.560 1.00 0.00 0 H
-ATOM 5466 H REX 1 35.571 37.721 5.610 1.00 0.00 0 H
-ATOM 5467 O REX 1 37.031 38.991 9.631 1.00 0.00 0 O
-ATOM 5468 H REX 1 37.421 38.141 9.271 1.00 0.00 0 H
-ATOM 5469 H REX 1 36.051 39.011 9.441 1.00 0.00 0 H
-ATOM 5470 O REX 1 25.341 39.271 14.891 1.00 0.00 0 O
-ATOM 5471 H REX 1 26.241 39.111 14.491 1.00 0.00 0 H
-ATOM 5472 H REX 1 25.421 39.321 15.881 1.00 0.00 0 H
-ATOM 5473 O REX 1 19.371 0.691 0.330 1.00 0.00 0 O
-ATOM 5474 H REX 1 18.451 0.411 0.040 1.00 0.00 0 H
-ATOM 5475 H REX 1 19.681 1.461 39.770 1.00 0.00 0 H
-ATOM 5476 O REX 1 19.341 38.901 3.180 1.00 0.00 0 O
-ATOM 5477 H REX 1 19.171 39.731 2.640 1.00 0.00 0 H
-ATOM 5478 H REX 1 20.241 38.531 2.960 1.00 0.00 0 H
-ATOM 5479 O REX 1 36.391 0.661 16.421 1.00 0.00 0 O
-ATOM 5480 H REX 1 36.221 0.971 15.481 1.00 0.00 0 H
-ATOM 5481 H REX 1 35.551 0.291 16.801 1.00 0.00 0 H
-ATOM 5482 O REX 1 36.861 39.161 12.271 1.00 0.00 0 O
-ATOM 5483 H REX 1 36.821 38.261 12.711 1.00 0.00 0 H
-ATOM 5484 H REX 1 36.891 39.051 11.281 1.00 0.00 0 H
-ATOM 5485 O REX 1 32.861 39.381 11.121 1.00 0.00 0 O
-ATOM 5486 H REX 1 33.381 38.731 11.671 1.00 0.00 0 H
-ATOM 5487 H REX 1 32.371 0.011 11.731 1.00 0.00 0 H
-ATOM 5488 O REX 1 28.631 37.581 11.541 1.00 0.00 0 O
-ATOM 5489 H REX 1 28.001 36.861 11.231 1.00 0.00 0 H
-ATOM 5490 H REX 1 29.561 37.221 11.541 1.00 0.00 0 H
-ATOM 5491 O REX 1 32.141 37.761 1.680 1.00 0.00 0 O
-ATOM 5492 H REX 1 32.491 37.351 0.840 1.00 0.00 0 H
-ATOM 5493 H REX 1 31.241 37.381 1.880 1.00 0.00 0 H
-ATOM 5494 O REX 1 31.621 1.771 6.910 1.00 0.00 0 O
-ATOM 5495 H REX 1 31.031 2.571 6.950 1.00 0.00 0 H
-ATOM 5496 H REX 1 31.771 1.421 7.840 1.00 0.00 0 H
-ATOM 5497 O REX 1 34.551 39.451 8.820 1.00 0.00 0 O
-ATOM 5498 H REX 1 33.711 39.441 9.360 1.00 0.00 0 H
-ATOM 5499 H REX 1 34.571 0.281 8.260 1.00 0.00 0 H
-ATOM 5500 O REX 1 20.871 39.991 28.581 1.00 0.00 0 O
-ATOM 5501 H REX 1 21.221 39.821 29.501 1.00 0.00 0 H
-ATOM 5502 H REX 1 19.991 39.541 28.461 1.00 0.00 0 H
-ATOM 5503 O REX 1 18.811 0.921 25.091 1.00 0.00 0 O
-ATOM 5504 H REX 1 17.991 1.351 25.481 1.00 0.00 0 H
-ATOM 5505 H REX 1 18.531 0.191 24.461 1.00 0.00 0 H
-ATOM 5506 O REX 1 23.001 1.161 33.611 1.00 0.00 0 O
-ATOM 5507 H REX 1 23.821 0.601 33.701 1.00 0.00 0 H
-ATOM 5508 H REX 1 22.191 0.581 33.651 1.00 0.00 0 H
-ATOM 5509 O REX 1 34.561 38.381 33.421 1.00 0.00 0 O
-ATOM 5510 H REX 1 34.381 39.051 32.701 1.00 0.00 0 H
-ATOM 5511 H REX 1 34.531 38.841 34.311 1.00 0.00 0 H
-ATOM 5512 O REX 1 26.711 37.281 23.641 1.00 0.00 0 O
-ATOM 5513 H REX 1 27.111 38.191 23.551 1.00 0.00 0 H
-ATOM 5514 H REX 1 25.711 37.361 23.701 1.00 0.00 0 H
-ATOM 5515 O REX 1 31.431 0.691 28.061 1.00 0.00 0 O
-ATOM 5516 H REX 1 30.571 0.191 27.931 1.00 0.00 0 H
-ATOM 5517 H REX 1 32.051 0.151 28.621 1.00 0.00 0 H
-ATOM 5518 O REX 1 24.121 39.201 27.471 1.00 0.00 0 O
-ATOM 5519 H REX 1 24.071 39.151 28.471 1.00 0.00 0 H
-ATOM 5520 H REX 1 24.141 0.161 27.181 1.00 0.00 0 H
-ATOM 5521 O REX 1 20.641 0.091 33.601 1.00 0.00 0 O
-ATOM 5522 H REX 1 19.841 0.691 33.471 1.00 0.00 0 H
-ATOM 5523 H REX 1 20.541 39.601 34.461 1.00 0.00 0 H
-ATOM 5524 O REX 1 32.621 38.311 22.881 1.00 0.00 0 O
-ATOM 5525 H REX 1 32.381 37.941 21.981 1.00 0.00 0 H
-ATOM 5526 H REX 1 33.611 38.471 22.921 1.00 0.00 0 H
-ATOM 5527 O REX 1 34.091 39.461 35.911 1.00 0.00 0 O
-ATOM 5528 H REX 1 34.041 39.831 36.831 1.00 0.00 0 H
-ATOM 5529 H REX 1 33.371 38.771 35.791 1.00 0.00 0 H
-ATOM 5530 O REX 1 24.761 38.461 19.791 1.00 0.00 0 O
-ATOM 5531 H REX 1 25.741 38.241 19.861 1.00 0.00 0 H
-ATOM 5532 H REX 1 24.451 38.291 18.861 1.00 0.00 0 H
-ATOM 5533 O REX 1 26.431 39.881 36.111 1.00 0.00 0 O
-ATOM 5534 H REX 1 27.101 39.271 36.541 1.00 0.00 0 H
-ATOM 5535 H REX 1 25.701 0.071 36.761 1.00 0.00 0 H
-ATOM 5536 O REX 1 24.011 37.881 23.741 1.00 0.00 0 O
-ATOM 5537 H REX 1 23.201 37.891 24.321 1.00 0.00 0 H
-ATOM 5538 H REX 1 24.041 38.711 23.191 1.00 0.00 0 H
-ATOM 5539 O REX 1 21.591 37.591 20.331 1.00 0.00 0 O
-ATOM 5540 H REX 1 22.081 38.431 20.121 1.00 0.00 0 H
-ATOM 5541 H REX 1 22.211 36.941 20.781 1.00 0.00 0 H
-ATOM 5542 O REX 1 24.231 39.461 30.091 1.00 0.00 0 O
-ATOM 5543 H REX 1 24.611 38.621 30.461 1.00 0.00 0 H
-ATOM 5544 H REX 1 23.351 39.651 30.531 1.00 0.00 0 H
-ATOM 5545 O REX 1 28.791 37.631 26.151 1.00 0.00 0 O
-ATOM 5546 H REX 1 28.071 37.681 25.461 1.00 0.00 0 H
-ATOM 5547 H REX 1 28.551 36.941 26.841 1.00 0.00 0 H
-ATOM 5548 O REX 1 27.771 38.131 32.641 1.00 0.00 0 O
-ATOM 5549 H REX 1 28.021 37.931 31.691 1.00 0.00 0 H
-ATOM 5550 H REX 1 28.491 38.691 33.061 1.00 0.00 0 H
-ATOM 5551 O REX 1 31.361 1.101 31.241 1.00 0.00 0 O
-ATOM 5552 H REX 1 31.571 1.841 31.881 1.00 0.00 0 H
-ATOM 5553 H REX 1 30.471 1.271 30.811 1.00 0.00 0 H
-ATOM 5554 O REX 1 28.751 38.291 36.321 1.00 0.00 0 O
-ATOM 5555 H REX 1 28.811 39.141 35.801 1.00 0.00 0 H
-ATOM 5556 H REX 1 29.071 37.531 35.751 1.00 0.00 0 H
-ATOM 5557 O REX 1 23.661 37.741 36.021 1.00 0.00 0 O
-ATOM 5558 H REX 1 23.241 37.171 35.321 1.00 0.00 0 H
-ATOM 5559 H REX 1 23.001 38.431 36.341 1.00 0.00 0 H
-ATOM 5560 O REX 1 21.691 39.371 30.931 1.00 0.00 0 O
-ATOM 5561 H REX 1 21.461 39.741 31.831 1.00 0.00 0 H
-ATOM 5562 H REX 1 21.391 38.421 30.871 1.00 0.00 0 H
-ATOM 5563 O REX 1 21.691 37.871 24.801 1.00 0.00 0 O
-ATOM 5564 H REX 1 21.581 38.811 25.131 1.00 0.00 0 H
-ATOM 5565 H REX 1 21.641 37.241 25.571 1.00 0.00 0 H
-ATOM 5566 O REX 1 30.221 39.311 33.391 1.00 0.00 0 O
-ATOM 5567 H REX 1 30.221 39.951 34.161 1.00 0.00 0 H
-ATOM 5568 H REX 1 30.501 39.791 32.561 1.00 0.00 0 H
-ATOM 5569 O REX 1 27.651 38.101 19.951 1.00 0.00 0 O
-ATOM 5570 H REX 1 28.161 38.111 19.091 1.00 0.00 0 H
-ATOM 5571 H REX 1 28.211 37.681 20.661 1.00 0.00 0 H
-ATOM 5572 O REX 1 35.881 38.591 23.851 1.00 0.00 0 O
-ATOM 5573 H REX 1 36.611 38.421 23.181 1.00 0.00 0 H
-ATOM 5574 H REX 1 35.571 37.721 24.231 1.00 0.00 0 H
-ATOM 5575 O REX 1 37.031 38.991 28.251 1.00 0.00 0 O
-ATOM 5576 H REX 1 37.421 38.141 27.891 1.00 0.00 0 H
-ATOM 5577 H REX 1 36.051 39.011 28.061 1.00 0.00 0 H
-ATOM 5578 O REX 1 25.341 39.271 33.511 1.00 0.00 0 O
-ATOM 5579 H REX 1 26.241 39.111 33.111 1.00 0.00 0 H
-ATOM 5580 H REX 1 25.421 39.321 34.501 1.00 0.00 0 H
-ATOM 5581 O REX 1 19.371 0.691 18.951 1.00 0.00 0 O
-ATOM 5582 H REX 1 18.451 0.411 18.661 1.00 0.00 0 H
-ATOM 5583 H REX 1 19.681 1.461 18.391 1.00 0.00 0 H
-ATOM 5584 O REX 1 19.341 38.901 21.801 1.00 0.00 0 O
-ATOM 5585 H REX 1 19.171 39.731 21.261 1.00 0.00 0 H
-ATOM 5586 H REX 1 20.241 38.531 21.581 1.00 0.00 0 H
-ATOM 5587 O REX 1 36.391 0.661 35.041 1.00 0.00 0 O
-ATOM 5588 H REX 1 36.221 0.971 34.101 1.00 0.00 0 H
-ATOM 5589 H REX 1 35.551 0.291 35.421 1.00 0.00 0 H
-ATOM 5590 O REX 1 36.861 39.161 30.891 1.00 0.00 0 O
-ATOM 5591 H REX 1 36.821 38.261 31.331 1.00 0.00 0 H
-ATOM 5592 H REX 1 36.891 39.051 29.901 1.00 0.00 0 H
-ATOM 5593 O REX 1 32.861 39.381 29.741 1.00 0.00 0 O
-ATOM 5594 H REX 1 33.381 38.731 30.291 1.00 0.00 0 H
-ATOM 5595 H REX 1 32.371 0.011 30.351 1.00 0.00 0 H
-ATOM 5596 O REX 1 28.631 37.581 30.161 1.00 0.00 0 O
-ATOM 5597 H REX 1 28.001 36.861 29.851 1.00 0.00 0 H
-ATOM 5598 H REX 1 29.561 37.221 30.161 1.00 0.00 0 H
-ATOM 5599 O REX 1 32.141 37.761 20.301 1.00 0.00 0 O
-ATOM 5600 H REX 1 32.491 37.351 19.461 1.00 0.00 0 H
-ATOM 5601 H REX 1 31.241 37.381 20.501 1.00 0.00 0 H
-ATOM 5602 O REX 1 31.621 1.771 25.531 1.00 0.00 0 O
-ATOM 5603 H REX 1 31.031 2.571 25.571 1.00 0.00 0 H
-ATOM 5604 H REX 1 31.771 1.421 26.461 1.00 0.00 0 H
-ATOM 5605 O REX 1 34.551 39.451 27.441 1.00 0.00 0 O
-ATOM 5606 H REX 1 33.711 39.441 27.981 1.00 0.00 0 H
-ATOM 5607 H REX 1 34.571 0.281 26.881 1.00 0.00 0 H
-ATOM 5608 O REX 1 24.761 38.461 38.411 1.00 0.00 0 O
-ATOM 5609 H REX 1 25.741 38.241 38.481 1.00 0.00 0 H
-ATOM 5610 H REX 1 24.451 38.291 37.481 1.00 0.00 0 H
-ATOM 5611 O REX 1 21.591 37.591 38.951 1.00 0.00 0 O
-ATOM 5612 H REX 1 22.081 38.431 38.741 1.00 0.00 0 H
-ATOM 5613 H REX 1 22.211 36.941 39.401 1.00 0.00 0 H
-ATOM 5614 O REX 1 27.651 38.101 38.571 1.00 0.00 0 O
-ATOM 5615 H REX 1 28.161 38.111 37.711 1.00 0.00 0 H
-ATOM 5616 H REX 1 28.211 37.681 39.281 1.00 0.00 0 H
-ATOM 5617 O REX 1 35.881 38.591 2.471 1.00 0.00 0 O
-ATOM 5618 H REX 1 36.611 38.421 1.801 1.00 0.00 0 H
-ATOM 5619 H REX 1 35.571 37.721 2.851 1.00 0.00 0 H
-ATOM 5620 O REX 1 19.371 0.691 37.571 1.00 0.00 0 O
-ATOM 5621 H REX 1 18.451 0.411 37.281 1.00 0.00 0 H
-ATOM 5622 H REX 1 19.681 1.461 37.011 1.00 0.00 0 H
-ATOM 5623 O REX 1 32.141 37.761 38.921 1.00 0.00 0 O
-ATOM 5624 H REX 1 32.491 37.351 38.081 1.00 0.00 0 H
-ATOM 5625 H REX 1 31.241 37.381 39.121 1.00 0.00 0 H
-ATOM 5626 O REX 1 39.541 6.280 1.130 1.00 0.00 0 O
-ATOM 5627 H REX 1 38.611 6.260 1.500 1.00 0.00 0 H
-ATOM 5628 H REX 1 39.551 5.890 0.210 1.00 0.00 0 H
-ATOM 5629 O REX 1 39.491 2.750 9.961 1.00 0.00 0 O
-ATOM 5630 H REX 1 39.841 2.580 10.881 1.00 0.00 0 H
-ATOM 5631 H REX 1 38.611 2.300 9.841 1.00 0.00 0 H
-ATOM 5632 O REX 1 37.431 3.680 6.470 1.00 0.00 0 O
-ATOM 5633 H REX 1 36.611 4.110 6.860 1.00 0.00 0 H
-ATOM 5634 H REX 1 37.151 2.950 5.840 1.00 0.00 0 H
-ATOM 5635 O REX 1 2.931 12.751 11.651 1.00 0.00 0 O
-ATOM 5636 H REX 1 2.001 12.681 11.281 1.00 0.00 0 H
-ATOM 5637 H REX 1 3.041 13.641 12.091 1.00 0.00 0 H
-ATOM 5638 O REX 1 0.591 14.351 10.611 1.00 0.00 0 O
-ATOM 5639 H REX 1 39.811 14.041 10.081 1.00 0.00 0 H
-ATOM 5640 H REX 1 1.171 14.931 10.041 1.00 0.00 0 H
-ATOM 5641 O REX 1 1.621 3.920 14.991 1.00 0.00 0 O
-ATOM 5642 H REX 1 2.441 3.360 15.081 1.00 0.00 0 H
-ATOM 5643 H REX 1 0.811 3.340 15.031 1.00 0.00 0 H
-ATOM 5644 O REX 1 39.551 17.131 4.830 1.00 0.00 0 O
-ATOM 5645 H REX 1 39.891 17.901 5.370 1.00 0.00 0 H
-ATOM 5646 H REX 1 39.991 17.131 3.930 1.00 0.00 0 H
-ATOM 5647 O REX 1 39.541 14.341 5.380 1.00 0.00 0 O
-ATOM 5648 H REX 1 39.281 15.301 5.380 1.00 0.00 0 H
-ATOM 5649 H REX 1 38.831 13.801 5.830 1.00 0.00 0 H
-ATOM 5650 O REX 1 39.641 10.911 8.860 1.00 0.00 0 O
-ATOM 5651 H REX 1 39.781 10.071 9.380 1.00 0.00 0 H
-ATOM 5652 H REX 1 39.091 11.551 9.410 1.00 0.00 0 H
-ATOM 5653 O REX 1 38.461 6.430 5.630 1.00 0.00 0 O
-ATOM 5654 H REX 1 38.011 5.550 5.800 1.00 0.00 0 H
-ATOM 5655 H REX 1 38.451 6.970 6.470 1.00 0.00 0 H
-ATOM 5656 O REX 1 38.371 7.370 15.971 1.00 0.00 0 O
-ATOM 5657 H REX 1 39.251 7.240 16.421 1.00 0.00 0 H
-ATOM 5658 H REX 1 38.241 8.340 15.751 1.00 0.00 0 H
-ATOM 5659 O REX 1 39.211 9.761 12.641 1.00 0.00 0 O
-ATOM 5660 H REX 1 0.101 9.311 12.501 1.00 0.00 0 H
-ATOM 5661 H REX 1 38.481 9.111 12.451 1.00 0.00 0 H
-ATOM 5662 O REX 1 38.001 8.110 7.890 1.00 0.00 0 O
-ATOM 5663 H REX 1 38.991 7.990 7.980 1.00 0.00 0 H
-ATOM 5664 H REX 1 37.761 9.060 8.100 1.00 0.00 0 H
-ATOM 5665 O REX 1 38.541 18.211 15.711 1.00 0.00 0 O
-ATOM 5666 H REX 1 38.441 18.061 16.701 1.00 0.00 0 H
-ATOM 5667 H REX 1 37.681 18.571 15.351 1.00 0.00 0 H
-ATOM 5668 O REX 1 2.741 1.960 8.850 1.00 0.00 0 O
-ATOM 5669 H REX 1 2.691 1.910 9.850 1.00 0.00 0 H
-ATOM 5670 H REX 1 2.761 2.920 8.560 1.00 0.00 0 H
-ATOM 5671 O REX 1 0.751 18.011 8.530 1.00 0.00 0 O
-ATOM 5672 H REX 1 1.251 17.151 8.590 1.00 0.00 0 H
-ATOM 5673 H REX 1 1.401 18.781 8.500 1.00 0.00 0 H
-ATOM 5674 O REX 1 0.451 9.431 2.420 1.00 0.00 0 O
-ATOM 5675 H REX 1 1.271 9.821 2.000 1.00 0.00 0 H
-ATOM 5676 H REX 1 0.181 8.611 1.930 1.00 0.00 0 H
-ATOM 5677 O REX 1 1.851 12.661 17.271 1.00 0.00 0 O
-ATOM 5678 H REX 1 1.351 12.671 16.411 1.00 0.00 0 H
-ATOM 5679 H REX 1 1.221 12.481 18.031 1.00 0.00 0 H
-ATOM 5680 O REX 1 39.261 2.850 14.981 1.00 0.00 0 O
-ATOM 5681 H REX 1 38.461 3.450 14.851 1.00 0.00 0 H
-ATOM 5682 H REX 1 39.161 2.360 15.841 1.00 0.00 0 H
-ATOM 5683 O REX 1 1.881 17.431 3.230 1.00 0.00 0 O
-ATOM 5684 H REX 1 2.211 17.821 4.090 1.00 0.00 0 H
-ATOM 5685 H REX 1 2.641 17.361 2.580 1.00 0.00 0 H
-ATOM 5686 O REX 1 39.731 17.851 12.411 1.00 0.00 0 O
-ATOM 5687 H REX 1 0.301 17.201 12.911 1.00 0.00 0 H
-ATOM 5688 H REX 1 39.571 17.521 11.481 1.00 0.00 0 H
-ATOM 5689 O REX 1 1.061 7.000 4.800 1.00 0.00 0 O
-ATOM 5690 H REX 1 1.511 6.100 4.770 1.00 0.00 0 H
-ATOM 5691 H REX 1 0.121 6.890 5.130 1.00 0.00 0 H
-ATOM 5692 O REX 1 2.631 0.640 5.120 1.00 0.00 0 O
-ATOM 5693 H REX 1 1.821 0.650 5.700 1.00 0.00 0 H
-ATOM 5694 H REX 1 2.661 1.470 4.570 1.00 0.00 0 H
-ATOM 5695 O REX 1 1.831 11.521 7.410 1.00 0.00 0 O
-ATOM 5696 H REX 1 1.121 11.251 8.060 1.00 0.00 0 H
-ATOM 5697 H REX 1 1.571 11.241 6.480 1.00 0.00 0 H
-ATOM 5698 O REX 1 38.021 5.560 13.861 1.00 0.00 0 O
-ATOM 5699 H REX 1 38.941 5.550 13.451 1.00 0.00 0 H
-ATOM 5700 H REX 1 37.961 6.300 14.531 1.00 0.00 0 H
-ATOM 5701 O REX 1 2.121 13.851 1.740 1.00 0.00 0 O
-ATOM 5702 H REX 1 1.251 13.701 2.210 1.00 0.00 0 H
-ATOM 5703 H REX 1 1.951 14.111 0.790 1.00 0.00 0 H
-ATOM 5704 O REX 1 2.511 2.560 3.280 1.00 0.00 0 O
-ATOM 5705 H REX 1 2.781 1.970 2.530 1.00 0.00 0 H
-ATOM 5706 H REX 1 2.511 3.510 2.970 1.00 0.00 0 H
-ATOM 5707 O REX 1 1.341 8.130 12.511 1.00 0.00 0 O
-ATOM 5708 H REX 1 2.201 8.250 13.011 1.00 0.00 0 H
-ATOM 5709 H REX 1 0.921 7.260 12.781 1.00 0.00 0 H
-ATOM 5710 O REX 1 37.881 15.641 13.311 1.00 0.00 0 O
-ATOM 5711 H REX 1 37.421 16.461 12.971 1.00 0.00 0 H
-ATOM 5712 H REX 1 38.861 15.831 13.401 1.00 0.00 0 H
-ATOM 5713 O REX 1 0.911 11.001 5.010 1.00 0.00 0 O
-ATOM 5714 H REX 1 0.841 11.831 4.450 1.00 0.00 0 H
-ATOM 5715 H REX 1 0.951 10.201 4.410 1.00 0.00 0 H
-ATOM 5716 O REX 1 0.781 15.101 13.291 1.00 0.00 0 O
-ATOM 5717 H REX 1 0.571 14.661 12.421 1.00 0.00 0 H
-ATOM 5718 H REX 1 1.751 15.361 13.321 1.00 0.00 0 H
-ATOM 5719 O REX 1 1.261 7.510 15.981 1.00 0.00 0 O
-ATOM 5720 H REX 1 1.941 8.060 15.511 1.00 0.00 0 H
-ATOM 5721 H REX 1 1.661 6.630 16.251 1.00 0.00 0 H
-ATOM 5722 O REX 1 2.281 0.500 17.401 1.00 0.00 0 O
-ATOM 5723 H REX 1 1.861 39.930 16.701 1.00 0.00 0 H
-ATOM 5724 H REX 1 1.621 1.190 17.721 1.00 0.00 0 H
-ATOM 5725 O REX 1 0.311 2.130 12.311 1.00 0.00 0 O
-ATOM 5726 H REX 1 0.081 2.500 13.211 1.00 0.00 0 H
-ATOM 5727 H REX 1 0.011 1.180 12.251 1.00 0.00 0 H
-ATOM 5728 O REX 1 37.611 13.101 12.821 1.00 0.00 0 O
-ATOM 5729 H REX 1 38.141 12.611 13.501 1.00 0.00 0 H
-ATOM 5730 H REX 1 37.831 14.081 12.871 1.00 0.00 0 H
-ATOM 5731 O REX 1 0.741 8.980 18.041 1.00 0.00 0 O
-ATOM 5732 H REX 1 1.501 9.420 18.521 1.00 0.00 0 H
-ATOM 5733 H REX 1 1.091 8.510 17.221 1.00 0.00 0 H
-ATOM 5734 O REX 1 0.431 8.100 9.491 1.00 0.00 0 O
-ATOM 5735 H REX 1 1.361 8.460 9.541 1.00 0.00 0 H
-ATOM 5736 H REX 1 0.371 7.250 10.011 1.00 0.00 0 H
-ATOM 5737 O REX 1 0.631 5.090 10.061 1.00 0.00 0 O
-ATOM 5738 H REX 1 0.111 4.260 9.891 1.00 0.00 0 H
-ATOM 5739 H REX 1 1.401 5.140 9.421 1.00 0.00 0 H
-ATOM 5740 O REX 1 2.351 4.150 18.081 1.00 0.00 0 O
-ATOM 5741 H REX 1 2.171 4.600 18.961 1.00 0.00 0 H
-ATOM 5742 H REX 1 2.771 4.800 17.451 1.00 0.00 0 H
-ATOM 5743 O REX 1 37.321 13.261 2.000 1.00 0.00 0 O
-ATOM 5744 H REX 1 36.391 13.471 1.690 1.00 0.00 0 H
-ATOM 5745 H REX 1 37.421 12.271 2.130 1.00 0.00 0 H
-ATOM 5746 O REX 1 38.121 18.011 9.270 1.00 0.00 0 O
-ATOM 5747 H REX 1 37.701 17.151 9.000 1.00 0.00 0 H
-ATOM 5748 H REX 1 39.061 18.041 8.930 1.00 0.00 0 H
-ATOM 5749 O REX 1 2.281 15.681 9.100 1.00 0.00 0 O
-ATOM 5750 H REX 1 2.941 16.421 9.190 1.00 0.00 0 H
-ATOM 5751 H REX 1 2.721 14.891 8.680 1.00 0.00 0 H
-ATOM 5752 O REX 1 37.641 5.440 11.141 1.00 0.00 0 O
-ATOM 5753 H REX 1 38.491 5.110 10.731 1.00 0.00 0 H
-ATOM 5754 H REX 1 37.771 5.590 12.121 1.00 0.00 0 H
-ATOM 5755 O REX 1 39.131 5.200 17.221 1.00 0.00 0 O
-ATOM 5756 H REX 1 39.721 4.800 16.521 1.00 0.00 0 H
-ATOM 5757 H REX 1 38.551 5.910 16.811 1.00 0.00 0 H
-ATOM 5758 O REX 1 39.761 15.641 17.441 1.00 0.00 0 O
-ATOM 5759 H REX 1 39.461 16.211 18.201 1.00 0.00 0 H
-ATOM 5760 H REX 1 39.691 14.671 17.701 1.00 0.00 0 H
-ATOM 5761 O REX 1 1.971 5.000 1.910 1.00 0.00 0 O
-ATOM 5762 H REX 1 2.581 5.800 1.950 1.00 0.00 0 H
-ATOM 5763 H REX 1 1.021 5.310 1.980 1.00 0.00 0 H
-ATOM 5764 O REX 1 38.831 11.371 14.661 1.00 0.00 0 O
-ATOM 5765 H REX 1 39.051 10.761 15.421 1.00 0.00 0 H
-ATOM 5766 H REX 1 38.931 10.881 13.801 1.00 0.00 0 H
-ATOM 5767 O REX 1 38.071 12.581 10.221 1.00 0.00 0 O
-ATOM 5768 H REX 1 38.021 12.571 11.221 1.00 0.00 0 H
-ATOM 5769 H REX 1 37.241 12.171 9.841 1.00 0.00 0 H
-ATOM 5770 O REX 1 38.541 17.941 18.511 1.00 0.00 0 O
-ATOM 5771 H REX 1 38.131 17.201 19.041 1.00 0.00 0 H
-ATOM 5772 H REX 1 39.181 18.451 19.091 1.00 0.00 0 H
-ATOM 5773 O REX 1 39.871 3.260 7.200 1.00 0.00 0 O
-ATOM 5774 H REX 1 39.081 3.770 6.860 1.00 0.00 0 H
-ATOM 5775 H REX 1 39.781 3.110 8.180 1.00 0.00 0 H
-ATOM 5776 O REX 1 0.961 12.881 14.901 1.00 0.00 0 O
-ATOM 5777 H REX 1 0.831 13.811 14.561 1.00 0.00 0 H
-ATOM 5778 H REX 1 0.121 12.361 14.771 1.00 0.00 0 H
-ATOM 5779 O REX 1 39.791 13.481 2.900 1.00 0.00 0 O
-ATOM 5780 H REX 1 38.831 13.491 2.630 1.00 0.00 0 H
-ATOM 5781 H REX 1 39.911 14.011 3.740 1.00 0.00 0 H
-ATOM 5782 O REX 1 38.291 10.131 17.261 1.00 0.00 0 O
-ATOM 5783 H REX 1 37.521 9.801 17.801 1.00 0.00 0 H
-ATOM 5784 H REX 1 39.141 9.831 17.681 1.00 0.00 0 H
-ATOM 5785 O REX 1 37.991 3.450 0.330 1.00 0.00 0 O
-ATOM 5786 H REX 1 37.071 3.170 0.040 1.00 0.00 0 H
-ATOM 5787 H REX 1 38.301 4.220 39.770 1.00 0.00 0 H
-ATOM 5788 O REX 1 37.961 1.660 3.180 1.00 0.00 0 O
-ATOM 5789 H REX 1 37.791 2.490 2.640 1.00 0.00 0 H
-ATOM 5790 H REX 1 38.861 1.290 2.960 1.00 0.00 0 H
-ATOM 5791 O REX 1 1.141 17.411 15.601 1.00 0.00 0 O
-ATOM 5792 H REX 1 0.231 17.821 15.581 1.00 0.00 0 H
-ATOM 5793 H REX 1 1.071 16.471 15.921 1.00 0.00 0 H
-ATOM 5794 O REX 1 39.451 13.141 18.441 1.00 0.00 0 O
-ATOM 5795 H REX 1 38.801 12.411 18.231 1.00 0.00 0 H
-ATOM 5796 H REX 1 39.491 13.281 19.421 1.00 0.00 0 H
-ATOM 5797 O REX 1 38.031 12.401 6.530 1.00 0.00 0 O
-ATOM 5798 H REX 1 38.021 11.931 7.410 1.00 0.00 0 H
-ATOM 5799 H REX 1 38.851 12.121 6.020 1.00 0.00 0 H
-ATOM 5800 O REX 1 1.521 4.240 5.200 1.00 0.00 0 O
-ATOM 5801 H REX 1 1.821 3.520 4.580 1.00 0.00 0 H
-ATOM 5802 H REX 1 1.131 3.840 6.030 1.00 0.00 0 H
-ATOM 5803 O REX 1 0.411 5.470 12.801 1.00 0.00 0 O
-ATOM 5804 H REX 1 0.791 4.880 13.521 1.00 0.00 0 H
-ATOM 5805 H REX 1 0.811 5.210 11.921 1.00 0.00 0 H
-ATOM 5806 O REX 1 37.631 10.771 3.000 1.00 0.00 0 O
-ATOM 5807 H REX 1 38.621 10.661 2.910 1.00 0.00 0 H
-ATOM 5808 H REX 1 37.231 9.911 3.320 1.00 0.00 0 H
-ATOM 5809 O REX 1 39.541 6.280 19.751 1.00 0.00 0 O
-ATOM 5810 H REX 1 38.611 6.260 20.121 1.00 0.00 0 H
-ATOM 5811 H REX 1 39.551 5.890 18.831 1.00 0.00 0 H
-ATOM 5812 O REX 1 39.491 2.750 28.581 1.00 0.00 0 O
-ATOM 5813 H REX 1 39.841 2.580 29.501 1.00 0.00 0 H
-ATOM 5814 H REX 1 38.611 2.300 28.461 1.00 0.00 0 H
-ATOM 5815 O REX 1 37.431 3.680 25.091 1.00 0.00 0 O
-ATOM 5816 H REX 1 36.611 4.110 25.481 1.00 0.00 0 H
-ATOM 5817 H REX 1 37.151 2.950 24.461 1.00 0.00 0 H
-ATOM 5818 O REX 1 2.931 12.751 30.271 1.00 0.00 0 O
-ATOM 5819 H REX 1 2.001 12.681 29.901 1.00 0.00 0 H
-ATOM 5820 H REX 1 3.041 13.641 30.711 1.00 0.00 0 H
-ATOM 5821 O REX 1 0.591 14.351 29.231 1.00 0.00 0 O
-ATOM 5822 H REX 1 39.811 14.041 28.701 1.00 0.00 0 H
-ATOM 5823 H REX 1 1.171 14.931 28.661 1.00 0.00 0 H
-ATOM 5824 O REX 1 1.621 3.920 33.611 1.00 0.00 0 O
-ATOM 5825 H REX 1 2.441 3.360 33.701 1.00 0.00 0 H
-ATOM 5826 H REX 1 0.811 3.340 33.651 1.00 0.00 0 H
-ATOM 5827 O REX 1 39.551 17.131 23.451 1.00 0.00 0 O
-ATOM 5828 H REX 1 39.891 17.901 23.991 1.00 0.00 0 H
-ATOM 5829 H REX 1 39.991 17.131 22.551 1.00 0.00 0 H
-ATOM 5830 O REX 1 39.541 14.341 24.001 1.00 0.00 0 O
-ATOM 5831 H REX 1 39.281 15.301 24.001 1.00 0.00 0 H
-ATOM 5832 H REX 1 38.831 13.801 24.451 1.00 0.00 0 H
-ATOM 5833 O REX 1 39.641 10.911 27.481 1.00 0.00 0 O
-ATOM 5834 H REX 1 39.781 10.071 28.001 1.00 0.00 0 H
-ATOM 5835 H REX 1 39.091 11.551 28.031 1.00 0.00 0 H
-ATOM 5836 O REX 1 38.461 6.430 24.251 1.00 0.00 0 O
-ATOM 5837 H REX 1 38.011 5.550 24.421 1.00 0.00 0 H
-ATOM 5838 H REX 1 38.451 6.970 25.091 1.00 0.00 0 H
-ATOM 5839 O REX 1 37.511 15.961 19.791 1.00 0.00 0 O
-ATOM 5840 H REX 1 37.321 15.001 20.001 1.00 0.00 0 H
-ATOM 5841 H REX 1 37.181 16.541 20.541 1.00 0.00 0 H
-ATOM 5842 O REX 1 38.371 7.370 34.591 1.00 0.00 0 O
-ATOM 5843 H REX 1 39.251 7.240 35.041 1.00 0.00 0 H
-ATOM 5844 H REX 1 38.241 8.340 34.371 1.00 0.00 0 H
-ATOM 5845 O REX 1 39.211 9.761 31.261 1.00 0.00 0 O
-ATOM 5846 H REX 1 0.101 9.311 31.121 1.00 0.00 0 H
-ATOM 5847 H REX 1 38.481 9.111 31.071 1.00 0.00 0 H
-ATOM 5848 O REX 1 38.001 8.110 26.511 1.00 0.00 0 O
-ATOM 5849 H REX 1 38.991 7.990 26.601 1.00 0.00 0 H
-ATOM 5850 H REX 1 37.761 9.060 26.721 1.00 0.00 0 H
-ATOM 5851 O REX 1 38.541 18.211 34.331 1.00 0.00 0 O
-ATOM 5852 H REX 1 38.441 18.061 35.321 1.00 0.00 0 H
-ATOM 5853 H REX 1 37.681 18.571 33.971 1.00 0.00 0 H
-ATOM 5854 O REX 1 2.741 1.960 27.471 1.00 0.00 0 O
-ATOM 5855 H REX 1 2.691 1.910 28.471 1.00 0.00 0 H
-ATOM 5856 H REX 1 2.761 2.920 27.181 1.00 0.00 0 H
-ATOM 5857 O REX 1 0.751 18.011 27.151 1.00 0.00 0 O
-ATOM 5858 H REX 1 1.251 17.151 27.211 1.00 0.00 0 H
-ATOM 5859 H REX 1 1.401 18.781 27.121 1.00 0.00 0 H
-ATOM 5860 O REX 1 0.451 9.431 21.041 1.00 0.00 0 O
-ATOM 5861 H REX 1 1.271 9.821 20.621 1.00 0.00 0 H
-ATOM 5862 H REX 1 0.181 8.611 20.551 1.00 0.00 0 H
-ATOM 5863 O REX 1 1.851 12.661 35.891 1.00 0.00 0 O
-ATOM 5864 H REX 1 1.351 12.671 35.031 1.00 0.00 0 H
-ATOM 5865 H REX 1 1.221 12.481 36.651 1.00 0.00 0 H
-ATOM 5866 O REX 1 39.261 2.850 33.601 1.00 0.00 0 O
-ATOM 5867 H REX 1 38.461 3.450 33.471 1.00 0.00 0 H
-ATOM 5868 H REX 1 39.161 2.360 34.461 1.00 0.00 0 H
-ATOM 5869 O REX 1 1.881 17.431 21.851 1.00 0.00 0 O
-ATOM 5870 H REX 1 2.211 17.821 22.711 1.00 0.00 0 H
-ATOM 5871 H REX 1 2.641 17.361 21.201 1.00 0.00 0 H
-ATOM 5872 O REX 1 39.731 17.851 31.031 1.00 0.00 0 O
-ATOM 5873 H REX 1 0.301 17.201 31.531 1.00 0.00 0 H
-ATOM 5874 H REX 1 39.571 17.521 30.101 1.00 0.00 0 H
-ATOM 5875 O REX 1 1.061 7.000 23.421 1.00 0.00 0 O
-ATOM 5876 H REX 1 1.511 6.100 23.391 1.00 0.00 0 H
-ATOM 5877 H REX 1 0.121 6.890 23.751 1.00 0.00 0 H
-ATOM 5878 O REX 1 2.631 0.640 23.741 1.00 0.00 0 O
-ATOM 5879 H REX 1 1.821 0.650 24.321 1.00 0.00 0 H
-ATOM 5880 H REX 1 2.661 1.470 23.191 1.00 0.00 0 H
-ATOM 5881 O REX 1 1.831 11.521 26.031 1.00 0.00 0 O
-ATOM 5882 H REX 1 1.121 11.251 26.681 1.00 0.00 0 H
-ATOM 5883 H REX 1 1.571 11.241 25.101 1.00 0.00 0 H
-ATOM 5884 O REX 1 38.021 5.560 32.481 1.00 0.00 0 O
-ATOM 5885 H REX 1 38.941 5.550 32.071 1.00 0.00 0 H
-ATOM 5886 H REX 1 37.961 6.300 33.151 1.00 0.00 0 H
-ATOM 5887 O REX 1 2.121 13.851 20.361 1.00 0.00 0 O
-ATOM 5888 H REX 1 1.251 13.701 20.831 1.00 0.00 0 H
-ATOM 5889 H REX 1 1.951 14.111 19.411 1.00 0.00 0 H
-ATOM 5890 O REX 1 2.511 2.560 21.901 1.00 0.00 0 O
-ATOM 5891 H REX 1 2.781 1.970 21.151 1.00 0.00 0 H
-ATOM 5892 H REX 1 2.511 3.510 21.591 1.00 0.00 0 H
-ATOM 5893 O REX 1 1.341 8.130 31.131 1.00 0.00 0 O
