From 67539778370e1cdf24ef182eb56f35de808fcd93 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jan 2018 06:23:09 -0500
Subject: [PATCH] recreate 1ac7 input deck with up to date tools and LAMMPS
binary.
---
tools/ch2lmp/example/1ac7.data | 3514 ++++++++++++++--------------
tools/ch2lmp/example/1ac7.in | 2 +-
tools/ch2lmp/example/1ac7.log | 306 ++-
tools/ch2lmp/example/1ac7_ctrl.pdb | 1774 +++++++-------
tools/ch2lmp/example/1ac7_ctrl.psf | 1946 +++++++--------
tools/ch2lmp/example/convert.sh | 3 +
6 files changed, 3772 insertions(+), 3773 deletions(-)
create mode 100755 tools/ch2lmp/example/convert.sh
diff --git a/tools/ch2lmp/example/1ac7.data b/tools/ch2lmp/example/1ac7.data
index 152a74c019..1247597c90 100644
--- a/tools/ch2lmp/example/1ac7.data
+++ b/tools/ch2lmp/example/1ac7.data
@@ -1,4 +1,4 @@
-LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Wed Oct 5 18:18:20 EDT 2016
+LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Sun Jan 28 05:46:18 EST 2018
1968 atoms
1516 bonds
@@ -692,109 +692,109 @@ Atoms # full
588 53 30 -0.834 -10.3922180683 1.81228193171 20.4215129059 # OT
589 53 1 0.417 -9.63526774103 2.39816420833 20.4215129059 # HT
590 53 1 0.417 -11.1491683956 2.39816420833 20.4215129059 # HT
- 591 54 38 1 -10.3922180683 -0.650923230659 22.8847180683 # SOD
- 592 55 30 -0.834 -12.8554232307 1.81228193171 22.8847180683 # OT
- 593 55 1 0.417 -12.0984729034 2.39816420833 22.8847180683 # HT
- 594 55 1 0.417 -13.6123735579 2.39816420833 22.8847180683 # HT
- 595 56 30 -0.834 -12.8554232307 -0.650923230659 25.3479232307 # OT
- 596 56 1 0.417 -12.0984729034 -0.0650409540408 25.3479232307 # HT
- 597 56 1 0.417 -13.6123735579 -0.0650409540408 25.3479232307 # HT
- 598 57 30 -0.834 -10.3922180683 1.81228193171 25.3479232307 # OT
- 599 57 1 0.417 -9.63526774103 2.39816420833 25.3479232307 # HT
- 600 57 1 0.417 -11.1491683956 2.39816420833 25.3479232307 # HT
- 601 58 30 -0.834 -10.3922180683 -0.650923230659 27.811128393 # OT
- 602 58 1 0.417 -9.63526774103 -0.0650409540408 27.811128393 # HT
- 603 58 1 0.417 -11.1491683956 -0.0650409540408 27.811128393 # HT
- 604 59 30 -0.834 -12.8554232307 1.81228193171 27.811128393 # OT
- 605 59 1 0.417 -12.0984729034 2.39816420833 27.811128393 # HT
- 606 59 1 0.417 -13.6123735579 2.39816420833 27.811128393 # HT
- 607 60 30 -0.834 -12.8554232307 -0.650923230659 30.2743335554 # OT
- 608 60 1 0.417 -12.0984729034 -0.0650409540408 30.2743335554 # HT
- 609 60 1 0.417 -13.6123735579 -0.0650409540408 30.2743335554 # HT
- 610 61 30 -0.834 -10.3922180683 1.81228193171 30.2743335554 # OT
- 611 61 1 0.417 -9.63526774103 2.39816420833 30.2743335554 # HT
- 612 61 1 0.417 -11.1491683956 2.39816420833 30.2743335554 # HT
- 613 62 30 -0.834 -10.3922180683 -0.650923230659 32.7375387178 # OT
- 614 62 1 0.417 -9.63526774103 -0.0650409540408 32.7375387178 # HT
- 615 62 1 0.417 -11.1491683956 -0.0650409540408 32.7375387178 # HT
- 616 63 30 -0.834 -12.8554232307 1.81228193171 32.7375387178 # OT
- 617 63 1 0.417 -12.0984729034 2.39816420833 32.7375387178 # HT
- 618 63 1 0.417 -13.6123735579 2.39816420833 32.7375387178 # HT
- 619 64 30 -0.834 -12.8554232307 4.27548709408 -4.21053871777 # OT
- 620 64 1 0.417 -12.0984729034 4.8613693707 -4.21053871777 # HT
- 621 64 1 0.417 -13.6123735579 4.8613693707 -4.21053871777 # HT
- 622 65 30 -0.834 -10.3922180683 6.73869225645 -4.21053871777 # OT
- 623 65 1 0.417 -9.63526774103 7.32457453307 -4.21053871777 # HT
- 624 65 1 0.417 -11.1491683956 7.32457453307 -4.21053871777 # HT
- 625 66 30 -0.834 -10.3922180683 4.27548709408 -1.7473335554 # OT
- 626 66 1 0.417 -9.63526774103 4.8613693707 -1.7473335554 # HT
- 627 66 1 0.417 -11.1491683956 4.8613693707 -1.7473335554 # HT
- 628 67 30 -0.834 -12.8554232307 6.73869225645 -1.7473335554 # OT
- 629 67 1 0.417 -12.0984729034 7.32457453307 -1.7473335554 # HT
- 630 67 1 0.417 -13.6123735579 7.32457453307 -1.7473335554 # HT
- 631 68 30 -0.834 -12.8554232307 4.27548709408 0.715871606972 # OT
- 632 68 1 0.417 -12.0984729034 4.8613693707 0.715871606972 # HT
- 633 68 1 0.417 -13.6123735579 4.8613693707 0.715871606972 # HT
- 634 69 30 -0.834 -10.3922180683 6.73869225645 0.715871606972 # OT
- 635 69 1 0.417 -9.63526774103 7.32457453307 0.715871606972 # HT
- 636 69 1 0.417 -11.1491683956 7.32457453307 0.715871606972 # HT
- 637 70 30 -0.834 -10.3922180683 4.27548709408 3.17907676934 # OT
- 638 70 1 0.417 -9.63526774103 4.8613693707 3.17907676934 # HT
- 639 70 1 0.417 -11.1491683956 4.8613693707 3.17907676934 # HT
- 640 71 30 -0.834 -12.8554232307 6.73869225645 3.17907676934 # OT
- 641 71 1 0.417 -12.0984729034 7.32457453307 3.17907676934 # HT
- 642 71 1 0.417 -13.6123735579 7.32457453307 3.17907676934 # HT
- 643 72 30 -0.834 -12.8554232307 4.27548709408 5.64228193171 # OT
- 644 72 1 0.417 -12.0984729034 4.8613693707 5.64228193171 # HT
- 645 72 1 0.417 -13.6123735579 4.8613693707 5.64228193171 # HT
- 646 73 30 -0.834 -12.8554232307 6.73869225645 13.0318974188 # OT
- 647 73 1 0.417 -12.0984729034 7.32457453307 13.0318974188 # HT
- 648 73 1 0.417 -13.6123735579 7.32457453307 13.0318974188 # HT