-ATOM 5894 H REX 1 2.201 8.250 31.631 1.00 0.00 0 H
-ATOM 5895 H REX 1 0.921 7.260 31.401 1.00 0.00 0 H
-ATOM 5896 O REX 1 37.881 15.641 31.931 1.00 0.00 0 O
-ATOM 5897 H REX 1 37.421 16.461 31.591 1.00 0.00 0 H
-ATOM 5898 H REX 1 38.861 15.831 32.021 1.00 0.00 0 H
-ATOM 5899 O REX 1 0.911 11.001 23.631 1.00 0.00 0 O
-ATOM 5900 H REX 1 0.841 11.831 23.071 1.00 0.00 0 H
-ATOM 5901 H REX 1 0.951 10.201 23.031 1.00 0.00 0 H
-ATOM 5902 O REX 1 0.781 15.101 31.911 1.00 0.00 0 O
-ATOM 5903 H REX 1 0.571 14.661 31.041 1.00 0.00 0 H
-ATOM 5904 H REX 1 1.751 15.361 31.941 1.00 0.00 0 H
-ATOM 5905 O REX 1 1.261 7.510 34.601 1.00 0.00 0 O
-ATOM 5906 H REX 1 1.941 8.060 34.131 1.00 0.00 0 H
-ATOM 5907 H REX 1 1.661 6.630 34.871 1.00 0.00 0 H
-ATOM 5908 O REX 1 2.281 0.500 36.021 1.00 0.00 0 O
-ATOM 5909 H REX 1 1.861 39.930 35.321 1.00 0.00 0 H
-ATOM 5910 H REX 1 1.621 1.190 36.341 1.00 0.00 0 H
-ATOM 5911 O REX 1 0.311 2.130 30.931 1.00 0.00 0 O
-ATOM 5912 H REX 1 0.081 2.500 31.831 1.00 0.00 0 H
-ATOM 5913 H REX 1 0.011 1.180 30.871 1.00 0.00 0 H
-ATOM 5914 O REX 1 37.611 13.101 31.441 1.00 0.00 0 O
-ATOM 5915 H REX 1 38.141 12.611 32.121 1.00 0.00 0 H
-ATOM 5916 H REX 1 37.831 14.081 31.491 1.00 0.00 0 H
-ATOM 5917 O REX 1 0.741 8.980 36.661 1.00 0.00 0 O
-ATOM 5918 H REX 1 1.501 9.420 37.141 1.00 0.00 0 H
-ATOM 5919 H REX 1 1.091 8.510 35.841 1.00 0.00 0 H
-ATOM 5920 O REX 1 0.431 8.100 28.111 1.00 0.00 0 O
-ATOM 5921 H REX 1 1.361 8.460 28.161 1.00 0.00 0 H
-ATOM 5922 H REX 1 0.371 7.250 28.631 1.00 0.00 0 H
-ATOM 5923 O REX 1 0.631 5.090 28.681 1.00 0.00 0 O
-ATOM 5924 H REX 1 0.111 4.260 28.511 1.00 0.00 0 H
-ATOM 5925 H REX 1 1.401 5.140 28.041 1.00 0.00 0 H
-ATOM 5926 O REX 1 2.351 4.150 36.701 1.00 0.00 0 O
-ATOM 5927 H REX 1 2.171 4.600 37.581 1.00 0.00 0 H
-ATOM 5928 H REX 1 2.771 4.800 36.071 1.00 0.00 0 H
-ATOM 5929 O REX 1 37.321 13.261 20.621 1.00 0.00 0 O
-ATOM 5930 H REX 1 36.391 13.471 20.311 1.00 0.00 0 H
-ATOM 5931 H REX 1 37.421 12.271 20.751 1.00 0.00 0 H
-ATOM 5932 O REX 1 38.121 18.011 27.891 1.00 0.00 0 O
-ATOM 5933 H REX 1 37.701 17.151 27.621 1.00 0.00 0 H
-ATOM 5934 H REX 1 39.061 18.041 27.551 1.00 0.00 0 H
-ATOM 5935 O REX 1 2.281 15.681 27.721 1.00 0.00 0 O
-ATOM 5936 H REX 1 2.941 16.421 27.811 1.00 0.00 0 H
-ATOM 5937 H REX 1 2.721 14.891 27.301 1.00 0.00 0 H
-ATOM 5938 O REX 1 37.641 5.440 29.761 1.00 0.00 0 O
-ATOM 5939 H REX 1 38.491 5.110 29.351 1.00 0.00 0 H
-ATOM 5940 H REX 1 37.771 5.590 30.741 1.00 0.00 0 H
-ATOM 5941 O REX 1 39.131 5.200 35.841 1.00 0.00 0 O
-ATOM 5942 H REX 1 39.721 4.800 35.141 1.00 0.00 0 H
-ATOM 5943 H REX 1 38.551 5.910 35.431 1.00 0.00 0 H
-ATOM 5944 O REX 1 39.761 15.641 36.061 1.00 0.00 0 O
-ATOM 5945 H REX 1 39.461 16.211 36.821 1.00 0.00 0 H
-ATOM 5946 H REX 1 39.691 14.671 36.321 1.00 0.00 0 H
-ATOM 5947 O REX 1 1.971 5.000 20.531 1.00 0.00 0 O
-ATOM 5948 H REX 1 2.581 5.800 20.571 1.00 0.00 0 H
-ATOM 5949 H REX 1 1.021 5.310 20.601 1.00 0.00 0 H
-ATOM 5950 O REX 1 38.831 11.371 33.281 1.00 0.00 0 O
-ATOM 5951 H REX 1 39.051 10.761 34.041 1.00 0.00 0 H
-ATOM 5952 H REX 1 38.931 10.881 32.421 1.00 0.00 0 H
-ATOM 5953 O REX 1 38.071 12.581 28.841 1.00 0.00 0 O
-ATOM 5954 H REX 1 38.021 12.571 29.841 1.00 0.00 0 H
-ATOM 5955 H REX 1 37.241 12.171 28.461 1.00 0.00 0 H
-ATOM 5956 O REX 1 38.541 17.941 37.131 1.00 0.00 0 O
-ATOM 5957 H REX 1 38.131 17.201 37.661 1.00 0.00 0 H
-ATOM 5958 H REX 1 39.181 18.451 37.711 1.00 0.00 0 H
-ATOM 5959 O REX 1 39.871 3.260 25.821 1.00 0.00 0 O
-ATOM 5960 H REX 1 39.081 3.770 25.481 1.00 0.00 0 H
-ATOM 5961 H REX 1 39.781 3.110 26.801 1.00 0.00 0 H
-ATOM 5962 O REX 1 0.961 12.881 33.521 1.00 0.00 0 O
-ATOM 5963 H REX 1 0.831 13.811 33.181 1.00 0.00 0 H
-ATOM 5964 H REX 1 0.121 12.361 33.391 1.00 0.00 0 H
-ATOM 5965 O REX 1 39.791 13.481 21.521 1.00 0.00 0 O
-ATOM 5966 H REX 1 38.831 13.491 21.251 1.00 0.00 0 H
-ATOM 5967 H REX 1 39.911 14.011 22.361 1.00 0.00 0 H
-ATOM 5968 O REX 1 38.291 10.131 35.881 1.00 0.00 0 O
-ATOM 5969 H REX 1 37.521 9.801 36.421 1.00 0.00 0 H
-ATOM 5970 H REX 1 39.141 9.831 36.301 1.00 0.00 0 H
-ATOM 5971 O REX 1 37.991 3.450 18.951 1.00 0.00 0 O
-ATOM 5972 H REX 1 37.071 3.170 18.661 1.00 0.00 0 H
-ATOM 5973 H REX 1 38.301 4.220 18.391 1.00 0.00 0 H
-ATOM 5974 O REX 1 37.961 1.660 21.801 1.00 0.00 0 O
-ATOM 5975 H REX 1 37.791 2.490 21.261 1.00 0.00 0 H
-ATOM 5976 H REX 1 38.861 1.290 21.581 1.00 0.00 0 H
-ATOM 5977 O REX 1 1.141 17.411 34.221 1.00 0.00 0 O
-ATOM 5978 H REX 1 0.231 17.821 34.201 1.00 0.00 0 H
-ATOM 5979 H REX 1 1.071 16.471 34.541 1.00 0.00 0 H
-ATOM 5980 O REX 1 39.451 13.141 37.061 1.00 0.00 0 O
-ATOM 5981 H REX 1 38.801 12.411 36.851 1.00 0.00 0 H
-ATOM 5982 H REX 1 39.491 13.281 38.041 1.00 0.00 0 H
-ATOM 5983 O REX 1 38.031 12.401 25.151 1.00 0.00 0 O
-ATOM 5984 H REX 1 38.021 11.931 26.031 1.00 0.00 0 H
-ATOM 5985 H REX 1 38.851 12.121 24.641 1.00 0.00 0 H
-ATOM 5986 O REX 1 1.521 4.240 23.821 1.00 0.00 0 O
-ATOM 5987 H REX 1 1.821 3.520 23.201 1.00 0.00 0 H
-ATOM 5988 H REX 1 1.131 3.840 24.651 1.00 0.00 0 H
-ATOM 5989 O REX 1 0.411 5.470 31.421 1.00 0.00 0 O
-ATOM 5990 H REX 1 0.791 4.880 32.141 1.00 0.00 0 H
-ATOM 5991 H REX 1 0.811 5.210 30.541 1.00 0.00 0 H
-ATOM 5992 O REX 1 37.631 10.771 21.621 1.00 0.00 0 O
-ATOM 5993 H REX 1 38.621 10.661 21.531 1.00 0.00 0 H
-ATOM 5994 H REX 1 37.231 9.911 21.941 1.00 0.00 0 H
-ATOM 5995 O REX 1 39.541 6.280 38.371 1.00 0.00 0 O
-ATOM 5996 H REX 1 38.611 6.260 38.741 1.00 0.00 0 H
-ATOM 5997 H REX 1 39.551 5.890 37.451 1.00 0.00 0 H
-ATOM 5998 O REX 1 39.551 17.131 2.071 1.00 0.00 0 O
-ATOM 5999 H REX 1 39.891 17.901 2.611 1.00 0.00 0 H
-ATOM 6000 H REX 1 39.991 17.131 1.171 1.00 0.00 0 H
-ATOM 6001 O REX 1 37.511 15.961 38.411 1.00 0.00 0 O
-ATOM 6002 H REX 1 37.321 15.001 38.621 1.00 0.00 0 H
-ATOM 6003 H REX 1 37.181 16.541 39.161 1.00 0.00 0 H
-ATOM 6004 O REX 1 0.451 9.431 39.661 1.00 0.00 0 O
-ATOM 6005 H REX 1 1.271 9.821 39.241 1.00 0.00 0 H
-ATOM 6006 H REX 1 0.181 8.611 39.171 1.00 0.00 0 H
-ATOM 6007 O REX 1 1.881 17.431 0.471 1.00 0.00 0 O
-ATOM 6008 H REX 1 2.211 17.821 1.331 1.00 0.00 0 H
-ATOM 6009 H REX 1 2.641 17.361 39.821 1.00 0.00 0 H
-ATOM 6010 O REX 1 2.121 13.851 38.981 1.00 0.00 0 O
-ATOM 6011 H REX 1 1.251 13.701 39.451 1.00 0.00 0 H
-ATOM 6012 H REX 1 1.951 14.111 38.031 1.00 0.00 0 H
-ATOM 6013 O REX 1 2.511 2.560 0.521 1.00 0.00 0 O
-ATOM 6014 H REX 1 2.781 1.970 39.771 1.00 0.00 0 H
-ATOM 6015 H REX 1 2.511 3.510 0.211 1.00 0.00 0 H
-ATOM 6016 O REX 1 37.321 13.261 39.241 1.00 0.00 0 O
-ATOM 6017 H REX 1 36.391 13.471 38.931 1.00 0.00 0 H
-ATOM 6018 H REX 1 37.421 12.271 39.371 1.00 0.00 0 H
-ATOM 6019 O REX 1 1.971 5.000 39.151 1.00 0.00 0 O
-ATOM 6020 H REX 1 2.581 5.800 39.191 1.00 0.00 0 H
-ATOM 6021 H REX 1 1.021 5.310 39.221 1.00 0.00 0 H
-ATOM 6022 O REX 1 39.791 13.481 0.141 1.00 0.00 0 O
-ATOM 6023 H REX 1 38.831 13.491 39.871 1.00 0.00 0 H
-ATOM 6024 H REX 1 39.911 14.011 0.981 1.00 0.00 0 H
-ATOM 6025 O REX 1 37.991 3.450 37.571 1.00 0.00 0 O
-ATOM 6026 H REX 1 37.071 3.170 37.281 1.00 0.00 0 H
-ATOM 6027 H REX 1 38.301 4.220 37.011 1.00 0.00 0 H
-ATOM 6028 O REX 1 37.631 10.771 0.241 1.00 0.00 0 O
-ATOM 6029 H REX 1 38.621 10.661 0.151 1.00 0.00 0 H
-ATOM 6030 H REX 1 37.231 9.911 0.561 1.00 0.00 0 H
-ATOM 6031 O REX 1 39.541 24.901 1.130 1.00 0.00 0 O
-ATOM 6032 H REX 1 38.611 24.881 1.500 1.00 0.00 0 H
-ATOM 6033 H REX 1 39.551 24.511 0.210 1.00 0.00 0 H
-ATOM 6034 O REX 1 39.491 21.371 9.961 1.00 0.00 0 O
-ATOM 6035 H REX 1 39.841 21.201 10.881 1.00 0.00 0 H
-ATOM 6036 H REX 1 38.611 20.921 9.841 1.00 0.00 0 H
-ATOM 6037 O REX 1 37.431 22.301 6.470 1.00 0.00 0 O
-ATOM 6038 H REX 1 36.611 22.731 6.860 1.00 0.00 0 H
-ATOM 6039 H REX 1 37.151 21.571 5.840 1.00 0.00 0 H
-ATOM 6040 O REX 1 2.931 31.371 11.651 1.00 0.00 0 O
-ATOM 6041 H REX 1 2.001 31.301 11.281 1.00 0.00 0 H
-ATOM 6042 H REX 1 3.041 32.261 12.091 1.00 0.00 0 H
-ATOM 6043 O REX 1 0.591 32.971 10.611 1.00 0.00 0 O
-ATOM 6044 H REX 1 39.811 32.661 10.081 1.00 0.00 0 H
-ATOM 6045 H REX 1 1.171 33.551 10.041 1.00 0.00 0 H
-ATOM 6046 O REX 1 1.621 22.541 14.991 1.00 0.00 0 O
-ATOM 6047 H REX 1 2.441 21.981 15.081 1.00 0.00 0 H
-ATOM 6048 H REX 1 0.811 21.961 15.031 1.00 0.00 0 H
-ATOM 6049 O REX 1 39.551 35.751 4.830 1.00 0.00 0 O
-ATOM 6050 H REX 1 39.891 36.521 5.370 1.00 0.00 0 H
-ATOM 6051 H REX 1 39.991 35.751 3.930 1.00 0.00 0 H
-ATOM 6052 O REX 1 39.541 32.961 5.380 1.00 0.00 0 O
-ATOM 6053 H REX 1 39.281 33.921 5.380 1.00 0.00 0 H
-ATOM 6054 H REX 1 38.831 32.421 5.830 1.00 0.00 0 H
-ATOM 6055 O REX 1 39.641 29.531 8.860 1.00 0.00 0 O
-ATOM 6056 H REX 1 39.781 28.691 9.380 1.00 0.00 0 H
-ATOM 6057 H REX 1 39.091 30.171 9.410 1.00 0.00 0 H
-ATOM 6058 O REX 1 38.461 25.051 5.630 1.00 0.00 0 O
-ATOM 6059 H REX 1 38.011 24.171 5.800 1.00 0.00 0 H
-ATOM 6060 H REX 1 38.451 25.591 6.470 1.00 0.00 0 H
-ATOM 6061 O REX 1 38.371 25.991 15.971 1.00 0.00 0 O
-ATOM 6062 H REX 1 39.251 25.861 16.421 1.00 0.00 0 H
-ATOM 6063 H REX 1 38.241 26.961 15.751 1.00 0.00 0 H
-ATOM 6064 O REX 1 39.211 28.381 12.641 1.00 0.00 0 O
-ATOM 6065 H REX 1 0.101 27.931 12.501 1.00 0.00 0 H
-ATOM 6066 H REX 1 38.481 27.731 12.451 1.00 0.00 0 H
-ATOM 6067 O REX 1 0.411 21.131 18.011 1.00 0.00 0 O
-ATOM 6068 H REX 1 1.121 21.841 18.071 1.00 0.00 0 H
-ATOM 6069 H REX 1 39.531 21.521 18.291 1.00 0.00 0 H
-ATOM 6070 O REX 1 38.001 26.731 7.890 1.00 0.00 0 O
-ATOM 6071 H REX 1 38.991 26.611 7.980 1.00 0.00 0 H
-ATOM 6072 H REX 1 37.761 27.681 8.100 1.00 0.00 0 H
-ATOM 6073 O REX 1 38.541 36.831 15.711 1.00 0.00 0 O
-ATOM 6074 H REX 1 38.441 36.681 16.701 1.00 0.00 0 H
-ATOM 6075 H REX 1 37.681 37.191 15.351 1.00 0.00 0 H
-ATOM 6076 O REX 1 2.741 20.581 8.850 1.00 0.00 0 O
-ATOM 6077 H REX 1 2.691 20.531 9.850 1.00 0.00 0 H
-ATOM 6078 H REX 1 2.761 21.541 8.560 1.00 0.00 0 H
-ATOM 6079 O REX 1 0.751 36.631 8.530 1.00 0.00 0 O
-ATOM 6080 H REX 1 1.251 35.771 8.590 1.00 0.00 0 H
-ATOM 6081 H REX 1 1.401 37.401 8.500 1.00 0.00 0 H
-ATOM 6082 O REX 1 0.451 28.051 2.420 1.00 0.00 0 O
-ATOM 6083 H REX 1 1.271 28.441 2.000 1.00 0.00 0 H
-ATOM 6084 H REX 1 0.181 27.231 1.930 1.00 0.00 0 H
-ATOM 6085 O REX 1 1.851 31.281 17.271 1.00 0.00 0 O
-ATOM 6086 H REX 1 1.351 31.291 16.411 1.00 0.00 0 H
-ATOM 6087 H REX 1 1.221 31.101 18.031 1.00 0.00 0 H
-ATOM 6088 O REX 1 39.261 21.471 14.981 1.00 0.00 0 O
-ATOM 6089 H REX 1 38.461 22.071 14.851 1.00 0.00 0 H
-ATOM 6090 H REX 1 39.161 20.981 15.841 1.00 0.00 0 H
-ATOM 6091 O REX 1 1.881 36.051 3.230 1.00 0.00 0 O
-ATOM 6092 H REX 1 2.211 36.441 4.090 1.00 0.00 0 H
-ATOM 6093 H REX 1 2.641 35.981 2.580 1.00 0.00 0 H
-ATOM 6094 O REX 1 39.731 36.471 12.411 1.00 0.00 0 O
-ATOM 6095 H REX 1 0.301 35.821 12.911 1.00 0.00 0 H
-ATOM 6096 H REX 1 39.571 36.141 11.481 1.00 0.00 0 H
-ATOM 6097 O REX 1 1.061 25.621 4.800 1.00 0.00 0 O
-ATOM 6098 H REX 1 1.511 24.721 4.770 1.00 0.00 0 H
-ATOM 6099 H REX 1 0.121 25.511 5.130 1.00 0.00 0 H
-ATOM 6100 O REX 1 2.631 19.261 5.120 1.00 0.00 0 O
-ATOM 6101 H REX 1 1.821 19.271 5.700 1.00 0.00 0 H
-ATOM 6102 H REX 1 2.661 20.091 4.570 1.00 0.00 0 H
-ATOM 6103 O REX 1 1.831 30.141 7.410 1.00 0.00 0 O
-ATOM 6104 H REX 1 1.121 29.871 8.060 1.00 0.00 0 H
-ATOM 6105 H REX 1 1.571 29.861 6.480 1.00 0.00 0 H
-ATOM 6106 O REX 1 38.021 24.181 13.861 1.00 0.00 0 O
-ATOM 6107 H REX 1 38.941 24.171 13.451 1.00 0.00 0 H
-ATOM 6108 H REX 1 37.961 24.921 14.531 1.00 0.00 0 H
-ATOM 6109 O REX 1 2.121 32.471 1.740 1.00 0.00 0 O
-ATOM 6110 H REX 1 1.251 32.321 2.210 1.00 0.00 0 H
-ATOM 6111 H REX 1 1.951 32.731 0.790 1.00 0.00 0 H
-ATOM 6112 O REX 1 2.511 21.181 3.280 1.00 0.00 0 O
-ATOM 6113 H REX 1 2.781 20.591 2.530 1.00 0.00 0 H
-ATOM 6114 H REX 1 2.511 22.131 2.970 1.00 0.00 0 H
-ATOM 6115 O REX 1 1.341 26.751 12.511 1.00 0.00 0 O
-ATOM 6116 H REX 1 2.201 26.871 13.011 1.00 0.00 0 H
-ATOM 6117 H REX 1 0.921 25.881 12.781 1.00 0.00 0 H
-ATOM 6118 O REX 1 37.881 34.261 13.311 1.00 0.00 0 O
-ATOM 6119 H REX 1 37.421 35.081 12.971 1.00 0.00 0 H
-ATOM 6120 H REX 1 38.861 34.451 13.401 1.00 0.00 0 H
-ATOM 6121 O REX 1 0.911 29.621 5.010 1.00 0.00 0 O
-ATOM 6122 H REX 1 0.841 30.451 4.450 1.00 0.00 0 H
-ATOM 6123 H REX 1 0.951 28.821 4.410 1.00 0.00 0 H
-ATOM 6124 O REX 1 0.781 33.721 13.291 1.00 0.00 0 O
-ATOM 6125 H REX 1 0.571 33.281 12.421 1.00 0.00 0 H
-ATOM 6126 H REX 1 1.751 33.981 13.321 1.00 0.00 0 H
-ATOM 6127 O REX 1 1.261 26.131 15.981 1.00 0.00 0 O
-ATOM 6128 H REX 1 1.941 26.681 15.511 1.00 0.00 0 H
-ATOM 6129 H REX 1 1.661 25.251 16.251 1.00 0.00 0 H
-ATOM 6130 O REX 1 2.281 19.121 17.401 1.00 0.00 0 O
-ATOM 6131 H REX 1 1.861 18.551 16.701 1.00 0.00 0 H
-ATOM 6132 H REX 1 1.621 19.811 17.721 1.00 0.00 0 H
-ATOM 6133 O REX 1 0.311 20.751 12.311 1.00 0.00 0 O
-ATOM 6134 H REX 1 0.081 21.121 13.211 1.00 0.00 0 H
-ATOM 6135 H REX 1 0.011 19.801 12.251 1.00 0.00 0 H
-ATOM 6136 O REX 1 37.611 31.721 12.821 1.00 0.00 0 O
-ATOM 6137 H REX 1 38.141 31.231 13.501 1.00 0.00 0 H
-ATOM 6138 H REX 1 37.831 32.701 12.871 1.00 0.00 0 H
-ATOM 6139 O REX 1 0.311 19.251 6.180 1.00 0.00 0 O
-ATOM 6140 H REX 1 0.201 20.191 6.510 1.00 0.00 0 H
-ATOM 6141 H REX 1 0.261 18.621 6.950 1.00 0.00 0 H
-ATOM 6142 O REX 1 0.741 27.601 18.041 1.00 0.00 0 O
-ATOM 6143 H REX 1 1.501 28.041 18.521 1.00 0.00 0 H
-ATOM 6144 H REX 1 1.091 27.131 17.221 1.00 0.00 0 H
-ATOM 6145 O REX 1 0.431 26.721 9.491 1.00 0.00 0 O
-ATOM 6146 H REX 1 1.361 27.081 9.541 1.00 0.00 0 H
-ATOM 6147 H REX 1 0.371 25.871 10.011 1.00 0.00 0 H
-ATOM 6148 O REX 1 0.631 23.711 10.061 1.00 0.00 0 O
-ATOM 6149 H REX 1 0.111 22.881 9.891 1.00 0.00 0 H
-ATOM 6150 H REX 1 1.401 23.761 9.421 1.00 0.00 0 H
-ATOM 6151 O REX 1 2.351 22.771 18.081 1.00 0.00 0 O
-ATOM 6152 H REX 1 2.171 23.221 18.961 1.00 0.00 0 H
-ATOM 6153 H REX 1 2.771 23.421 17.451 1.00 0.00 0 H
-ATOM 6154 O REX 1 37.321 31.881 2.000 1.00 0.00 0 O
-ATOM 6155 H REX 1 36.391 32.091 1.690 1.00 0.00 0 H
-ATOM 6156 H REX 1 37.421 30.891 2.130 1.00 0.00 0 H
-ATOM 6157 O REX 1 38.121 36.631 9.270 1.00 0.00 0 O
-ATOM 6158 H REX 1 37.701 35.771 9.000 1.00 0.00 0 H
-ATOM 6159 H REX 1 39.061 36.661 8.930 1.00 0.00 0 H
-ATOM 6160 O REX 1 2.281 34.301 9.100 1.00 0.00 0 O
-ATOM 6161 H REX 1 2.941 35.041 9.190 1.00 0.00 0 H
-ATOM 6162 H REX 1 2.721 33.511 8.680 1.00 0.00 0 H
-ATOM 6163 O REX 1 37.641 24.061 11.141 1.00 0.00 0 O
-ATOM 6164 H REX 1 38.491 23.731 10.731 1.00 0.00 0 H
-ATOM 6165 H REX 1 37.771 24.211 12.121 1.00 0.00 0 H
-ATOM 6166 O REX 1 39.131 23.821 17.221 1.00 0.00 0 O
-ATOM 6167 H REX 1 39.721 23.421 16.521 1.00 0.00 0 H
-ATOM 6168 H REX 1 38.551 24.531 16.811 1.00 0.00 0 H
-ATOM 6169 O REX 1 39.761 34.261 17.441 1.00 0.00 0 O
-ATOM 6170 H REX 1 39.461 34.831 18.201 1.00 0.00 0 H
-ATOM 6171 H REX 1 39.691 33.291 17.701 1.00 0.00 0 H
-ATOM 6172 O REX 1 1.971 23.621 1.910 1.00 0.00 0 O
-ATOM 6173 H REX 1 2.581 24.421 1.950 1.00 0.00 0 H
-ATOM 6174 H REX 1 1.021 23.931 1.980 1.00 0.00 0 H
-ATOM 6175 O REX 1 38.831 29.991 14.661 1.00 0.00 0 O
-ATOM 6176 H REX 1 39.051 29.381 15.421 1.00 0.00 0 H
-ATOM 6177 H REX 1 38.931 29.501 13.801 1.00 0.00 0 H
-ATOM 6178 O REX 1 38.071 31.201 10.221 1.00 0.00 0 O
-ATOM 6179 H REX 1 38.021 31.191 11.221 1.00 0.00 0 H
-ATOM 6180 H REX 1 37.241 30.791 9.841 1.00 0.00 0 H
-ATOM 6181 O REX 1 38.541 36.561 18.511 1.00 0.00 0 O
-ATOM 6182 H REX 1 38.131 35.821 19.041 1.00 0.00 0 H
-ATOM 6183 H REX 1 39.181 37.071 19.091 1.00 0.00 0 H
-ATOM 6184 O REX 1 39.871 21.881 7.200 1.00 0.00 0 O
-ATOM 6185 H REX 1 39.081 22.391 6.860 1.00 0.00 0 H
-ATOM 6186 H REX 1 39.781 21.731 8.180 1.00 0.00 0 H
-ATOM 6187 O REX 1 0.961 31.501 14.901 1.00 0.00 0 O
-ATOM 6188 H REX 1 0.831 32.431 14.561 1.00 0.00 0 H
-ATOM 6189 H REX 1 0.121 30.981 14.771 1.00 0.00 0 H
-ATOM 6190 O REX 1 39.791 32.101 2.900 1.00 0.00 0 O
-ATOM 6191 H REX 1 38.831 32.111 2.630 1.00 0.00 0 H
-ATOM 6192 H REX 1 39.911 32.631 3.740 1.00 0.00 0 H
-ATOM 6193 O REX 1 38.291 28.751 17.261 1.00 0.00 0 O
-ATOM 6194 H REX 1 37.521 28.421 17.801 1.00 0.00 0 H
-ATOM 6195 H REX 1 39.141 28.451 17.681 1.00 0.00 0 H
-ATOM 6196 O REX 1 37.991 22.071 0.330 1.00 0.00 0 O
-ATOM 6197 H REX 1 37.071 21.791 0.040 1.00 0.00 0 H
-ATOM 6198 H REX 1 38.301 22.841 39.770 1.00 0.00 0 H
-ATOM 6199 O REX 1 37.961 20.281 3.180 1.00 0.00 0 O
-ATOM 6200 H REX 1 37.791 21.111 2.640 1.00 0.00 0 H
-ATOM 6201 H REX 1 38.861 19.911 2.960 1.00 0.00 0 H
-ATOM 6202 O REX 1 1.141 36.031 15.601 1.00 0.00 0 O
-ATOM 6203 H REX 1 0.231 36.441 15.581 1.00 0.00 0 H
-ATOM 6204 H REX 1 1.071 35.091 15.921 1.00 0.00 0 H
-ATOM 6205 O REX 1 39.451 31.761 18.441 1.00 0.00 0 O
-ATOM 6206 H REX 1 38.801 31.031 18.231 1.00 0.00 0 H
-ATOM 6207 H REX 1 39.491 31.901 19.421 1.00 0.00 0 H
-ATOM 6208 O REX 1 38.031 31.021 6.530 1.00 0.00 0 O
-ATOM 6209 H REX 1 38.021 30.551 7.410 1.00 0.00 0 H
-ATOM 6210 H REX 1 38.851 30.741 6.020 1.00 0.00 0 H
-ATOM 6211 O REX 1 1.521 22.861 5.200 1.00 0.00 0 O
-ATOM 6212 H REX 1 1.821 22.141 4.580 1.00 0.00 0 H
-ATOM 6213 H REX 1 1.131 22.461 6.030 1.00 0.00 0 H
-ATOM 6214 O REX 1 0.411 24.091 12.801 1.00 0.00 0 O
-ATOM 6215 H REX 1 0.791 23.501 13.521 1.00 0.00 0 H
-ATOM 6216 H REX 1 0.811 23.831 11.921 1.00 0.00 0 H
-ATOM 6217 O REX 1 37.631 29.391 3.000 1.00 0.00 0 O
-ATOM 6218 H REX 1 38.621 29.281 2.910 1.00 0.00 0 H
-ATOM 6219 H REX 1 37.231 28.531 3.320 1.00 0.00 0 H
-ATOM 6220 O REX 1 39.541 24.901 19.751 1.00 0.00 0 O
-ATOM 6221 H REX 1 38.611 24.881 20.121 1.00 0.00 0 H
-ATOM 6222 H REX 1 39.551 24.511 18.831 1.00 0.00 0 H
-ATOM 6223 O REX 1 39.491 21.371 28.581 1.00 0.00 0 O
-ATOM 6224 H REX 1 39.841 21.201 29.501 1.00 0.00 0 H
-ATOM 6225 H REX 1 38.611 20.921 28.461 1.00 0.00 0 H
-ATOM 6226 O REX 1 37.431 22.301 25.091 1.00 0.00 0 O
-ATOM 6227 H REX 1 36.611 22.731 25.481 1.00 0.00 0 H
-ATOM 6228 H REX 1 37.151 21.571 24.461 1.00 0.00 0 H
-ATOM 6229 O REX 1 2.931 31.371 30.271 1.00 0.00 0 O
-ATOM 6230 H REX 1 2.001 31.301 29.901 1.00 0.00 0 H
-ATOM 6231 H REX 1 3.041 32.261 30.711 1.00 0.00 0 H
-ATOM 6232 O REX 1 0.591 32.971 29.231 1.00 0.00 0 O
-ATOM 6233 H REX 1 39.811 32.661 28.701 1.00 0.00 0 H
-ATOM 6234 H REX 1 1.171 33.551 28.661 1.00 0.00 0 H
-ATOM 6235 O REX 1 1.621 22.541 33.611 1.00 0.00 0 O
-ATOM 6236 H REX 1 2.441 21.981 33.701 1.00 0.00 0 H
-ATOM 6237 H REX 1 0.811 21.961 33.651 1.00 0.00 0 H
-ATOM 6238 O REX 1 39.551 35.751 23.451 1.00 0.00 0 O
-ATOM 6239 H REX 1 39.891 36.521 23.991 1.00 0.00 0 H
-ATOM 6240 H REX 1 39.991 35.751 22.551 1.00 0.00 0 H
-ATOM 6241 O REX 1 39.541 32.961 24.001 1.00 0.00 0 O
-ATOM 6242 H REX 1 39.281 33.921 24.001 1.00 0.00 0 H
-ATOM 6243 H REX 1 38.831 32.421 24.451 1.00 0.00 0 H
-ATOM 6244 O REX 1 39.641 29.531 27.481 1.00 0.00 0 O
-ATOM 6245 H REX 1 39.781 28.691 28.001 1.00 0.00 0 H
-ATOM 6246 H REX 1 39.091 30.171 28.031 1.00 0.00 0 H
-ATOM 6247 O REX 1 38.461 25.051 24.251 1.00 0.00 0 O
-ATOM 6248 H REX 1 38.011 24.171 24.421 1.00 0.00 0 H
-ATOM 6249 H REX 1 38.451 25.591 25.091 1.00 0.00 0 H
-ATOM 6250 O REX 1 37.511 34.581 19.791 1.00 0.00 0 O
-ATOM 6251 H REX 1 37.321 33.621 20.001 1.00 0.00 0 H
-ATOM 6252 H REX 1 37.181 35.161 20.541 1.00 0.00 0 H
-ATOM 6253 O REX 1 38.371 25.991 34.591 1.00 0.00 0 O
-ATOM 6254 H REX 1 39.251 25.861 35.041 1.00 0.00 0 H
-ATOM 6255 H REX 1 38.241 26.961 34.371 1.00 0.00 0 H
-ATOM 6256 O REX 1 39.211 28.381 31.261 1.00 0.00 0 O
-ATOM 6257 H REX 1 0.101 27.931 31.121 1.00 0.00 0 H
-ATOM 6258 H REX 1 38.481 27.731 31.071 1.00 0.00 0 H
-ATOM 6259 O REX 1 0.411 21.131 36.631 1.00 0.00 0 O
-ATOM 6260 H REX 1 1.121 21.841 36.691 1.00 0.00 0 H
-ATOM 6261 H REX 1 39.531 21.521 36.911 1.00 0.00 0 H
-ATOM 6262 O REX 1 38.001 26.731 26.511 1.00 0.00 0 O
-ATOM 6263 H REX 1 38.991 26.611 26.601 1.00 0.00 0 H
-ATOM 6264 H REX 1 37.761 27.681 26.721 1.00 0.00 0 H
-ATOM 6265 O REX 1 38.541 36.831 34.331 1.00 0.00 0 O
-ATOM 6266 H REX 1 38.441 36.681 35.321 1.00 0.00 0 H
-ATOM 6267 H REX 1 37.681 37.191 33.971 1.00 0.00 0 H
-ATOM 6268 O REX 1 2.741 20.581 27.471 1.00 0.00 0 O
-ATOM 6269 H REX 1 2.691 20.531 28.471 1.00 0.00 0 H
-ATOM 6270 H REX 1 2.761 21.541 27.181 1.00 0.00 0 H
-ATOM 6271 O REX 1 0.751 36.631 27.151 1.00 0.00 0 O
-ATOM 6272 H REX 1 1.251 35.771 27.211 1.00 0.00 0 H
-ATOM 6273 H REX 1 1.401 37.401 27.121 1.00 0.00 0 H
-ATOM 6274 O REX 1 0.451 28.051 21.041 1.00 0.00 0 O
-ATOM 6275 H REX 1 1.271 28.441 20.621 1.00 0.00 0 H
-ATOM 6276 H REX 1 0.181 27.231 20.551 1.00 0.00 0 H
-ATOM 6277 O REX 1 1.851 31.281 35.891 1.00 0.00 0 O
-ATOM 6278 H REX 1 1.351 31.291 35.031 1.00 0.00 0 H
-ATOM 6279 H REX 1 1.221 31.101 36.651 1.00 0.00 0 H
-ATOM 6280 O REX 1 39.261 21.471 33.601 1.00 0.00 0 O
-ATOM 6281 H REX 1 38.461 22.071 33.471 1.00 0.00 0 H
-ATOM 6282 H REX 1 39.161 20.981 34.461 1.00 0.00 0 H
-ATOM 6283 O REX 1 1.881 36.051 21.851 1.00 0.00 0 O
-ATOM 6284 H REX 1 2.211 36.441 22.711 1.00 0.00 0 H
-ATOM 6285 H REX 1 2.641 35.981 21.201 1.00 0.00 0 H
-ATOM 6286 O REX 1 39.731 36.471 31.031 1.00 0.00 0 O
-ATOM 6287 H REX 1 0.301 35.821 31.531 1.00 0.00 0 H
-ATOM 6288 H REX 1 39.571 36.141 30.101 1.00 0.00 0 H
-ATOM 6289 O REX 1 1.061 25.621 23.421 1.00 0.00 0 O
-ATOM 6290 H REX 1 1.511 24.721 23.391 1.00 0.00 0 H
-ATOM 6291 H REX 1 0.121 25.511 23.751 1.00 0.00 0 H
-ATOM 6292 O REX 1 2.631 19.261 23.741 1.00 0.00 0 O
-ATOM 6293 H REX 1 1.821 19.271 24.321 1.00 0.00 0 H
-ATOM 6294 H REX 1 2.661 20.091 23.191 1.00 0.00 0 H
-ATOM 6295 O REX 1 0.211 18.971 20.331 1.00 0.00 0 O
-ATOM 6296 H REX 1 0.701 19.811 20.121 1.00 0.00 0 H
-ATOM 6297 H REX 1 0.831 18.321 20.781 1.00 0.00 0 H
-ATOM 6298 O REX 1 1.831 30.141 26.031 1.00 0.00 0 O
-ATOM 6299 H REX 1 1.121 29.871 26.681 1.00 0.00 0 H
-ATOM 6300 H REX 1 1.571 29.861 25.101 1.00 0.00 0 H
-ATOM 6301 O REX 1 38.021 24.181 32.481 1.00 0.00 0 O
-ATOM 6302 H REX 1 38.941 24.171 32.071 1.00 0.00 0 H
-ATOM 6303 H REX 1 37.961 24.921 33.151 1.00 0.00 0 H
-ATOM 6304 O REX 1 2.121 32.471 20.361 1.00 0.00 0 O
-ATOM 6305 H REX 1 1.251 32.321 20.831 1.00 0.00 0 H
-ATOM 6306 H REX 1 1.951 32.731 19.411 1.00 0.00 0 H
-ATOM 6307 O REX 1 2.511 21.181 21.901 1.00 0.00 0 O
-ATOM 6308 H REX 1 2.781 20.591 21.151 1.00 0.00 0 H
-ATOM 6309 H REX 1 2.511 22.131 21.591 1.00 0.00 0 H
-ATOM 6310 O REX 1 1.341 26.751 31.131 1.00 0.00 0 O
-ATOM 6311 H REX 1 2.201 26.871 31.631 1.00 0.00 0 H
-ATOM 6312 H REX 1 0.921 25.881 31.401 1.00 0.00 0 H
-ATOM 6313 O REX 1 37.881 34.261 31.931 1.00 0.00 0 O
-ATOM 6314 H REX 1 37.421 35.081 31.591 1.00 0.00 0 H
-ATOM 6315 H REX 1 38.861 34.451 32.021 1.00 0.00 0 H
-ATOM 6316 O REX 1 0.911 29.621 23.631 1.00 0.00 0 O
-ATOM 6317 H REX 1 0.841 30.451 23.071 1.00 0.00 0 H
-ATOM 6318 H REX 1 0.951 28.821 23.031 1.00 0.00 0 H
-ATOM 6319 O REX 1 0.781 33.721 31.911 1.00 0.00 0 O
-ATOM 6320 H REX 1 0.571 33.281 31.041 1.00 0.00 0 H