- 649 74 30 -0.834 -12.8554232307 4.27548709408 15.4951025812 # OT
- 650 74 1 0.417 -12.0984729034 4.8613693707 15.4951025812 # HT
- 651 74 1 0.417 -13.6123735579 4.8613693707 15.4951025812 # HT
- 652 75 30 -0.834 -10.3922180683 4.27548709408 17.9583077436 # OT
- 653 75 1 0.417 -9.63526774103 4.8613693707 17.9583077436 # HT
- 654 75 1 0.417 -11.1491683956 4.8613693707 17.9583077436 # HT
- 655 76 30 -0.834 -12.8554232307 6.73869225645 17.9583077436 # OT
- 656 76 1 0.417 -12.0984729034 7.32457453307 17.9583077436 # HT
- 657 76 1 0.417 -13.6123735579 7.32457453307 17.9583077436 # HT
- 658 77 30 -0.834 -12.8554232307 4.27548709408 20.4215129059 # OT
- 659 77 1 0.417 -12.0984729034 4.8613693707 20.4215129059 # HT
- 660 77 1 0.417 -13.6123735579 4.8613693707 20.4215129059 # HT
- 661 78 30 -0.834 -10.3922180683 6.73869225645 20.4215129059 # OT
- 662 78 1 0.417 -9.63526774103 7.32457453307 20.4215129059 # HT
- 663 78 1 0.417 -11.1491683956 7.32457453307 20.4215129059 # HT
- 664 79 30 -0.834 -10.3922180683 4.27548709408 22.8847180683 # OT
- 665 79 1 0.417 -9.63526774103 4.8613693707 22.8847180683 # HT
- 666 79 1 0.417 -11.1491683956 4.8613693707 22.8847180683 # HT
- 667 80 30 -0.834 -12.8554232307 6.73869225645 22.8847180683 # OT
- 668 80 1 0.417 -12.0984729034 7.32457453307 22.8847180683 # HT
- 669 80 1 0.417 -13.6123735579 7.32457453307 22.8847180683 # HT
- 670 81 30 -0.834 -12.8554232307 4.27548709408 25.3479232307 # OT
- 671 81 1 0.417 -12.0984729034 4.8613693707 25.3479232307 # HT
- 672 81 1 0.417 -13.6123735579 4.8613693707 25.3479232307 # HT
- 673 82 30 -0.834 -10.3922180683 6.73869225645 25.3479232307 # OT
- 674 82 1 0.417 -9.63526774103 7.32457453307 25.3479232307 # HT
- 675 82 1 0.417 -11.1491683956 7.32457453307 25.3479232307 # HT
- 676 83 30 -0.834 -10.3922180683 4.27548709408 27.811128393 # OT
- 677 83 1 0.417 -9.63526774103 4.8613693707 27.811128393 # HT
- 678 83 1 0.417 -11.1491683956 4.8613693707 27.811128393 # HT
- 679 84 30 -0.834 -12.8554232307 6.73869225645 27.811128393 # OT
- 680 84 1 0.417 -12.0984729034 7.32457453307 27.811128393 # HT
- 681 84 1 0.417 -13.6123735579 7.32457453307 27.811128393 # HT
- 682 85 30 -0.834 -12.8554232307 4.27548709408 30.2743335554 # OT
- 683 85 1 0.417 -12.0984729034 4.8613693707 30.2743335554 # HT
- 684 85 1 0.417 -13.6123735579 4.8613693707 30.2743335554 # HT
- 685 86 30 -0.834 -10.3922180683 6.73869225645 30.2743335554 # OT
- 686 86 1 0.417 -9.63526774103 7.32457453307 30.2743335554 # HT
- 687 86 1 0.417 -11.1491683956 7.32457453307 30.2743335554 # HT
- 688 87 30 -0.834 -10.3922180683 4.27548709408 32.7375387178 # OT
- 689 87 1 0.417 -9.63526774103 4.8613693707 32.7375387178 # HT
- 690 87 1 0.417 -11.1491683956 4.8613693707 32.7375387178 # HT
- 691 88 30 -0.834 -12.8554232307 6.73869225645 32.7375387178 # OT
- 692 88 1 0.417 -12.0984729034 7.32457453307 32.7375387178 # HT
- 693 88 1 0.417 -13.6123735579 7.32457453307 32.7375387178 # HT
+ 591 54 30 -0.834 -10.3922180683 -0.650923230659 22.8847180683 # OT
+ 592 54 1 0.417 -9.63526774103 -0.0650409540408 22.8847180683 # HT
+ 593 54 1 0.417 -11.1491683956 -0.0650409540408 22.8847180683 # HT
+ 594 55 30 -0.834 -12.8554232307 1.81228193171 22.8847180683 # OT
+ 595 55 1 0.417 -12.0984729034 2.39816420833 22.8847180683 # HT
+ 596 55 1 0.417 -13.6123735579 2.39816420833 22.8847180683 # HT
+ 597 56 30 -0.834 -12.8554232307 -0.650923230659 25.3479232307 # OT
+ 598 56 1 0.417 -12.0984729034 -0.0650409540408 25.3479232307 # HT
+ 599 56 1 0.417 -13.6123735579 -0.0650409540408 25.3479232307 # HT
+ 600 57 30 -0.834 -10.3922180683 1.81228193171 25.3479232307 # OT
+ 601 57 1 0.417 -9.63526774103 2.39816420833 25.3479232307 # HT
+ 602 57 1 0.417 -11.1491683956 2.39816420833 25.3479232307 # HT
+ 603 58 30 -0.834 -10.3922180683 -0.650923230659 27.811128393 # OT
+ 604 58 1 0.417 -9.63526774103 -0.0650409540408 27.811128393 # HT
+ 605 58 1 0.417 -11.1491683956 -0.0650409540408 27.811128393 # HT
+ 606 59 30 -0.834 -12.8554232307 1.81228193171 27.811128393 # OT
+ 607 59 1 0.417 -12.0984729034 2.39816420833 27.811128393 # HT
+ 608 59 1 0.417 -13.6123735579 2.39816420833 27.811128393 # HT
+ 609 60 30 -0.834 -12.8554232307 -0.650923230659 30.2743335554 # OT
+ 610 60 1 0.417 -12.0984729034 -0.0650409540408 30.2743335554 # HT
+ 611 60 1 0.417 -13.6123735579 -0.0650409540408 30.2743335554 # HT
+ 612 61 30 -0.834 -10.3922180683 1.81228193171 30.2743335554 # OT
+ 613 61 1 0.417 -9.63526774103 2.39816420833 30.2743335554 # HT
+ 614 61 1 0.417 -11.1491683956 2.39816420833 30.2743335554 # HT
+ 615 62 30 -0.834 -10.3922180683 -0.650923230659 32.7375387178 # OT
+ 616 62 1 0.417 -9.63526774103 -0.0650409540408 32.7375387178 # HT
+ 617 62 1 0.417 -11.1491683956 -0.0650409540408 32.7375387178 # HT
+ 618 63 30 -0.834 -12.8554232307 1.81228193171 32.7375387178 # OT
+ 619 63 1 0.417 -12.0984729034 2.39816420833 32.7375387178 # HT
+ 620 63 1 0.417 -13.6123735579 2.39816420833 32.7375387178 # HT
+ 621 64 30 -0.834 -12.8554232307 4.27548709408 -4.21053871777 # OT
+ 622 64 1 0.417 -12.0984729034 4.8613693707 -4.21053871777 # HT