-ATOM 6321 H REX 1 1.751 33.981 31.941 1.00 0.00 0 H
-ATOM 6322 O REX 1 1.261 26.131 34.601 1.00 0.00 0 O
-ATOM 6323 H REX 1 1.941 26.681 34.131 1.00 0.00 0 H
-ATOM 6324 H REX 1 1.661 25.251 34.871 1.00 0.00 0 H
-ATOM 6325 O REX 1 2.281 19.121 36.021 1.00 0.00 0 O
-ATOM 6326 H REX 1 1.861 18.551 35.321 1.00 0.00 0 H
-ATOM 6327 H REX 1 1.621 19.811 36.341 1.00 0.00 0 H
-ATOM 6328 O REX 1 0.311 20.751 30.931 1.00 0.00 0 O
-ATOM 6329 H REX 1 0.081 21.121 31.831 1.00 0.00 0 H
-ATOM 6330 H REX 1 0.011 19.801 30.871 1.00 0.00 0 H
-ATOM 6331 O REX 1 37.611 31.721 31.441 1.00 0.00 0 O
-ATOM 6332 H REX 1 38.141 31.231 32.121 1.00 0.00 0 H
-ATOM 6333 H REX 1 37.831 32.701 31.491 1.00 0.00 0 H
-ATOM 6334 O REX 1 0.311 19.251 24.801 1.00 0.00 0 O
-ATOM 6335 H REX 1 0.201 20.191 25.131 1.00 0.00 0 H
-ATOM 6336 H REX 1 0.261 18.621 25.571 1.00 0.00 0 H
-ATOM 6337 O REX 1 0.741 27.601 36.661 1.00 0.00 0 O
-ATOM 6338 H REX 1 1.501 28.041 37.141 1.00 0.00 0 H
-ATOM 6339 H REX 1 1.091 27.131 35.841 1.00 0.00 0 H
-ATOM 6340 O REX 1 0.431 26.721 28.111 1.00 0.00 0 O
-ATOM 6341 H REX 1 1.361 27.081 28.161 1.00 0.00 0 H
-ATOM 6342 H REX 1 0.371 25.871 28.631 1.00 0.00 0 H
-ATOM 6343 O REX 1 0.631 23.711 28.681 1.00 0.00 0 O
-ATOM 6344 H REX 1 0.111 22.881 28.511 1.00 0.00 0 H
-ATOM 6345 H REX 1 1.401 23.761 28.041 1.00 0.00 0 H
-ATOM 6346 O REX 1 2.351 22.771 36.701 1.00 0.00 0 O
-ATOM 6347 H REX 1 2.171 23.221 37.581 1.00 0.00 0 H
-ATOM 6348 H REX 1 2.771 23.421 36.071 1.00 0.00 0 H
-ATOM 6349 O REX 1 37.321 31.881 20.621 1.00 0.00 0 O
-ATOM 6350 H REX 1 36.391 32.091 20.311 1.00 0.00 0 H
-ATOM 6351 H REX 1 37.421 30.891 20.751 1.00 0.00 0 H
-ATOM 6352 O REX 1 38.121 36.631 27.891 1.00 0.00 0 O
-ATOM 6353 H REX 1 37.701 35.771 27.621 1.00 0.00 0 H
-ATOM 6354 H REX 1 39.061 36.661 27.551 1.00 0.00 0 H
-ATOM 6355 O REX 1 2.281 34.301 27.721 1.00 0.00 0 O
-ATOM 6356 H REX 1 2.941 35.041 27.811 1.00 0.00 0 H
-ATOM 6357 H REX 1 2.721 33.511 27.301 1.00 0.00 0 H
-ATOM 6358 O REX 1 37.641 24.061 29.761 1.00 0.00 0 O
-ATOM 6359 H REX 1 38.491 23.731 29.351 1.00 0.00 0 H
-ATOM 6360 H REX 1 37.771 24.211 30.741 1.00 0.00 0 H
-ATOM 6361 O REX 1 39.131 23.821 35.841 1.00 0.00 0 O
-ATOM 6362 H REX 1 39.721 23.421 35.141 1.00 0.00 0 H
-ATOM 6363 H REX 1 38.551 24.531 35.431 1.00 0.00 0 H
-ATOM 6364 O REX 1 39.761 34.261 36.061 1.00 0.00 0 O
-ATOM 6365 H REX 1 39.461 34.831 36.821 1.00 0.00 0 H
-ATOM 6366 H REX 1 39.691 33.291 36.321 1.00 0.00 0 H
-ATOM 6367 O REX 1 1.971 23.621 20.531 1.00 0.00 0 O
-ATOM 6368 H REX 1 2.581 24.421 20.571 1.00 0.00 0 H
-ATOM 6369 H REX 1 1.021 23.931 20.601 1.00 0.00 0 H
-ATOM 6370 O REX 1 38.831 29.991 33.281 1.00 0.00 0 O
-ATOM 6371 H REX 1 39.051 29.381 34.041 1.00 0.00 0 H
-ATOM 6372 H REX 1 38.931 29.501 32.421 1.00 0.00 0 H
-ATOM 6373 O REX 1 38.071 31.201 28.841 1.00 0.00 0 O
-ATOM 6374 H REX 1 38.021 31.191 29.841 1.00 0.00 0 H
-ATOM 6375 H REX 1 37.241 30.791 28.461 1.00 0.00 0 H
-ATOM 6376 O REX 1 38.541 36.561 37.131 1.00 0.00 0 O
-ATOM 6377 H REX 1 38.131 35.821 37.661 1.00 0.00 0 H
-ATOM 6378 H REX 1 39.181 37.071 37.711 1.00 0.00 0 H
-ATOM 6379 O REX 1 39.871 21.881 25.821 1.00 0.00 0 O
-ATOM 6380 H REX 1 39.081 22.391 25.481 1.00 0.00 0 H
-ATOM 6381 H REX 1 39.781 21.731 26.801 1.00 0.00 0 H
-ATOM 6382 O REX 1 0.961 31.501 33.521 1.00 0.00 0 O
-ATOM 6383 H REX 1 0.831 32.431 33.181 1.00 0.00 0 H
-ATOM 6384 H REX 1 0.121 30.981 33.391 1.00 0.00 0 H
-ATOM 6385 O REX 1 39.791 32.101 21.521 1.00 0.00 0 O
-ATOM 6386 H REX 1 38.831 32.111 21.251 1.00 0.00 0 H
-ATOM 6387 H REX 1 39.911 32.631 22.361 1.00 0.00 0 H
-ATOM 6388 O REX 1 38.291 28.751 35.881 1.00 0.00 0 O
-ATOM 6389 H REX 1 37.521 28.421 36.421 1.00 0.00 0 H
-ATOM 6390 H REX 1 39.141 28.451 36.301 1.00 0.00 0 H
-ATOM 6391 O REX 1 37.991 22.071 18.951 1.00 0.00 0 O
-ATOM 6392 H REX 1 37.071 21.791 18.661 1.00 0.00 0 H
-ATOM 6393 H REX 1 38.301 22.841 18.391 1.00 0.00 0 H
-ATOM 6394 O REX 1 37.961 20.281 21.801 1.00 0.00 0 O
-ATOM 6395 H REX 1 37.791 21.111 21.261 1.00 0.00 0 H
-ATOM 6396 H REX 1 38.861 19.911 21.581 1.00 0.00 0 H
-ATOM 6397 O REX 1 1.141 36.031 34.221 1.00 0.00 0 O
-ATOM 6398 H REX 1 0.231 36.441 34.201 1.00 0.00 0 H
-ATOM 6399 H REX 1 1.071 35.091 34.541 1.00 0.00 0 H
-ATOM 6400 O REX 1 39.451 31.761 37.061 1.00 0.00 0 O
-ATOM 6401 H REX 1 38.801 31.031 36.851 1.00 0.00 0 H
-ATOM 6402 H REX 1 39.491 31.901 38.041 1.00 0.00 0 H
-ATOM 6403 O REX 1 38.031 31.021 25.151 1.00 0.00 0 O
-ATOM 6404 H REX 1 38.021 30.551 26.031 1.00 0.00 0 H
-ATOM 6405 H REX 1 38.851 30.741 24.641 1.00 0.00 0 H
-ATOM 6406 O REX 1 1.521 22.861 23.821 1.00 0.00 0 O
-ATOM 6407 H REX 1 1.821 22.141 23.201 1.00 0.00 0 H
-ATOM 6408 H REX 1 1.131 22.461 24.651 1.00 0.00 0 H
-ATOM 6409 O REX 1 0.411 24.091 31.421 1.00 0.00 0 O
-ATOM 6410 H REX 1 0.791 23.501 32.141 1.00 0.00 0 H
-ATOM 6411 H REX 1 0.811 23.831 30.541 1.00 0.00 0 H
-ATOM 6412 O REX 1 37.631 29.391 21.621 1.00 0.00 0 O
-ATOM 6413 H REX 1 38.621 29.281 21.531 1.00 0.00 0 H
-ATOM 6414 H REX 1 37.231 28.531 21.941 1.00 0.00 0 H
-ATOM 6415 O REX 1 39.541 24.901 38.371 1.00 0.00 0 O
-ATOM 6416 H REX 1 38.611 24.881 38.741 1.00 0.00 0 H
-ATOM 6417 H REX 1 39.551 24.511 37.451 1.00 0.00 0 H
-ATOM 6418 O REX 1 39.551 35.751 2.071 1.00 0.00 0 O
-ATOM 6419 H REX 1 39.891 36.521 2.611 1.00 0.00 0 H
-ATOM 6420 H REX 1 39.991 35.751 1.171 1.00 0.00 0 H
-ATOM 6421 O REX 1 37.511 34.581 38.411 1.00 0.00 0 O
-ATOM 6422 H REX 1 37.321 33.621 38.621 1.00 0.00 0 H
-ATOM 6423 H REX 1 37.181 35.161 39.161 1.00 0.00 0 H
-ATOM 6424 O REX 1 0.451 28.051 39.661 1.00 0.00 0 O
-ATOM 6425 H REX 1 1.271 28.441 39.241 1.00 0.00 0 H
-ATOM 6426 H REX 1 0.181 27.231 39.171 1.00 0.00 0 H
-ATOM 6427 O REX 1 1.881 36.051 0.471 1.00 0.00 0 O
-ATOM 6428 H REX 1 2.211 36.441 1.331 1.00 0.00 0 H
-ATOM 6429 H REX 1 2.641 35.981 39.821 1.00 0.00 0 H
-ATOM 6430 O REX 1 0.211 18.971 38.951 1.00 0.00 0 O
-ATOM 6431 H REX 1 0.701 19.811 38.741 1.00 0.00 0 H
-ATOM 6432 H REX 1 0.831 18.321 39.401 1.00 0.00 0 H
-ATOM 6433 O REX 1 2.121 32.471 38.981 1.00 0.00 0 O
-ATOM 6434 H REX 1 1.251 32.321 39.451 1.00 0.00 0 H
-ATOM 6435 H REX 1 1.951 32.731 38.031 1.00 0.00 0 H
-ATOM 6436 O REX 1 2.511 21.181 0.521 1.00 0.00 0 O
-ATOM 6437 H REX 1 2.781 20.591 39.771 1.00 0.00 0 H
-ATOM 6438 H REX 1 2.511 22.131 0.211 1.00 0.00 0 H
-ATOM 6439 O REX 1 37.321 31.881 39.241 1.00 0.00 0 O
-ATOM 6440 H REX 1 36.391 32.091 38.931 1.00 0.00 0 H
-ATOM 6441 H REX 1 37.421 30.891 39.371 1.00 0.00 0 H
-ATOM 6442 O REX 1 1.971 23.621 39.151 1.00 0.00 0 O
-ATOM 6443 H REX 1 2.581 24.421 39.191 1.00 0.00 0 H
-ATOM 6444 H REX 1 1.021 23.931 39.221 1.00 0.00 0 H
-ATOM 6445 O REX 1 39.791 32.101 0.141 1.00 0.00 0 O
-ATOM 6446 H REX 1 38.831 32.111 39.871 1.00 0.00 0 H
-ATOM 6447 H REX 1 39.911 32.631 0.981 1.00 0.00 0 H
-ATOM 6448 O REX 1 37.991 22.071 37.571 1.00 0.00 0 O
-ATOM 6449 H REX 1 37.071 21.791 37.281 1.00 0.00 0 H
-ATOM 6450 H REX 1 38.301 22.841 37.011 1.00 0.00 0 H
-ATOM 6451 O REX 1 37.631 29.391 0.241 1.00 0.00 0 O
-ATOM 6452 H REX 1 38.621 29.281 0.151 1.00 0.00 0 H
-ATOM 6453 H REX 1 37.231 28.531 0.561 1.00 0.00 0 H
-ATOM 6454 O REX 1 39.491 39.991 9.961 1.00 0.00 0 O
-ATOM 6455 H REX 1 39.841 39.821 10.881 1.00 0.00 0 H
-ATOM 6456 H REX 1 38.611 39.541 9.841 1.00 0.00 0 H
-ATOM 6457 O REX 1 37.431 0.921 6.470 1.00 0.00 0 O
-ATOM 6458 H REX 1 36.611 1.351 6.860 1.00 0.00 0 H
-ATOM 6459 H REX 1 37.151 0.191 5.840 1.00 0.00 0 H
-ATOM 6460 O REX 1 1.621 1.161 14.991 1.00 0.00 0 O
-ATOM 6461 H REX 1 2.441 0.601 15.081 1.00 0.00 0 H
-ATOM 6462 H REX 1 0.811 0.581 15.031 1.00 0.00 0 H
-ATOM 6463 O REX 1 2.741 39.201 8.850 1.00 0.00 0 O
-ATOM 6464 H REX 1 2.691 39.151 9.850 1.00 0.00 0 H
-ATOM 6465 H REX 1 2.761 0.161 8.560 1.00 0.00 0 H
-ATOM 6466 O REX 1 39.261 0.091 14.981 1.00 0.00 0 O
-ATOM 6467 H REX 1 38.461 0.691 14.851 1.00 0.00 0 H
-ATOM 6468 H REX 1 39.161 39.601 15.841 1.00 0.00 0 H
-ATOM 6469 O REX 1 2.631 37.881 5.120 1.00 0.00 0 O
-ATOM 6470 H REX 1 1.821 37.891 5.700 1.00 0.00 0 H
-ATOM 6471 H REX 1 2.661 38.711 4.570 1.00 0.00 0 H
-ATOM 6472 O REX 1 2.281 37.741 17.401 1.00 0.00 0 O
-ATOM 6473 H REX 1 1.861 37.171 16.701 1.00 0.00 0 H
-ATOM 6474 H REX 1 1.621 38.431 17.721 1.00 0.00 0 H
-ATOM 6475 O REX 1 0.311 39.371 12.311 1.00 0.00 0 O
-ATOM 6476 H REX 1 0.081 39.741 13.211 1.00 0.00 0 H
-ATOM 6477 H REX 1 0.011 38.421 12.251 1.00 0.00 0 H
-ATOM 6478 O REX 1 0.311 37.871 6.180 1.00 0.00 0 O
-ATOM 6479 H REX 1 0.201 38.811 6.510 1.00 0.00 0 H
-ATOM 6480 H REX 1 0.261 37.241 6.950 1.00 0.00 0 H
-ATOM 6481 O REX 1 39.871 0.501 7.200 1.00 0.00 0 O
-ATOM 6482 H REX 1 39.081 1.011 6.860 1.00 0.00 0 H
-ATOM 6483 H REX 1 39.781 0.351 8.180 1.00 0.00 0 H
-ATOM 6484 O REX 1 37.991 0.691 0.330 1.00 0.00 0 O
-ATOM 6485 H REX 1 37.071 0.411 0.040 1.00 0.00 0 H
-ATOM 6486 H REX 1 38.301 1.461 39.770 1.00 0.00 0 H
-ATOM 6487 O REX 1 37.961 38.901 3.180 1.00 0.00 0 O
-ATOM 6488 H REX 1 37.791 39.731 2.640 1.00 0.00 0 H
-ATOM 6489 H REX 1 38.861 38.531 2.960 1.00 0.00 0 H
-ATOM 6490 O REX 1 39.491 39.991 28.581 1.00 0.00 0 O
-ATOM 6491 H REX 1 39.841 39.821 29.501 1.00 0.00 0 H
-ATOM 6492 H REX 1 38.611 39.541 28.461 1.00 0.00 0 H
-ATOM 6493 O REX 1 37.431 0.921 25.091 1.00 0.00 0 O
-ATOM 6494 H REX 1 36.611 1.351 25.481 1.00 0.00 0 H
-ATOM 6495 H REX 1 37.151 0.191 24.461 1.00 0.00 0 H
-ATOM 6496 O REX 1 1.621 1.161 33.611 1.00 0.00 0 O
-ATOM 6497 H REX 1 2.441 0.601 33.701 1.00 0.00 0 H
-ATOM 6498 H REX 1 0.811 0.581 33.651 1.00 0.00 0 H
-ATOM 6499 O REX 1 2.741 39.201 27.471 1.00 0.00 0 O
-ATOM 6500 H REX 1 2.691 39.151 28.471 1.00 0.00 0 H
-ATOM 6501 H REX 1 2.761 0.161 27.181 1.00 0.00 0 H
-ATOM 6502 O REX 1 39.261 0.091 33.601 1.00 0.00 0 O
-ATOM 6503 H REX 1 38.461 0.691 33.471 1.00 0.00 0 H
-ATOM 6504 H REX 1 39.161 39.601 34.461 1.00 0.00 0 H
-ATOM 6505 O REX 1 2.631 37.881 23.741 1.00 0.00 0 O
-ATOM 6506 H REX 1 1.821 37.891 24.321 1.00 0.00 0 H
-ATOM 6507 H REX 1 2.661 38.711 23.191 1.00 0.00 0 H
-ATOM 6508 O REX 1 0.211 37.591 20.331 1.00 0.00 0 O
-ATOM 6509 H REX 1 0.701 38.431 20.121 1.00 0.00 0 H
-ATOM 6510 H REX 1 0.831 36.941 20.781 1.00 0.00 0 H
-ATOM 6511 O REX 1 2.281 37.741 36.021 1.00 0.00 0 O
-ATOM 6512 H REX 1 1.861 37.171 35.321 1.00 0.00 0 H
-ATOM 6513 H REX 1 1.621 38.431 36.341 1.00 0.00 0 H
-ATOM 6514 O REX 1 0.311 39.371 30.931 1.00 0.00 0 O
-ATOM 6515 H REX 1 0.081 39.741 31.831 1.00 0.00 0 H
-ATOM 6516 H REX 1 0.011 38.421 30.871 1.00 0.00 0 H
-ATOM 6517 O REX 1 0.311 37.871 24.801 1.00 0.00 0 O
-ATOM 6518 H REX 1 0.201 38.811 25.131 1.00 0.00 0 H
-ATOM 6519 H REX 1 0.261 37.241 25.571 1.00 0.00 0 H
-ATOM 6520 O REX 1 39.871 0.501 25.821 1.00 0.00 0 O
-ATOM 6521 H REX 1 39.081 1.011 25.481 1.00 0.00 0 H
-ATOM 6522 H REX 1 39.781 0.351 26.801 1.00 0.00 0 H
-ATOM 6523 O REX 1 37.991 0.691 18.951 1.00 0.00 0 O
-ATOM 6524 H REX 1 37.071 0.411 18.661 1.00 0.00 0 H
-ATOM 6525 H REX 1 38.301 1.461 18.391 1.00 0.00 0 H
-ATOM 6526 O REX 1 37.961 38.901 21.801 1.00 0.00 0 O
-ATOM 6527 H REX 1 37.791 39.731 21.261 1.00 0.00 0 H
-ATOM 6528 H REX 1 38.861 38.531 21.581 1.00 0.00 0 H
-ATOM 6529 O REX 1 2.631 37.881 2.361 1.00 0.00 0 O
-ATOM 6530 H REX 1 1.821 37.891 2.941 1.00 0.00 0 H
-ATOM 6531 H REX 1 2.661 38.711 1.811 1.00 0.00 0 H
-ATOM 6532 O REX 1 0.211 37.591 38.951 1.00 0.00 0 O
-ATOM 6533 H REX 1 0.701 38.431 38.741 1.00 0.00 0 H
-ATOM 6534 H REX 1 0.831 36.941 39.401 1.00 0.00 0 H
-ATOM 6535 O REX 1 2.511 39.801 0.521 1.00 0.00 0 O
-ATOM 6536 H REX 1 2.781 39.211 39.771 1.00 0.00 0 H
-ATOM 6537 H REX 1 2.511 0.751 0.211 1.00 0.00 0 H
-ATOM 6538 O REX 1 37.991 0.691 37.571 1.00 0.00 0 O
-ATOM 6539 H REX 1 37.071 0.411 37.281 1.00 0.00 0 H
-ATOM 6540 H REX 1 38.301 1.461 37.011 1.00 0.00 0 H
-CONECT 1 2 3
-CONECT 2 1
-CONECT 3 1
-CONECT 4 5 6
-CONECT 5 4
-CONECT 6 4
-CONECT 7 8 9
-CONECT 8 7
-CONECT 9 7
-CONECT 10 11 12
-CONECT 11 10
-CONECT 12 10
-CONECT 13 14 15
-CONECT 14 13
-CONECT 15 13
-CONECT 16 17 18
-CONECT 17 16
-CONECT 18 16
-CONECT 19 20 21
-CONECT 20 19
-CONECT 21 19
-CONECT 22 23 24
-CONECT 23 22
-CONECT 24 22
-CONECT 25 26 27
-CONECT 26 25
-CONECT 27 25
-CONECT 28 29 30
-CONECT 29 28
-CONECT 30 28
-CONECT 31 32 33
-CONECT 32 31
-CONECT 33 31
-CONECT 34 35 36
-CONECT 35 34
-CONECT 36 34
-CONECT 37 38 39
-CONECT 38 37
-CONECT 39 37
-CONECT 40 41 42
-CONECT 41 40
-CONECT 42 40
-CONECT 43 44 45
-CONECT 44 43
-CONECT 45 43
-CONECT 46 47 48
-CONECT 47 46
-CONECT 48 46
-CONECT 49 50 51
-CONECT 50 49
-CONECT 51 49
-CONECT 52 53 54
-CONECT 53 52
-CONECT 54 52
-CONECT 55 56 57
-CONECT 56 55
-CONECT 57 55
-CONECT 58 59 60
-CONECT 59 58
-CONECT 60 58
-CONECT 61 62 63
-CONECT 62 61
-CONECT 63 61
-CONECT 64 65 66
-CONECT 65 64
-CONECT 66 64
-CONECT 67 68 69
-CONECT 68 67
-CONECT 69 67
-CONECT 70 71 72
-CONECT 71 70
-CONECT 72 70
-CONECT 73 74 75
-CONECT 74 73
-CONECT 75 73
-CONECT 76 77 78
-CONECT 77 76
-CONECT 78 76
-CONECT 79 80 81
-CONECT 80 79
-CONECT 81 79
-CONECT 82 83 84
-CONECT 83 82
-CONECT 84 82
-CONECT 85 86 87
-CONECT 86 85
-CONECT 87 85
-CONECT 88 89 90
-CONECT 89 88
-CONECT 90 88
-CONECT 91 92 93
-CONECT 92 91
-CONECT 93 91
-CONECT 94 95 96
-CONECT 95 94
-CONECT 96 94
-CONECT 97 98 99
-CONECT 98 97
-CONECT 99 97
-CONECT 100 101 102
-CONECT 101 100
-CONECT 102 100
-CONECT 103 104 105
-CONECT 104 103
-CONECT 105 103
-CONECT 106 107 108
-CONECT 107 106
-CONECT 108 106
-CONECT 109 110 111
-CONECT 110 109
-CONECT 111 109
-CONECT 112 113 114
-CONECT 113 112
-CONECT 114 112
-CONECT 115 116 117
-CONECT 116 115
-CONECT 117 115
-CONECT 118 119 120
-CONECT 119 118
-CONECT 120 118
-CONECT 121 122 123
-CONECT 122 121
-CONECT 123 121
-CONECT 124 125 126
-CONECT 125 124
-CONECT 126 124
-CONECT 127 128 129
-CONECT 128 127
-CONECT 129 127
-CONECT 130 131 132
-CONECT 131 130
-CONECT 132 130
-CONECT 133 134 135
-CONECT 134 133
-CONECT 135 133
-CONECT 136 137 138
-CONECT 137 136
-CONECT 138 136
-CONECT 139 140 141
-CONECT 140 139
-CONECT 141 139
-CONECT 142 143 144
-CONECT 143 142
-CONECT 144 142
-CONECT 145 146 147
-CONECT 146 145
-CONECT 147 145
-CONECT 148 149 150
-CONECT 149 148
-CONECT 150 148
-CONECT 151 152 153
-CONECT 152 151
-CONECT 153 151
-CONECT 154 155 156
-CONECT 155 154
-CONECT 156 154
-CONECT 157 158 159
-CONECT 158 157
-CONECT 159 157
-CONECT 160 161 162
-CONECT 161 160
-CONECT 162 160
-CONECT 163 164 165
-CONECT 164 163
-CONECT 165 163
-CONECT 166 167 168
-CONECT 167 166
-CONECT 168 166
-CONECT 169 170 171
-CONECT 170 169
-CONECT 171 169
-CONECT 172 173 174
-CONECT 173 172
-CONECT 174 172
-CONECT 175 176 177
-CONECT 176 175
-CONECT 177 175
-CONECT 178 179 180
-CONECT 179 178
-CONECT 180 178
-CONECT 181 182 183
-CONECT 182 181
-CONECT 183 181
-CONECT 184 185 186
-CONECT 185 184
-CONECT 186 184
-CONECT 187 188 189
-CONECT 188 187
-CONECT 189 187
-CONECT 190 191 192
-CONECT 191 190
-CONECT 192 190
-CONECT 193 194 195
-CONECT 194 193
-CONECT 195 193
-CONECT 196 197 198
-CONECT 197 196
-CONECT 198 196
-CONECT 199 200 201
-CONECT 200 199
-CONECT 201 199
-CONECT 202 203 204
-CONECT 203 202
-CONECT 204 202
-CONECT 205 206 207
-CONECT 206 205
-CONECT 207 205
-CONECT 208 209 210
-CONECT 209 208
-CONECT 210 208
-CONECT 211 212 213
-CONECT 212 211
-CONECT 213 211
-CONECT 214 215 216
-CONECT 215 214
-CONECT 216 214
-CONECT 217 218 219
-CONECT 218 217
-CONECT 219 217
-CONECT 220 221 222
-CONECT 221 220
-CONECT 222 220
-CONECT 223 224 225
-CONECT 224 223
-CONECT 225 223
-CONECT 226 227 228
-CONECT 227 226
-CONECT 228 226
-CONECT 229 230 231
-CONECT 230 229
-CONECT 231 229
-CONECT 232 233 234
-CONECT 233 232
-CONECT 234 232
-CONECT 235 236 237
-CONECT 236 235
-CONECT 237 235
-CONECT 238 239 240
-CONECT 239 238
-CONECT 240 238
-CONECT 241 242 243
-CONECT 242 241
-CONECT 243 241
-CONECT 244 245 246
-CONECT 245 244
-CONECT 246 244
-CONECT 247 248 249
-CONECT 248 247
-CONECT 249 247
-CONECT 250 251 252
-CONECT 251 250
-CONECT 252 250
-CONECT 253 254 255
-CONECT 254 253
-CONECT 255 253
-CONECT 256 257 258
-CONECT 257 256
-CONECT 258 256
-CONECT 259 260 261
-CONECT 260 259
-CONECT 261 259
-CONECT 262 263 264
-CONECT 263 262
-CONECT 264 262
-CONECT 265 266 267
-CONECT 266 265
-CONECT 267 265
-CONECT 268 269 270
-CONECT 269 268
-CONECT 270 268
-CONECT 271 272 273
-CONECT 272 271
-CONECT 273 271
-CONECT 274 275 276
-CONECT 275 274
-CONECT 276 274
-CONECT 277 278 279
-CONECT 278 277
-CONECT 279 277
-CONECT 280 281 282
-CONECT 281 280
-CONECT 282 280
-CONECT 283 284 285
-CONECT 284 283
-CONECT 285 283
-CONECT 286 287 288
-CONECT 287 286
-CONECT 288 286
-CONECT 289 290 291
-CONECT 290 289
-CONECT 291 289
-CONECT 292 293 294
-CONECT 293 292
-CONECT 294 292
-CONECT 295 296 297
-CONECT 296 295
-CONECT 297 295
-CONECT 298 299 300
-CONECT 299 298
-CONECT 300 298
-CONECT 301 302 303
-CONECT 302 301
-CONECT 303 301
-CONECT 304 305 306
-CONECT 305 304
-CONECT 306 304
-CONECT 307 308 309
-CONECT 308 307
-CONECT 309 307
-CONECT 310 311 312
-CONECT 311 310
-CONECT 312 310
-CONECT 313 314 315
-CONECT 314 313
-CONECT 315 313
-CONECT 316 317 318
-CONECT 317 316
-CONECT 318 316
-CONECT 319 320 321
-CONECT 320 319
-CONECT 321 319
-CONECT 322 323 324
-CONECT 323 322
-CONECT 324 322
-CONECT 325 326 327
-CONECT 326 325
-CONECT 327 325
-CONECT 328 329 330
-CONECT 329 328
-CONECT 330 328
-CONECT 331 332 333
-CONECT 332 331
-CONECT 333 331
-CONECT 334 335 336
-CONECT 335 334
-CONECT 336 334
-CONECT 337 338 339
-CONECT 338 337
-CONECT 339 337
-CONECT 340 341 342
-CONECT 341 340
-CONECT 342 340
-CONECT 343 344 345
-CONECT 344 343
-CONECT 345 343
-CONECT 346 347 348
-CONECT 347 346
-CONECT 348 346
-CONECT 349 350 351
-CONECT 350 349
-CONECT 351 349
-CONECT 352 353 354
-CONECT 353 352
-CONECT 354 352
-CONECT 355 356 357
-CONECT 356 355
-CONECT 357 355
-CONECT 358 359 360
-CONECT 359 358
-CONECT 360 358
-CONECT 361 362 363
-CONECT 362 361
-CONECT 363 361
-CONECT 364 365 366
-CONECT 365 364
-CONECT 366 364
-CONECT 367 368 369
-CONECT 368 367
-CONECT 369 367
-CONECT 370 371 372
-CONECT 371 370
-CONECT 372 370
-CONECT 373 374 375
-CONECT 374 373
-CONECT 375 373
-CONECT 376 377 378
-CONECT 377 376
-CONECT 378 376
-CONECT 379 380 381
-CONECT 380 379
-CONECT 381 379
-CONECT 382 383 384
-CONECT 383 382
-CONECT 384 382
-CONECT 385 386 387
-CONECT 386 385
-CONECT 387 385
-CONECT 388 389 390
-CONECT 389 388
-CONECT 390 388
-CONECT 391 392 393
-CONECT 392 391
-CONECT 393 391
-CONECT 394 395 396
-CONECT 395 394
-CONECT 396 394
-CONECT 397 398 399
-CONECT 398 397
-CONECT 399 397
-CONECT 400 401 402
-CONECT 401 400
-CONECT 402 400
-CONECT 403 404 405
-CONECT 404 403
-CONECT 405 403
-CONECT 406 407 408
-CONECT 407 406
-CONECT 408 406
-CONECT 409 410 411
-CONECT 410 409
-CONECT 411 409
-CONECT 412 413 414
-CONECT 413 412
-CONECT 414 412
-CONECT 415 416 417
-CONECT 416 415
-CONECT 417 415
-CONECT 418 419 420
-CONECT 419 418
-CONECT 420 418
-CONECT 421 422 423
-CONECT 422 421
-CONECT 423 421
-CONECT 424 425 426
-CONECT 425 424
-CONECT 426 424
-CONECT 427 428 429
-CONECT 428 427
-CONECT 429 427
-CONECT 430 431 432
-CONECT 431 430
-CONECT 432 430
-CONECT 433 434 435
-CONECT 434 433
-CONECT 435 433
-CONECT 436 437 438
-CONECT 437 436
-CONECT 438 436
-CONECT 439 440 441
-CONECT 440 439
-CONECT 441 439
-CONECT 442 443 444
-CONECT 443 442
-CONECT 444 442
-CONECT 445 446 447
-CONECT 446 445
-CONECT 447 445
-CONECT 448 449 450
-CONECT 449 448
-CONECT 450 448
-CONECT 451 452 453
-CONECT 452 451
-CONECT 453 451
-CONECT 454 455 456
-CONECT 455 454
-CONECT 456 454
-CONECT 457 458 459
-CONECT 458 457
-CONECT 459 457
-CONECT 460 461 462
-CONECT 461 460
-CONECT 462 460
-CONECT 463 464 465
-CONECT 464 463
-CONECT 465 463
-CONECT 466 467 468
-CONECT 467 466
-CONECT 468 466
-CONECT 469 470 471
-CONECT 470 469
-CONECT 471 469
-CONECT 472 473 474
-CONECT 473 472
-CONECT 474 472
-CONECT 475 476 477
-CONECT 476 475
-CONECT 477 475
-CONECT 478 479 480
-CONECT 479 478
-CONECT 480 478
-CONECT 481 482 483
-CONECT 482 481
-CONECT 483 481
-CONECT 484 485 486
-CONECT 485 484
-CONECT 486 484
-CONECT 487 488 489
-CONECT 488 487
-CONECT 489 487
-CONECT 490 491 492
-CONECT 491 490
-CONECT 492 490
-CONECT 493 494 495
-CONECT 494 493
-CONECT 495 493
-CONECT 496 497 498
-CONECT 497 496
-CONECT 498 496
-CONECT 499 500 501
-CONECT 500 499
-CONECT 501 499
-CONECT 502 503 504
-CONECT 503 502
-CONECT 504 502
-CONECT 505 506 507
-CONECT 506 505
-CONECT 507 505
-CONECT 508 509 510
-CONECT 509 508
-CONECT 510 508
-CONECT 511 512 513
-CONECT 512 511
-CONECT 513 511
-CONECT 514 515 516
-CONECT 515 514
-CONECT 516 514
-CONECT 517 518 519
-CONECT 518 517
-CONECT 519 517
-CONECT 520 521 522
-CONECT 521 520
-CONECT 522 520
-CONECT 523 524 525
-CONECT 524 523
-CONECT 525 523
-CONECT 526 527 528
-CONECT 527 526
-CONECT 528 526
-CONECT 529 530 531
-CONECT 530 529
-CONECT 531 529
-CONECT 532 533 534
-CONECT 533 532
-CONECT 534 532
-CONECT 535 536 537
-CONECT 536 535
-CONECT 537 535
-CONECT 538 539 540
-CONECT 539 538
-CONECT 540 538
-CONECT 541 542 543
-CONECT 542 541
-CONECT 543 541
-CONECT 544 545 546
-CONECT 545 544
-CONECT 546 544
-CONECT 547 548 549
-CONECT 548 547
-CONECT 549 547
-CONECT 550 551 552
-CONECT 551 550
-CONECT 552 550
-CONECT 553 554 555
-CONECT 554 553
-CONECT 555 553
-CONECT 556 557 558
-CONECT 557 556
-CONECT 558 556
-CONECT 559 560 561
-CONECT 560 559
-CONECT 561 559
-CONECT 562 563 564
-CONECT 563 562
-CONECT 564 562
-CONECT 565 566 567
-CONECT 566 565
-CONECT 567 565
-CONECT 568 569 570
-CONECT 569 568
-CONECT 570 568
-CONECT 571 572 573
-CONECT 572 571
-CONECT 573 571
-CONECT 574 575 576
-CONECT 575 574
-CONECT 576 574
-CONECT 577 578 579
-CONECT 578 577
-CONECT 579 577
-CONECT 580 581 582
-CONECT 581 580
-CONECT 582 580
-CONECT 583 584 585
-CONECT 584 583
-CONECT 585 583
-CONECT 586 587 588
-CONECT 587 586
-CONECT 588 586
-CONECT 589 590 591
-CONECT 590 589
-CONECT 591 589
-CONECT 592 593 594
-CONECT 593 592
-CONECT 594 592
-CONECT 595 596 597
-CONECT 596 595
-CONECT 597 595
-CONECT 598 599 600
-CONECT 599 598
-CONECT 600 598
-CONECT 601 602 603
-CONECT 602 601
-CONECT 603 601
-CONECT 604 605 606
-CONECT 605 604
-CONECT 606 604
-CONECT 607 608 609
-CONECT 608 607
-CONECT 609 607
-CONECT 610 611 612
-CONECT 611 610
-CONECT 612 610
-CONECT 613 614 615
-CONECT 614 613
-CONECT 615 613
-CONECT 616 617 618
-CONECT 617 616
-CONECT 618 616
-CONECT 619 620 621
-CONECT 620 619
-CONECT 621 619
-CONECT 622 623 624
-CONECT 623 622
-CONECT 624 622
-CONECT 625 626 627
-CONECT 626 625
-CONECT 627 625
-CONECT 628 629 630
-CONECT 629 628
-CONECT 630 628
-CONECT 631 632 633
-CONECT 632 631
-CONECT 633 631
-CONECT 634 635 636
-CONECT 635 634
-CONECT 636 634
-CONECT 637 638 639
-CONECT 638 637
-CONECT 639 637
-CONECT 640 641 642
-CONECT 641 640
-CONECT 642 640
-CONECT 643 644 645
-CONECT 644 643
-CONECT 645 643
-CONECT 646 647 648
-CONECT 647 646