+ 623 64 1 0.417 -13.6123735579 4.8613693707 -4.21053871777 # HT
+ 624 65 30 -0.834 -10.3922180683 6.73869225645 -4.21053871777 # OT
+ 625 65 1 0.417 -9.63526774103 7.32457453307 -4.21053871777 # HT
+ 626 65 1 0.417 -11.1491683956 7.32457453307 -4.21053871777 # HT
+ 627 66 30 -0.834 -10.3922180683 4.27548709408 -1.7473335554 # OT
+ 628 66 1 0.417 -9.63526774103 4.8613693707 -1.7473335554 # HT
+ 629 66 1 0.417 -11.1491683956 4.8613693707 -1.7473335554 # HT
+ 630 67 30 -0.834 -12.8554232307 6.73869225645 -1.7473335554 # OT
+ 631 67 1 0.417 -12.0984729034 7.32457453307 -1.7473335554 # HT
+ 632 67 1 0.417 -13.6123735579 7.32457453307 -1.7473335554 # HT
+ 633 68 30 -0.834 -12.8554232307 4.27548709408 0.715871606972 # OT
+ 634 68 1 0.417 -12.0984729034 4.8613693707 0.715871606972 # HT
+ 635 68 1 0.417 -13.6123735579 4.8613693707 0.715871606972 # HT
+ 636 69 30 -0.834 -10.3922180683 6.73869225645 0.715871606972 # OT
+ 637 69 1 0.417 -9.63526774103 7.32457453307 0.715871606972 # HT
+ 638 69 1 0.417 -11.1491683956 7.32457453307 0.715871606972 # HT
+ 639 70 30 -0.834 -10.3922180683 4.27548709408 3.17907676934 # OT
+ 640 70 1 0.417 -9.63526774103 4.8613693707 3.17907676934 # HT
+ 641 70 1 0.417 -11.1491683956 4.8613693707 3.17907676934 # HT
+ 642 71 30 -0.834 -12.8554232307 6.73869225645 3.17907676934 # OT
+ 643 71 1 0.417 -12.0984729034 7.32457453307 3.17907676934 # HT
+ 644 71 1 0.417 -13.6123735579 7.32457453307 3.17907676934 # HT
+ 645 72 30 -0.834 -12.8554232307 4.27548709408 5.64228193171 # OT
+ 646 72 1 0.417 -12.0984729034 4.8613693707 5.64228193171 # HT
+ 647 72 1 0.417 -13.6123735579 4.8613693707 5.64228193171 # HT
+ 648 73 30 -0.834 -12.8554232307 6.73869225645 13.0318974188 # OT
+ 649 73 1 0.417 -12.0984729034 7.32457453307 13.0318974188 # HT
+ 650 73 1 0.417 -13.6123735579 7.32457453307 13.0318974188 # HT
+ 651 74 30 -0.834 -12.8554232307 4.27548709408 15.4951025812 # OT
+ 652 74 1 0.417 -12.0984729034 4.8613693707 15.4951025812 # HT
+ 653 74 1 0.417 -13.6123735579 4.8613693707 15.4951025812 # HT
+ 654 75 30 -0.834 -10.3922180683 4.27548709408 17.9583077436 # OT
+ 655 75 1 0.417 -9.63526774103 4.8613693707 17.9583077436 # HT
+ 656 75 1 0.417 -11.1491683956 4.8613693707 17.9583077436 # HT
+ 657 76 30 -0.834 -12.8554232307 6.73869225645 17.9583077436 # OT
+ 658 76 1 0.417 -12.0984729034 7.32457453307 17.9583077436 # HT
+ 659 76 1 0.417 -13.6123735579 7.32457453307 17.9583077436 # HT
+ 660 77 30 -0.834 -12.8554232307 4.27548709408 20.4215129059 # OT
+ 661 77 1 0.417 -12.0984729034 4.8613693707 20.4215129059 # HT
+ 662 77 1 0.417 -13.6123735579 4.8613693707 20.4215129059 # HT
+ 663 78 30 -0.834 -10.3922180683 6.73869225645 20.4215129059 # OT
+ 664 78 1 0.417 -9.63526774103 7.32457453307 20.4215129059 # HT
+ 665 78 1 0.417 -11.1491683956 7.32457453307 20.4215129059 # HT
+ 666 79 30 -0.834 -10.3922180683 4.27548709408 22.8847180683 # OT
+ 667 79 1 0.417 -9.63526774103 4.8613693707 22.8847180683 # HT
+ 668 79 1 0.417 -11.1491683956 4.8613693707 22.8847180683 # HT
+ 669 80 30 -0.834 -12.8554232307 6.73869225645 22.8847180683 # OT
+ 670 80 1 0.417 -12.0984729034 7.32457453307 22.8847180683 # HT
+ 671 80 1 0.417 -13.6123735579 7.32457453307 22.8847180683 # HT
+ 672 81 30 -0.834 -12.8554232307 4.27548709408 25.3479232307 # OT
+ 673 81 1 0.417 -12.0984729034 4.8613693707 25.3479232307 # HT
+ 674 81 1 0.417 -13.6123735579 4.8613693707 25.3479232307 # HT
+ 675 82 30 -0.834 -10.3922180683 6.73869225645 25.3479232307 # OT
+ 676 82 1 0.417 -9.63526774103 7.32457453307 25.3479232307 # HT
+ 677 82 1 0.417 -11.1491683956 7.32457453307 25.3479232307 # HT
+ 678 83 30 -0.834 -10.3922180683 4.27548709408 27.811128393 # OT
+ 679 83 1 0.417 -9.63526774103 4.8613693707 27.811128393 # HT
+ 680 83 1 0.417 -11.1491683956 4.8613693707 27.811128393 # HT
+ 681 84 30 -0.834 -12.8554232307 6.73869225645 27.811128393 # OT
+ 682 84 1 0.417 -12.0984729034 7.32457453307 27.811128393 # HT
+ 683 84 1 0.417 -13.6123735579 7.32457453307 27.811128393 # HT
+ 684 85 30 -0.834 -12.8554232307 4.27548709408 30.2743335554 # OT
+ 685 85 1 0.417 -12.0984729034 4.8613693707 30.2743335554 # HT
+ 686 85 1 0.417 -13.6123735579 4.8613693707 30.2743335554 # HT
+ 687 86 30 -0.834 -10.3922180683 6.73869225645 30.2743335554 # OT
+ 688 86 1 0.417 -9.63526774103 7.32457453307 30.2743335554 # HT
+ 689 86 1 0.417 -11.1491683956 7.32457453307 30.2743335554 # HT
+ 690 87 30 -0.834 -10.3922180683 4.27548709408 32.7375387178 # OT
+ 691 87 1 0.417 -9.63526774103 4.8613693707 32.7375387178 # HT
+ 692 87 1 0.417 -11.1491683956 4.8613693707 32.7375387178 # HT
+ 693 88 38 1 -12.8554232307 6.73869225645 32.7375387178 # SOD
694 89 30 -0.834 -12.8554232307 9.20189741882 -4.21053871777 # OT
695 89 1 0.417 -12.0984729034 9.78777969543 -4.21053871777 # HT
696 89 1 0.417 -13.6123735579 9.78777969543 -4.21053871777 # HT
@@ -915,40 +915,40 @@ Atoms # full
811 128 30 -0.834 -12.8554232307 19.0547180683 0.715871606972 # OT
812 128 1 0.417 -12.0984729034 19.6406003449 0.715871606972 # HT
813 128 1 0.417 -13.6123735579 19.6406003449 0.715871606972 # HT
- 814 129 30 -0.834 -10.3922180683 21.5179232307 0.715871606972 # OT
- 815 129 1 0.417 -9.63526774103 22.1038055073 0.715871606972 # HT
- 816 129 1 0.417 -11.1491683956 22.1038055073 0.715871606972 # HT
- 817 130 30 -0.834 -10.3922180683 19.0547180683 3.17907676934 # OT
- 818 130 1 0.417 -9.63526774103 19.6406003449 3.17907676934 # HT
- 819 130 1 0.417 -11.1491683956 19.6406003449 3.17907676934 # HT
- 820 131 30 -0.834 -12.8554232307 21.5179232307 3.17907676934 # OT
- 821 131 1 0.417 -12.0984729034 22.1038055073 3.17907676934 # HT
- 822 131 1 0.417 -13.6123735579 22.1038055073 3.17907676934 # HT
- 823 132 30 -0.834 -12.8554232307 19.0547180683 5.64228193171 # OT
- 824 132 1 0.417 -12.0984729034 19.6406003449 5.64228193171 # HT
- 825 132 1 0.417 -13.6123735579 19.6406003449 5.64228193171 # HT
- 826 133 30 -0.834 -10.3922180683 21.5179232307 5.64228193171 # OT
- 827 133 1 0.417 -9.63526774103 22.1038055073 5.64228193171 # HT
- 828 133 1 0.417 -11.1491683956 22.1038055073 5.64228193171 # HT
- 829 134 30 -0.834 -10.3922180683 19.0547180683 8.10548709408 # OT
- 830 134 1 0.417 -9.63526774103 19.6406003449 8.10548709408 # HT
- 831 134 1 0.417 -11.1491683956 19.6406003449 8.10548709408 # HT
- 832 135 30 -0.834 -12.8554232307 21.5179232307 8.10548709408 # OT
- 833 135 1 0.417 -12.0984729034 22.1038055073 8.10548709408 # HT
- 834 135 1 0.417 -13.6123735579 22.1038055073 8.10548709408 # HT
- 835 136 30 -0.834 -12.8554232307 19.0547180683 10.5686922564 # OT
- 836 136 1 0.417 -12.0984729034 19.6406003449 10.5686922564 # HT
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@@ -961,10 +961,10 @@ Atoms # full
857 144 30 -0.834 -12.8554232307 21.5179232307 22.8847180683 # OT
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@@ -1004,95 +1004,95 @@ Atoms # full
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+ 991 190 38 1 -7.92901290592 4.27548709408 25.3479232307 # SOD
992 191 30 -0.834 -5.46580774355 4.27548709408 27.811128393 # OT
993 191 1 0.417 -4.70885741629 4.8613693707 27.811128393 # HT
994 191 1 0.417 -6.22275807082 4.8613693707 27.811128393 # HT
@@ -1138,64 +1138,64 @@ Atoms # full
1034 205 30 -0.834 -7.92901290592 14.1283077436 30.2743335554 # OT
1035 205 1 0.417 -7.17206257866 14.7141900202 30.2743335554 # HT
1036 205 1 0.417 -8.68596323319 14.7141900202 30.2743335554 # HT
- 1037 206 38 1 -5.46580774355 16.5915129059 30.2743335554 # SOD
- 1038 207 30 -0.834 -7.92901290592 16.5915129059 32.7375387178 # OT
- 1039 207 1 0.417 -7.17206257866 17.1773951825 32.7375387178 # HT
- 1040 207 1 0.417 -8.68596323319 17.1773951825 32.7375387178 # HT
- 1041 208 30 -0.834 -7.92901290592 19.0547180683 -4.21053871777 # OT
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- 1043 208 1 0.417 -8.68596323319 19.6406003449 -4.21053871777 # HT
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- 1045 209 1 0.417 -4.70885741629 22.1038055073 -4.21053871777 # HT
- 1046 209 1 0.417 -6.22275807082 22.1038055073 -4.21053871777 # HT
- 1047 210 30 -0.834 -7.92901290592 21.5179232307 -1.7473335554 # OT
- 1048 210 1 0.417 -7.17206257866 22.1038055073 -1.7473335554 # HT
- 1049 210 1 0.417 -8.68596323319 22.1038055073 -1.7473335554 # HT
- 1050 211 30 -0.834 -7.92901290592 21.5179232307 3.17907676934 # OT
- 1051 211 1 0.417 -7.17206257866 22.1038055073 3.17907676934 # HT
- 1052 211 1 0.417 -8.68596323319 22.1038055073 3.17907676934 # HT
- 1053 212 30 -0.834 -7.92901290592 19.0547180683 5.64228193171 # OT
- 1054 212 1 0.417 -7.17206257866 19.6406003449 5.64228193171 # HT
- 1055 212 1 0.417 -8.68596323319 19.6406003449 5.64228193171 # HT
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- 1057 213 1 0.417 -4.70885741629 22.1038055073 5.64228193171 # HT
- 1058 213 1 0.417 -6.22275807082 22.1038055073 5.64228193171 # HT
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- 1061 214 1 0.417 -8.68596323319 22.1038055073 8.10548709408 # HT
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- 1066 216 1 0.417 -7.17206257866 22.1038055073 22.8847180683 # HT
- 1067 216 1 0.417 -8.68596323319 22.1038055073 22.8847180683 # HT
- 1068 217 30 -0.834 -5.46580774355 21.5179232307 25.3479232307 # OT
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- 1070 217 1 0.417 -6.22275807082 22.1038055073 25.3479232307 # HT
- 1071 218 30 -0.834 -5.46580774355 19.0547180683 27.811128393 # OT
- 1072 218 1 0.417 -4.70885741629 19.6406003449 27.811128393 # HT
- 1073 218 1 0.417 -6.22275807082 19.6406003449 27.811128393 # HT
- 1074 219 30 -0.834 -7.92901290592 21.5179232307 27.811128393 # OT
- 1075 219 1 0.417 -7.17206257866 22.1038055073 27.811128393 # HT
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- 1078 220 1 0.417 -7.17206257866 19.6406003449 30.2743335554 # HT
- 1079 220 1 0.417 -8.68596323319 19.6406003449 30.2743335554 # HT
- 1080 221 30 -0.834 -5.46580774355 21.5179232307 30.2743335554 # OT
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- 1082 221 1 0.417 -6.22275807082 22.1038055073 30.2743335554 # HT
- 1083 222 30 -0.834 -5.46580774355 19.0547180683 32.7375387178 # OT
- 1084 222 1 0.417 -4.70885741629 19.6406003449 32.7375387178 # HT