-CONECT 648 646
-CONECT 649 650 651
-CONECT 650 649
-CONECT 651 649
-CONECT 652 653 654
-CONECT 653 652
-CONECT 654 652
-CONECT 655 656 657
-CONECT 656 655
-CONECT 657 655
-CONECT 658 659 660
-CONECT 659 658
-CONECT 660 658
-CONECT 661 662 663
-CONECT 662 661
-CONECT 663 661
-CONECT 664 665 666
-CONECT 665 664
-CONECT 666 664
-CONECT 667 668 669
-CONECT 668 667
-CONECT 669 667
-CONECT 670 671 672
-CONECT 671 670
-CONECT 672 670
-CONECT 673 674 675
-CONECT 674 673
-CONECT 675 673
-CONECT 676 677 678
-CONECT 677 676
-CONECT 678 676
-CONECT 679 680 681
-CONECT 680 679
-CONECT 681 679
-CONECT 682 683 684
-CONECT 683 682
-CONECT 684 682
-CONECT 685 686 687
-CONECT 686 685
-CONECT 687 685
-CONECT 688 689 690
-CONECT 689 688
-CONECT 690 688
-CONECT 691 692 693
-CONECT 692 691
-CONECT 693 691
-CONECT 694 695 696
-CONECT 695 694
-CONECT 696 694
-CONECT 697 698 699
-CONECT 698 697
-CONECT 699 697
-CONECT 700 701 702
-CONECT 701 700
-CONECT 702 700
-CONECT 703 704 705
-CONECT 704 703
-CONECT 705 703
-CONECT 706 707 708
-CONECT 707 706
-CONECT 708 706
-CONECT 709 710 711
-CONECT 710 709
-CONECT 711 709
-CONECT 712 713 714
-CONECT 713 712
-CONECT 714 712
-CONECT 715 716 717
-CONECT 716 715
-CONECT 717 715
-CONECT 718 719 720
-CONECT 719 718
-CONECT 720 718
-CONECT 721 722 723
-CONECT 722 721
-CONECT 723 721
-CONECT 724 725 726
-CONECT 725 724
-CONECT 726 724
-CONECT 727 728 729
-CONECT 728 727
-CONECT 729 727
-CONECT 730 731 732
-CONECT 731 730
-CONECT 732 730
-CONECT 733 734 735
-CONECT 734 733
-CONECT 735 733
-CONECT 736 737 738
-CONECT 737 736
-CONECT 738 736
-CONECT 739 740 741
-CONECT 740 739
-CONECT 741 739
-CONECT 742 743 744
-CONECT 743 742
-CONECT 744 742
-CONECT 745 746 747
-CONECT 746 745
-CONECT 747 745
-CONECT 748 749 750
-CONECT 749 748
-CONECT 750 748
-CONECT 751 752 753
-CONECT 752 751
-CONECT 753 751
-CONECT 754 755 756
-CONECT 755 754
-CONECT 756 754
-CONECT 757 758 759
-CONECT 758 757
-CONECT 759 757
-CONECT 760 761 762
-CONECT 761 760
-CONECT 762 760
-CONECT 763 764 765
-CONECT 764 763
-CONECT 765 763
-CONECT 766 767 768
-CONECT 767 766
-CONECT 768 766
-CONECT 769 770 771
-CONECT 770 769
-CONECT 771 769
-CONECT 772 773 774
-CONECT 773 772
-CONECT 774 772
-CONECT 775 776 777
-CONECT 776 775
-CONECT 777 775
-CONECT 778 779 780
-CONECT 779 778
-CONECT 780 778
-CONECT 781 782 783
-CONECT 782 781
-CONECT 783 781
-CONECT 784 785 786
-CONECT 785 784
-CONECT 786 784
-CONECT 787 788 789
-CONECT 788 787
-CONECT 789 787
-CONECT 790 791 792
-CONECT 791 790
-CONECT 792 790
-CONECT 793 794 795
-CONECT 794 793
-CONECT 795 793
-CONECT 796 797 798
-CONECT 797 796
-CONECT 798 796
-CONECT 799 800 801
-CONECT 800 799
-CONECT 801 799
-CONECT 802 803 804
-CONECT 803 802
-CONECT 804 802
-CONECT 805 806 807
-CONECT 806 805
-CONECT 807 805
-CONECT 808 809 810
-CONECT 809 808
-CONECT 810 808
-CONECT 811 812 813
-CONECT 812 811
-CONECT 813 811
-CONECT 814 815 816
-CONECT 815 814
-CONECT 816 814
-CONECT 817 818 819
-CONECT 818 817
-CONECT 819 817
-CONECT 820 821 822
-CONECT 821 820
-CONECT 822 820
-CONECT 823 824 825
-CONECT 824 823
-CONECT 825 823
-CONECT 826 827 828
-CONECT 827 826
-CONECT 828 826
-CONECT 829 830 831
-CONECT 830 829
-CONECT 831 829
-CONECT 832 833 834
-CONECT 833 832
-CONECT 834 832
-CONECT 835 836 837
-CONECT 836 835
-CONECT 837 835
-CONECT 838 839 840
-CONECT 839 838
-CONECT 840 838
-CONECT 841 842 843
-CONECT 842 841
-CONECT 843 841
-CONECT 844 845 846
-CONECT 845 844
-CONECT 846 844
-CONECT 847 848 849
-CONECT 848 847
-CONECT 849 847
-CONECT 850 851 852
-CONECT 851 850
-CONECT 852 850
-CONECT 853 854 855
-CONECT 854 853
-CONECT 855 853
-CONECT 856 857 858
-CONECT 857 856
-CONECT 858 856
-CONECT 859 860 861
-CONECT 860 859
-CONECT 861 859
-CONECT 862 863 864
-CONECT 863 862
-CONECT 864 862
-CONECT 865 866 867
-CONECT 866 865
-CONECT 867 865
-CONECT 868 869 870
-CONECT 869 868
-CONECT 870 868
-CONECT 871 872 873
-CONECT 872 871
-CONECT 873 871
-CONECT 874 875 876
-CONECT 875 874
-CONECT 876 874
-CONECT 877 878 879
-CONECT 878 877
-CONECT 879 877
-CONECT 880 881 882
-CONECT 881 880
-CONECT 882 880
-CONECT 883 884 885
-CONECT 884 883
-CONECT 885 883
-CONECT 886 887 888
-CONECT 887 886
-CONECT 888 886
-CONECT 889 890 891
-CONECT 890 889
-CONECT 891 889
-CONECT 892 893 894
-CONECT 893 892
-CONECT 894 892
-CONECT 895 896 897
-CONECT 896 895
-CONECT 897 895
-CONECT 898 899 900
-CONECT 899 898
-CONECT 900 898
-CONECT 901 902 903
-CONECT 902 901
-CONECT 903 901
-CONECT 904 905 906
-CONECT 905 904
-CONECT 906 904
-CONECT 907 908 909
-CONECT 908 907
-CONECT 909 907
-CONECT 910 911 912
-CONECT 911 910
-CONECT 912 910
-CONECT 913 914 915
-CONECT 914 913
-CONECT 915 913
-CONECT 916 917 918
-CONECT 917 916
-CONECT 918 916
-CONECT 919 920 921
-CONECT 920 919
-CONECT 921 919
-CONECT 922 923 924
-CONECT 923 922
-CONECT 924 922
-CONECT 925 926 927
-CONECT 926 925
-CONECT 927 925
-CONECT 928 929 930
-CONECT 929 928
-CONECT 930 928
-CONECT 931 932 933
-CONECT 932 931
-CONECT 933 931
-CONECT 934 935 936
-CONECT 935 934
-CONECT 936 934
-CONECT 937 938 939
-CONECT 938 937
-CONECT 939 937
-CONECT 940 941 942
-CONECT 941 940
-CONECT 942 940
-CONECT 943 944 945
-CONECT 944 943
-CONECT 945 943
-CONECT 946 947 948
-CONECT 947 946
-CONECT 948 946
-CONECT 949 950 951
-CONECT 950 949
-CONECT 951 949
-CONECT 952 953 954
-CONECT 953 952
-CONECT 954 952
-CONECT 955 956 957
-CONECT 956 955
-CONECT 957 955
-CONECT 958 959 960
-CONECT 959 958
-CONECT 960 958
-CONECT 961 962 963
-CONECT 962 961
-CONECT 963 961
-CONECT 964 965 966
-CONECT 965 964
-CONECT 966 964
-CONECT 967 968 969
-CONECT 968 967
-CONECT 969 967
-CONECT 970 971 972
-CONECT 971 970
-CONECT 972 970
-CONECT 973 974 975
-CONECT 974 973
-CONECT 975 973
-CONECT 976 977 978
-CONECT 977 976
-CONECT 978 976
-CONECT 979 980 981
-CONECT 980 979
-CONECT 981 979
-CONECT 982 983 984
-CONECT 983 982
-CONECT 984 982
-CONECT 985 986 987
-CONECT 986 985
-CONECT 987 985
-CONECT 988 989 990
-CONECT 989 988
-CONECT 990 988
-CONECT 991 992 993
-CONECT 992 991
-CONECT 993 991
-CONECT 994 995 996
-CONECT 995 994
-CONECT 996 994
-CONECT 997 998 999
-CONECT 998 997
-CONECT 999 997
-CONECT 1000 1001 1002
-CONECT 1001 1000
-CONECT 1002 1000
-CONECT 1003 1004 1005
-CONECT 1004 1003
-CONECT 1005 1003
-CONECT 1006 1007 1008
-CONECT 1007 1006
-CONECT 1008 1006
-CONECT 1009 1010 1011
-CONECT 1010 1009
-CONECT 1011 1009
-CONECT 1012 1013 1014
-CONECT 1013 1012
-CONECT 1014 1012
-CONECT 1015 1016 1017
-CONECT 1016 1015
-CONECT 1017 1015
-CONECT 1018 1019 1020
-CONECT 1019 1018
-CONECT 1020 1018
-CONECT 1021 1022 1023
-CONECT 1022 1021
-CONECT 1023 1021
-CONECT 1024 1025 1026
-CONECT 1025 1024
-CONECT 1026 1024
-CONECT 1027 1028 1029
-CONECT 1028 1027
-CONECT 1029 1027
-CONECT 1030 1031 1032
-CONECT 1031 1030
-CONECT 1032 1030
-CONECT 1033 1034 1035
-CONECT 1034 1033
-CONECT 1035 1033
-CONECT 1036 1037 1038
-CONECT 1037 1036
-CONECT 1038 1036
-CONECT 1039 1040 1041
-CONECT 1040 1039
-CONECT 1041 1039
-CONECT 1042 1043 1044
-CONECT 1043 1042
-CONECT 1044 1042
-CONECT 1045 1046 1047
-CONECT 1046 1045
-CONECT 1047 1045
-CONECT 1048 1049 1050
-CONECT 1049 1048
-CONECT 1050 1048
-CONECT 1051 1052 1053
-CONECT 1052 1051
-CONECT 1053 1051
-CONECT 1054 1055 1056
-CONECT 1055 1054
-CONECT 1056 1054
-CONECT 1057 1058 1059
-CONECT 1058 1057
-CONECT 1059 1057
-CONECT 1060 1061 1062
-CONECT 1061 1060
-CONECT 1062 1060
-CONECT 1063 1064 1065
-CONECT 1064 1063
-CONECT 1065 1063
-CONECT 1066 1067 1068
-CONECT 1067 1066
-CONECT 1068 1066
-CONECT 1069 1070 1071
-CONECT 1070 1069
-CONECT 1071 1069
-CONECT 1072 1073 1074
-CONECT 1073 1072
-CONECT 1074 1072
-CONECT 1075 1076 1077
-CONECT 1076 1075
-CONECT 1077 1075
-CONECT 1078 1079 1080
-CONECT 1079 1078
-CONECT 1080 1078
-CONECT 1081 1082 1083
-CONECT 1082 1081
-CONECT 1083 1081
-CONECT 1084 1085 1086
-CONECT 1085 1084
-CONECT 1086 1084
-CONECT 1087 1088 1089
-CONECT 1088 1087
-CONECT 1089 1087
-CONECT 1090 1091 1092
-CONECT 1091 1090
-CONECT 1092 1090
-CONECT 1093 1094 1095
-CONECT 1094 1093
-CONECT 1095 1093
-CONECT 1096 1097 1098
-CONECT 1097 1096
-CONECT 1098 1096
-CONECT 1099 1100 1101
-CONECT 1100 1099
-CONECT 1101 1099
-CONECT 1102 1103 1104
-CONECT 1103 1102
-CONECT 1104 1102
-CONECT 1105 1106 1107
-CONECT 1106 1105
-CONECT 1107 1105
-CONECT 1108 1109 1110
-CONECT 1109 1108
-CONECT 1110 1108
-CONECT 1111 1112 1113
-CONECT 1112 1111
-CONECT 1113 1111
-CONECT 1114 1115 1116
-CONECT 1115 1114
-CONECT 1116 1114
-CONECT 1117 1118 1119
-CONECT 1118 1117
-CONECT 1119 1117
-CONECT 1120 1121 1122
-CONECT 1121 1120
-CONECT 1122 1120
-CONECT 1123 1124 1125
-CONECT 1124 1123
-CONECT 1125 1123
-CONECT 1126 1127 1128
-CONECT 1127 1126
-CONECT 1128 1126
-CONECT 1129 1130 1131
-CONECT 1130 1129
-CONECT 1131 1129
-CONECT 1132 1133 1134
-CONECT 1133 1132
-CONECT 1134 1132
-CONECT 1135 1136 1137
-CONECT 1136 1135
-CONECT 1137 1135
-CONECT 1138 1139 1140
-CONECT 1139 1138
-CONECT 1140 1138
-CONECT 1141 1142 1143
-CONECT 1142 1141
-CONECT 1143 1141
-CONECT 1144 1145 1146
-CONECT 1145 1144
-CONECT 1146 1144
-CONECT 1147 1148 1149
-CONECT 1148 1147
-CONECT 1149 1147
-CONECT 1150 1151 1152
-CONECT 1151 1150
-CONECT 1152 1150
-CONECT 1153 1154 1155
-CONECT 1154 1153
-CONECT 1155 1153
-CONECT 1156 1157 1158
-CONECT 1157 1156
-CONECT 1158 1156
-CONECT 1159 1160 1161
-CONECT 1160 1159
-CONECT 1161 1159
-CONECT 1162 1163 1164
-CONECT 1163 1162
-CONECT 1164 1162
-CONECT 1165 1166 1167
-CONECT 1166 1165
-CONECT 1167 1165
-CONECT 1168 1169 1170
-CONECT 1169 1168
-CONECT 1170 1168
-CONECT 1171 1172 1173
-CONECT 1172 1171
-CONECT 1173 1171
-CONECT 1174 1175 1176
-CONECT 1175 1174
-CONECT 1176 1174
-CONECT 1177 1178 1179
-CONECT 1178 1177
-CONECT 1179 1177
-CONECT 1180 1181 1182
-CONECT 1181 1180
-CONECT 1182 1180
-CONECT 1183 1184 1185
-CONECT 1184 1183
-CONECT 1185 1183
-CONECT 1186 1187 1188
-CONECT 1187 1186
-CONECT 1188 1186
-CONECT 1189 1190 1191
-CONECT 1190 1189
-CONECT 1191 1189
-CONECT 1192 1193 1194
-CONECT 1193 1192
-CONECT 1194 1192
-CONECT 1195 1196 1197
-CONECT 1196 1195
-CONECT 1197 1195
-CONECT 1198 1199 1200
-CONECT 1199 1198
-CONECT 1200 1198
-CONECT 1201 1202 1203
-CONECT 1202 1201
-CONECT 1203 1201
-CONECT 1204 1205 1206
-CONECT 1205 1204
-CONECT 1206 1204
-CONECT 1207 1208 1209
-CONECT 1208 1207
-CONECT 1209 1207
-CONECT 1210 1211 1212
-CONECT 1211 1210
-CONECT 1212 1210
-CONECT 1213 1214 1215
-CONECT 1214 1213
-CONECT 1215 1213
-CONECT 1216 1217 1218
-CONECT 1217 1216
-CONECT 1218 1216
-CONECT 1219 1220 1221
-CONECT 1220 1219
-CONECT 1221 1219
-CONECT 1222 1223 1224
-CONECT 1223 1222
-CONECT 1224 1222
-CONECT 1225 1226 1227
-CONECT 1226 1225
-CONECT 1227 1225
-CONECT 1228 1229 1230
-CONECT 1229 1228
-CONECT 1230 1228
-CONECT 1231 1232 1233
-CONECT 1232 1231
-CONECT 1233 1231
-CONECT 1234 1235 1236
-CONECT 1235 1234
-CONECT 1236 1234
-CONECT 1237 1238 1239
-CONECT 1238 1237
-CONECT 1239 1237
-CONECT 1240 1241 1242
-CONECT 1241 1240
-CONECT 1242 1240
-CONECT 1243 1244 1245
-CONECT 1244 1243
-CONECT 1245 1243
-CONECT 1246 1247 1248
-CONECT 1247 1246
-CONECT 1248 1246
-CONECT 1249 1250 1251
-CONECT 1250 1249
-CONECT 1251 1249
-CONECT 1252 1253 1254
-CONECT 1253 1252
-CONECT 1254 1252
-CONECT 1255 1256 1257
-CONECT 1256 1255
-CONECT 1257 1255
-CONECT 1258 1259 1260
-CONECT 1259 1258
-CONECT 1260 1258
-CONECT 1261 1262 1263
-CONECT 1262 1261
-CONECT 1263 1261
-CONECT 1264 1265 1266
-CONECT 1265 1264
-CONECT 1266 1264
-CONECT 1267 1268 1269
-CONECT 1268 1267
-CONECT 1269 1267
-CONECT 1270 1271 1272
-CONECT 1271 1270
-CONECT 1272 1270
-CONECT 1273 1274 1275
-CONECT 1274 1273
-CONECT 1275 1273
-CONECT 1276 1277 1278
-CONECT 1277 1276
-CONECT 1278 1276
-CONECT 1279 1280 1281
-CONECT 1280 1279
-CONECT 1281 1279
-CONECT 1282 1283 1284
-CONECT 1283 1282
-CONECT 1284 1282
-CONECT 1285 1286 1287
-CONECT 1286 1285
-CONECT 1287 1285
-CONECT 1288 1289 1290
-CONECT 1289 1288
-CONECT 1290 1288
-CONECT 1291 1292 1293
-CONECT 1292 1291
-CONECT 1293 1291
-CONECT 1294 1295 1296
-CONECT 1295 1294
-CONECT 1296 1294
-CONECT 1297 1298 1299
-CONECT 1298 1297
-CONECT 1299 1297
-CONECT 1300 1301 1302
-CONECT 1301 1300
-CONECT 1302 1300
-CONECT 1303 1304 1305
-CONECT 1304 1303
-CONECT 1305 1303
-CONECT 1306 1307 1308
-CONECT 1307 1306
-CONECT 1308 1306
-CONECT 1309 1310 1311
-CONECT 1310 1309
-CONECT 1311 1309
-CONECT 1312 1313 1314
-CONECT 1313 1312
-CONECT 1314 1312
-CONECT 1315 1316 1317
-CONECT 1316 1315
-CONECT 1317 1315
-CONECT 1318 1319 1320
-CONECT 1319 1318
-CONECT 1320 1318
-CONECT 1321 1322 1323
-CONECT 1322 1321
-CONECT 1323 1321
-CONECT 1324 1325 1326
-CONECT 1325 1324
-CONECT 1326 1324
-CONECT 1327 1328 1329
-CONECT 1328 1327
-CONECT 1329 1327
-CONECT 1330 1331 1332
-CONECT 1331 1330
-CONECT 1332 1330
-CONECT 1333 1334 1335
-CONECT 1334 1333
-CONECT 1335 1333
-CONECT 1336 1337 1338
-CONECT 1337 1336
-CONECT 1338 1336
-CONECT 1339 1340 1341
-CONECT 1340 1339
-CONECT 1341 1339
-CONECT 1342 1343 1344
-CONECT 1343 1342
-CONECT 1344 1342
-CONECT 1345 1346 1347
-CONECT 1346 1345
-CONECT 1347 1345
-CONECT 1348 1349 1350
-CONECT 1349 1348
-CONECT 1350 1348
-CONECT 1351 1352 1353
-CONECT 1352 1351
-CONECT 1353 1351
-CONECT 1354 1355 1356
-CONECT 1355 1354
-CONECT 1356 1354
-CONECT 1357 1358 1359
-CONECT 1358 1357
-CONECT 1359 1357
-CONECT 1360 1361 1362
-CONECT 1361 1360
-CONECT 1362 1360
-CONECT 1363 1364 1365
-CONECT 1364 1363
-CONECT 1365 1363
-CONECT 1366 1367 1368
-CONECT 1367 1366
-CONECT 1368 1366
-CONECT 1369 1370 1371
-CONECT 1370 1369
-CONECT 1371 1369
-CONECT 1372 1373 1374
-CONECT 1373 1372
-CONECT 1374 1372
-CONECT 1375 1376 1377
-CONECT 1376 1375
-CONECT 1377 1375
-CONECT 1378 1379 1380
-CONECT 1379 1378
-CONECT 1380 1378
-CONECT 1381 1382 1383
-CONECT 1382 1381
-CONECT 1383 1381
-CONECT 1384 1385 1386
-CONECT 1385 1384
-CONECT 1386 1384
-CONECT 1387 1388 1389
-CONECT 1388 1387
-CONECT 1389 1387
-CONECT 1390 1391 1392
-CONECT 1391 1390
-CONECT 1392 1390
-CONECT 1393 1394 1395
-CONECT 1394 1393
-CONECT 1395 1393
-CONECT 1396 1397 1398
-CONECT 1397 1396
-CONECT 1398 1396
-CONECT 1399 1400 1401
-CONECT 1400 1399
-CONECT 1401 1399
-CONECT 1402 1403 1404
-CONECT 1403 1402
-CONECT 1404 1402
-CONECT 1405 1406 1407
-CONECT 1406 1405
-CONECT 1407 1405
-CONECT 1408 1409 1410
-CONECT 1409 1408
-CONECT 1410 1408
-CONECT 1411 1412 1413
-CONECT 1412 1411
-CONECT 1413 1411
-CONECT 1414 1415 1416
-CONECT 1415 1414
-CONECT 1416 1414
-CONECT 1417 1418 1419
-CONECT 1418 1417
-CONECT 1419 1417
-CONECT 1420 1421 1422
-CONECT 1421 1420
-CONECT 1422 1420
-CONECT 1423 1424 1425
-CONECT 1424 1423
-CONECT 1425 1423
-CONECT 1426 1427 1428
-CONECT 1427 1426
-CONECT 1428 1426
-CONECT 1429 1430 1431
-CONECT 1430 1429
-CONECT 1431 1429
-CONECT 1432 1433 1434
-CONECT 1433 1432
-CONECT 1434 1432
-CONECT 1435 1436 1437
-CONECT 1436 1435
-CONECT 1437 1435
-CONECT 1438 1439 1440
-CONECT 1439 1438
-CONECT 1440 1438
-CONECT 1441 1442 1443
-CONECT 1442 1441
-CONECT 1443 1441
-CONECT 1444 1445 1446
-CONECT 1445 1444
-CONECT 1446 1444
-CONECT 1447 1448 1449
-CONECT 1448 1447
-CONECT 1449 1447
-CONECT 1450 1451 1452
-CONECT 1451 1450
-CONECT 1452 1450
-CONECT 1453 1454 1455
-CONECT 1454 1453
-CONECT 1455 1453
-CONECT 1456 1457 1458
-CONECT 1457 1456
-CONECT 1458 1456
-CONECT 1459 1460 1461
-CONECT 1460 1459
-CONECT 1461 1459
-CONECT 1462 1463 1464
-CONECT 1463 1462
-CONECT 1464 1462
-CONECT 1465 1466 1467
-CONECT 1466 1465
-CONECT 1467 1465
-CONECT 1468 1469 1470
-CONECT 1469 1468
-CONECT 1470 1468
-CONECT 1471 1472 1473
-CONECT 1472 1471
-CONECT 1473 1471
-CONECT 1474 1475 1476
-CONECT 1475 1474
-CONECT 1476 1474
-CONECT 1477 1478 1479
-CONECT 1478 1477
-CONECT 1479 1477
-CONECT 1480 1481 1482
-CONECT 1481 1480
-CONECT 1482 1480
-CONECT 1483 1484 1485
-CONECT 1484 1483
-CONECT 1485 1483
-CONECT 1486 1487 1488
-CONECT 1487 1486
-CONECT 1488 1486
-CONECT 1489 1490 1491
-CONECT 1490 1489
-CONECT 1491 1489
-CONECT 1492 1493 1494
-CONECT 1493 1492
-CONECT 1494 1492
-CONECT 1495 1496 1497
-CONECT 1496 1495
-CONECT 1497 1495
-CONECT 1498 1499 1500
-CONECT 1499 1498
-CONECT 1500 1498
-CONECT 1501 1502 1503
-CONECT 1502 1501
-CONECT 1503 1501
-CONECT 1504 1505 1506
-CONECT 1505 1504
-CONECT 1506 1504
-CONECT 1507 1508 1509
-CONECT 1508 1507
-CONECT 1509 1507
-CONECT 1510 1511 1512
-CONECT 1511 1510
-CONECT 1512 1510
-CONECT 1513 1514 1515
-CONECT 1514 1513
-CONECT 1515 1513
-CONECT 1516 1517 1518
-CONECT 1517 1516
-CONECT 1518 1516
-CONECT 1519 1520 1521
-CONECT 1520 1519
-CONECT 1521 1519
-CONECT 1522 1523 1524
-CONECT 1523 1522
-CONECT 1524 1522
-CONECT 1525 1526 1527
-CONECT 1526 1525
-CONECT 1527 1525
-CONECT 1528 1529 1530
-CONECT 1529 1528
-CONECT 1530 1528
-CONECT 1531 1532 1533
-CONECT 1532 1531
-CONECT 1533 1531
-CONECT 1534 1535 1536
-CONECT 1535 1534
-CONECT 1536 1534
-CONECT 1537 1538 1539
-CONECT 1538 1537
-CONECT 1539 1537
-CONECT 1540 1541 1542
-CONECT 1541 1540
-CONECT 1542 1540
-CONECT 1543 1544 1545
-CONECT 1544 1543
-CONECT 1545 1543
-CONECT 1546 1547 1548
-CONECT 1547 1546
-CONECT 1548 1546
-CONECT 1549 1550 1551
-CONECT 1550 1549
-CONECT 1551 1549
-CONECT 1552 1553 1554
-CONECT 1553 1552
-CONECT 1554 1552
-CONECT 1555 1556 1557
-CONECT 1556 1555
-CONECT 1557 1555
-CONECT 1558 1559 1560
-CONECT 1559 1558
-CONECT 1560 1558
-CONECT 1561 1562 1563
-CONECT 1562 1561
-CONECT 1563 1561
-CONECT 1564 1565 1566
-CONECT 1565 1564
-CONECT 1566 1564
-CONECT 1567 1568 1569
-CONECT 1568 1567
-CONECT 1569 1567
-CONECT 1570 1571 1572
-CONECT 1571 1570
-CONECT 1572 1570
-CONECT 1573 1574 1575
-CONECT 1574 1573
-CONECT 1575 1573
-CONECT 1576 1577 1578
-CONECT 1577 1576
-CONECT 1578 1576
-CONECT 1579 1580 1581
-CONECT 1580 1579
-CONECT 1581 1579
-CONECT 1582 1583 1584
-CONECT 1583 1582
-CONECT 1584 1582
-CONECT 1585 1586 1587
-CONECT 1586 1585
-CONECT 1587 1585
-CONECT 1588 1589 1590
-CONECT 1589 1588
-CONECT 1590 1588
-CONECT 1591 1592 1593
-CONECT 1592 1591
-CONECT 1593 1591
-CONECT 1594 1595 1596
-CONECT 1595 1594
-CONECT 1596 1594
-CONECT 1597 1598 1599
-CONECT 1598 1597
-CONECT 1599 1597
-CONECT 1600 1601 1602
-CONECT 1601 1600
-CONECT 1602 1600
-CONECT 1603 1604 1605
-CONECT 1604 1603
-CONECT 1605 1603
-CONECT 1606 1607 1608
-CONECT 1607 1606
-CONECT 1608 1606
-CONECT 1609 1610 1611
-CONECT 1610 1609
-CONECT 1611 1609
-CONECT 1612 1613 1614
-CONECT 1613 1612
-CONECT 1614 1612
-CONECT 1615 1616 1617
-CONECT 1616 1615
-CONECT 1617 1615
-CONECT 1618 1619 1620
-CONECT 1619 1618
-CONECT 1620 1618
-CONECT 1621 1622 1623
-CONECT 1622 1621
-CONECT 1623 1621
-CONECT 1624 1625 1626
-CONECT 1625 1624
-CONECT 1626 1624
-CONECT 1627 1628 1629
-CONECT 1628 1627
-CONECT 1629 1627
-CONECT 1630 1631 1632
-CONECT 1631 1630
-CONECT 1632 1630
-CONECT 1633 1634 1635
-CONECT 1634 1633
-CONECT 1635 1633
-CONECT 1636 1637 1638
-CONECT 1637 1636
-CONECT 1638 1636
-CONECT 1639 1640 1641
-CONECT 1640 1639
-CONECT 1641 1639
-CONECT 1642 1643 1644
-CONECT 1643 1642
-CONECT 1644 1642
-CONECT 1645 1646 1647
-CONECT 1646 1645
-CONECT 1647 1645
-CONECT 1648 1649 1650
-CONECT 1649 1648
-CONECT 1650 1648
-CONECT 1651 1652 1653
-CONECT 1652 1651
-CONECT 1653 1651
-CONECT 1654 1655 1656
-CONECT 1655 1654
-CONECT 1656 1654
-CONECT 1657 1658 1659
-CONECT 1658 1657
-CONECT 1659 1657
-CONECT 1660 1661 1662
-CONECT 1661 1660
-CONECT 1662 1660
-CONECT 1663 1664 1665
-CONECT 1664 1663
-CONECT 1665 1663
-CONECT 1666 1667 1668
-CONECT 1667 1666
-CONECT 1668 1666
-CONECT 1669 1670 1671
-CONECT 1670 1669
-CONECT 1671 1669
-CONECT 1672 1673 1674
-CONECT 1673 1672
-CONECT 1674 1672
-CONECT 1675 1676 1677
-CONECT 1676 1675
-CONECT 1677 1675
-CONECT 1678 1679 1680
-CONECT 1679 1678
-CONECT 1680 1678
-CONECT 1681 1682 1683
-CONECT 1682 1681
-CONECT 1683 1681
-CONECT 1684 1685 1686
-CONECT 1685 1684
-CONECT 1686 1684
-CONECT 1687 1688 1689
-CONECT 1688 1687
-CONECT 1689 1687
-CONECT 1690 1691 1692
-CONECT 1691 1690
-CONECT 1692 1690
-CONECT 1693 1694 1695
-CONECT 1694 1693
-CONECT 1695 1693
-CONECT 1696 1697 1698
-CONECT 1697 1696
-CONECT 1698 1696
-CONECT 1699 1700 1701
-CONECT 1700 1699
-CONECT 1701 1699
-CONECT 1702 1703 1704
-CONECT 1703 1702
-CONECT 1704 1702
-CONECT 1705 1706 1707
-CONECT 1706 1705
-CONECT 1707 1705
-CONECT 1708 1709 1710
-CONECT 1709 1708
-CONECT 1710 1708
-CONECT 1711 1712 1713
-CONECT 1712 1711
-CONECT 1713 1711
-CONECT 1714 1715 1716
-CONECT 1715 1714
-CONECT 1716 1714
-CONECT 1717 1718 1719
-CONECT 1718 1717
-CONECT 1719 1717
-CONECT 1720 1721 1722
-CONECT 1721 1720
-CONECT 1722 1720
-CONECT 1723 1724 1725
-CONECT 1724 1723
-CONECT 1725 1723
-CONECT 1726 1727 1728
-CONECT 1727 1726
-CONECT 1728 1726
-CONECT 1729 1730 1731
-CONECT 1730 1729
-CONECT 1731 1729
-CONECT 1732 1733 1734
-CONECT 1733 1732
-CONECT 1734 1732
-CONECT 1735 1736 1737
-CONECT 1736 1735
-CONECT 1737 1735
-CONECT 1738 1739 1740
-CONECT 1739 1738
-CONECT 1740 1738
-CONECT 1741 1742 1743
-CONECT 1742 1741
-CONECT 1743 1741
-CONECT 1744 1745 1746
-CONECT 1745 1744
-CONECT 1746 1744
-CONECT 1747 1748 1749
-CONECT 1748 1747
-CONECT 1749 1747
-CONECT 1750 1751 1752
-CONECT 1751 1750
-CONECT 1752 1750
-CONECT 1753 1754 1755
-CONECT 1754 1753
-CONECT 1755 1753
-CONECT 1756 1757 1758
-CONECT 1757 1756
-CONECT 1758 1756
-CONECT 1759 1760 1761
-CONECT 1760 1759
-CONECT 1761 1759
-CONECT 1762 1763 1764
-CONECT 1763 1762
-CONECT 1764 1762
-CONECT 1765 1766 1767
-CONECT 1766 1765
-CONECT 1767 1765
-CONECT 1768 1769 1770
-CONECT 1769 1768
-CONECT 1770 1768
-CONECT 1771 1772 1773
-CONECT 1772 1771
-CONECT 1773 1771
-CONECT 1774 1775 1776
-CONECT 1775 1774
-CONECT 1776 1774
-CONECT 1777 1778 1779
-CONECT 1778 1777
-CONECT 1779 1777
-CONECT 1780 1781 1782
-CONECT 1781 1780
-CONECT 1782 1780
-CONECT 1783 1784 1785
-CONECT 1784 1783
-CONECT 1785 1783
-CONECT 1786 1787 1788
-CONECT 1787 1786
-CONECT 1788 1786
-CONECT 1789 1790 1791
-CONECT 1790 1789
-CONECT 1791 1789
-CONECT 1792 1793 1794
-CONECT 1793 1792
-CONECT 1794 1792
-CONECT 1795 1796 1797
-CONECT 1796 1795
-CONECT 1797 1795
-CONECT 1798 1799 1800
-CONECT 1799 1798
-CONECT 1800 1798
-CONECT 1801 1802 1803
-CONECT 1802 1801
-CONECT 1803 1801
-CONECT 1804 1805 1806
-CONECT 1805 1804
-CONECT 1806 1804
-CONECT 1807 1808 1809
-CONECT 1808 1807
-CONECT 1809 1807
-CONECT 1810 1811 1812
-CONECT 1811 1810
-CONECT 1812 1810
-CONECT 1813 1814 1815
-CONECT 1814 1813
-CONECT 1815 1813
-CONECT 1816 1817 1818
-CONECT 1817 1816
-CONECT 1818 1816
-CONECT 1819 1820 1821
-CONECT 1820 1819
-CONECT 1821 1819
-CONECT 1822 1823 1824
-CONECT 1823 1822
-CONECT 1824 1822
-CONECT 1825 1826 1827
-CONECT 1826 1825
-CONECT 1827 1825
-CONECT 1828 1829 1830
-CONECT 1829 1828
-CONECT 1830 1828
-CONECT 1831 1832 1833
-CONECT 1832 1831
-CONECT 1833 1831
-CONECT 1834 1835 1836
-CONECT 1835 1834
-CONECT 1836 1834
-CONECT 1837 1838 1839
-CONECT 1838 1837
-CONECT 1839 1837
-CONECT 1840 1841 1842
-CONECT 1841 1840
-CONECT 1842 1840
-CONECT 1843 1844 1845
-CONECT 1844 1843
-CONECT 1845 1843
-CONECT 1846 1847 1848
-CONECT 1847 1846
-CONECT 1848 1846
-CONECT 1849 1850 1851
-CONECT 1850 1849
-CONECT 1851 1849
-CONECT 1852 1853 1854
-CONECT 1853 1852
-CONECT 1854 1852
-CONECT 1855 1856 1857
-CONECT 1856 1855
-CONECT 1857 1855
-CONECT 1858 1859 1860
-CONECT 1859 1858
-CONECT 1860 1858
-CONECT 1861 1862 1863
-CONECT 1862 1861
-CONECT 1863 1861
-CONECT 1864 1865 1866
-CONECT 1865 1864
-CONECT 1866 1864
-CONECT 1867 1868 1869
-CONECT 1868 1867
-CONECT 1869 1867
-CONECT 1870 1871 1872
-CONECT 1871 1870
-CONECT 1872 1870
-CONECT 1873 1874 1875
-CONECT 1874 1873
-CONECT 1875 1873
-CONECT 1876 1877 1878
-CONECT 1877 1876
-CONECT 1878 1876
-CONECT 1879 1880 1881
-CONECT 1880 1879
-CONECT 1881 1879
-CONECT 1882 1883 1884
-CONECT 1883 1882
-CONECT 1884 1882
-CONECT 1885 1886 1887
-CONECT 1886 1885
-CONECT 1887 1885
-CONECT 1888 1889 1890
-CONECT 1889 1888
-CONECT 1890 1888
-CONECT 1891 1892 1893
-CONECT 1892 1891
-CONECT 1893 1891
-CONECT 1894 1895 1896
-CONECT 1895 1894
-CONECT 1896 1894
-CONECT 1897 1898 1899
-CONECT 1898 1897
-CONECT 1899 1897
-CONECT 1900 1901 1902
-CONECT 1901 1900
-CONECT 1902 1900
-CONECT 1903 1904 1905
-CONECT 1904 1903
-CONECT 1905 1903
-CONECT 1906 1907 1908
-CONECT 1907 1906
-CONECT 1908 1906
-CONECT 1909 1910 1911
-CONECT 1910 1909
-CONECT 1911 1909
-CONECT 1912 1913 1914
-CONECT 1913 1912
-CONECT 1914 1912
-CONECT 1915 1916 1917
-CONECT 1916 1915
-CONECT 1917 1915
-CONECT 1918 1919 1920
-CONECT 1919 1918
-CONECT 1920 1918
-CONECT 1921 1922 1923
-CONECT 1922 1921
-CONECT 1923 1921
-CONECT 1924 1925 1926
-CONECT 1925 1924
-CONECT 1926 1924
-CONECT 1927 1928 1929
-CONECT 1928 1927
-CONECT 1929 1927
-CONECT 1930 1931 1932
-CONECT 1931 1930
-CONECT 1932 1930
-CONECT 1933 1934 1935
-CONECT 1934 1933
-CONECT 1935 1933
-CONECT 1936 1937 1938
-CONECT 1937 1936
-CONECT 1938 1936
-CONECT 1939 1940 1941
-CONECT 1940 1939
-CONECT 1941 1939
-CONECT 1942 1943 1944
-CONECT 1943 1942
-CONECT 1944 1942
-CONECT 1945 1946 1947
-CONECT 1946 1945
-CONECT 1947 1945
-CONECT 1948 1949 1950
-CONECT 1949 1948
-CONECT 1950 1948
-CONECT 1951 1952 1953
-CONECT 1952 1951
-CONECT 1953 1951
-CONECT 1954 1955 1956
-CONECT 1955 1954
-CONECT 1956 1954
-CONECT 1957 1958 1959
-CONECT 1958 1957
-CONECT 1959 1957
-CONECT 1960 1961 1962
-CONECT 1961 1960
-CONECT 1962 1960
-CONECT 1963 1964 1965
-CONECT 1964 1963
-CONECT 1965 1963
-CONECT 1966 1967 1968
-CONECT 1967 1966
-CONECT 1968 1966
-CONECT 1969 1970 1971
-CONECT 1970 1969
-CONECT 1971 1969
-CONECT 1972 1973 1974
-CONECT 1973 1972
-CONECT 1974 1972
-CONECT 1975 1976 1977
-CONECT 1976 1975
-CONECT 1977 1975
-CONECT 1978 1979 1980
-CONECT 1979 1978
-CONECT 1980 1978
-CONECT 1981 1982 1983
-CONECT 1982 1981
-CONECT 1983 1981
-CONECT 1984 1985 1986
-CONECT 1985 1984
-CONECT 1986 1984
-CONECT 1987 1988 1989
-CONECT 1988 1987
-CONECT 1989 1987
-CONECT 1990 1991 1992
-CONECT 1991 1990
-CONECT 1992 1990
-CONECT 1993 1994 1995
-CONECT 1994 1993
-CONECT 1995 1993
-CONECT 1996 1997 1998
-CONECT 1997 1996
-CONECT 1998 1996
-CONECT 1999 2000 2001
-CONECT 2000 1999
-CONECT 2001 1999
-CONECT 2002 2003 2004
-CONECT 2003 2002
-CONECT 2004 2002
-CONECT 2005 2006 2007
-CONECT 2006 2005
-CONECT 2007 2005
-CONECT 2008 2009 2010
-CONECT 2009 2008
-CONECT 2010 2008
-CONECT 2011 2012 2013
-CONECT 2012 2011
-CONECT 2013 2011
-CONECT 2014 2015 2016
-CONECT 2015 2014
-CONECT 2016 2014
-CONECT 2017 2018 2019
-CONECT 2018 2017
-CONECT 2019 2017
-CONECT 2020 2021 2022
-CONECT 2021 2020
-CONECT 2022 2020
-CONECT 2023 2024 2025
-CONECT 2024 2023
-CONECT 2025 2023
-CONECT 2026 2027 2028
-CONECT 2027 2026
-CONECT 2028 2026
-CONECT 2029 2030 2031
-CONECT 2030 2029
-CONECT 2031 2029
-CONECT 2032 2033 2034
-CONECT 2033 2032
-CONECT 2034 2032
-CONECT 2035 2036 2037
-CONECT 2036 2035
-CONECT 2037 2035
-CONECT 2038 2039 2040
-CONECT 2039 2038
-CONECT 2040 2038
-CONECT 2041 2042 2043
-CONECT 2042 2041
-CONECT 2043 2041
-CONECT 2044 2045 2046
-CONECT 2045 2044
-CONECT 2046 2044
-CONECT 2047 2048 2049
-CONECT 2048 2047
-CONECT 2049 2047
-CONECT 2050 2051 2052
-CONECT 2051 2050
-CONECT 2052 2050
-CONECT 2053 2054 2055
-CONECT 2054 2053
-CONECT 2055 2053
-CONECT 2056 2057 2058
-CONECT 2057 2056
-CONECT 2058 2056
-CONECT 2059 2060 2061
-CONECT 2060 2059
-CONECT 2061 2059
-CONECT 2062 2063 2064
-CONECT 2063 2062
-CONECT 2064 2062
-CONECT 2065 2066 2067
-CONECT 2066 2065
-CONECT 2067 2065
-CONECT 2068 2069 2070
-CONECT 2069 2068
-CONECT 2070 2068
-CONECT 2071 2072 2073
-CONECT 2072 2071
-CONECT 2073 2071
-CONECT 2074 2075 2076
-CONECT 2075 2074
-CONECT 2076 2074
-CONECT 2077 2078 2079
-CONECT 2078 2077
-CONECT 2079 2077
-CONECT 2080 2081 2082
-CONECT 2081 2080
-CONECT 2082 2080
-CONECT 2083 2084 2085
-CONECT 2084 2083
-CONECT 2085 2083
-CONECT 2086 2087 2088
-CONECT 2087 2086
-CONECT 2088 2086
-CONECT 2089 2090 2091
-CONECT 2090 2089
-CONECT 2091 2089
-CONECT 2092 2093 2094
-CONECT 2093 2092
-CONECT 2094 2092
-CONECT 2095 2096 2097
-CONECT 2096 2095
-CONECT 2097 2095
-CONECT 2098 2099 2100
-CONECT 2099 2098
-CONECT 2100 2098
-CONECT 2101 2102 2103
-CONECT 2102 2101
-CONECT 2103 2101
-CONECT 2104 2105 2106
-CONECT 2105 2104
-CONECT 2106 2104
-CONECT 2107 2108 2109
-CONECT 2108 2107
-CONECT 2109 2107
-CONECT 2110 2111 2112
-CONECT 2111 2110
-CONECT 2112 2110
-CONECT 2113 2114 2115
-CONECT 2114 2113
-CONECT 2115 2113
-CONECT 2116 2117 2118
-CONECT 2117 2116
-CONECT 2118 2116
-CONECT 2119 2120 2121
-CONECT 2120 2119
-CONECT 2121 2119
-CONECT 2122 2123 2124
-CONECT 2123 2122
-CONECT 2124 2122
-CONECT 2125 2126 2127
-CONECT 2126 2125
-CONECT 2127 2125
-CONECT 2128 2129 2130
-CONECT 2129 2128
-CONECT 2130 2128
-CONECT 2131 2132 2133
-CONECT 2132 2131
-CONECT 2133 2131
-CONECT 2134 2135 2136
-CONECT 2135 2134
-CONECT 2136 2134
-CONECT 2137 2138 2139
-CONECT 2138 2137
-CONECT 2139 2137
-CONECT 2140 2141 2142
-CONECT 2141 2140
-CONECT 2142 2140
-CONECT 2143 2144 2145
-CONECT 2144 2143
-CONECT 2145 2143
-CONECT 2146 2147 2148
-CONECT 2147 2146
-CONECT 2148 2146
-CONECT 2149 2150 2151
-CONECT 2150 2149
-CONECT 2151 2149
-CONECT 2152 2153 2154
-CONECT 2153 2152
-CONECT 2154 2152
-CONECT 2155 2156 2157
-CONECT 2156 2155
-CONECT 2157 2155
-CONECT 2158 2159 2160
-CONECT 2159 2158
-CONECT 2160 2158
-CONECT 2161 2162 2163
-CONECT 2162 2161
-CONECT 2163 2161
-CONECT 2164 2165 2166
-CONECT 2165 2164
-CONECT 2166 2164
-CONECT 2167 2168 2169
-CONECT 2168 2167
-CONECT 2169 2167
-CONECT 2170 2171 2172
-CONECT 2171 2170
-CONECT 2172 2170
-CONECT 2173 2174 2175
-CONECT 2174 2173
-CONECT 2175 2173
-CONECT 2176 2177 2178
-CONECT 2177 2176
-CONECT 2178 2176
-CONECT 2179 2180 2181
-CONECT 2180 2179
-CONECT 2181 2179
-CONECT 2182 2183 2184
-CONECT 2183 2182
-CONECT 2184 2182
-CONECT 2185 2186 2187
-CONECT 2186 2185
-CONECT 2187 2185
-CONECT 2188 2189 2190
-CONECT 2189 2188
-CONECT 2190 2188
-CONECT 2191 2192 2193
-CONECT 2192 2191
-CONECT 2193 2191
-CONECT 2194 2195 2196
-CONECT 2195 2194
-CONECT 2196 2194
-CONECT 2197 2198 2199
-CONECT 2198 2197
-CONECT 2199 2197
-CONECT 2200 2201 2202
-CONECT 2201 2200
-CONECT 2202 2200
-CONECT 2203 2204 2205
-CONECT 2204 2203
-CONECT 2205 2203
-CONECT 2206 2207 2208
-CONECT 2207 2206
-CONECT 2208 2206
-CONECT 2209 2210 2211
-CONECT 2210 2209
-CONECT 2211 2209
-CONECT 2212 2213 2214
-CONECT 2213 2212
-CONECT 2214 2212
-CONECT 2215 2216 2217
-CONECT 2216 2215
-CONECT 2217 2215
-CONECT 2218 2219 2220
-CONECT 2219 2218
-CONECT 2220 2218
-CONECT 2221 2222 2223
-CONECT 2222 2221
-CONECT 2223 2221
-CONECT 2224 2225 2226
-CONECT 2225 2224
-CONECT 2226 2224
-CONECT 2227 2228 2229
-CONECT 2228 2227
-CONECT 2229 2227
-CONECT 2230 2231 2232
-CONECT 2231 2230
-CONECT 2232 2230
-CONECT 2233 2234 2235
-CONECT 2234 2233
-CONECT 2235 2233
-CONECT 2236 2237 2238
-CONECT 2237 2236
-CONECT 2238 2236
-CONECT 2239 2240 2241
-CONECT 2240 2239
-CONECT 2241 2239
-CONECT 2242 2243 2244
-CONECT 2243 2242
-CONECT 2244 2242
-CONECT 2245 2246 2247
-CONECT 2246 2245
-CONECT 2247 2245
-CONECT 2248 2249 2250
-CONECT 2249 2248
-CONECT 2250 2248
-CONECT 2251 2252 2253
-CONECT 2252 2251
-CONECT 2253 2251
-CONECT 2254 2255 2256
-CONECT 2255 2254
-CONECT 2256 2254
-CONECT 2257 2258 2259
-CONECT 2258 2257
-CONECT 2259 2257
-CONECT 2260 2261 2262
-CONECT 2261 2260
-CONECT 2262 2260
-CONECT 2263 2264 2265
-CONECT 2264 2263
-CONECT 2265 2263
-CONECT 2266 2267 2268
-CONECT 2267 2266
-CONECT 2268 2266
-CONECT 2269 2270 2271
-CONECT 2270 2269
-CONECT 2271 2269
-CONECT 2272 2273 2274
-CONECT 2273 2272
-CONECT 2274 2272
-CONECT 2275 2276 2277
-CONECT 2276 2275
-CONECT 2277 2275
-CONECT 2278 2279 2280
-CONECT 2279 2278
-CONECT 2280 2278
-CONECT 2281 2282 2283
-CONECT 2282 2281
-CONECT 2283 2281
-CONECT 2284 2285 2286
-CONECT 2285 2284
-CONECT 2286 2284
-CONECT 2287 2288 2289
-CONECT 2288 2287
-CONECT 2289 2287
-CONECT 2290 2291 2292
-CONECT 2291 2290
-CONECT 2292 2290
-CONECT 2293 2294 2295
-CONECT 2294 2293
-CONECT 2295 2293
-CONECT 2296 2297 2298
-CONECT 2297 2296
-CONECT 2298 2296
-CONECT 2299 2300 2301
-CONECT 2300 2299
-CONECT 2301 2299
-CONECT 2302 2303 2304
-CONECT 2303 2302
-CONECT 2304 2302
-CONECT 2305 2306 2307
-CONECT 2306 2305
-CONECT 2307 2305
-CONECT 2308 2309 2310
-CONECT 2309 2308
-CONECT 2310 2308
-CONECT 2311 2312 2313
-CONECT 2312 2311
-CONECT 2313 2311
-CONECT 2314 2315 2316
-CONECT 2315 2314
-CONECT 2316 2314
-CONECT 2317 2318 2319
-CONECT 2318 2317
-CONECT 2319 2317
-CONECT 2320 2321 2322
-CONECT 2321 2320
-CONECT 2322 2320
-CONECT 2323 2324 2325
-CONECT 2324 2323
-CONECT 2325 2323
-CONECT 2326 2327 2328
-CONECT 2327 2326
-CONECT 2328 2326
-CONECT 2329 2330 2331
-CONECT 2330 2329
-CONECT 2331 2329
-CONECT 2332 2333 2334
-CONECT 2333 2332
-CONECT 2334 2332
-CONECT 2335 2336 2337
-CONECT 2336 2335
-CONECT 2337 2335
-CONECT 2338 2339 2340
-CONECT 2339 2338
-CONECT 2340 2338
-CONECT 2341 2342 2343
-CONECT 2342 2341
-CONECT 2343 2341
-CONECT 2344 2345 2346
-CONECT 2345 2344
-CONECT 2346 2344
-CONECT 2347 2348 2349
-CONECT 2348 2347
-CONECT 2349 2347
-CONECT 2350 2351 2352
-CONECT 2351 2350
-CONECT 2352 2350
-CONECT 2353 2354 2355
-CONECT 2354 2353
-CONECT 2355 2353
-CONECT 2356 2357 2358
-CONECT 2357 2356
-CONECT 2358 2356
-CONECT 2359 2360 2361
-CONECT 2360 2359
-CONECT 2361 2359
-CONECT 2362 2363 2364
-CONECT 2363 2362
-CONECT 2364 2362
-CONECT 2365 2366 2367
-CONECT 2366 2365
-CONECT 2367 2365
-CONECT 2368 2369 2370
-CONECT 2369 2368
-CONECT 2370 2368
-CONECT 2371 2372 2373
-CONECT 2372 2371
-CONECT 2373 2371
-CONECT 2374 2375 2376
-CONECT 2375 2374
-CONECT 2376 2374
-CONECT 2377 2378 2379
-CONECT 2378 2377
-CONECT 2379 2377
-CONECT 2380 2381 2382
-CONECT 2381 2380
-CONECT 2382 2380
-CONECT 2383 2384 2385
-CONECT 2384 2383
-CONECT 2385 2383
-CONECT 2386 2387 2388
-CONECT 2387 2386
-CONECT 2388 2386
-CONECT 2389 2390 2391
-CONECT 2390 2389
-CONECT 2391 2389
-CONECT 2392 2393 2394
-CONECT 2393 2392
-CONECT 2394 2392
-CONECT 2395 2396 2397
-CONECT 2396 2395
-CONECT 2397 2395
-CONECT 2398 2399 2400
-CONECT 2399 2398
-CONECT 2400 2398
-CONECT 2401 2402 2403
-CONECT 2402 2401
-CONECT 2403 2401
-CONECT 2404 2405 2406
-CONECT 2405 2404
-CONECT 2406 2404
-CONECT 2407 2408 2409
-CONECT 2408 2407
-CONECT 2409 2407
-CONECT 2410 2411 2412
-CONECT 2411 2410
-CONECT 2412 2410
-CONECT 2413 2414 2415
-CONECT 2414 2413
-CONECT 2415 2413
-CONECT 2416 2417 2418
-CONECT 2417 2416
-CONECT 2418 2416
-CONECT 2419 2420 2421
-CONECT 2420 2419
-CONECT 2421 2419
-CONECT 2422 2423 2424
-CONECT 2423 2422
-CONECT 2424 2422
-CONECT 2425 2426 2427
-CONECT 2426 2425
-CONECT 2427 2425
-CONECT 2428 2429 2430
-CONECT 2429 2428
-CONECT 2430 2428
-CONECT 2431 2432 2433
-CONECT 2432 2431
-CONECT 2433 2431
-CONECT 2434 2435 2436
-CONECT 2435 2434
-CONECT 2436 2434
-CONECT 2437 2438 2439
-CONECT 2438 2437
-CONECT 2439 2437
-CONECT 2440 2441 2442
-CONECT 2441 2440
-CONECT 2442 2440
-CONECT 2443 2444 2445
-CONECT 2444 2443
-CONECT 2445 2443
-CONECT 2446 2447 2448
-CONECT 2447 2446
-CONECT 2448 2446
-CONECT 2449 2450 2451
-CONECT 2450 2449
-CONECT 2451 2449
-CONECT 2452 2453 2454
-CONECT 2453 2452
-CONECT 2454 2452
-CONECT 2455 2456 2457
-CONECT 2456 2455
-CONECT 2457 2455
-CONECT 2458 2459 2460
-CONECT 2459 2458
-CONECT 2460 2458
-CONECT 2461 2462 2463
-CONECT 2462 2461
-CONECT 2463 2461
-CONECT 2464 2465 2466
-CONECT 2465 2464
-CONECT 2466 2464
-CONECT 2467 2468 2469
-CONECT 2468 2467
-CONECT 2469 2467
-CONECT 2470 2471 2472
-CONECT 2471 2470
-CONECT 2472 2470
-CONECT 2473 2474 2475
-CONECT 2474 2473
-CONECT 2475 2473
-CONECT 2476 2477 2478
-CONECT 2477 2476
-CONECT 2478 2476
-CONECT 2479 2480 2481
-CONECT 2480 2479
-CONECT 2481 2479
-CONECT 2482 2483 2484
-CONECT 2483 2482
-CONECT 2484 2482
-CONECT 2485 2486 2487
-CONECT 2486 2485
-CONECT 2487 2485
-CONECT 2488 2489 2490
-CONECT 2489 2488
-CONECT 2490 2488
-CONECT 2491 2492 2493
-CONECT 2492 2491
-CONECT 2493 2491
-CONECT 2494 2495 2496
-CONECT 2495 2494
-CONECT 2496 2494
-CONECT 2497 2498 2499
-CONECT 2498 2497
-CONECT 2499 2497
-CONECT 2500 2501 2502
-CONECT 2501 2500
-CONECT 2502 2500
-CONECT 2503 2504 2505
-CONECT 2504 2503
-CONECT 2505 2503
-CONECT 2506 2507 2508
-CONECT 2507 2506
-CONECT 2508 2506
-CONECT 2509 2510 2511
-CONECT 2510 2509
-CONECT 2511 2509
-CONECT 2512 2513 2514
-CONECT 2513 2512
-CONECT 2514 2512
-CONECT 2515 2516 2517
-CONECT 2516 2515
-CONECT 2517 2515
-CONECT 2518 2519 2520
-CONECT 2519 2518
-CONECT 2520 2518
-CONECT 2521 2522 2523
-CONECT 2522 2521
-CONECT 2523 2521
-CONECT 2524 2525 2526
-CONECT 2525 2524
-CONECT 2526 2524
-CONECT 2527 2528 2529
-CONECT 2528 2527
-CONECT 2529 2527
-CONECT 2530 2531 2532
-CONECT 2531 2530
-CONECT 2532 2530
-CONECT 2533 2534 2535
-CONECT 2534 2533
-CONECT 2535 2533
-CONECT 2536 2537 2538
-CONECT 2537 2536
-CONECT 2538 2536
-CONECT 2539 2540 2541
-CONECT 2540 2539
-CONECT 2541 2539
-CONECT 2542 2543 2544
-CONECT 2543 2542
-CONECT 2544 2542
-CONECT 2545 2546 2547
-CONECT 2546 2545
-CONECT 2547 2545
-CONECT 2548 2549 2550
-CONECT 2549 2548
-CONECT 2550 2548
-CONECT 2551 2552 2553
-CONECT 2552 2551
-CONECT 2553 2551
-CONECT 2554 2555 2556
-CONECT 2555 2554
-CONECT 2556 2554
-CONECT 2557 2558 2559
-CONECT 2558 2557
-CONECT 2559 2557
-CONECT 2560 2561 2562
-CONECT 2561 2560
-CONECT 2562 2560
-CONECT 2563 2564 2565
-CONECT 2564 2563
-CONECT 2565 2563
-CONECT 2566 2567 2568
-CONECT 2567 2566
-CONECT 2568 2566
-CONECT 2569 2570 2571
-CONECT 2570 2569
-CONECT 2571 2569
-CONECT 2572 2573 2574
-CONECT 2573 2572
-CONECT 2574 2572
-CONECT 2575 2576 2577
-CONECT 2576 2575
-CONECT 2577 2575
-CONECT 2578 2579 2580
-CONECT 2579 2578
-CONECT 2580 2578
-CONECT 2581 2582 2583
-CONECT 2582 2581
-CONECT 2583 2581
-CONECT 2584 2585 2586
-CONECT 2585 2584
-CONECT 2586 2584
-CONECT 2587 2588 2589
-CONECT 2588 2587
-CONECT 2589 2587
-CONECT 2590 2591 2592
-CONECT 2591 2590
-CONECT 2592 2590
-CONECT 2593 2594 2595
-CONECT 2594 2593
-CONECT 2595 2593
-CONECT 2596 2597 2598
-CONECT 2597 2596
-CONECT 2598 2596
-CONECT 2599 2600 2601
-CONECT 2600 2599
-CONECT 2601 2599
-CONECT 2602 2603 2604
-CONECT 2603 2602
-CONECT 2604 2602
-CONECT 2605 2606 2607
-CONECT 2606 2605
-CONECT 2607 2605
-CONECT 2608 2609 2610
-CONECT 2609 2608
-CONECT 2610 2608
-CONECT 2611 2612 2613
-CONECT 2612 2611
-CONECT 2613 2611
-CONECT 2614 2615 2616
-CONECT 2615 2614
-CONECT 2616 2614
-CONECT 2617 2618 2619
-CONECT 2618 2617
-CONECT 2619 2617
-CONECT 2620 2621 2622
-CONECT 2621 2620
-CONECT 2622 2620
-CONECT 2623 2624 2625
-CONECT 2624 2623
-CONECT 2625 2623
-CONECT 2626 2627 2628
-CONECT 2627 2626
-CONECT 2628 2626
-CONECT 2629 2630 2631
-CONECT 2630 2629
-CONECT 2631 2629
-CONECT 2632 2633 2634
-CONECT 2633 2632
-CONECT 2634 2632
-CONECT 2635 2636 2637
-CONECT 2636 2635
-CONECT 2637 2635
-CONECT 2638 2639 2640
-CONECT 2639 2638
-CONECT 2640 2638
-CONECT 2641 2642 2643
-CONECT 2642 2641
-CONECT 2643 2641
-CONECT 2644 2645 2646
-CONECT 2645 2644
-CONECT 2646 2644
-CONECT 2647 2648 2649
-CONECT 2648 2647
-CONECT 2649 2647
-CONECT 2650 2651 2652
-CONECT 2651 2650
-CONECT 2652 2650
-CONECT 2653 2654 2655
-CONECT 2654 2653
-CONECT 2655 2653
-CONECT 2656 2657 2658
-CONECT 2657 2656
-CONECT 2658 2656
-CONECT 2659 2660 2661
-CONECT 2660 2659
-CONECT 2661 2659
-CONECT 2662 2663 2664
-CONECT 2663 2662
-CONECT 2664 2662
-CONECT 2665 2666 2667
-CONECT 2666 2665
-CONECT 2667 2665
-CONECT 2668 2669 2670
-CONECT 2669 2668
-CONECT 2670 2668
-CONECT 2671 2672 2673
-CONECT 2672 2671
-CONECT 2673 2671
-CONECT 2674 2675 2676
-CONECT 2675 2674
-CONECT 2676 2674
-CONECT 2677 2678 2679
-CONECT 2678 2677
-CONECT 2679 2677
-CONECT 2680 2681 2682
-CONECT 2681 2680
-CONECT 2682 2680
-CONECT 2683 2684 2685
-CONECT 2684 2683
-CONECT 2685 2683
-CONECT 2686 2687 2688
-CONECT 2687 2686
-CONECT 2688 2686
-CONECT 2689 2690 2691
-CONECT 2690 2689
-CONECT 2691 2689
-CONECT 2692 2693 2694
-CONECT 2693 2692
-CONECT 2694 2692
-CONECT 2695 2696 2697
-CONECT 2696 2695
-CONECT 2697 2695
-CONECT 2698 2699 2700
-CONECT 2699 2698
-CONECT 2700 2698
-CONECT 2701 2702 2703
-CONECT 2702 2701
-CONECT 2703 2701
-CONECT 2704 2705 2706
-CONECT 2705 2704
-CONECT 2706 2704
-CONECT 2707 2708 2709
-CONECT 2708 2707
-CONECT 2709 2707
-CONECT 2710 2711 2712
-CONECT 2711 2710
-CONECT 2712 2710
-CONECT 2713 2714 2715
-CONECT 2714 2713
-CONECT 2715 2713
-CONECT 2716 2717 2718
-CONECT 2717 2716
-CONECT 2718 2716
-CONECT 2719 2720 2721
-CONECT 2720 2719
-CONECT 2721 2719
-CONECT 2722 2723 2724
-CONECT 2723 2722
-CONECT 2724 2722
-CONECT 2725 2726 2727
-CONECT 2726 2725
-CONECT 2727 2725
-CONECT 2728 2729 2730
-CONECT 2729 2728
-CONECT 2730 2728
-CONECT 2731 2732 2733
-CONECT 2732 2731
-CONECT 2733 2731
-CONECT 2734 2735 2736
-CONECT 2735 2734
-CONECT 2736 2734
-CONECT 2737 2738 2739
-CONECT 2738 2737
-CONECT 2739 2737
-CONECT 2740 2741 2742
-CONECT 2741 2740
-CONECT 2742 2740
-CONECT 2743 2744 2745
-CONECT 2744 2743
-CONECT 2745 2743
-CONECT 2746 2747 2748
-CONECT 2747 2746
-CONECT 2748 2746
-CONECT 2749 2750 2751
-CONECT 2750 2749
-CONECT 2751 2749
-CONECT 2752 2753 2754
-CONECT 2753 2752
-CONECT 2754 2752
-CONECT 2755 2756 2757
-CONECT 2756 2755
-CONECT 2757 2755
-CONECT 2758 2759 2760
-CONECT 2759 2758
-CONECT 2760 2758
-CONECT 2761 2762 2763
-CONECT 2762 2761
-CONECT 2763 2761
-CONECT 2764 2765 2766
-CONECT 2765 2764
-CONECT 2766 2764
-CONECT 2767 2768 2769
-CONECT 2768 2767
-CONECT 2769 2767
-CONECT 2770 2771 2772
-CONECT 2771 2770
-CONECT 2772 2770
-CONECT 2773 2774 2775
-CONECT 2774 2773
-CONECT 2775 2773
-CONECT 2776 2777 2778
-CONECT 2777 2776
-CONECT 2778 2776
-CONECT 2779 2780 2781
-CONECT 2780 2779
-CONECT 2781 2779
-CONECT 2782 2783 2784
-CONECT 2783 2782
-CONECT 2784 2782
-CONECT 2785 2786 2787
-CONECT 2786 2785
-CONECT 2787 2785
-CONECT 2788 2789 2790
-CONECT 2789 2788
-CONECT 2790 2788
-CONECT 2791 2792 2793
-CONECT 2792 2791
-CONECT 2793 2791
-CONECT 2794 2795 2796
-CONECT 2795 2794
-CONECT 2796 2794
-CONECT 2797 2798 2799
-CONECT 2798 2797
-CONECT 2799 2797
-CONECT 2800 2801 2802
-CONECT 2801 2800
-CONECT 2802 2800
-CONECT 2803 2804 2805
-CONECT 2804 2803
-CONECT 2805 2803
-CONECT 2806 2807 2808
-CONECT 2807 2806
-CONECT 2808 2806
-CONECT 2809 2810 2811
-CONECT 2810 2809
-CONECT 2811 2809
-CONECT 2812 2813 2814
-CONECT 2813 2812
-CONECT 2814 2812
-CONECT 2815 2816 2817
-CONECT 2816 2815
-CONECT 2817 2815
-CONECT 2818 2819 2820
-CONECT 2819 2818
-CONECT 2820 2818
-CONECT 2821 2822 2823
-CONECT 2822 2821
-CONECT 2823 2821
-CONECT 2824 2825 2826
-CONECT 2825 2824
-CONECT 2826 2824
-CONECT 2827 2828 2829
-CONECT 2828 2827
-CONECT 2829 2827
-CONECT 2830 2831 2832
-CONECT 2831 2830
-CONECT 2832 2830
-CONECT 2833 2834 2835
-CONECT 2834 2833
-CONECT 2835 2833
-CONECT 2836 2837 2838
-CONECT 2837 2836
-CONECT 2838 2836
-CONECT 2839 2840 2841
-CONECT 2840 2839
-CONECT 2841 2839
-CONECT 2842 2843 2844
-CONECT 2843 2842
-CONECT 2844 2842
-CONECT 2845 2846 2847
-CONECT 2846 2845
-CONECT 2847 2845
-CONECT 2848 2849 2850
-CONECT 2849 2848
-CONECT 2850 2848
-CONECT 2851 2852 2853
-CONECT 2852 2851
-CONECT 2853 2851
-CONECT 2854 2855 2856
-CONECT 2855 2854
-CONECT 2856 2854
-CONECT 2857 2858 2859
-CONECT 2858 2857
-CONECT 2859 2857
-CONECT 2860 2861 2862
-CONECT 2861 2860
-CONECT 2862 2860
-CONECT 2863 2864 2865
-CONECT 2864 2863
-CONECT 2865 2863
-CONECT 2866 2867 2868
-CONECT 2867 2866
-CONECT 2868 2866
-CONECT 2869 2870 2871
-CONECT 2870 2869
-CONECT 2871 2869
-CONECT 2872 2873 2874
-CONECT 2873 2872
-CONECT 2874 2872
-CONECT 2875 2876 2877
-CONECT 2876 2875
-CONECT 2877 2875
-CONECT 2878 2879 2880
-CONECT 2879 2878
-CONECT 2880 2878
-CONECT 2881 2882 2883
-CONECT 2882 2881
-CONECT 2883 2881
-CONECT 2884 2885 2886
-CONECT 2885 2884
-CONECT 2886 2884
-CONECT 2887 2888 2889
-CONECT 2888 2887
-CONECT 2889 2887
-CONECT 2890 2891 2892
-CONECT 2891 2890
-CONECT 2892 2890
-CONECT 2893 2894 2895
-CONECT 2894 2893
-CONECT 2895 2893
-CONECT 2896 2897 2898
-CONECT 2897 2896
-CONECT 2898 2896
-CONECT 2899 2900 2901
-CONECT 2900 2899
-CONECT 2901 2899
-CONECT 2902 2903 2904
-CONECT 2903 2902
-CONECT 2904 2902
-CONECT 2905 2906 2907
-CONECT 2906 2905
-CONECT 2907 2905
-CONECT 2908 2909 2910
-CONECT 2909 2908
-CONECT 2910 2908
-CONECT 2911 2912 2913
-CONECT 2912 2911
-CONECT 2913 2911
-CONECT 2914 2915 2916
-CONECT 2915 2914
-CONECT 2916 2914
-CONECT 2917 2918 2919
-CONECT 2918 2917
-CONECT 2919 2917
-CONECT 2920 2921 2922
-CONECT 2921 2920
-CONECT 2922 2920
-CONECT 2923 2924 2925
-CONECT 2924 2923
-CONECT 2925 2923
-CONECT 2926 2927 2928
-CONECT 2927 2926
-CONECT 2928 2926
-CONECT 2929 2930 2931
-CONECT 2930 2929
-CONECT 2931 2929
-CONECT 2932 2933 2934
-CONECT 2933 2932
-CONECT 2934 2932
-CONECT 2935 2936 2937
-CONECT 2936 2935
-CONECT 2937 2935
-CONECT 2938 2939 2940
-CONECT 2939 2938
-CONECT 2940 2938
-CONECT 2941 2942 2943
-CONECT 2942 2941
-CONECT 2943 2941
-CONECT 2944 2945 2946
-CONECT 2945 2944
-CONECT 2946 2944
-CONECT 2947 2948 2949
-CONECT 2948 2947
-CONECT 2949 2947
-CONECT 2950 2951 2952
-CONECT 2951 2950
-CONECT 2952 2950
-CONECT 2953 2954 2955
-CONECT 2954 2953
-CONECT 2955 2953
-CONECT 2956 2957 2958
-CONECT 2957 2956
-CONECT 2958 2956
-CONECT 2959 2960 2961
-CONECT 2960 2959
-CONECT 2961 2959
-CONECT 2962 2963 2964
-CONECT 2963 2962
-CONECT 2964 2962
-CONECT 2965 2966 2967
-CONECT 2966 2965
-CONECT 2967 2965
-CONECT 2968 2969 2970
-CONECT 2969 2968
-CONECT 2970 2968
-CONECT 2971 2972 2973
-CONECT 2972 2971
-CONECT 2973 2971
-CONECT 2974 2975 2976
-CONECT 2975 2974
-CONECT 2976 2974
-CONECT 2977 2978 2979
-CONECT 2978 2977
-CONECT 2979 2977
-CONECT 2980 2981 2982
-CONECT 2981 2980
-CONECT 2982 2980
-CONECT 2983 2984 2985
-CONECT 2984 2983
-CONECT 2985 2983
-CONECT 2986 2987 2988
-CONECT 2987 2986
-CONECT 2988 2986
-CONECT 2989 2990 2991
-CONECT 2990 2989
-CONECT 2991 2989
-CONECT 2992 2993 2994
-CONECT 2993 2992
-CONECT 2994 2992
-CONECT 2995 2996 2997
-CONECT 2996 2995