- 1085 222 1 0.417 -6.22275807082 19.6406003449 32.7375387178 # HT
- 1086 223 30 -0.834 -7.92901290592 21.5179232307 32.7375387178 # OT
- 1087 223 1 0.417 -7.17206257866 22.1038055073 32.7375387178 # HT
- 1088 223 1 0.417 -8.68596323319 22.1038055073 32.7375387178 # HT
- 1089 224 30 -0.834 -3.00260258118 -0.650923230659 -4.21053871777 # OT
- 1090 224 1 0.417 -2.24565225392 -0.0650409540408 -4.21053871777 # HT
- 1091 224 1 0.417 -3.75955290845 -0.0650409540408 -4.21053871777 # HT
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- 1093 225 1 0.417 0.217552908448 2.39816420833 -4.21053871777 # HT
- 1094 225 1 0.417 -1.29634774608 2.39816420833 -4.21053871777 # HT
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+ 1042 207 1 0.417 -8.68596323319 17.1773951825 32.7375387178 # HT
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+ 1045 208 1 0.417 -8.68596323319 19.6406003449 -4.21053871777 # HT
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+ 1047 209 1 0.417 -4.70885741629 22.1038055073 -4.21053871777 # HT
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+ 1051 210 1 0.417 -8.68596323319 22.1038055073 -1.7473335554 # HT
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+ 1063 214 1 0.417 -8.68596323319 22.1038055073 8.10548709408 # HT
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+ 1069 216 1 0.417 -8.68596323319 22.1038055073 22.8847180683 # HT
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+ 1071 217 1 0.417 -4.70885741629 22.1038055073 25.3479232307 # HT
+ 1072 217 1 0.417 -6.22275807082 22.1038055073 25.3479232307 # HT
+ 1073 218 30 -0.834 -5.46580774355 19.0547180683 27.811128393 # OT
+ 1074 218 1 0.417 -4.70885741629 19.6406003449 27.811128393 # HT
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+ 1081 220 1 0.417 -8.68596323319 19.6406003449 30.2743335554 # HT
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+ 1085 222 30 -0.834 -5.46580774355 19.0547180683 32.7375387178 # OT
+ 1086 222 1 0.417 -4.70885741629 19.6406003449 32.7375387178 # HT
+ 1087 222 1 0.417 -6.22275807082 19.6406003449 32.7375387178 # HT
+ 1088 223 30 -0.834 -7.92901290592 21.5179232307 32.7375387178 # OT
+ 1089 223 1 0.417 -7.17206257866 22.1038055073 32.7375387178 # HT
+ 1090 223 1 0.417 -8.68596323319 22.1038055073 32.7375387178 # HT
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+ 1092 224 1 0.417 -2.24565225392 -0.0650409540408 -4.21053871777 # HT
+ 1093 224 1 0.417 -3.75955290845 -0.0650409540408 -4.21053871777 # HT
+ 1094 225 38 1 -0.539397418816 1.81228193171 -4.21053871777 # SOD
1095 226 30 -0.834 -0.539397418816 -0.650923230659 -1.7473335554 # OT
1096 226 1 0.417 0.217552908448 -0.0650409540408 -1.7473335554 # HT
1097 226 1 0.417 -1.29634774608 -0.0650409540408 -1.7473335554 # HT
@@ -1226,468 +1226,468 @@ Atoms # full
1122 235 30 -0.834 -3.00260258118 1.81228193171 8.10548709408 # OT
1123 235 1 0.417 -2.24565225392 2.39816420833 8.10548709408 # HT
1124 235 1 0.417 -3.75955290845 2.39816420833 8.10548709408 # HT
- 1125 236 30 -0.834 -3.00260258118 -0.650923230659 10.5686922564 # OT
- 1126 236 1 0.417 -2.24565225392 -0.0650409540408 10.5686922564 # HT
- 1127 236 1 0.417 -3.75955290845 -0.0650409540408 10.5686922564 # HT
- 1128 237 30 -0.834 -0.539397418816 1.81228193171 10.5686922564 # OT
- 1129 237 1 0.417 0.217552908448 2.39816420833 10.5686922564 # HT
- 1130 237 1 0.417 -1.29634774608 2.39816420833 10.5686922564 # HT
- 1131 238 30 -0.834 -0.539397418816 -0.650923230659 13.0318974188 # OT
- 1132 238 1 0.417 0.217552908448 -0.0650409540408 13.0318974188 # HT
- 1133 238 1 0.417 -1.29634774608 -0.0650409540408 13.0318974188 # HT
- 1134 239 30 -0.834 -0.539397418816 -0.650923230659 17.9583077436 # OT
- 1135 239 1 0.417 0.217552908448 -0.0650409540408 17.9583077436 # HT
- 1136 239 1 0.417 -1.29634774608 -0.0650409540408 17.9583077436 # HT
- 1137 240 30 -0.834 -3.00260258118 -0.650923230659 20.4215129059 # OT
- 1138 240 1 0.417 -2.24565225392 -0.0650409540408 20.4215129059 # HT
- 1139 240 1 0.417 -3.75955290845 -0.0650409540408 20.4215129059 # HT
- 1140 241 30 -0.834 -0.539397418816 -0.650923230659 22.8847180683 # OT
- 1141 241 1 0.417 0.217552908448 -0.0650409540408 22.8847180683 # HT
- 1142 241 1 0.417 -1.29634774608 -0.0650409540408 22.8847180683 # HT
- 1143 242 30 -0.834 -3.00260258118 1.81228193171 22.8847180683 # OT
- 1144 242 1 0.417 -2.24565225392 2.39816420833 22.8847180683 # HT
- 1145 242 1 0.417 -3.75955290845 2.39816420833 22.8847180683 # HT
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- 1147 243 1 0.417 -2.24565225392 -0.0650409540408 25.3479232307 # HT
- 1148 243 1 0.417 -3.75955290845 -0.0650409540408 25.3479232307 # HT
- 1149 244 30 -0.834 -0.539397418816 1.81228193171 25.3479232307 # OT
- 1150 244 1 0.417 0.217552908448 2.39816420833 25.3479232307 # HT
- 1151 244 1 0.417 -1.29634774608 2.39816420833 25.3479232307 # HT
- 1152 245 30 -0.834 -0.539397418816 -0.650923230659 27.811128393 # OT
- 1153 245 1 0.417 0.217552908448 -0.0650409540408 27.811128393 # HT
- 1154 245 1 0.417 -1.29634774608 -0.0650409540408 27.811128393 # HT
- 1155 246 30 -0.834 -3.00260258118 1.81228193171 27.811128393 # OT
- 1156 246 1 0.417 -2.24565225392 2.39816420833 27.811128393 # HT
- 1157 246 1 0.417 -3.75955290845 2.39816420833 27.811128393 # HT
- 1158 247 30 -0.834 -3.00260258118 -0.650923230659 30.2743335554 # OT
- 1159 247 1 0.417 -2.24565225392 -0.0650409540408 30.2743335554 # HT
- 1160 247 1 0.417 -3.75955290845 -0.0650409540408 30.2743335554 # HT
- 1161 248 30 -0.834 -0.539397418816 1.81228193171 30.2743335554 # OT
- 1162 248 1 0.417 0.217552908448 2.39816420833 30.2743335554 # HT
- 1163 248 1 0.417 -1.29634774608 2.39816420833 30.2743335554 # HT
- 1164 249 30 -0.834 -0.539397418816 -0.650923230659 32.7375387178 # OT
- 1165 249 1 0.417 0.217552908448 -0.0650409540408 32.7375387178 # HT
- 1166 249 1 0.417 -1.29634774608 -0.0650409540408 32.7375387178 # HT
- 1167 250 30 -0.834 -3.00260258118 1.81228193171 32.7375387178 # OT
- 1168 250 1 0.417 -2.24565225392 2.39816420833 32.7375387178 # HT
- 1169 250 1 0.417 -3.75955290845 2.39816420833 32.7375387178 # HT
- 1170 251 30 -0.834 -3.00260258118 4.27548709408 -4.21053871777 # OT
- 1171 251 1 0.417 -2.24565225392 4.8613693707 -4.21053871777 # HT
- 1172 251 1 0.417 -3.75955290845 4.8613693707 -4.21053871777 # HT
- 1173 252 30 -0.834 -0.539397418816 6.73869225645 -4.21053871777 # OT
- 1174 252 1 0.417 0.217552908448 7.32457453307 -4.21053871777 # HT
- 1175 252 1 0.417 -1.29634774608 7.32457453307 -4.21053871777 # HT
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- 1177 253 1 0.417 -2.24565225392 4.8613693707 0.715871606972 # HT
- 1178 253 1 0.417 -3.75955290845 4.8613693707 0.715871606972 # HT
- 1179 254 30 -0.834 -3.00260258118 4.27548709408 5.64228193171 # OT
- 1180 254 1 0.417 -2.24565225392 4.8613693707 5.64228193171 # HT
- 1181 254 1 0.417 -3.75955290845 4.8613693707 5.64228193171 # HT
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- 1183 255 1 0.417 0.217552908448 4.8613693707 8.10548709408 # HT
- 1184 255 1 0.417 -1.29634774608 4.8613693707 8.10548709408 # HT
- 1185 256 30 -0.834 -3.00260258118 4.27548709408 10.5686922564 # OT
- 1186 256 1 0.417 -2.24565225392 4.8613693707 10.5686922564 # HT
- 1187 256 1 0.417 -3.75955290845 4.8613693707 10.5686922564 # HT
- 1188 257 30 -0.834 -0.539397418816 4.27548709408 13.0318974188 # OT
- 1189 257 1 0.417 0.217552908448 4.8613693707 13.0318974188 # HT
- 1190 257 1 0.417 -1.29634774608 4.8613693707 13.0318974188 # HT
- 1191 258 30 -0.834 -0.539397418816 4.27548709408 27.811128393 # OT
- 1192 258 1 0.417 0.217552908448 4.8613693707 27.811128393 # HT
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- 1195 259 1 0.417 -2.24565225392 4.8613693707 30.2743335554 # HT
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- 1201 261 1 0.417 0.217552908448 4.8613693707 32.7375387178 # HT
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- 1217 266 1 0.417 -1.29634774608 22.1038055073 0.715871606972 # HT
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- 1233 272 30 -0.834 -3.00260258118 21.5179232307 17.9583077436 # OT
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- 1235 272 1 0.417 -3.75955290845 22.1038055073 17.9583077436 # HT
- 1236 273 30 -0.834 -0.539397418816 21.5179232307 20.4215129059 # OT
- 1237 273 1 0.417 0.217552908448 22.1038055073 20.4215129059 # HT
- 1238 273 1 0.417 -1.29634774608 22.1038055073 20.4215129059 # HT
- 1239 274 30 -0.834 -0.539397418816 19.0547180683 22.8847180683 # OT
- 1240 274 1 0.417 0.217552908448 19.6406003449 22.8847180683 # HT
- 1241 274 1 0.417 -1.29634774608 19.6406003449 22.8847180683 # HT
- 1242 275 30 -0.834 -3.00260258118 21.5179232307 22.8847180683 # OT
- 1243 275 1 0.417 -2.24565225392 22.1038055073 22.8847180683 # HT
- 1244 275 1 0.417 -3.75955290845 22.1038055073 22.8847180683 # HT
- 1245 276 30 -0.834 -0.539397418816 21.5179232307 25.3479232307 # OT
- 1246 276 1 0.417 0.217552908448 22.1038055073 25.3479232307 # HT
- 1247 276 1 0.417 -1.29634774608 22.1038055073 25.3479232307 # HT
- 1248 277 30 -0.834 -0.539397418816 19.0547180683 27.811128393 # OT
- 1249 277 1 0.417 0.217552908448 19.6406003449 27.811128393 # HT
- 1250 277 1 0.417 -1.29634774608 19.6406003449 27.811128393 # HT
- 1251 278 30 -0.834 -3.00260258118 21.5179232307 27.811128393 # OT
- 1252 278 1 0.417 -2.24565225392 22.1038055073 27.811128393 # HT
- 1253 278 1 0.417 -3.75955290845 22.1038055073 27.811128393 # HT
- 1254 279 30 -0.834 -3.00260258118 19.0547180683 30.2743335554 # OT
- 1255 279 1 0.417 -2.24565225392 19.6406003449 30.2743335554 # HT
- 1256 279 1 0.417 -3.75955290845 19.6406003449 30.2743335554 # HT
- 1257 280 30 -0.834 -0.539397418816 21.5179232307 30.2743335554 # OT
- 1258 280 1 0.417 0.217552908448 22.1038055073 30.2743335554 # HT
- 1259 280 1 0.417 -1.29634774608 22.1038055073 30.2743335554 # HT
- 1260 281 38 1 -0.539397418816 19.0547180683 32.7375387178 # SOD
- 1261 282 30 -0.834 -3.00260258118 21.5179232307 32.7375387178 # OT
- 1262 282 1 0.417 -2.24565225392 22.1038055073 32.7375387178 # HT
- 1263 282 1 0.417 -3.75955290845 22.1038055073 32.7375387178 # HT
- 1264 283 30 -0.834 1.92380774355 -0.650923230659 -4.21053871777 # OT