-CONECT 2997 2995
-CONECT 2998 2999 3000
-CONECT 2999 2998
-CONECT 3000 2998
-CONECT 3001 3002 3003
-CONECT 3002 3001
-CONECT 3003 3001
-CONECT 3004 3005 3006
-CONECT 3005 3004
-CONECT 3006 3004
-CONECT 3007 3008 3009
-CONECT 3008 3007
-CONECT 3009 3007
-CONECT 3010 3011 3012
-CONECT 3011 3010
-CONECT 3012 3010
-CONECT 3013 3014 3015
-CONECT 3014 3013
-CONECT 3015 3013
-CONECT 3016 3017 3018
-CONECT 3017 3016
-CONECT 3018 3016
-CONECT 3019 3020 3021
-CONECT 3020 3019
-CONECT 3021 3019
-CONECT 3022 3023 3024
-CONECT 3023 3022
-CONECT 3024 3022
-CONECT 3025 3026 3027
-CONECT 3026 3025
-CONECT 3027 3025
-CONECT 3028 3029 3030
-CONECT 3029 3028
-CONECT 3030 3028
-CONECT 3031 3032 3033
-CONECT 3032 3031
-CONECT 3033 3031
-CONECT 3034 3035 3036
-CONECT 3035 3034
-CONECT 3036 3034
-CONECT 3037 3038 3039
-CONECT 3038 3037
-CONECT 3039 3037
-CONECT 3040 3041 3042
-CONECT 3041 3040
-CONECT 3042 3040
-CONECT 3043 3044 3045
-CONECT 3044 3043
-CONECT 3045 3043
-CONECT 3046 3047 3048
-CONECT 3047 3046
-CONECT 3048 3046
-CONECT 3049 3050 3051
-CONECT 3050 3049
-CONECT 3051 3049
-CONECT 3052 3053 3054
-CONECT 3053 3052
-CONECT 3054 3052
-CONECT 3055 3056 3057
-CONECT 3056 3055
-CONECT 3057 3055
-CONECT 3058 3059 3060
-CONECT 3059 3058
-CONECT 3060 3058
-CONECT 3061 3062 3063
-CONECT 3062 3061
-CONECT 3063 3061
-CONECT 3064 3065 3066
-CONECT 3065 3064
-CONECT 3066 3064
-CONECT 3067 3068 3069
-CONECT 3068 3067
-CONECT 3069 3067
-CONECT 3070 3071 3072
-CONECT 3071 3070
-CONECT 3072 3070
-CONECT 3073 3074 3075
-CONECT 3074 3073
-CONECT 3075 3073
-CONECT 3076 3077 3078
-CONECT 3077 3076
-CONECT 3078 3076
-CONECT 3079 3080 3081
-CONECT 3080 3079
-CONECT 3081 3079
-CONECT 3082 3083 3084
-CONECT 3083 3082
-CONECT 3084 3082
-CONECT 3085 3086 3087
-CONECT 3086 3085
-CONECT 3087 3085
-CONECT 3088 3089 3090
-CONECT 3089 3088
-CONECT 3090 3088
-CONECT 3091 3092 3093
-CONECT 3092 3091
-CONECT 3093 3091
-CONECT 3094 3095 3096
-CONECT 3095 3094
-CONECT 3096 3094
-CONECT 3097 3098 3099
-CONECT 3098 3097
-CONECT 3099 3097
-CONECT 3100 3101 3102
-CONECT 3101 3100
-CONECT 3102 3100
-CONECT 3103 3104 3105
-CONECT 3104 3103
-CONECT 3105 3103
-CONECT 3106 3107 3108
-CONECT 3107 3106
-CONECT 3108 3106
-CONECT 3109 3110 3111
-CONECT 3110 3109
-CONECT 3111 3109
-CONECT 3112 3113 3114
-CONECT 3113 3112
-CONECT 3114 3112
-CONECT 3115 3116 3117
-CONECT 3116 3115
-CONECT 3117 3115
-CONECT 3118 3119 3120
-CONECT 3119 3118
-CONECT 3120 3118
-CONECT 3121 3122 3123
-CONECT 3122 3121
-CONECT 3123 3121
-CONECT 3124 3125 3126
-CONECT 3125 3124
-CONECT 3126 3124
-CONECT 3127 3128 3129
-CONECT 3128 3127
-CONECT 3129 3127
-CONECT 3130 3131 3132
-CONECT 3131 3130
-CONECT 3132 3130
-CONECT 3133 3134 3135
-CONECT 3134 3133
-CONECT 3135 3133
-CONECT 3136 3137 3138
-CONECT 3137 3136
-CONECT 3138 3136
-CONECT 3139 3140 3141
-CONECT 3140 3139
-CONECT 3141 3139
-CONECT 3142 3143 3144
-CONECT 3143 3142
-CONECT 3144 3142
-CONECT 3145 3146 3147
-CONECT 3146 3145
-CONECT 3147 3145
-CONECT 3148 3149 3150
-CONECT 3149 3148
-CONECT 3150 3148
-CONECT 3151 3152 3153
-CONECT 3152 3151
-CONECT 3153 3151
-CONECT 3154 3155 3156
-CONECT 3155 3154
-CONECT 3156 3154
-CONECT 3157 3158 3159
-CONECT 3158 3157
-CONECT 3159 3157
-CONECT 3160 3161 3162
-CONECT 3161 3160
-CONECT 3162 3160
-CONECT 3163 3164 3165
-CONECT 3164 3163
-CONECT 3165 3163
-CONECT 3166 3167 3168
-CONECT 3167 3166
-CONECT 3168 3166
-CONECT 3169 3170 3171
-CONECT 3170 3169
-CONECT 3171 3169
-CONECT 3172 3173 3174
-CONECT 3173 3172
-CONECT 3174 3172
-CONECT 3175 3176 3177
-CONECT 3176 3175
-CONECT 3177 3175
-CONECT 3178 3179 3180
-CONECT 3179 3178
-CONECT 3180 3178
-CONECT 3181 3182 3183
-CONECT 3182 3181
-CONECT 3183 3181
-CONECT 3184 3185 3186
-CONECT 3185 3184
-CONECT 3186 3184
-CONECT 3187 3188 3189
-CONECT 3188 3187
-CONECT 3189 3187
-CONECT 3190 3191 3192
-CONECT 3191 3190
-CONECT 3192 3190
-CONECT 3193 3194 3195
-CONECT 3194 3193
-CONECT 3195 3193
-CONECT 3196 3197 3198
-CONECT 3197 3196
-CONECT 3198 3196
-CONECT 3199 3200 3201
-CONECT 3200 3199
-CONECT 3201 3199
-CONECT 3202 3203 3204
-CONECT 3203 3202
-CONECT 3204 3202
-CONECT 3205 3206 3207
-CONECT 3206 3205
-CONECT 3207 3205
-CONECT 3208 3209 3210
-CONECT 3209 3208
-CONECT 3210 3208
-CONECT 3211 3212 3213
-CONECT 3212 3211
-CONECT 3213 3211
-CONECT 3214 3215 3216
-CONECT 3215 3214
-CONECT 3216 3214
-CONECT 3217 3218 3219
-CONECT 3218 3217
-CONECT 3219 3217
-CONECT 3220 3221 3222
-CONECT 3221 3220
-CONECT 3222 3220
-CONECT 3223 3224 3225
-CONECT 3224 3223
-CONECT 3225 3223
-CONECT 3226 3227 3228
-CONECT 3227 3226
-CONECT 3228 3226
-CONECT 3229 3230 3231
-CONECT 3230 3229
-CONECT 3231 3229
-CONECT 3232 3233 3234
-CONECT 3233 3232
-CONECT 3234 3232
-CONECT 3235 3236 3237
-CONECT 3236 3235
-CONECT 3237 3235
-CONECT 3238 3239 3240
-CONECT 3239 3238
-CONECT 3240 3238
-CONECT 3241 3242 3243
-CONECT 3242 3241
-CONECT 3243 3241
-CONECT 3244 3245 3246
-CONECT 3245 3244
-CONECT 3246 3244
-CONECT 3247 3248 3249
-CONECT 3248 3247
-CONECT 3249 3247
-CONECT 3250 3251 3252
-CONECT 3251 3250
-CONECT 3252 3250
-CONECT 3253 3254 3255
-CONECT 3254 3253
-CONECT 3255 3253
-CONECT 3256 3257 3258
-CONECT 3257 3256
-CONECT 3258 3256
-CONECT 3259 3260 3261
-CONECT 3260 3259
-CONECT 3261 3259
-CONECT 3262 3263 3264
-CONECT 3263 3262
-CONECT 3264 3262
-CONECT 3265 3266 3267
-CONECT 3266 3265
-CONECT 3267 3265
-CONECT 3268 3269 3270
-CONECT 3269 3268
-CONECT 3270 3268
-CONECT 3271 3272 3273
-CONECT 3272 3271
-CONECT 3273 3271
-CONECT 3274 3275 3276
-CONECT 3275 3274
-CONECT 3276 3274
-CONECT 3277 3278 3279
-CONECT 3278 3277
-CONECT 3279 3277
-CONECT 3280 3281 3282
-CONECT 3281 3280
-CONECT 3282 3280
-CONECT 3283 3284 3285
-CONECT 3284 3283
-CONECT 3285 3283
-CONECT 3286 3287 3288
-CONECT 3287 3286
-CONECT 3288 3286
-CONECT 3289 3290 3291
-CONECT 3290 3289
-CONECT 3291 3289
-CONECT 3292 3293 3294
-CONECT 3293 3292
-CONECT 3294 3292
-CONECT 3295 3296 3297
-CONECT 3296 3295
-CONECT 3297 3295
-CONECT 3298 3299 3300
-CONECT 3299 3298
-CONECT 3300 3298
-CONECT 3301 3302 3303
-CONECT 3302 3301
-CONECT 3303 3301
-CONECT 3304 3305 3306
-CONECT 3305 3304
-CONECT 3306 3304
-CONECT 3307 3308 3309
-CONECT 3308 3307
-CONECT 3309 3307
-CONECT 3310 3311 3312
-CONECT 3311 3310
-CONECT 3312 3310
-CONECT 3313 3314 3315
-CONECT 3314 3313
-CONECT 3315 3313
-CONECT 3316 3317 3318
-CONECT 3317 3316
-CONECT 3318 3316
-CONECT 3319 3320 3321
-CONECT 3320 3319
-CONECT 3321 3319
-CONECT 3322 3323 3324
-CONECT 3323 3322
-CONECT 3324 3322
-CONECT 3325 3326 3327
-CONECT 3326 3325
-CONECT 3327 3325
-CONECT 3328 3329 3330
-CONECT 3329 3328
-CONECT 3330 3328
-CONECT 3331 3332 3333
-CONECT 3332 3331
-CONECT 3333 3331
-CONECT 3334 3335 3336
-CONECT 3335 3334
-CONECT 3336 3334
-CONECT 3337 3338 3339
-CONECT 3338 3337
-CONECT 3339 3337
-CONECT 3340 3341 3342
-CONECT 3341 3340
-CONECT 3342 3340
-CONECT 3343 3344 3345
-CONECT 3344 3343
-CONECT 3345 3343
-CONECT 3346 3347 3348
-CONECT 3347 3346
-CONECT 3348 3346
-CONECT 3349 3350 3351
-CONECT 3350 3349
-CONECT 3351 3349
-CONECT 3352 3353 3354
-CONECT 3353 3352
-CONECT 3354 3352
-CONECT 3355 3356 3357
-CONECT 3356 3355
-CONECT 3357 3355
-CONECT 3358 3359 3360
-CONECT 3359 3358
-CONECT 3360 3358
-CONECT 3361 3362 3363
-CONECT 3362 3361
-CONECT 3363 3361
-CONECT 3364 3365 3366
-CONECT 3365 3364
-CONECT 3366 3364
-CONECT 3367 3368 3369
-CONECT 3368 3367
-CONECT 3369 3367
-CONECT 3370 3371 3372
-CONECT 3371 3370
-CONECT 3372 3370
-CONECT 3373 3374 3375
-CONECT 3374 3373
-CONECT 3375 3373
-CONECT 3376 3377 3378
-CONECT 3377 3376
-CONECT 3378 3376
-CONECT 3379 3380 3381
-CONECT 3380 3379
-CONECT 3381 3379
-CONECT 3382 3383 3384
-CONECT 3383 3382
-CONECT 3384 3382
-CONECT 3385 3386 3387
-CONECT 3386 3385
-CONECT 3387 3385
-CONECT 3388 3389 3390
-CONECT 3389 3388
-CONECT 3390 3388
-CONECT 3391 3392 3393
-CONECT 3392 3391
-CONECT 3393 3391
-CONECT 3394 3395 3396
-CONECT 3395 3394
-CONECT 3396 3394
-CONECT 3397 3398 3399
-CONECT 3398 3397
-CONECT 3399 3397
-CONECT 3400 3401 3402
-CONECT 3401 3400
-CONECT 3402 3400
-CONECT 3403 3404 3405
-CONECT 3404 3403
-CONECT 3405 3403
-CONECT 3406 3407 3408
-CONECT 3407 3406
-CONECT 3408 3406
-CONECT 3409 3410 3411
-CONECT 3410 3409
-CONECT 3411 3409
-CONECT 3412 3413 3414
-CONECT 3413 3412
-CONECT 3414 3412
-CONECT 3415 3416 3417
-CONECT 3416 3415
-CONECT 3417 3415
-CONECT 3418 3419 3420
-CONECT 3419 3418
-CONECT 3420 3418
-CONECT 3421 3422 3423
-CONECT 3422 3421
-CONECT 3423 3421
-CONECT 3424 3425 3426
-CONECT 3425 3424
-CONECT 3426 3424
-CONECT 3427 3428 3429
-CONECT 3428 3427
-CONECT 3429 3427
-CONECT 3430 3431 3432
-CONECT 3431 3430
-CONECT 3432 3430
-CONECT 3433 3434 3435
-CONECT 3434 3433
-CONECT 3435 3433
-CONECT 3436 3437 3438
-CONECT 3437 3436
-CONECT 3438 3436
-CONECT 3439 3440 3441
-CONECT 3440 3439
-CONECT 3441 3439
-CONECT 3442 3443 3444
-CONECT 3443 3442
-CONECT 3444 3442
-CONECT 3445 3446 3447
-CONECT 3446 3445
-CONECT 3447 3445
-CONECT 3448 3449 3450
-CONECT 3449 3448
-CONECT 3450 3448
-CONECT 3451 3452 3453
-CONECT 3452 3451
-CONECT 3453 3451
-CONECT 3454 3455 3456
-CONECT 3455 3454
-CONECT 3456 3454
-CONECT 3457 3458 3459
-CONECT 3458 3457
-CONECT 3459 3457
-CONECT 3460 3461 3462
-CONECT 3461 3460
-CONECT 3462 3460
-CONECT 3463 3464 3465
-CONECT 3464 3463
-CONECT 3465 3463
-CONECT 3466 3467 3468
-CONECT 3467 3466
-CONECT 3468 3466
-CONECT 3469 3470 3471
-CONECT 3470 3469
-CONECT 3471 3469
-CONECT 3472 3473 3474
-CONECT 3473 3472
-CONECT 3474 3472
-CONECT 3475 3476 3477
-CONECT 3476 3475
-CONECT 3477 3475
-CONECT 3478 3479 3480
-CONECT 3479 3478
-CONECT 3480 3478
-CONECT 3481 3482 3483
-CONECT 3482 3481
-CONECT 3483 3481
-CONECT 3484 3485 3486
-CONECT 3485 3484
-CONECT 3486 3484
-CONECT 3487 3488 3489
-CONECT 3488 3487
-CONECT 3489 3487
-CONECT 3490 3491 3492
-CONECT 3491 3490
-CONECT 3492 3490
-CONECT 3493 3494 3495
-CONECT 3494 3493
-CONECT 3495 3493
-CONECT 3496 3497 3498
-CONECT 3497 3496
-CONECT 3498 3496
-CONECT 3499 3500 3501
-CONECT 3500 3499
-CONECT 3501 3499
-CONECT 3502 3503 3504
-CONECT 3503 3502
-CONECT 3504 3502
-CONECT 3505 3506 3507
-CONECT 3506 3505
-CONECT 3507 3505
-CONECT 3508 3509 3510
-CONECT 3509 3508
-CONECT 3510 3508
-CONECT 3511 3512 3513
-CONECT 3512 3511
-CONECT 3513 3511
-CONECT 3514 3515 3516
-CONECT 3515 3514
-CONECT 3516 3514
-CONECT 3517 3518 3519
-CONECT 3518 3517
-CONECT 3519 3517
-CONECT 3520 3521 3522
-CONECT 3521 3520
-CONECT 3522 3520
-CONECT 3523 3524 3525
-CONECT 3524 3523
-CONECT 3525 3523
-CONECT 3526 3527 3528
-CONECT 3527 3526
-CONECT 3528 3526
-CONECT 3529 3530 3531
-CONECT 3530 3529
-CONECT 3531 3529
-CONECT 3532 3533 3534
-CONECT 3533 3532
-CONECT 3534 3532
-CONECT 3535 3536 3537
-CONECT 3536 3535
-CONECT 3537 3535
-CONECT 3538 3539 3540
-CONECT 3539 3538
-CONECT 3540 3538
-CONECT 3541 3542 3543
-CONECT 3542 3541
-CONECT 3543 3541
-CONECT 3544 3545 3546
-CONECT 3545 3544
-CONECT 3546 3544
-CONECT 3547 3548 3549
-CONECT 3548 3547
-CONECT 3549 3547
-CONECT 3550 3551 3552
-CONECT 3551 3550
-CONECT 3552 3550
-CONECT 3553 3554 3555
-CONECT 3554 3553
-CONECT 3555 3553
-CONECT 3556 3557 3558
-CONECT 3557 3556
-CONECT 3558 3556
-CONECT 3559 3560 3561
-CONECT 3560 3559
-CONECT 3561 3559
-CONECT 3562 3563 3564
-CONECT 3563 3562
-CONECT 3564 3562
-CONECT 3565 3566 3567
-CONECT 3566 3565
-CONECT 3567 3565
-CONECT 3568 3569 3570
-CONECT 3569 3568
-CONECT 3570 3568
-CONECT 3571 3572 3573
-CONECT 3572 3571
-CONECT 3573 3571
-CONECT 3574 3575 3576
-CONECT 3575 3574
-CONECT 3576 3574
-CONECT 3577 3578 3579
-CONECT 3578 3577
-CONECT 3579 3577
-CONECT 3580 3581 3582
-CONECT 3581 3580
-CONECT 3582 3580
-CONECT 3583 3584 3585
-CONECT 3584 3583
-CONECT 3585 3583
-CONECT 3586 3587 3588
-CONECT 3587 3586
-CONECT 3588 3586
-CONECT 3589 3590 3591
-CONECT 3590 3589
-CONECT 3591 3589
-CONECT 3592 3593 3594
-CONECT 3593 3592
-CONECT 3594 3592
-CONECT 3595 3596 3597
-CONECT 3596 3595
-CONECT 3597 3595
-CONECT 3598 3599 3600
-CONECT 3599 3598
-CONECT 3600 3598
-CONECT 3601 3602 3603
-CONECT 3602 3601
-CONECT 3603 3601
-CONECT 3604 3605 3606
-CONECT 3605 3604
-CONECT 3606 3604
-CONECT 3607 3608 3609
-CONECT 3608 3607
-CONECT 3609 3607
-CONECT 3610 3611 3612
-CONECT 3611 3610
-CONECT 3612 3610
-CONECT 3613 3614 3615
-CONECT 3614 3613
-CONECT 3615 3613
-CONECT 3616 3617 3618
-CONECT 3617 3616
-CONECT 3618 3616
-CONECT 3619 3620 3621
-CONECT 3620 3619
-CONECT 3621 3619
-CONECT 3622 3623 3624
-CONECT 3623 3622
-CONECT 3624 3622
-CONECT 3625 3626 3627
-CONECT 3626 3625
-CONECT 3627 3625
-CONECT 3628 3629 3630
-CONECT 3629 3628
-CONECT 3630 3628
-CONECT 3631 3632 3633
-CONECT 3632 3631
-CONECT 3633 3631
-CONECT 3634 3635 3636
-CONECT 3635 3634
-CONECT 3636 3634
-CONECT 3637 3638 3639
-CONECT 3638 3637
-CONECT 3639 3637
-CONECT 3640 3641 3642
-CONECT 3641 3640
-CONECT 3642 3640
-CONECT 3643 3644 3645
-CONECT 3644 3643
-CONECT 3645 3643
-CONECT 3646 3647 3648
-CONECT 3647 3646
-CONECT 3648 3646
-CONECT 3649 3650 3651
-CONECT 3650 3649
-CONECT 3651 3649
-CONECT 3652 3653 3654
-CONECT 3653 3652
-CONECT 3654 3652
-CONECT 3655 3656 3657
-CONECT 3656 3655
-CONECT 3657 3655
-CONECT 3658 3659 3660
-CONECT 3659 3658
-CONECT 3660 3658
-CONECT 3661 3662 3663
-CONECT 3662 3661
-CONECT 3663 3661
-CONECT 3664 3665 3666
-CONECT 3665 3664
-CONECT 3666 3664
-CONECT 3667 3668 3669
-CONECT 3668 3667
-CONECT 3669 3667
-CONECT 3670 3671 3672
-CONECT 3671 3670
-CONECT 3672 3670
-CONECT 3673 3674 3675
-CONECT 3674 3673
-CONECT 3675 3673
-CONECT 3676 3677 3678
-CONECT 3677 3676
-CONECT 3678 3676
-CONECT 3679 3680 3681
-CONECT 3680 3679
-CONECT 3681 3679
-CONECT 3682 3683 3684
-CONECT 3683 3682
-CONECT 3684 3682
-CONECT 3685 3686 3687
-CONECT 3686 3685
-CONECT 3687 3685
-CONECT 3688 3689 3690
-CONECT 3689 3688
-CONECT 3690 3688
-CONECT 3691 3692 3693
-CONECT 3692 3691
-CONECT 3693 3691
-CONECT 3694 3695 3696
-CONECT 3695 3694
-CONECT 3696 3694
-CONECT 3697 3698 3699
-CONECT 3698 3697
-CONECT 3699 3697
-CONECT 3700 3701 3702
-CONECT 3701 3700
-CONECT 3702 3700
-CONECT 3703 3704 3705
-CONECT 3704 3703
-CONECT 3705 3703
-CONECT 3706 3707 3708
-CONECT 3707 3706
-CONECT 3708 3706
-CONECT 3709 3710 3711
-CONECT 3710 3709
-CONECT 3711 3709
-CONECT 3712 3713 3714
-CONECT 3713 3712
-CONECT 3714 3712
-CONECT 3715 3716 3717
-CONECT 3716 3715
-CONECT 3717 3715
-CONECT 3718 3719 3720
-CONECT 3719 3718
-CONECT 3720 3718
-CONECT 3721 3722 3723
-CONECT 3722 3721
-CONECT 3723 3721
-CONECT 3724 3725 3726
-CONECT 3725 3724
-CONECT 3726 3724
-CONECT 3727 3728 3729
-CONECT 3728 3727
-CONECT 3729 3727
-CONECT 3730 3731 3732
-CONECT 3731 3730
-CONECT 3732 3730
-CONECT 3733 3734 3735
-CONECT 3734 3733
-CONECT 3735 3733
-CONECT 3736 3737 3738
-CONECT 3737 3736
-CONECT 3738 3736
-CONECT 3739 3740 3741
-CONECT 3740 3739
-CONECT 3741 3739
-CONECT 3742 3743 3744
-CONECT 3743 3742
-CONECT 3744 3742
-CONECT 3745 3746 3747
-CONECT 3746 3745
-CONECT 3747 3745
-CONECT 3748 3749 3750
-CONECT 3749 3748
-CONECT 3750 3748
-CONECT 3751 3752 3753
-CONECT 3752 3751
-CONECT 3753 3751
-CONECT 3754 3755 3756
-CONECT 3755 3754
-CONECT 3756 3754
-CONECT 3757 3758 3759
-CONECT 3758 3757
-CONECT 3759 3757
-CONECT 3760 3761 3762
-CONECT 3761 3760
-CONECT 3762 3760
-CONECT 3763 3764 3765
-CONECT 3764 3763
-CONECT 3765 3763
-CONECT 3766 3767 3768
-CONECT 3767 3766
-CONECT 3768 3766
-CONECT 3769 3770 3771
-CONECT 3770 3769
-CONECT 3771 3769
-CONECT 3772 3773 3774
-CONECT 3773 3772
-CONECT 3774 3772
-CONECT 3775 3776 3777
-CONECT 3776 3775
-CONECT 3777 3775
-CONECT 3778 3779 3780
-CONECT 3779 3778
-CONECT 3780 3778
-CONECT 3781 3782 3783
-CONECT 3782 3781
-CONECT 3783 3781
-CONECT 3784 3785 3786
-CONECT 3785 3784
-CONECT 3786 3784
-CONECT 3787 3788 3789
-CONECT 3788 3787
-CONECT 3789 3787
-CONECT 3790 3791 3792
-CONECT 3791 3790
-CONECT 3792 3790
-CONECT 3793 3794 3795
-CONECT 3794 3793
-CONECT 3795 3793
-CONECT 3796 3797 3798
-CONECT 3797 3796
-CONECT 3798 3796
-CONECT 3799 3800 3801
-CONECT 3800 3799
-CONECT 3801 3799
-CONECT 3802 3803 3804
-CONECT 3803 3802
-CONECT 3804 3802
-CONECT 3805 3806 3807
-CONECT 3806 3805
-CONECT 3807 3805
-CONECT 3808 3809 3810
-CONECT 3809 3808
-CONECT 3810 3808
-CONECT 3811 3812 3813
-CONECT 3812 3811
-CONECT 3813 3811
-CONECT 3814 3815 3816
-CONECT 3815 3814
-CONECT 3816 3814
-CONECT 3817 3818 3819
-CONECT 3818 3817
-CONECT 3819 3817
-CONECT 3820 3821 3822
-CONECT 3821 3820
-CONECT 3822 3820
-CONECT 3823 3824 3825
-CONECT 3824 3823
-CONECT 3825 3823
-CONECT 3826 3827 3828
-CONECT 3827 3826
-CONECT 3828 3826
-CONECT 3829 3830 3831
-CONECT 3830 3829
-CONECT 3831 3829
-CONECT 3832 3833 3834
-CONECT 3833 3832
-CONECT 3834 3832
-CONECT 3835 3836 3837
-CONECT 3836 3835
-CONECT 3837 3835
-CONECT 3838 3839 3840
-CONECT 3839 3838
-CONECT 3840 3838
-CONECT 3841 3842 3843
-CONECT 3842 3841
-CONECT 3843 3841
-CONECT 3844 3845 3846
-CONECT 3845 3844
-CONECT 3846 3844
-CONECT 3847 3848 3849
-CONECT 3848 3847
-CONECT 3849 3847
-CONECT 3850 3851 3852
-CONECT 3851 3850
-CONECT 3852 3850
-CONECT 3853 3854 3855
-CONECT 3854 3853
-CONECT 3855 3853
-CONECT 3856 3857 3858
-CONECT 3857 3856
-CONECT 3858 3856
-CONECT 3859 3860 3861
-CONECT 3860 3859
-CONECT 3861 3859
-CONECT 3862 3863 3864
-CONECT 3863 3862
-CONECT 3864 3862
-CONECT 3865 3866 3867
-CONECT 3866 3865
-CONECT 3867 3865
-CONECT 3868 3869 3870
-CONECT 3869 3868
-CONECT 3870 3868
-CONECT 3871 3872 3873
-CONECT 3872 3871
-CONECT 3873 3871
-CONECT 3874 3875 3876
-CONECT 3875 3874
-CONECT 3876 3874
-CONECT 3877 3878 3879
-CONECT 3878 3877
-CONECT 3879 3877
-CONECT 3880 3881 3882
-CONECT 3881 3880
-CONECT 3882 3880
-CONECT 3883 3884 3885
-CONECT 3884 3883
-CONECT 3885 3883
-CONECT 3886 3887 3888
-CONECT 3887 3886
-CONECT 3888 3886
-CONECT 3889 3890 3891
-CONECT 3890 3889
-CONECT 3891 3889
-CONECT 3892 3893 3894
-CONECT 3893 3892
-CONECT 3894 3892
-CONECT 3895 3896 3897
-CONECT 3896 3895
-CONECT 3897 3895
-CONECT 3898 3899 3900
-CONECT 3899 3898
-CONECT 3900 3898
-CONECT 3901 3902 3903
-CONECT 3902 3901
-CONECT 3903 3901
-CONECT 3904 3905 3906
-CONECT 3905 3904
-CONECT 3906 3904
-CONECT 3907 3908 3909
-CONECT 3908 3907
-CONECT 3909 3907
-CONECT 3910 3911 3912
-CONECT 3911 3910
-CONECT 3912 3910
-CONECT 3913 3914 3915
-CONECT 3914 3913
-CONECT 3915 3913
-CONECT 3916 3917 3918
-CONECT 3917 3916
-CONECT 3918 3916
-CONECT 3919 3920 3921
-CONECT 3920 3919
-CONECT 3921 3919
-CONECT 3922 3923 3924
-CONECT 3923 3922
-CONECT 3924 3922
-CONECT 3925 3926 3927
-CONECT 3926 3925
-CONECT 3927 3925
-CONECT 3928 3929 3930
-CONECT 3929 3928
-CONECT 3930 3928
-CONECT 3931 3932 3933
-CONECT 3932 3931
-CONECT 3933 3931
-CONECT 3934 3935 3936
-CONECT 3935 3934
-CONECT 3936 3934
-CONECT 3937 3938 3939
-CONECT 3938 3937
-CONECT 3939 3937
-CONECT 3940 3941 3942
-CONECT 3941 3940
-CONECT 3942 3940
-CONECT 3943 3944 3945
-CONECT 3944 3943
-CONECT 3945 3943
-CONECT 3946 3947 3948
-CONECT 3947 3946
-CONECT 3948 3946
-CONECT 3949 3950 3951
-CONECT 3950 3949
-CONECT 3951 3949
-CONECT 3952 3953 3954
-CONECT 3953 3952
-CONECT 3954 3952
-CONECT 3955 3956 3957
-CONECT 3956 3955
-CONECT 3957 3955
-CONECT 3958 3959 3960
-CONECT 3959 3958
-CONECT 3960 3958
-CONECT 3961 3962 3963
-CONECT 3962 3961
-CONECT 3963 3961
-CONECT 3964 3965 3966
-CONECT 3965 3964
-CONECT 3966 3964
-CONECT 3967 3968 3969
-CONECT 3968 3967
-CONECT 3969 3967
-CONECT 3970 3971 3972
-CONECT 3971 3970
-CONECT 3972 3970
-CONECT 3973 3974 3975
-CONECT 3974 3973
-CONECT 3975 3973
-CONECT 3976 3977 3978
-CONECT 3977 3976
-CONECT 3978 3976
-CONECT 3979 3980 3981
-CONECT 3980 3979
-CONECT 3981 3979
-CONECT 3982 3983 3984
-CONECT 3983 3982
-CONECT 3984 3982
-CONECT 3985 3986 3987
-CONECT 3986 3985
-CONECT 3987 3985
-CONECT 3988 3989 3990
-CONECT 3989 3988
-CONECT 3990 3988
-CONECT 3991 3992 3993
-CONECT 3992 3991
-CONECT 3993 3991
-CONECT 3994 3995 3996
-CONECT 3995 3994
-CONECT 3996 3994
-CONECT 3997 3998 3999
-CONECT 3998 3997
-CONECT 3999 3997
-CONECT 4000 4001 4002
-CONECT 4001 4000
-CONECT 4002 4000
-CONECT 4003 4004 4005
-CONECT 4004 4003
-CONECT 4005 4003
-CONECT 4006 4007 4008
-CONECT 4007 4006
-CONECT 4008 4006
-CONECT 4009 4010 4011
-CONECT 4010 4009
-CONECT 4011 4009
-CONECT 4012 4013 4014
-CONECT 4013 4012
-CONECT 4014 4012
-CONECT 4015 4016 4017
-CONECT 4016 4015
-CONECT 4017 4015
-CONECT 4018 4019 4020
-CONECT 4019 4018
-CONECT 4020 4018
-CONECT 4021 4022 4023
-CONECT 4022 4021
-CONECT 4023 4021
-CONECT 4024 4025 4026
-CONECT 4025 4024
-CONECT 4026 4024
-CONECT 4027 4028 4029
-CONECT 4028 4027
-CONECT 4029 4027
-CONECT 4030 4031 4032
-CONECT 4031 4030
-CONECT 4032 4030
-CONECT 4033 4034 4035
-CONECT 4034 4033
-CONECT 4035 4033
-CONECT 4036 4037 4038
-CONECT 4037 4036
-CONECT 4038 4036
-CONECT 4039 4040 4041
-CONECT 4040 4039
-CONECT 4041 4039
-CONECT 4042 4043 4044
-CONECT 4043 4042
-CONECT 4044 4042
-CONECT 4045 4046 4047
-CONECT 4046 4045
-CONECT 4047 4045
-CONECT 4048 4049 4050
-CONECT 4049 4048
-CONECT 4050 4048
-CONECT 4051 4052 4053
-CONECT 4052 4051
-CONECT 4053 4051
-CONECT 4054 4055 4056
-CONECT 4055 4054
-CONECT 4056 4054
-CONECT 4057 4058 4059
-CONECT 4058 4057
-CONECT 4059 4057
-CONECT 4060 4061 4062
-CONECT 4061 4060
-CONECT 4062 4060
-CONECT 4063 4064 4065
-CONECT 4064 4063
-CONECT 4065 4063
-CONECT 4066 4067 4068
-CONECT 4067 4066
-CONECT 4068 4066
-CONECT 4069 4070 4071
-CONECT 4070 4069
-CONECT 4071 4069
-CONECT 4072 4073 4074
-CONECT 4073 4072
-CONECT 4074 4072
-CONECT 4075 4076 4077
-CONECT 4076 4075
-CONECT 4077 4075
-CONECT 4078 4079 4080
-CONECT 4079 4078
-CONECT 4080 4078
-CONECT 4081 4082 4083
-CONECT 4082 4081
-CONECT 4083 4081
-CONECT 4084 4085 4086
-CONECT 4085 4084
-CONECT 4086 4084
-CONECT 4087 4088 4089
-CONECT 4088 4087
-CONECT 4089 4087
-CONECT 4090 4091 4092
-CONECT 4091 4090
-CONECT 4092 4090
-CONECT 4093 4094 4095
-CONECT 4094 4093
-CONECT 4095 4093
-CONECT 4096 4097 4098
-CONECT 4097 4096
-CONECT 4098 4096
-CONECT 4099 4100 4101
-CONECT 4100 4099
-CONECT 4101 4099
-CONECT 4102 4103 4104
-CONECT 4103 4102
-CONECT 4104 4102
-CONECT 4105 4106 4107
-CONECT 4106 4105
-CONECT 4107 4105
-CONECT 4108 4109 4110
-CONECT 4109 4108
-CONECT 4110 4108
-CONECT 4111 4112 4113
-CONECT 4112 4111
-CONECT 4113 4111
-CONECT 4114 4115 4116
-CONECT 4115 4114
-CONECT 4116 4114
-CONECT 4117 4118 4119
-CONECT 4118 4117
-CONECT 4119 4117
-CONECT 4120 4121 4122
-CONECT 4121 4120
-CONECT 4122 4120
-CONECT 4123 4124 4125
-CONECT 4124 4123
-CONECT 4125 4123
-CONECT 4126 4127 4128
-CONECT 4127 4126
-CONECT 4128 4126
-CONECT 4129 4130 4131
-CONECT 4130 4129
-CONECT 4131 4129
-CONECT 4132 4133 4134
-CONECT 4133 4132
-CONECT 4134 4132
-CONECT 4135 4136 4137
-CONECT 4136 4135
-CONECT 4137 4135
-CONECT 4138 4139 4140
-CONECT 4139 4138
-CONECT 4140 4138
-CONECT 4141 4142 4143
-CONECT 4142 4141
-CONECT 4143 4141
-CONECT 4144 4145 4146
-CONECT 4145 4144
-CONECT 4146 4144
-CONECT 4147 4148 4149
-CONECT 4148 4147
-CONECT 4149 4147