- 1265 283 1 0.417 2.68075807082 -0.0650409540408 -4.21053871777 # HT
- 1266 283 1 0.417 1.16685741629 -0.0650409540408 -4.21053871777 # HT
- 1267 284 30 -0.834 1.92380774355 1.81228193171 3.17907676934 # OT
- 1268 284 1 0.417 2.68075807082 2.39816420833 3.17907676934 # HT
- 1269 284 1 0.417 1.16685741629 2.39816420833 3.17907676934 # HT
- 1270 285 30 -0.834 1.92380774355 -0.650923230659 5.64228193171 # OT
- 1271 285 1 0.417 2.68075807082 -0.0650409540408 5.64228193171 # HT
- 1272 285 1 0.417 1.16685741629 -0.0650409540408 5.64228193171 # HT
- 1273 286 30 -0.834 4.38701290592 1.81228193171 5.64228193171 # OT
- 1274 286 1 0.417 5.14396323319 2.39816420833 5.64228193171 # HT
- 1275 286 1 0.417 3.63006257866 2.39816420833 5.64228193171 # HT
- 1276 287 30 -0.834 4.38701290592 -0.650923230659 8.10548709408 # OT
- 1277 287 1 0.417 5.14396323319 -0.0650409540408 8.10548709408 # HT
- 1278 287 1 0.417 3.63006257866 -0.0650409540408 8.10548709408 # HT
- 1279 288 30 -0.834 1.92380774355 1.81228193171 8.10548709408 # OT
- 1280 288 1 0.417 2.68075807082 2.39816420833 8.10548709408 # HT
- 1281 288 1 0.417 1.16685741629 2.39816420833 8.10548709408 # HT
- 1282 289 30 -0.834 1.92380774355 -0.650923230659 10.5686922564 # OT
- 1283 289 1 0.417 2.68075807082 -0.0650409540408 10.5686922564 # HT
- 1284 289 1 0.417 1.16685741629 -0.0650409540408 10.5686922564 # HT
- 1285 290 30 -0.834 4.38701290592 1.81228193171 10.5686922564 # OT
- 1286 290 1 0.417 5.14396323319 2.39816420833 10.5686922564 # HT
- 1287 290 1 0.417 3.63006257866 2.39816420833 10.5686922564 # HT
- 1288 291 30 -0.834 4.38701290592 -0.650923230659 13.0318974188 # OT
- 1289 291 1 0.417 5.14396323319 -0.0650409540408 13.0318974188 # HT
- 1290 291 1 0.417 3.63006257866 -0.0650409540408 13.0318974188 # HT
- 1291 292 30 -0.834 1.92380774355 1.81228193171 13.0318974188 # OT
- 1292 292 1 0.417 2.68075807082 2.39816420833 13.0318974188 # HT
- 1293 292 1 0.417 1.16685741629 2.39816420833 13.0318974188 # HT
- 1294 293 30 -0.834 1.92380774355 -0.650923230659 15.4951025812 # OT
- 1295 293 1 0.417 2.68075807082 -0.0650409540408 15.4951025812 # HT
- 1296 293 1 0.417 1.16685741629 -0.0650409540408 15.4951025812 # HT
- 1297 294 30 -0.834 4.38701290592 1.81228193171 15.4951025812 # OT
- 1298 294 1 0.417 5.14396323319 2.39816420833 15.4951025812 # HT
- 1299 294 1 0.417 3.63006257866 2.39816420833 15.4951025812 # HT
- 1300 295 30 -0.834 4.38701290592 -0.650923230659 17.9583077436 # OT
- 1301 295 1 0.417 5.14396323319 -0.0650409540408 17.9583077436 # HT
- 1302 295 1 0.417 3.63006257866 -0.0650409540408 17.9583077436 # HT
- 1303 296 30 -0.834 1.92380774355 -0.650923230659 20.4215129059 # OT
- 1304 296 1 0.417 2.68075807082 -0.0650409540408 20.4215129059 # HT
- 1305 296 1 0.417 1.16685741629 -0.0650409540408 20.4215129059 # HT
- 1306 297 30 -0.834 4.38701290592 1.81228193171 20.4215129059 # OT
- 1307 297 1 0.417 5.14396323319 2.39816420833 20.4215129059 # HT
- 1308 297 1 0.417 3.63006257866 2.39816420833 20.4215129059 # HT
- 1309 298 30 -0.834 4.38701290592 -0.650923230659 22.8847180683 # OT
- 1310 298 1 0.417 5.14396323319 -0.0650409540408 22.8847180683 # HT
- 1311 298 1 0.417 3.63006257866 -0.0650409540408 22.8847180683 # HT
- 1312 299 38 1 1.92380774355 1.81228193171 22.8847180683 # SOD
- 1313 300 30 -0.834 1.92380774355 -0.650923230659 25.3479232307 # OT
- 1314 300 1 0.417 2.68075807082 -0.0650409540408 25.3479232307 # HT
- 1315 300 1 0.417 1.16685741629 -0.0650409540408 25.3479232307 # HT
- 1316 301 30 -0.834 4.38701290592 1.81228193171 25.3479232307 # OT
- 1317 301 1 0.417 5.14396323319 2.39816420833 25.3479232307 # HT
- 1318 301 1 0.417 3.63006257866 2.39816420833 25.3479232307 # HT
- 1319 302 30 -0.834 4.38701290592 -0.650923230659 27.811128393 # OT
- 1320 302 1 0.417 5.14396323319 -0.0650409540408 27.811128393 # HT
- 1321 302 1 0.417 3.63006257866 -0.0650409540408 27.811128393 # HT
- 1322 303 30 -0.834 1.92380774355 1.81228193171 27.811128393 # OT
- 1323 303 1 0.417 2.68075807082 2.39816420833 27.811128393 # HT
- 1324 303 1 0.417 1.16685741629 2.39816420833 27.811128393 # HT
- 1325 304 30 -0.834 1.92380774355 -0.650923230659 30.2743335554 # OT
- 1326 304 1 0.417 2.68075807082 -0.0650409540408 30.2743335554 # HT
- 1327 304 1 0.417 1.16685741629 -0.0650409540408 30.2743335554 # HT
- 1328 305 30 -0.834 4.38701290592 1.81228193171 30.2743335554 # OT
- 1329 305 1 0.417 5.14396323319 2.39816420833 30.2743335554 # HT
- 1330 305 1 0.417 3.63006257866 2.39816420833 30.2743335554 # HT
- 1331 306 30 -0.834 4.38701290592 -0.650923230659 32.7375387178 # OT
- 1332 306 1 0.417 5.14396323319 -0.0650409540408 32.7375387178 # HT
- 1333 306 1 0.417 3.63006257866 -0.0650409540408 32.7375387178 # HT
- 1334 307 30 -0.834 1.92380774355 1.81228193171 32.7375387178 # OT
- 1335 307 1 0.417 2.68075807082 2.39816420833 32.7375387178 # HT
- 1336 307 1 0.417 1.16685741629 2.39816420833 32.7375387178 # HT
- 1337 308 30 -0.834 1.92380774355 4.27548709408 -4.21053871777 # OT
- 1338 308 1 0.417 2.68075807082 4.8613693707 -4.21053871777 # HT