-CONECT 4150 4151 4152
-CONECT 4151 4150
-CONECT 4152 4150
-CONECT 4153 4154 4155
-CONECT 4154 4153
-CONECT 4155 4153
-CONECT 4156 4157 4158
-CONECT 4157 4156
-CONECT 4158 4156
-CONECT 4159 4160 4161
-CONECT 4160 4159
-CONECT 4161 4159
-CONECT 4162 4163 4164
-CONECT 4163 4162
-CONECT 4164 4162
-CONECT 4165 4166 4167
-CONECT 4166 4165
-CONECT 4167 4165
-CONECT 4168 4169 4170
-CONECT 4169 4168
-CONECT 4170 4168
-CONECT 4171 4172 4173
-CONECT 4172 4171
-CONECT 4173 4171
-CONECT 4174 4175 4176
-CONECT 4175 4174
-CONECT 4176 4174
-CONECT 4177 4178 4179
-CONECT 4178 4177
-CONECT 4179 4177
-CONECT 4180 4181 4182
-CONECT 4181 4180
-CONECT 4182 4180
-CONECT 4183 4184 4185
-CONECT 4184 4183
-CONECT 4185 4183
-CONECT 4186 4187 4188
-CONECT 4187 4186
-CONECT 4188 4186
-CONECT 4189 4190 4191
-CONECT 4190 4189
-CONECT 4191 4189
-CONECT 4192 4193 4194
-CONECT 4193 4192
-CONECT 4194 4192
-CONECT 4195 4196 4197
-CONECT 4196 4195
-CONECT 4197 4195
-CONECT 4198 4199 4200
-CONECT 4199 4198
-CONECT 4200 4198
-CONECT 4201 4202 4203
-CONECT 4202 4201
-CONECT 4203 4201
-CONECT 4204 4205 4206
-CONECT 4205 4204
-CONECT 4206 4204
-CONECT 4207 4208 4209
-CONECT 4208 4207
-CONECT 4209 4207
-CONECT 4210 4211 4212
-CONECT 4211 4210
-CONECT 4212 4210
-CONECT 4213 4214 4215
-CONECT 4214 4213
-CONECT 4215 4213
-CONECT 4216 4217 4218
-CONECT 4217 4216
-CONECT 4218 4216
-CONECT 4219 4220 4221
-CONECT 4220 4219
-CONECT 4221 4219
-CONECT 4222 4223 4224
-CONECT 4223 4222
-CONECT 4224 4222
-CONECT 4225 4226 4227
-CONECT 4226 4225
-CONECT 4227 4225
-CONECT 4228 4229 4230
-CONECT 4229 4228
-CONECT 4230 4228
-CONECT 4231 4232 4233
-CONECT 4232 4231
-CONECT 4233 4231
-CONECT 4234 4235 4236
-CONECT 4235 4234
-CONECT 4236 4234
-CONECT 4237 4238 4239
-CONECT 4238 4237
-CONECT 4239 4237
-CONECT 4240 4241 4242
-CONECT 4241 4240
-CONECT 4242 4240
-CONECT 4243 4244 4245
-CONECT 4244 4243
-CONECT 4245 4243
-CONECT 4246 4247 4248
-CONECT 4247 4246
-CONECT 4248 4246
-CONECT 4249 4250 4251
-CONECT 4250 4249
-CONECT 4251 4249
-CONECT 4252 4253 4254
-CONECT 4253 4252
-CONECT 4254 4252
-CONECT 4255 4256 4257
-CONECT 4256 4255
-CONECT 4257 4255
-CONECT 4258 4259 4260
-CONECT 4259 4258
-CONECT 4260 4258
-CONECT 4261 4262 4263
-CONECT 4262 4261
-CONECT 4263 4261
-CONECT 4264 4265 4266
-CONECT 4265 4264
-CONECT 4266 4264
-CONECT 4267 4268 4269
-CONECT 4268 4267
-CONECT 4269 4267
-CONECT 4270 4271 4272
-CONECT 4271 4270
-CONECT 4272 4270
-CONECT 4273 4274 4275
-CONECT 4274 4273
-CONECT 4275 4273
-CONECT 4276 4277 4278
-CONECT 4277 4276
-CONECT 4278 4276
-CONECT 4279 4280 4281
-CONECT 4280 4279
-CONECT 4281 4279
-CONECT 4282 4283 4284
-CONECT 4283 4282
-CONECT 4284 4282
-CONECT 4285 4286 4287
-CONECT 4286 4285
-CONECT 4287 4285
-CONECT 4288 4289 4290
-CONECT 4289 4288
-CONECT 4290 4288
-CONECT 4291 4292 4293
-CONECT 4292 4291
-CONECT 4293 4291
-CONECT 4294 4295 4296
-CONECT 4295 4294
-CONECT 4296 4294
-CONECT 4297 4298 4299
-CONECT 4298 4297
-CONECT 4299 4297
-CONECT 4300 4301 4302
-CONECT 4301 4300
-CONECT 4302 4300
-CONECT 4303 4304 4305
-CONECT 4304 4303
-CONECT 4305 4303
-CONECT 4306 4307 4308
-CONECT 4307 4306
-CONECT 4308 4306
-CONECT 4309 4310 4311
-CONECT 4310 4309
-CONECT 4311 4309
-CONECT 4312 4313 4314
-CONECT 4313 4312
-CONECT 4314 4312
-CONECT 4315 4316 4317
-CONECT 4316 4315
-CONECT 4317 4315
-CONECT 4318 4319 4320
-CONECT 4319 4318
-CONECT 4320 4318
-CONECT 4321 4322 4323
-CONECT 4322 4321
-CONECT 4323 4321
-CONECT 4324 4325 4326
-CONECT 4325 4324
-CONECT 4326 4324
-CONECT 4327 4328 4329
-CONECT 4328 4327
-CONECT 4329 4327
-CONECT 4330 4331 4332
-CONECT 4331 4330
-CONECT 4332 4330
-CONECT 4333 4334 4335
-CONECT 4334 4333
-CONECT 4335 4333
-CONECT 4336 4337 4338
-CONECT 4337 4336
-CONECT 4338 4336
-CONECT 4339 4340 4341
-CONECT 4340 4339
-CONECT 4341 4339
-CONECT 4342 4343 4344
-CONECT 4343 4342
-CONECT 4344 4342
-CONECT 4345 4346 4347
-CONECT 4346 4345
-CONECT 4347 4345
-CONECT 4348 4349 4350
-CONECT 4349 4348
-CONECT 4350 4348
-CONECT 4351 4352 4353
-CONECT 4352 4351
-CONECT 4353 4351
-CONECT 4354 4355 4356
-CONECT 4355 4354
-CONECT 4356 4354
-CONECT 4357 4358 4359
-CONECT 4358 4357
-CONECT 4359 4357
-CONECT 4360 4361 4362
-CONECT 4361 4360
-CONECT 4362 4360
-CONECT 4363 4364 4365
-CONECT 4364 4363
-CONECT 4365 4363
-CONECT 4366 4367 4368
-CONECT 4367 4366
-CONECT 4368 4366
-CONECT 4369 4370 4371
-CONECT 4370 4369
-CONECT 4371 4369
-CONECT 4372 4373 4374
-CONECT 4373 4372
-CONECT 4374 4372
-CONECT 4375 4376 4377
-CONECT 4376 4375
-CONECT 4377 4375
-CONECT 4378 4379 4380
-CONECT 4379 4378
-CONECT 4380 4378
-CONECT 4381 4382 4383
-CONECT 4382 4381
-CONECT 4383 4381
-CONECT 4384 4385 4386
-CONECT 4385 4384
-CONECT 4386 4384
-CONECT 4387 4388 4389
-CONECT 4388 4387
-CONECT 4389 4387
-CONECT 4390 4391 4392
-CONECT 4391 4390
-CONECT 4392 4390
-CONECT 4393 4394 4395
-CONECT 4394 4393
-CONECT 4395 4393
-CONECT 4396 4397 4398
-CONECT 4397 4396
-CONECT 4398 4396
-CONECT 4399 4400 4401
-CONECT 4400 4399
-CONECT 4401 4399
-CONECT 4402 4403 4404
-CONECT 4403 4402
-CONECT 4404 4402
-CONECT 4405 4406 4407
-CONECT 4406 4405
-CONECT 4407 4405
-CONECT 4408 4409 4410
-CONECT 4409 4408
-CONECT 4410 4408
-CONECT 4411 4412 4413
-CONECT 4412 4411
-CONECT 4413 4411
-CONECT 4414 4415 4416
-CONECT 4415 4414
-CONECT 4416 4414
-CONECT 4417 4418 4419
-CONECT 4418 4417
-CONECT 4419 4417
-CONECT 4420 4421 4422
-CONECT 4421 4420
-CONECT 4422 4420
-CONECT 4423 4424 4425
-CONECT 4424 4423
-CONECT 4425 4423
-CONECT 4426 4427 4428
-CONECT 4427 4426
-CONECT 4428 4426
-CONECT 4429 4430 4431
-CONECT 4430 4429
-CONECT 4431 4429
-CONECT 4432 4433 4434
-CONECT 4433 4432
-CONECT 4434 4432
-CONECT 4435 4436 4437
-CONECT 4436 4435
-CONECT 4437 4435
-CONECT 4438 4439 4440
-CONECT 4439 4438
-CONECT 4440 4438
-CONECT 4441 4442 4443
-CONECT 4442 4441
-CONECT 4443 4441
-CONECT 4444 4445 4446
-CONECT 4445 4444
-CONECT 4446 4444
-CONECT 4447 4448 4449
-CONECT 4448 4447
-CONECT 4449 4447
-CONECT 4450 4451 4452
-CONECT 4451 4450
-CONECT 4452 4450
-CONECT 4453 4454 4455
-CONECT 4454 4453
-CONECT 4455 4453
-CONECT 4456 4457 4458
-CONECT 4457 4456
-CONECT 4458 4456
-CONECT 4459 4460 4461
-CONECT 4460 4459
-CONECT 4461 4459
-CONECT 4462 4463 4464
-CONECT 4463 4462
-CONECT 4464 4462
-CONECT 4465 4466 4467
-CONECT 4466 4465
-CONECT 4467 4465
-CONECT 4468 4469 4470
-CONECT 4469 4468
-CONECT 4470 4468
-CONECT 4471 4472 4473
-CONECT 4472 4471
-CONECT 4473 4471
-CONECT 4474 4475 4476
-CONECT 4475 4474
-CONECT 4476 4474
-CONECT 4477 4478 4479
-CONECT 4478 4477
-CONECT 4479 4477
-CONECT 4480 4481 4482
-CONECT 4481 4480
-CONECT 4482 4480
-CONECT 4483 4484 4485
-CONECT 4484 4483
-CONECT 4485 4483
-CONECT 4486 4487 4488
-CONECT 4487 4486
-CONECT 4488 4486
-CONECT 4489 4490 4491
-CONECT 4490 4489
-CONECT 4491 4489
-CONECT 4492 4493 4494
-CONECT 4493 4492
-CONECT 4494 4492
-CONECT 4495 4496 4497
-CONECT 4496 4495
-CONECT 4497 4495
-CONECT 4498 4499 4500
-CONECT 4499 4498
-CONECT 4500 4498
-CONECT 4501 4502 4503
-CONECT 4502 4501
-CONECT 4503 4501
-CONECT 4504 4505 4506
-CONECT 4505 4504
-CONECT 4506 4504
-CONECT 4507 4508 4509
-CONECT 4508 4507
-CONECT 4509 4507
-CONECT 4510 4511 4512
-CONECT 4511 4510
-CONECT 4512 4510
-CONECT 4513 4514 4515
-CONECT 4514 4513
-CONECT 4515 4513
-CONECT 4516 4517 4518
-CONECT 4517 4516
-CONECT 4518 4516
-CONECT 4519 4520 4521
-CONECT 4520 4519
-CONECT 4521 4519
-CONECT 4522 4523 4524
-CONECT 4523 4522
-CONECT 4524 4522
-CONECT 4525 4526 4527
-CONECT 4526 4525
-CONECT 4527 4525
-CONECT 4528 4529 4530
-CONECT 4529 4528
-CONECT 4530 4528
-CONECT 4531 4532 4533
-CONECT 4532 4531
-CONECT 4533 4531
-CONECT 4534 4535 4536
-CONECT 4535 4534
-CONECT 4536 4534
-CONECT 4537 4538 4539
-CONECT 4538 4537
-CONECT 4539 4537
-CONECT 4540 4541 4542
-CONECT 4541 4540
-CONECT 4542 4540
-CONECT 4543 4544 4545
-CONECT 4544 4543
-CONECT 4545 4543
-CONECT 4546 4547 4548
-CONECT 4547 4546
-CONECT 4548 4546
-CONECT 4549 4550 4551
-CONECT 4550 4549
-CONECT 4551 4549
-CONECT 4552 4553 4554
-CONECT 4553 4552
-CONECT 4554 4552
-CONECT 4555 4556 4557
-CONECT 4556 4555
-CONECT 4557 4555
-CONECT 4558 4559 4560
-CONECT 4559 4558
-CONECT 4560 4558
-CONECT 4561 4562 4563
-CONECT 4562 4561
-CONECT 4563 4561
-CONECT 4564 4565 4566
-CONECT 4565 4564
-CONECT 4566 4564
-CONECT 4567 4568 4569
-CONECT 4568 4567
-CONECT 4569 4567
-CONECT 4570 4571 4572
-CONECT 4571 4570
-CONECT 4572 4570
-CONECT 4573 4574 4575
-CONECT 4574 4573
-CONECT 4575 4573
-CONECT 4576 4577 4578
-CONECT 4577 4576
-CONECT 4578 4576
-CONECT 4579 4580 4581
-CONECT 4580 4579
-CONECT 4581 4579
-CONECT 4582 4583 4584
-CONECT 4583 4582
-CONECT 4584 4582
-CONECT 4585 4586 4587
-CONECT 4586 4585
-CONECT 4587 4585
-CONECT 4588 4589 4590
-CONECT 4589 4588
-CONECT 4590 4588
-CONECT 4591 4592 4593
-CONECT 4592 4591
-CONECT 4593 4591
-CONECT 4594 4595 4596
-CONECT 4595 4594
-CONECT 4596 4594
-CONECT 4597 4598 4599
-CONECT 4598 4597
-CONECT 4599 4597
-CONECT 4600 4601 4602
-CONECT 4601 4600
-CONECT 4602 4600
-CONECT 4603 4604 4605
-CONECT 4604 4603
-CONECT 4605 4603
-CONECT 4606 4607 4608
-CONECT 4607 4606
-CONECT 4608 4606
-CONECT 4609 4610 4611
-CONECT 4610 4609
-CONECT 4611 4609
-CONECT 4612 4613 4614
-CONECT 4613 4612
-CONECT 4614 4612
-CONECT 4615 4616 4617
-CONECT 4616 4615
-CONECT 4617 4615
-CONECT 4618 4619 4620
-CONECT 4619 4618
-CONECT 4620 4618
-CONECT 4621 4622 4623
-CONECT 4622 4621
-CONECT 4623 4621
-CONECT 4624 4625 4626
-CONECT 4625 4624
-CONECT 4626 4624
-CONECT 4627 4628 4629
-CONECT 4628 4627
-CONECT 4629 4627
-CONECT 4630 4631 4632
-CONECT 4631 4630
-CONECT 4632 4630
-CONECT 4633 4634 4635
-CONECT 4634 4633
-CONECT 4635 4633
-CONECT 4636 4637 4638
-CONECT 4637 4636
-CONECT 4638 4636
-CONECT 4639 4640 4641
-CONECT 4640 4639
-CONECT 4641 4639
-CONECT 4642 4643 4644
-CONECT 4643 4642
-CONECT 4644 4642
-CONECT 4645 4646 4647
-CONECT 4646 4645
-CONECT 4647 4645
-CONECT 4648 4649 4650
-CONECT 4649 4648
-CONECT 4650 4648
-CONECT 4651 4652 4653
-CONECT 4652 4651
-CONECT 4653 4651
-CONECT 4654 4655 4656
-CONECT 4655 4654
-CONECT 4656 4654
-CONECT 4657 4658 4659
-CONECT 4658 4657
-CONECT 4659 4657
-CONECT 4660 4661 4662
-CONECT 4661 4660
-CONECT 4662 4660
-CONECT 4663 4664 4665
-CONECT 4664 4663
-CONECT 4665 4663
-CONECT 4666 4667 4668
-CONECT 4667 4666
-CONECT 4668 4666
-CONECT 4669 4670 4671
-CONECT 4670 4669
-CONECT 4671 4669
-CONECT 4672 4673 4674
-CONECT 4673 4672
-CONECT 4674 4672
-CONECT 4675 4676 4677
-CONECT 4676 4675
-CONECT 4677 4675
-CONECT 4678 4679 4680
-CONECT 4679 4678
-CONECT 4680 4678
-CONECT 4681 4682 4683
-CONECT 4682 4681
-CONECT 4683 4681
-CONECT 4684 4685 4686
-CONECT 4685 4684
-CONECT 4686 4684
-CONECT 4687 4688 4689
-CONECT 4688 4687
-CONECT 4689 4687
-CONECT 4690 4691 4692
-CONECT 4691 4690
-CONECT 4692 4690
-CONECT 4693 4694 4695
-CONECT 4694 4693
-CONECT 4695 4693
-CONECT 4696 4697 4698
-CONECT 4697 4696
-CONECT 4698 4696
-CONECT 4699 4700 4701
-CONECT 4700 4699
-CONECT 4701 4699
-CONECT 4702 4703 4704
-CONECT 4703 4702
-CONECT 4704 4702
-CONECT 4705 4706 4707
-CONECT 4706 4705
-CONECT 4707 4705
-CONECT 4708 4709 4710
-CONECT 4709 4708
-CONECT 4710 4708
-CONECT 4711 4712 4713
-CONECT 4712 4711
-CONECT 4713 4711
-CONECT 4714 4715 4716
-CONECT 4715 4714
-CONECT 4716 4714
-CONECT 4717 4718 4719
-CONECT 4718 4717
-CONECT 4719 4717
-CONECT 4720 4721 4722
-CONECT 4721 4720
-CONECT 4722 4720
-CONECT 4723 4724 4725
-CONECT 4724 4723
-CONECT 4725 4723
-CONECT 4726 4727 4728
-CONECT 4727 4726
-CONECT 4728 4726
-CONECT 4729 4730 4731
-CONECT 4730 4729
-CONECT 4731 4729
-CONECT 4732 4733 4734
-CONECT 4733 4732
-CONECT 4734 4732
-CONECT 4735 4736 4737
-CONECT 4736 4735
-CONECT 4737 4735
-CONECT 4738 4739 4740
-CONECT 4739 4738
-CONECT 4740 4738
-CONECT 4741 4742 4743
-CONECT 4742 4741
-CONECT 4743 4741
-CONECT 4744 4745 4746
-CONECT 4745 4744
-CONECT 4746 4744
-CONECT 4747 4748 4749
-CONECT 4748 4747
-CONECT 4749 4747
-CONECT 4750 4751 4752
-CONECT 4751 4750
-CONECT 4752 4750
-CONECT 4753 4754 4755
-CONECT 4754 4753
-CONECT 4755 4753
-CONECT 4756 4757 4758
-CONECT 4757 4756
-CONECT 4758 4756
-CONECT 4759 4760 4761
-CONECT 4760 4759
-CONECT 4761 4759
-CONECT 4762 4763 4764
-CONECT 4763 4762
-CONECT 4764 4762
-CONECT 4765 4766 4767
-CONECT 4766 4765
-CONECT 4767 4765
-CONECT 4768 4769 4770
-CONECT 4769 4768
-CONECT 4770 4768
-CONECT 4771 4772 4773
-CONECT 4772 4771
-CONECT 4773 4771
-CONECT 4774 4775 4776
-CONECT 4775 4774
-CONECT 4776 4774
-CONECT 4777 4778 4779
-CONECT 4778 4777
-CONECT 4779 4777
-CONECT 4780 4781 4782
-CONECT 4781 4780
-CONECT 4782 4780
-CONECT 4783 4784 4785
-CONECT 4784 4783
-CONECT 4785 4783
-CONECT 4786 4787 4788
-CONECT 4787 4786
-CONECT 4788 4786
-CONECT 4789 4790 4791
-CONECT 4790 4789
-CONECT 4791 4789
-CONECT 4792 4793 4794
-CONECT 4793 4792
-CONECT 4794 4792
-CONECT 4795 4796 4797
-CONECT 4796 4795
-CONECT 4797 4795
-CONECT 4798 4799 4800
-CONECT 4799 4798
-CONECT 4800 4798
-CONECT 4801 4802 4803
-CONECT 4802 4801
-CONECT 4803 4801
-CONECT 4804 4805 4806
-CONECT 4805 4804
-CONECT 4806 4804
-CONECT 4807 4808 4809
-CONECT 4808 4807
-CONECT 4809 4807
-CONECT 4810 4811 4812
-CONECT 4811 4810
-CONECT 4812 4810
-CONECT 4813 4814 4815
-CONECT 4814 4813
-CONECT 4815 4813
-CONECT 4816 4817 4818
-CONECT 4817 4816
-CONECT 4818 4816
-CONECT 4819 4820 4821
-CONECT 4820 4819
-CONECT 4821 4819
-CONECT 4822 4823 4824
-CONECT 4823 4822
-CONECT 4824 4822
-CONECT 4825 4826 4827
-CONECT 4826 4825
-CONECT 4827 4825
-CONECT 4828 4829 4830
-CONECT 4829 4828
-CONECT 4830 4828
-CONECT 4831 4832 4833
-CONECT 4832 4831
-CONECT 4833 4831
-CONECT 4834 4835 4836
-CONECT 4835 4834
-CONECT 4836 4834
-CONECT 4837 4838 4839
-CONECT 4838 4837
-CONECT 4839 4837
-CONECT 4840 4841 4842
-CONECT 4841 4840
-CONECT 4842 4840
-CONECT 4843 4844 4845
-CONECT 4844 4843
-CONECT 4845 4843
-CONECT 4846 4847 4848
-CONECT 4847 4846
-CONECT 4848 4846
-CONECT 4849 4850 4851
-CONECT 4850 4849
-CONECT 4851 4849
-CONECT 4852 4853 4854
-CONECT 4853 4852
-CONECT 4854 4852
-CONECT 4855 4856 4857
-CONECT 4856 4855
-CONECT 4857 4855
-CONECT 4858 4859 4860
-CONECT 4859 4858
-CONECT 4860 4858
-CONECT 4861 4862 4863
-CONECT 4862 4861
-CONECT 4863 4861
-CONECT 4864 4865 4866
-CONECT 4865 4864
-CONECT 4866 4864
-CONECT 4867 4868 4869
-CONECT 4868 4867
-CONECT 4869 4867
-CONECT 4870 4871 4872
-CONECT 4871 4870
-CONECT 4872 4870
-CONECT 4873 4874 4875
-CONECT 4874 4873
-CONECT 4875 4873
-CONECT 4876 4877 4878
-CONECT 4877 4876
-CONECT 4878 4876
-CONECT 4879 4880 4881
-CONECT 4880 4879
-CONECT 4881 4879
-CONECT 4882 4883 4884
-CONECT 4883 4882
-CONECT 4884 4882
-CONECT 4885 4886 4887
-CONECT 4886 4885
-CONECT 4887 4885
-CONECT 4888 4889 4890
-CONECT 4889 4888
-CONECT 4890 4888
-CONECT 4891 4892 4893
-CONECT 4892 4891
-CONECT 4893 4891
-CONECT 4894 4895 4896
-CONECT 4895 4894
-CONECT 4896 4894
-CONECT 4897 4898 4899
-CONECT 4898 4897
-CONECT 4899 4897
-CONECT 4900 4901 4902
-CONECT 4901 4900
-CONECT 4902 4900
-CONECT 4903 4904 4905
-CONECT 4904 4903
-CONECT 4905 4903
-CONECT 4906 4907 4908
-CONECT 4907 4906
-CONECT 4908 4906
-CONECT 4909 4910 4911
-CONECT 4910 4909
-CONECT 4911 4909
-CONECT 4912 4913 4914
-CONECT 4913 4912
-CONECT 4914 4912
-CONECT 4915 4916 4917
-CONECT 4916 4915
-CONECT 4917 4915
-CONECT 4918 4919 4920
-CONECT 4919 4918
-CONECT 4920 4918
-CONECT 4921 4922 4923
-CONECT 4922 4921
-CONECT 4923 4921
-CONECT 4924 4925 4926
-CONECT 4925 4924
-CONECT 4926 4924
-CONECT 4927 4928 4929
-CONECT 4928 4927
-CONECT 4929 4927
-CONECT 4930 4931 4932
-CONECT 4931 4930
-CONECT 4932 4930
-CONECT 4933 4934 4935
-CONECT 4934 4933
-CONECT 4935 4933
-CONECT 4936 4937 4938
-CONECT 4937 4936
-CONECT 4938 4936
-CONECT 4939 4940 4941
-CONECT 4940 4939
-CONECT 4941 4939
-CONECT 4942 4943 4944
-CONECT 4943 4942
-CONECT 4944 4942
-CONECT 4945 4946 4947
-CONECT 4946 4945
-CONECT 4947 4945
-CONECT 4948 4949 4950
-CONECT 4949 4948
-CONECT 4950 4948
-CONECT 4951 4952 4953
-CONECT 4952 4951
-CONECT 4953 4951
-CONECT 4954 4955 4956
-CONECT 4955 4954
-CONECT 4956 4954
-CONECT 4957 4958 4959
-CONECT 4958 4957
-CONECT 4959 4957
-CONECT 4960 4961 4962
-CONECT 4961 4960
-CONECT 4962 4960
-CONECT 4963 4964 4965
-CONECT 4964 4963
-CONECT 4965 4963
-CONECT 4966 4967 4968
-CONECT 4967 4966
-CONECT 4968 4966
-CONECT 4969 4970 4971
-CONECT 4970 4969
-CONECT 4971 4969
-CONECT 4972 4973 4974
-CONECT 4973 4972
-CONECT 4974 4972
-CONECT 4975 4976 4977
-CONECT 4976 4975
-CONECT 4977 4975
-CONECT 4978 4979 4980
-CONECT 4979 4978
-CONECT 4980 4978
-CONECT 4981 4982 4983
-CONECT 4982 4981
-CONECT 4983 4981
-CONECT 4984 4985 4986
-CONECT 4985 4984
-CONECT 4986 4984
-CONECT 4987 4988 4989
-CONECT 4988 4987
-CONECT 4989 4987
-CONECT 4990 4991 4992
-CONECT 4991 4990
-CONECT 4992 4990
-CONECT 4993 4994 4995
-CONECT 4994 4993
-CONECT 4995 4993
-CONECT 4996 4997 4998
-CONECT 4997 4996
-CONECT 4998 4996
-CONECT 4999 5000 5001
-CONECT 5000 4999
-CONECT 5001 4999
-CONECT 5002 5003 5004
-CONECT 5003 5002
-CONECT 5004 5002
-CONECT 5005 5006 5007
-CONECT 5006 5005
-CONECT 5007 5005
-CONECT 5008 5009 5010
-CONECT 5009 5008
-CONECT 5010 5008
-CONECT 5011 5012 5013
-CONECT 5012 5011
-CONECT 5013 5011
-CONECT 5014 5015 5016
-CONECT 5015 5014
-CONECT 5016 5014
-CONECT 5017 5018 5019
-CONECT 5018 5017
-CONECT 5019 5017
-CONECT 5020 5021 5022
-CONECT 5021 5020
-CONECT 5022 5020
-CONECT 5023 5024 5025
-CONECT 5024 5023
-CONECT 5025 5023
-CONECT 5026 5027 5028
-CONECT 5027 5026
-CONECT 5028 5026
-CONECT 5029 5030 5031
-CONECT 5030 5029
-CONECT 5031 5029
-CONECT 5032 5033 5034
-CONECT 5033 5032
-CONECT 5034 5032
-CONECT 5035 5036 5037
-CONECT 5036 5035
-CONECT 5037 5035
-CONECT 5038 5039 5040
-CONECT 5039 5038
-CONECT 5040 5038
-CONECT 5041 5042 5043
-CONECT 5042 5041
-CONECT 5043 5041
-CONECT 5044 5045 5046
-CONECT 5045 5044
-CONECT 5046 5044
-CONECT 5047 5048 5049
-CONECT 5048 5047
-CONECT 5049 5047
-CONECT 5050 5051 5052
-CONECT 5051 5050
-CONECT 5052 5050
-CONECT 5053 5054 5055
-CONECT 5054 5053
-CONECT 5055 5053
-CONECT 5056 5057 5058
-CONECT 5057 5056
-CONECT 5058 5056
-CONECT 5059 5060 5061
-CONECT 5060 5059
-CONECT 5061 5059
-CONECT 5062 5063 5064
-CONECT 5063 5062
-CONECT 5064 5062
-CONECT 5065 5066 5067
-CONECT 5066 5065
-CONECT 5067 5065
-CONECT 5068 5069 5070
-CONECT 5069 5068
-CONECT 5070 5068
-CONECT 5071 5072 5073
-CONECT 5072 5071
-CONECT 5073 5071
-CONECT 5074 5075 5076
-CONECT 5075 5074
-CONECT 5076 5074
-CONECT 5077 5078 5079
-CONECT 5078 5077
-CONECT 5079 5077
-CONECT 5080 5081 5082
-CONECT 5081 5080
-CONECT 5082 5080
-CONECT 5083 5084 5085
-CONECT 5084 5083
-CONECT 5085 5083
-CONECT 5086 5087 5088
-CONECT 5087 5086
-CONECT 5088 5086
-CONECT 5089 5090 5091
-CONECT 5090 5089
-CONECT 5091 5089
-CONECT 5092 5093 5094
-CONECT 5093 5092
-CONECT 5094 5092
-CONECT 5095 5096 5097
-CONECT 5096 5095
-CONECT 5097 5095
-CONECT 5098 5099 5100
-CONECT 5099 5098
-CONECT 5100 5098
-CONECT 5101 5102 5103
-CONECT 5102 5101
-CONECT 5103 5101
-CONECT 5104 5105 5106
-CONECT 5105 5104
-CONECT 5106 5104
-CONECT 5107 5108 5109
-CONECT 5108 5107
-CONECT 5109 5107
-CONECT 5110 5111 5112
-CONECT 5111 5110
-CONECT 5112 5110
-CONECT 5113 5114 5115
-CONECT 5114 5113
-CONECT 5115 5113
-CONECT 5116 5117 5118
-CONECT 5117 5116
-CONECT 5118 5116
-CONECT 5119 5120 5121
-CONECT 5120 5119
-CONECT 5121 5119
-CONECT 5122 5123 5124
-CONECT 5123 5122
-CONECT 5124 5122
-CONECT 5125 5126 5127
-CONECT 5126 5125
-CONECT 5127 5125
-CONECT 5128 5129 5130
-CONECT 5129 5128
-CONECT 5130 5128
-CONECT 5131 5132 5133
-CONECT 5132 5131
-CONECT 5133 5131
-CONECT 5134 5135 5136
-CONECT 5135 5134
-CONECT 5136 5134
-CONECT 5137 5138 5139
-CONECT 5138 5137
-CONECT 5139 5137
-CONECT 5140 5141 5142
-CONECT 5141 5140
-CONECT 5142 5140
-CONECT 5143 5144 5145
-CONECT 5144 5143
-CONECT 5145 5143
-CONECT 5146 5147 5148
-CONECT 5147 5146
-CONECT 5148 5146
-CONECT 5149 5150 5151
-CONECT 5150 5149
-CONECT 5151 5149
-CONECT 5152 5153 5154
-CONECT 5153 5152
-CONECT 5154 5152
-CONECT 5155 5156 5157
-CONECT 5156 5155
-CONECT 5157 5155
-CONECT 5158 5159 5160
-CONECT 5159 5158
-CONECT 5160 5158
-CONECT 5161 5162 5163
-CONECT 5162 5161
-CONECT 5163 5161
-CONECT 5164 5165 5166
-CONECT 5165 5164
-CONECT 5166 5164
-CONECT 5167 5168 5169
-CONECT 5168 5167
-CONECT 5169 5167
-CONECT 5170 5171 5172
-CONECT 5171 5170
-CONECT 5172 5170
-CONECT 5173 5174 5175
-CONECT 5174 5173
-CONECT 5175 5173
-CONECT 5176 5177 5178
-CONECT 5177 5176
-CONECT 5178 5176
-CONECT 5179 5180 5181
-CONECT 5180 5179
-CONECT 5181 5179
-CONECT 5182 5183 5184
-CONECT 5183 5182
-CONECT 5184 5182
-CONECT 5185 5186 5187
-CONECT 5186 5185
-CONECT 5187 5185
-CONECT 5188 5189 5190
-CONECT 5189 5188
-CONECT 5190 5188
-CONECT 5191 5192 5193
-CONECT 5192 5191
-CONECT 5193 5191
-CONECT 5194 5195 5196
-CONECT 5195 5194
-CONECT 5196 5194
-CONECT 5197 5198 5199
-CONECT 5198 5197
-CONECT 5199 5197
-CONECT 5200 5201 5202
-CONECT 5201 5200
-CONECT 5202 5200
-CONECT 5203 5204 5205
-CONECT 5204 5203
-CONECT 5205 5203
-CONECT 5206 5207 5208
-CONECT 5207 5206
-CONECT 5208 5206
-CONECT 5209 5210 5211
-CONECT 5210 5209
-CONECT 5211 5209
-CONECT 5212 5213 5214
-CONECT 5213 5212
-CONECT 5214 5212
-CONECT 5215 5216 5217
-CONECT 5216 5215
-CONECT 5217 5215
-CONECT 5218 5219 5220
-CONECT 5219 5218
-CONECT 5220 5218
-CONECT 5221 5222 5223
-CONECT 5222 5221
-CONECT 5223 5221
-CONECT 5224 5225 5226
-CONECT 5225 5224
-CONECT 5226 5224
-CONECT 5227 5228 5229
-CONECT 5228 5227
-CONECT 5229 5227
-CONECT 5230 5231 5232
-CONECT 5231 5230
-CONECT 5232 5230
-CONECT 5233 5234 5235
-CONECT 5234 5233
-CONECT 5235 5233
-CONECT 5236 5237 5238
-CONECT 5237 5236
-CONECT 5238 5236
-CONECT 5239 5240 5241
-CONECT 5240 5239
-CONECT 5241 5239
-CONECT 5242 5243 5244
-CONECT 5243 5242
-CONECT 5244 5242
-CONECT 5245 5246 5247
-CONECT 5246 5245
-CONECT 5247 5245
-CONECT 5248 5249 5250
-CONECT 5249 5248
-CONECT 5250 5248
-CONECT 5251 5252 5253
-CONECT 5252 5251
-CONECT 5253 5251
-CONECT 5254 5255 5256
-CONECT 5255 5254
-CONECT 5256 5254
-CONECT 5257 5258 5259
-CONECT 5258 5257
-CONECT 5259 5257
-CONECT 5260 5261 5262
-CONECT 5261 5260
-CONECT 5262 5260
-CONECT 5263 5264 5265
-CONECT 5264 5263
-CONECT 5265 5263
-CONECT 5266 5267 5268
-CONECT 5267 5266
-CONECT 5268 5266
-CONECT 5269 5270 5271
-CONECT 5270 5269
-CONECT 5271 5269
-CONECT 5272 5273 5274
-CONECT 5273 5272
-CONECT 5274 5272
-CONECT 5275 5276 5277
-CONECT 5276 5275
-CONECT 5277 5275
-CONECT 5278 5279 5280
-CONECT 5279 5278
-CONECT 5280 5278
-CONECT 5281 5282 5283
-CONECT 5282 5281
-CONECT 5283 5281
-CONECT 5284 5285 5286
-CONECT 5285 5284
-CONECT 5286 5284
-CONECT 5287 5288 5289
-CONECT 5288 5287
-CONECT 5289 5287
-CONECT 5290 5291 5292
-CONECT 5291 5290
-CONECT 5292 5290
-CONECT 5293 5294 5295
-CONECT 5294 5293
-CONECT 5295 5293
-CONECT 5296 5297 5298
-CONECT 5297 5296
-CONECT 5298 5296
-CONECT 5299 5300 5301
-CONECT 5300 5299
-CONECT 5301 5299
-CONECT 5302 5303 5304
-CONECT 5303 5302
-CONECT 5304 5302
-CONECT 5305 5306 5307
-CONECT 5306 5305
-CONECT 5307 5305
-CONECT 5308 5309 5310
-CONECT 5309 5308
-CONECT 5310 5308
-CONECT 5311 5312 5313
-CONECT 5312 5311
-CONECT 5313 5311
-CONECT 5314 5315 5316
-CONECT 5315 5314
-CONECT 5316 5314
-CONECT 5317 5318 5319
-CONECT 5318 5317
-CONECT 5319 5317
-CONECT 5320 5321 5322
-CONECT 5321 5320
-CONECT 5322 5320
-CONECT 5323 5324 5325
-CONECT 5324 5323
-CONECT 5325 5323
-CONECT 5326 5327 5328
-CONECT 5327 5326
-CONECT 5328 5326
-CONECT 5329 5330 5331
-CONECT 5330 5329
-CONECT 5331 5329
-CONECT 5332 5333 5334
-CONECT 5333 5332
-CONECT 5334 5332
-CONECT 5335 5336 5337
-CONECT 5336 5335
-CONECT 5337 5335
-CONECT 5338 5339 5340
-CONECT 5339 5338
-CONECT 5340 5338
-CONECT 5341 5342 5343
-CONECT 5342 5341
-CONECT 5343 5341
-CONECT 5344 5345 5346
-CONECT 5345 5344
-CONECT 5346 5344
-CONECT 5347 5348 5349
-CONECT 5348 5347
-CONECT 5349 5347
-CONECT 5350 5351 5352
-CONECT 5351 5350
-CONECT 5352 5350
-CONECT 5353 5354 5355
-CONECT 5354 5353
-CONECT 5355 5353
-CONECT 5356 5357 5358
-CONECT 5357 5356
-CONECT 5358 5356
-CONECT 5359 5360 5361
-CONECT 5360 5359
-CONECT 5361 5359
-CONECT 5362 5363 5364
-CONECT 5363 5362
-CONECT 5364 5362
-CONECT 5365 5366 5367
-CONECT 5366 5365
-CONECT 5367 5365
-CONECT 5368 5369 5370
-CONECT 5369 5368
-CONECT 5370 5368
-CONECT 5371 5372 5373
-CONECT 5372 5371
-CONECT 5373 5371
-CONECT 5374 5375 5376
-CONECT 5375 5374
-CONECT 5376 5374
-CONECT 5377 5378 5379
-CONECT 5378 5377
-CONECT 5379 5377
-CONECT 5380 5381 5382
-CONECT 5381 5380
-CONECT 5382 5380
-CONECT 5383 5384 5385
-CONECT 5384 5383
-CONECT 5385 5383
-CONECT 5386 5387 5388
-CONECT 5387 5386
-CONECT 5388 5386
-CONECT 5389 5390 5391
-CONECT 5390 5389
-CONECT 5391 5389
-CONECT 5392 5393 5394
-CONECT 5393 5392
-CONECT 5394 5392
-CONECT 5395 5396 5397
-CONECT 5396 5395
-CONECT 5397 5395
-CONECT 5398 5399 5400
-CONECT 5399 5398
-CONECT 5400 5398
-CONECT 5401 5402 5403
-CONECT 5402 5401
-CONECT 5403 5401
-CONECT 5404 5405 5406
-CONECT 5405 5404
-CONECT 5406 5404
-CONECT 5407 5408 5409
-CONECT 5408 5407
-CONECT 5409 5407
-CONECT 5410 5411 5412
-CONECT 5411 5410
-CONECT 5412 5410
-CONECT 5413 5414 5415
-CONECT 5414 5413
-CONECT 5415 5413
-CONECT 5416 5417 5418
-CONECT 5417 5416
-CONECT 5418 5416
-CONECT 5419 5420 5421
-CONECT 5420 5419
-CONECT 5421 5419
-CONECT 5422 5423 5424
-CONECT 5423 5422
-CONECT 5424 5422
-CONECT 5425 5426 5427
-CONECT 5426 5425
-CONECT 5427 5425
-CONECT 5428 5429 5430
-CONECT 5429 5428
-CONECT 5430 5428
-CONECT 5431 5432 5433
-CONECT 5432 5431
-CONECT 5433 5431
-CONECT 5434 5435 5436
-CONECT 5435 5434
-CONECT 5436 5434
-CONECT 5437 5438 5439
-CONECT 5438 5437
-CONECT 5439 5437
-CONECT 5440 5441 5442
-CONECT 5441 5440
-CONECT 5442 5440
-CONECT 5443 5444 5445
-CONECT 5444 5443
-CONECT 5445 5443
-CONECT 5446 5447 5448
-CONECT 5447 5446
-CONECT 5448 5446
-CONECT 5449 5450 5451
-CONECT 5450 5449
-CONECT 5451 5449
-CONECT 5452 5453 5454
-CONECT 5453 5452
-CONECT 5454 5452
-CONECT 5455 5456 5457
-CONECT 5456 5455
-CONECT 5457 5455
-CONECT 5458 5459 5460
-CONECT 5459 5458
-CONECT 5460 5458
-CONECT 5461 5462 5463
-CONECT 5462 5461
-CONECT 5463 5461
-CONECT 5464 5465 5466
-CONECT 5465 5464
-CONECT 5466 5464
-CONECT 5467 5468 5469
-CONECT 5468 5467
-CONECT 5469 5467
-CONECT 5470 5471 5472
-CONECT 5471 5470
-CONECT 5472 5470
-CONECT 5473 5474 5475
-CONECT 5474 5473
-CONECT 5475 5473
-CONECT 5476 5477 5478
-CONECT 5477 5476
-CONECT 5478 5476
-CONECT 5479 5480 5481
-CONECT 5480 5479
-CONECT 5481 5479
-CONECT 5482 5483 5484
-CONECT 5483 5482
-CONECT 5484 5482
-CONECT 5485 5486 5487
-CONECT 5486 5485
-CONECT 5487 5485
-CONECT 5488 5489 5490
-CONECT 5489 5488
-CONECT 5490 5488
-CONECT 5491 5492 5493
-CONECT 5492 5491
-CONECT 5493 5491
-CONECT 5494 5495 5496
-CONECT 5495 5494
-CONECT 5496 5494
-CONECT 5497 5498 5499
-CONECT 5498 5497
-CONECT 5499 5497
-CONECT 5500 5501 5502
-CONECT 5501 5500
-CONECT 5502 5500
-CONECT 5503 5504 5505
-CONECT 5504 5503
-CONECT 5505 5503
-CONECT 5506 5507 5508
-CONECT 5507 5506
-CONECT 5508 5506
-CONECT 5509 5510 5511
-CONECT 5510 5509
-CONECT 5511 5509
-CONECT 5512 5513 5514
-CONECT 5513 5512
-CONECT 5514 5512
-CONECT 5515 5516 5517
-CONECT 5516 5515
-CONECT 5517 5515
-CONECT 5518 5519 5520
-CONECT 5519 5518
-CONECT 5520 5518
-CONECT 5521 5522 5523
-CONECT 5522 5521
-CONECT 5523 5521
-CONECT 5524 5525 5526
-CONECT 5525 5524
-CONECT 5526 5524
-CONECT 5527 5528 5529
-CONECT 5528 5527
-CONECT 5529 5527
-CONECT 5530 5531 5532
-CONECT 5531 5530
-CONECT 5532 5530
-CONECT 5533 5534 5535
-CONECT 5534 5533
-CONECT 5535 5533
-CONECT 5536 5537 5538
-CONECT 5537 5536
-CONECT 5538 5536
-CONECT 5539 5540 5541
-CONECT 5540 5539
-CONECT 5541 5539
-CONECT 5542 5543 5544
-CONECT 5543 5542
-CONECT 5544 5542
-CONECT 5545 5546 5547
-CONECT 5546 5545
-CONECT 5547 5545
-CONECT 5548 5549 5550
-CONECT 5549 5548
-CONECT 5550 5548
-CONECT 5551 5552 5553
-CONECT 5552 5551
-CONECT 5553 5551
-CONECT 5554 5555 5556
-CONECT 5555 5554
-CONECT 5556 5554
-CONECT 5557 5558 5559
-CONECT 5558 5557
-CONECT 5559 5557
-CONECT 5560 5561 5562
-CONECT 5561 5560
-CONECT 5562 5560
-CONECT 5563 5564 5565
-CONECT 5564 5563
-CONECT 5565 5563
-CONECT 5566 5567 5568
-CONECT 5567 5566
-CONECT 5568 5566
-CONECT 5569 5570 5571
-CONECT 5570 5569
-CONECT 5571 5569
-CONECT 5572 5573 5574
-CONECT 5573 5572
-CONECT 5574 5572
-CONECT 5575 5576 5577
-CONECT 5576 5575
-CONECT 5577 5575
-CONECT 5578 5579 5580
-CONECT 5579 5578
-CONECT 5580 5578
-CONECT 5581 5582 5583
-CONECT 5582 5581
-CONECT 5583 5581
-CONECT 5584 5585 5586
-CONECT 5585 5584
-CONECT 5586 5584
-CONECT 5587 5588 5589
-CONECT 5588 5587
-CONECT 5589 5587
-CONECT 5590 5591 5592
-CONECT 5591 5590
-CONECT 5592 5590
-CONECT 5593 5594 5595
-CONECT 5594 5593
-CONECT 5595 5593
-CONECT 5596 5597 5598
-CONECT 5597 5596
-CONECT 5598 5596
-CONECT 5599 5600 5601
-CONECT 5600 5599
-CONECT 5601 5599
-CONECT 5602 5603 5604
-CONECT 5603 5602
-CONECT 5604 5602
-CONECT 5605 5606 5607
-CONECT 5606 5605
-CONECT 5607 5605
-CONECT 5608 5609 5610
-CONECT 5609 5608
-CONECT 5610 5608
-CONECT 5611 5612 5613
-CONECT 5612 5611
-CONECT 5613 5611
-CONECT 5614 5615 5616
-CONECT 5615 5614
-CONECT 5616 5614
-CONECT 5617 5618 5619
-CONECT 5618 5617
-CONECT 5619 5617
-CONECT 5620 5621 5622
-CONECT 5621 5620
-CONECT 5622 5620
-CONECT 5623 5624 5625
-CONECT 5624 5623
-CONECT 5625 5623
-CONECT 5626 5627 5628
-CONECT 5627 5626
-CONECT 5628 5626
-CONECT 5629 5630 5631
-CONECT 5630 5629
-CONECT 5631 5629
-CONECT 5632 5633 5634
-CONECT 5633 5632
-CONECT 5634 5632
-CONECT 5635 5636 5637
-CONECT 5636 5635
-CONECT 5637 5635
-CONECT 5638 5639 5640
-CONECT 5639 5638
-CONECT 5640 5638
-CONECT 5641 5642 5643
-CONECT 5642 5641
-CONECT 5643 5641
-CONECT 5644 5645 5646
-CONECT 5645 5644
-CONECT 5646 5644
-CONECT 5647 5648 5649
-CONECT 5648 5647
-CONECT 5649 5647
-CONECT 5650 5651 5652
-CONECT 5651 5650
-CONECT 5652 5650
-CONECT 5653 5654 5655
-CONECT 5654 5653
-CONECT 5655 5653
-CONECT 5656 5657 5658
-CONECT 5657 5656
-CONECT 5658 5656
-CONECT 5659 5660 5661
-CONECT 5660 5659
-CONECT 5661 5659
-CONECT 5662 5663 5664
-CONECT 5663 5662
-CONECT 5664 5662
-CONECT 5665 5666 5667
-CONECT 5666 5665
-CONECT 5667 5665
-CONECT 5668 5669 5670
-CONECT 5669 5668
-CONECT 5670 5668
-CONECT 5671 5672 5673
-CONECT 5672 5671
-CONECT 5673 5671
-CONECT 5674 5675 5676
-CONECT 5675 5674
-CONECT 5676 5674
-CONECT 5677 5678 5679
-CONECT 5678 5677
-CONECT 5679 5677
-CONECT 5680 5681 5682
-CONECT 5681 5680
-CONECT 5682 5680
-CONECT 5683 5684 5685
-CONECT 5684 5683
-CONECT 5685 5683
-CONECT 5686 5687 5688
-CONECT 5687 5686
-CONECT 5688 5686
-CONECT 5689 5690 5691
-CONECT 5690 5689
-CONECT 5691 5689
-CONECT 5692 5693 5694
-CONECT 5693 5692
-CONECT 5694 5692
-CONECT 5695 5696 5697
-CONECT 5696 5695
-CONECT 5697 5695
-CONECT 5698 5699 5700
-CONECT 5699 5698
-CONECT 5700 5698
-CONECT 5701 5702 5703
-CONECT 5702 5701
-CONECT 5703 5701
-CONECT 5704 5705 5706
-CONECT 5705 5704
-CONECT 5706 5704
-CONECT 5707 5708 5709
-CONECT 5708 5707
-CONECT 5709 5707
-CONECT 5710 5711 5712
-CONECT 5711 5710
-CONECT 5712 5710
-CONECT 5713 5714 5715
-CONECT 5714 5713
-CONECT 5715 5713
-CONECT 5716 5717 5718
-CONECT 5717 5716
-CONECT 5718 5716
-CONECT 5719 5720 5721
-CONECT 5720 5719
-CONECT 5721 5719
-CONECT 5722 5723 5724
-CONECT 5723 5722
-CONECT 5724 5722
-CONECT 5725 5726 5727
-CONECT 5726 5725
-CONECT 5727 5725
-CONECT 5728 5729 5730
-CONECT 5729 5728
-CONECT 5730 5728
-CONECT 5731 5732 5733
-CONECT 5732 5731
-CONECT 5733 5731
-CONECT 5734 5735 5736
-CONECT 5735 5734
-CONECT 5736 5734
-CONECT 5737 5738 5739
-CONECT 5738 5737
-CONECT 5739 5737
-CONECT 5740 5741 5742
-CONECT 5741 5740
-CONECT 5742 5740
-CONECT 5743 5744 5745
-CONECT 5744 5743
-CONECT 5745 5743
-CONECT 5746 5747 5748
-CONECT 5747 5746
-CONECT 5748 5746
-CONECT 5749 5750 5751
-CONECT 5750 5749
-CONECT 5751 5749
-CONECT 5752 5753 5754
-CONECT 5753 5752
-CONECT 5754 5752
-CONECT 5755 5756 5757
-CONECT 5756 5755
-CONECT 5757 5755
-CONECT 5758 5759 5760
-CONECT 5759 5758
-CONECT 5760 5758
-CONECT 5761 5762 5763
-CONECT 5762 5761
-CONECT 5763 5761
-CONECT 5764 5765 5766
-CONECT 5765 5764
-CONECT 5766 5764
-CONECT 5767 5768 5769
-CONECT 5768 5767
-CONECT 5769 5767
-CONECT 5770 5771 5772
-CONECT 5771 5770
-CONECT 5772 5770
-CONECT 5773 5774 5775
-CONECT 5774 5773
-CONECT 5775 5773
-CONECT 5776 5777 5778
-CONECT 5777 5776
-CONECT 5778 5776
-CONECT 5779 5780 5781
-CONECT 5780 5779
-CONECT 5781 5779
-CONECT 5782 5783 5784
-CONECT 5783 5782
-CONECT 5784 5782
-CONECT 5785 5786 5787
-CONECT 5786 5785
-CONECT 5787 5785
-CONECT 5788 5789 5790
-CONECT 5789 5788
-CONECT 5790 5788
-CONECT 5791 5792 5793
-CONECT 5792 5791
-CONECT 5793 5791
-CONECT 5794 5795 5796
-CONECT 5795 5794
-CONECT 5796 5794
-CONECT 5797 5798 5799
-CONECT 5798 5797
-CONECT 5799 5797
-CONECT 5800 5801 5802
-CONECT 5801 5800
-CONECT 5802 5800
-CONECT 5803 5804 5805
-CONECT 5804 5803
-CONECT 5805 5803
-CONECT 5806 5807 5808
-CONECT 5807 5806
-CONECT 5808 5806
-CONECT 5809 5810 5811
-CONECT 5810 5809
-CONECT 5811 5809
-CONECT 5812 5813 5814
-CONECT 5813 5812
-CONECT 5814 5812
-CONECT 5815 5816 5817
-CONECT 5816 5815
-CONECT 5817 5815
-CONECT 5818 5819 5820
-CONECT 5819 5818
-CONECT 5820 5818
-CONECT 5821 5822 5823
-CONECT 5822 5821
-CONECT 5823 5821
-CONECT 5824 5825 5826
-CONECT 5825 5824
-CONECT 5826 5824
-CONECT 5827 5828 5829
-CONECT 5828 5827
-CONECT 5829 5827
-CONECT 5830 5831 5832
-CONECT 5831 5830
-CONECT 5832 5830
-CONECT 5833 5834 5835
-CONECT 5834 5833
-CONECT 5835 5833
-CONECT 5836 5837 5838
-CONECT 5837 5836
-CONECT 5838 5836
-CONECT 5839 5840 5841
-CONECT 5840 5839
-CONECT 5841 5839
-CONECT 5842 5843 5844
-CONECT 5843 5842
-CONECT 5844 5842
-CONECT 5845 5846 5847
-CONECT 5846 5845
-CONECT 5847 5845
-CONECT 5848 5849 5850
-CONECT 5849 5848
-CONECT 5850 5848
-CONECT 5851 5852 5853
-CONECT 5852 5851
-CONECT 5853 5851
-CONECT 5854 5855 5856
-CONECT 5855 5854
-CONECT 5856 5854
-CONECT 5857 5858 5859
-CONECT 5858 5857
-CONECT 5859 5857
-CONECT 5860 5861 5862
-CONECT 5861 5860
-CONECT 5862 5860
-CONECT 5863 5864 5865
-CONECT 5864 5863
-CONECT 5865 5863
-CONECT 5866 5867 5868
-CONECT 5867 5866
-CONECT 5868 5866
-CONECT 5869 5870 5871
-CONECT 5870 5869
-CONECT 5871 5869
-CONECT 5872 5873 5874
-CONECT 5873 5872
-CONECT 5874 5872
-CONECT 5875 5876 5877
-CONECT 5876 5875
-CONECT 5877 5875
-CONECT 5878 5879 5880
-CONECT 5879 5878
-CONECT 5880 5878
-CONECT 5881 5882 5883
-CONECT 5882 5881
-CONECT 5883 5881
-CONECT 5884 5885 5886
-CONECT 5885 5884
-CONECT 5886 5884
-CONECT 5887 5888 5889
-CONECT 5888 5887
-CONECT 5889 5887
-CONECT 5890 5891 5892
-CONECT 5891 5890
-CONECT 5892 5890
-CONECT 5893 5894 5895
-CONECT 5894 5893
-CONECT 5895 5893
-CONECT 5896 5897 5898
-CONECT 5897 5896
-CONECT 5898 5896
-CONECT 5899 5900 5901
-CONECT 5900 5899
-CONECT 5901 5899
-CONECT 5902 5903 5904
-CONECT 5903 5902
-CONECT 5904 5902
-CONECT 5905 5906 5907
-CONECT 5906 5905
-CONECT 5907 5905
-CONECT 5908 5909 5910
-CONECT 5909 5908
-CONECT 5910 5908
-CONECT 5911 5912 5913
-CONECT 5912 5911
-CONECT 5913 5911
-CONECT 5914 5915 5916
-CONECT 5915 5914
-CONECT 5916 5914
-CONECT 5917 5918 5919
-CONECT 5918 5917
-CONECT 5919 5917
-CONECT 5920 5921 5922
-CONECT 5921 5920
-CONECT 5922 5920
-CONECT 5923 5924 5925
-CONECT 5924 5923
-CONECT 5925 5923
-CONECT 5926 5927 5928
-CONECT 5927 5926
-CONECT 5928 5926
-CONECT 5929 5930 5931
-CONECT 5930 5929
-CONECT 5931 5929
-CONECT 5932 5933 5934
-CONECT 5933 5932
-CONECT 5934 5932
-CONECT 5935 5936 5937
-CONECT 5936 5935
-CONECT 5937 5935
-CONECT 5938 5939 5940
-CONECT 5939 5938
-CONECT 5940 5938
-CONECT 5941 5942 5943
-CONECT 5942 5941
-CONECT 5943 5941
-CONECT 5944 5945 5946
-CONECT 5945 5944
-CONECT 5946 5944
-CONECT 5947 5948 5949
-CONECT 5948 5947
-CONECT 5949 5947
-CONECT 5950 5951 5952
-CONECT 5951 5950
-CONECT 5952 5950
-CONECT 5953 5954 5955
-CONECT 5954 5953
-CONECT 5955 5953
-CONECT 5956 5957 5958
-CONECT 5957 5956
-CONECT 5958 5956
-CONECT 5959 5960 5961
-CONECT 5960 5959
-CONECT 5961 5959
-CONECT 5962 5963 5964
-CONECT 5963 5962
-CONECT 5964 5962
-CONECT 5965 5966 5967
-CONECT 5966 5965
-CONECT 5967 5965
-CONECT 5968 5969 5970
-CONECT 5969 5968
-CONECT 5970 5968
-CONECT 5971 5972 5973
-CONECT 5972 5971
-CONECT 5973 5971
-CONECT 5974 5975 5976
-CONECT 5975 5974
-CONECT 5976 5974
-CONECT 5977 5978 5979
-CONECT 5978 5977
-CONECT 5979 5977
-CONECT 5980 5981 5982
-CONECT 5981 5980
-CONECT 5982 5980
-CONECT 5983 5984 5985
-CONECT 5984 5983
-CONECT 5985 5983
-CONECT 5986 5987 5988
-CONECT 5987 5986
-CONECT 5988 5986
-CONECT 5989 5990 5991
-CONECT 5990 5989
-CONECT 5991 5989
-CONECT 5992 5993 5994
-CONECT 5993 5992
-CONECT 5994 5992
-CONECT 5995 5996 5997
-CONECT 5996 5995
-CONECT 5997 5995
-CONECT 5998 5999 6000
-CONECT 5999 5998
-CONECT 6000 5998
-CONECT 6001 6002 6003
-CONECT 6002 6001
-CONECT 6003 6001
-CONECT 6004 6005 6006
-CONECT 6005 6004
-CONECT 6006 6004
-CONECT 6007 6008 6009
-CONECT 6008 6007
-CONECT 6009 6007
-CONECT 6010 6011 6012
-CONECT 6011 6010
-CONECT 6012 6010
-CONECT 6013 6014 6015
-CONECT 6014 6013
-CONECT 6015 6013
-CONECT 6016 6017 6018
-CONECT 6017 6016
-CONECT 6018 6016
-CONECT 6019 6020 6021
-CONECT 6020 6019
-CONECT 6021 6019
-CONECT 6022 6023 6024
-CONECT 6023 6022
-CONECT 6024 6022
-CONECT 6025 6026 6027
-CONECT 6026 6025
-CONECT 6027 6025
-CONECT 6028 6029 6030
-CONECT 6029 6028
-CONECT 6030 6028
-CONECT 6031 6032 6033
-CONECT 6032 6031
-CONECT 6033 6031
-CONECT 6034 6035 6036
-CONECT 6035 6034
-CONECT 6036 6034
-CONECT 6037 6038 6039
-CONECT 6038 6037
-CONECT 6039 6037
-CONECT 6040 6041 6042
-CONECT 6041 6040
-CONECT 6042 6040
-CONECT 6043 6044 6045
-CONECT 6044 6043
-CONECT 6045 6043
-CONECT 6046 6047 6048
-CONECT 6047 6046
-CONECT 6048 6046
-CONECT 6049 6050 6051
-CONECT 6050 6049
-CONECT 6051 6049
-CONECT 6052 6053 6054
-CONECT 6053 6052
-CONECT 6054 6052
-CONECT 6055 6056 6057
-CONECT 6056 6055
-CONECT 6057 6055
-CONECT 6058 6059 6060
-CONECT 6059 6058
-CONECT 6060 6058
-CONECT 6061 6062 6063
-CONECT 6062 6061
-CONECT 6063 6061
-CONECT 6064 6065 6066
-CONECT 6065 6064
-CONECT 6066 6064
-CONECT 6067 6068 6069
-CONECT 6068 6067
-CONECT 6069 6067
-CONECT 6070 6071 6072
-CONECT 6071 6070
-CONECT 6072 6070
-CONECT 6073 6074 6075
-CONECT 6074 6073
-CONECT 6075 6073
-CONECT 6076 6077 6078
-CONECT 6077 6076
-CONECT 6078 6076
-CONECT 6079 6080 6081
-CONECT 6080 6079
-CONECT 6081 6079
-CONECT 6082 6083 6084
-CONECT 6083 6082
-CONECT 6084 6082
-CONECT 6085 6086 6087
-CONECT 6086 6085
-CONECT 6087 6085
-CONECT 6088 6089 6090
-CONECT 6089 6088
-CONECT 6090 6088
-CONECT 6091 6092 6093
-CONECT 6092 6091
-CONECT 6093 6091
-CONECT 6094 6095 6096
-CONECT 6095 6094
-CONECT 6096 6094
-CONECT 6097 6098 6099
-CONECT 6098 6097
-CONECT 6099 6097
-CONECT 6100 6101 6102
-CONECT 6101 6100
-CONECT 6102 6100
-CONECT 6103 6104 6105
-CONECT 6104 6103
-CONECT 6105 6103
-CONECT 6106 6107 6108
-CONECT 6107 6106
-CONECT 6108 6106
-CONECT 6109 6110 6111
-CONECT 6110 6109
-CONECT 6111 6109
-CONECT 6112 6113 6114
-CONECT 6113 6112
-CONECT 6114 6112
-CONECT 6115 6116 6117
-CONECT 6116 6115
-CONECT 6117 6115
-CONECT 6118 6119 6120
-CONECT 6119 6118
-CONECT 6120 6118
-CONECT 6121 6122 6123
-CONECT 6122 6121
-CONECT 6123 6121
-CONECT 6124 6125 6126
-CONECT 6125 6124
-CONECT 6126 6124
-CONECT 6127 6128 6129
-CONECT 6128 6127
-CONECT 6129 6127
-CONECT 6130 6131 6132
-CONECT 6131 6130
-CONECT 6132 6130
-CONECT 6133 6134 6135
-CONECT 6134 6133
-CONECT 6135 6133
-CONECT 6136 6137 6138
-CONECT 6137 6136
-CONECT 6138 6136
-CONECT 6139 6140 6141
-CONECT 6140 6139
-CONECT 6141 6139
-CONECT 6142 6143 6144
-CONECT 6143 6142
-CONECT 6144 6142
-CONECT 6145 6146 6147
-CONECT 6146 6145
-CONECT 6147 6145
-CONECT 6148 6149 6150
-CONECT 6149 6148
-CONECT 6150 6148
-CONECT 6151 6152 6153
-CONECT 6152 6151
-CONECT 6153 6151
-CONECT 6154 6155 6156
-CONECT 6155 6154
-CONECT 6156 6154
-CONECT 6157 6158 6159
-CONECT 6158 6157
-CONECT 6159 6157
-CONECT 6160 6161 6162
-CONECT 6161 6160
-CONECT 6162 6160
-CONECT 6163 6164 6165
-CONECT 6164 6163
-CONECT 6165 6163
-CONECT 6166 6167 6168
-CONECT 6167 6166
-CONECT 6168 6166
-CONECT 6169 6170 6171
-CONECT 6170 6169
-CONECT 6171 6169
-CONECT 6172 6173 6174
-CONECT 6173 6172
-CONECT 6174 6172
-CONECT 6175 6176 6177
-CONECT 6176 6175
-CONECT 6177 6175
-CONECT 6178 6179 6180
-CONECT 6179 6178
-CONECT 6180 6178
-CONECT 6181 6182 6183
-CONECT 6182 6181
-CONECT 6183 6181
-CONECT 6184 6185 6186
-CONECT 6185 6184
-CONECT 6186 6184
-CONECT 6187 6188 6189
-CONECT 6188 6187
-CONECT 6189 6187
-CONECT 6190 6191 6192
-CONECT 6191 6190
-CONECT 6192 6190
-CONECT 6193 6194 6195
-CONECT 6194 6193
-CONECT 6195 6193
-CONECT 6196 6197 6198
-CONECT 6197 6196
-CONECT 6198 6196
-CONECT 6199 6200 6201
-CONECT 6200 6199
-CONECT 6201 6199
-CONECT 6202 6203 6204
-CONECT 6203 6202
-CONECT 6204 6202
-CONECT 6205 6206 6207
-CONECT 6206 6205
-CONECT 6207 6205
-CONECT 6208 6209 6210
-CONECT 6209 6208
-CONECT 6210 6208
-CONECT 6211 6212 6213
-CONECT 6212 6211
-CONECT 6213 6211
-CONECT 6214 6215 6216
-CONECT 6215 6214
-CONECT 6216 6214
-CONECT 6217 6218 6219
-CONECT 6218 6217
-CONECT 6219 6217
-CONECT 6220 6221 6222
-CONECT 6221 6220
-CONECT 6222 6220
-CONECT 6223 6224 6225
-CONECT 6224 6223
-CONECT 6225 6223
-CONECT 6226 6227 6228
-CONECT 6227 6226
-CONECT 6228 6226
-CONECT 6229 6230 6231
-CONECT 6230 6229
-CONECT 6231 6229
-CONECT 6232 6233 6234
-CONECT 6233 6232
-CONECT 6234 6232
-CONECT 6235 6236 6237
-CONECT 6236 6235
-CONECT 6237 6235
-CONECT 6238 6239 6240
-CONECT 6239 6238
-CONECT 6240 6238
-CONECT 6241 6242 6243
-CONECT 6242 6241
-CONECT 6243 6241
-CONECT 6244 6245 6246
-CONECT 6245 6244
-CONECT 6246 6244
-CONECT 6247 6248 6249
-CONECT 6248 6247
-CONECT 6249 6247
-CONECT 6250 6251 6252
-CONECT 6251 6250
-CONECT 6252 6250
-CONECT 6253 6254 6255
-CONECT 6254 6253
-CONECT 6255 6253
-CONECT 6256 6257 6258
-CONECT 6257 6256
-CONECT 6258 6256
-CONECT 6259 6260 6261
-CONECT 6260 6259
-CONECT 6261 6259
-CONECT 6262 6263 6264
-CONECT 6263 6262
-CONECT 6264 6262
-CONECT 6265 6266 6267
-CONECT 6266 6265
-CONECT 6267 6265
-CONECT 6268 6269 6270
-CONECT 6269 6268
-CONECT 6270 6268
-CONECT 6271 6272 6273
-CONECT 6272 6271
-CONECT 6273 6271
-CONECT 6274 6275 6276
-CONECT 6275 6274
-CONECT 6276 6274
-CONECT 6277 6278 6279
-CONECT 6278 6277
-CONECT 6279 6277
-CONECT 6280 6281 6282
-CONECT 6281 6280
-CONECT 6282 6280
-CONECT 6283 6284 6285
-CONECT 6284 6283
-CONECT 6285 6283
-CONECT 6286 6287 6288
-CONECT 6287 6286
-CONECT 6288 6286
-CONECT 6289 6290 6291
-CONECT 6290 6289
-CONECT 6291 6289
-CONECT 6292 6293 6294
-CONECT 6293 6292
-CONECT 6294 6292
-CONECT 6295 6296 6297
-CONECT 6296 6295
-CONECT 6297 6295
-CONECT 6298 6299 6300
-CONECT 6299 6298
-CONECT 6300 6298
-CONECT 6301 6302 6303
-CONECT 6302 6301
-CONECT 6303 6301
-CONECT 6304 6305 6306
-CONECT 6305 6304
-CONECT 6306 6304
-CONECT 6307 6308 6309
-CONECT 6308 6307
-CONECT 6309 6307
-CONECT 6310 6311 6312
-CONECT 6311 6310
-CONECT 6312 6310
-CONECT 6313 6314 6315
-CONECT 6314 6313
-CONECT 6315 6313
-CONECT 6316 6317 6318
-CONECT 6317 6316
-CONECT 6318 6316
-CONECT 6319 6320 6321
-CONECT 6320 6319
-CONECT 6321 6319
-CONECT 6322 6323 6324
-CONECT 6323 6322
-CONECT 6324 6322
-CONECT 6325 6326 6327
-CONECT 6326 6325
-CONECT 6327 6325
-CONECT 6328 6329 6330
-CONECT 6329 6328
-CONECT 6330 6328
-CONECT 6331 6332 6333
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diff --git a/puremd_rc_1003/tools/run_sim.py b/puremd_rc_1003/tools/run_sim.py
new file mode 100644
index 00000000..3c1261a6
--- /dev/null
+++ b/puremd_rc_1003/tools/run_sim.py
@@ -0,0 +1,51 @@
+#!/usr/bin/env python
+
+from fileinput import input
+from re import sub
+from subprocess import Popen, PIPE
+from os import environ, path, rename
+from time import time
+
+base_dir = '/mnt/home/ohearnku/PuReMD-dev/puremd_rc_1003'
+control_dir = path.join(base_dir, 'environ')
+data_dir = path.join(base_dir, 'data')
+puremd_args = [ \
+ (path.join(data_dir, 'water_6540.pdb'), path.join(data_dir, 'ffield.water'), path.join(control_dir, 'param.gpu.water')), \
+ (path.join(data_dir, 'water_52320.pdb'), path.join(data_dir, 'ffield.water'), path.join(control_dir, 'param.gpu.water')), \
+ (path.join(data_dir, 'water_80000.geo'), path.join(data_dir, 'ffield.water'), path.join(control_dir, 'param.gpu.water')), \
+ (path.join(data_dir, 'bilayer.pdb'), path.join(data_dir, 'ffield-bio'), path.join(control_dir, 'param.gpu.water')), \
+ (path.join(data_dir, 'dna.pdb'), path.join(data_dir, 'ffield-dna'), path.join(control_dir, 'param.gpu.water')), \
+]
+
+header_fmt_str = '{:20}|{:5}|{:10}|{:10}'
+body_fmt_str = '{:20} {:5} {:10} {:10d}'
+
+tols = ['1e-6', '1e-8', '1e-10', '1e-14']
+threads = ['1', '2', '4', '10', '20']
+patterns = [ \
+ lambda l, x: sub(r'(?P<key>q_err\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l.rstrip()), \
+]
+d = dict(environ)
+
+print header_fmt_str.format('Data Set', 'Tol', 'Threads', 'Time (ms)')
+
+for i in xrange(len(puremd_args)):
+ for j in xrange(len(tols)):
+ for line in input(puremd_args[i][2], inplace=1):
+ for p in patterns:
+ line = p(line, tols[j])
+ print line
+ for k in xrange(len(threads)):
+ d['OMP_NUM_THREADS'] = threads[k]
+ start = time()
+ p = Popen([path.join(base_dir, 'sPuReMD/spuremd')] + list(puremd_args[i]),
+ stdout=PIPE, stderr=PIPE, env=d)
+ stdout, stderr = p.communicate()
+ stop = time()
+ print body_fmt_str.format(path.basename(puremd_args[i][0]), tols[j], threads[k],
+ int((stop - start) * 1000))
+
+ rename('water.6.notab.log', path.basename(puremd_args[i][0]).split('.')[0]
+ + '_' + tols[j] + 'tol_' + threads[k] + 'thread' + '.log')
+ rename('water.6.notab.out', path.basename(puremd_args[i][0]).split('.')[0]
+ + '_' + tols[j] + 'tol_' + threads[k] + 'thread' + '.out')
--
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