- 1339 308 1 0.417 1.16685741629 4.8613693707 -4.21053871777 # HT
- 1340 309 30 -0.834 4.38701290592 6.73869225645 -4.21053871777 # OT
- 1341 309 1 0.417 5.14396323319 7.32457453307 -4.21053871777 # HT
- 1342 309 1 0.417 3.63006257866 7.32457453307 -4.21053871777 # HT
- 1343 310 30 -0.834 4.38701290592 4.27548709408 8.10548709408 # OT
- 1344 310 1 0.417 5.14396323319 4.8613693707 8.10548709408 # HT
- 1345 310 1 0.417 3.63006257866 4.8613693707 8.10548709408 # HT
- 1346 311 30 -0.834 1.92380774355 6.73869225645 8.10548709408 # OT
- 1347 311 1 0.417 2.68075807082 7.32457453307 8.10548709408 # HT
- 1348 311 1 0.417 1.16685741629 7.32457453307 8.10548709408 # HT
- 1349 312 30 -0.834 1.92380774355 4.27548709408 10.5686922564 # OT
- 1350 312 1 0.417 2.68075807082 4.8613693707 10.5686922564 # HT
- 1351 312 1 0.417 1.16685741629 4.8613693707 10.5686922564 # HT
- 1352 313 30 -0.834 4.38701290592 6.73869225645 10.5686922564 # OT
- 1353 313 1 0.417 5.14396323319 7.32457453307 10.5686922564 # HT
- 1354 313 1 0.417 3.63006257866 7.32457453307 10.5686922564 # HT
- 1355 314 30 -0.834 4.38701290592 4.27548709408 13.0318974188 # OT
- 1356 314 1 0.417 5.14396323319 4.8613693707 13.0318974188 # HT
- 1357 314 1 0.417 3.63006257866 4.8613693707 13.0318974188 # HT
- 1358 315 30 -0.834 1.92380774355 6.73869225645 13.0318974188 # OT
- 1359 315 1 0.417 2.68075807082 7.32457453307 13.0318974188 # HT
- 1360 315 1 0.417 1.16685741629 7.32457453307 13.0318974188 # HT
- 1361 316 30 -0.834 1.92380774355 4.27548709408 15.4951025812 # OT
- 1362 316 1 0.417 2.68075807082 4.8613693707 15.4951025812 # HT
- 1363 316 1 0.417 1.16685741629 4.8613693707 15.4951025812 # HT
- 1364 317 30 -0.834 4.38701290592 6.73869225645 15.4951025812 # OT
- 1365 317 1 0.417 5.14396323319 7.32457453307 15.4951025812 # HT
- 1366 317 1 0.417 3.63006257866 7.32457453307 15.4951025812 # HT
- 1367 318 30 -0.834 4.38701290592 4.27548709408 17.9583077436 # OT
- 1368 318 1 0.417 5.14396323319 4.8613693707 17.9583077436 # HT
- 1369 318 1 0.417 3.63006257866 4.8613693707 17.9583077436 # HT
- 1370 319 30 -0.834 4.38701290592 6.73869225645 20.4215129059 # OT
- 1371 319 1 0.417 5.14396323319 7.32457453307 20.4215129059 # HT
- 1372 319 1 0.417 3.63006257866 7.32457453307 20.4215129059 # HT
- 1373 320 30 -0.834 4.38701290592 4.27548709408 22.8847180683 # OT
- 1374 320 1 0.417 5.14396323319 4.8613693707 22.8847180683 # HT
- 1375 320 1 0.417 3.63006257866 4.8613693707 22.8847180683 # HT
- 1376 321 30 -0.834 1.92380774355 4.27548709408 25.3479232307 # OT
- 1377 321 1 0.417 2.68075807082 4.8613693707 25.3479232307 # HT
- 1378 321 1 0.417 1.16685741629 4.8613693707 25.3479232307 # HT
- 1379 322 30 -0.834 4.38701290592 6.73869225645 25.3479232307 # OT
- 1380 322 1 0.417 5.14396323319 7.32457453307 25.3479232307 # HT
- 1381 322 1 0.417 3.63006257866 7.32457453307 25.3479232307 # HT
- 1382 323 30 -0.834 4.38701290592 4.27548709408 27.811128393 # OT
- 1383 323 1 0.417 5.14396323319 4.8613693707 27.811128393 # HT
- 1384 323 1 0.417 3.63006257866 4.8613693707 27.811128393 # HT
- 1385 324 30 -0.834 1.92380774355 6.73869225645 27.811128393 # OT
- 1386 324 1 0.417 2.68075807082 7.32457453307 27.811128393 # HT
- 1387 324 1 0.417 1.16685741629 7.32457453307 27.811128393 # HT
- 1388 325 30 -0.834 1.92380774355 4.27548709408 30.2743335554 # OT
- 1389 325 1 0.417 2.68075807082 4.8613693707 30.2743335554 # HT
- 1390 325 1 0.417 1.16685741629 4.8613693707 30.2743335554 # HT
- 1391 326 30 -0.834 4.38701290592 6.73869225645 30.2743335554 # OT
- 1392 326 1 0.417 5.14396323319 7.32457453307 30.2743335554 # HT
- 1393 326 1 0.417 3.63006257866 7.32457453307 30.2743335554 # HT
- 1394 327 30 -0.834 4.38701290592 4.27548709408 32.7375387178 # OT
- 1395 327 1 0.417 5.14396323319 4.8613693707 32.7375387178 # HT
- 1396 327 1 0.417 3.63006257866 4.8613693707 32.7375387178 # HT
- 1397 328 30 -0.834 1.92380774355 6.73869225645 32.7375387178 # OT
- 1398 328 1 0.417 2.68075807082 7.32457453307 32.7375387178 # HT
- 1399 328 1 0.417 1.16685741629 7.32457453307 32.7375387178 # HT
- 1400 329 30 -0.834 1.92380774355 9.20189741882 -4.21053871777 # OT
- 1401 329 1 0.417 2.68075807082 9.78777969543 -4.21053871777 # HT
- 1402 329 1 0.417 1.16685741629 9.78777969543 -4.21053871777 # HT
- 1403 330 30 -0.834 4.38701290592 11.6651025812 -4.21053871777 # OT
- 1404 330 1 0.417 5.14396323319 12.2509848578 -4.21053871777 # HT
- 1405 330 1 0.417 3.63006257866 12.2509848578 -4.21053871777 # HT
- 1406 331 30 -0.834 4.38701290592 9.20189741882 13.0318974188 # OT
- 1407 331 1 0.417 5.14396323319 9.78777969543 13.0318974188 # HT
- 1408 331 1 0.417 3.63006257866 9.78777969543 13.0318974188 # HT
- 1409 332 30 -0.834 4.38701290592 11.6651025812 15.4951025812 # OT
- 1410 332 1 0.417 5.14396323319 12.2509848578 15.4951025812 # HT
- 1411 332 1 0.417 3.63006257866 12.2509848578 15.4951025812 # HT
- 1412 333 30 -0.834 4.38701290592 9.20189741882 17.9583077436 # OT
- 1413 333 1 0.417 5.14396323319 9.78777969543 17.9583077436 # HT
- 1414 333 1 0.417 3.63006257866 9.78777969543 17.9583077436 # HT
- 1415 334 30 -0.834 1.92380774355 11.6651025812 17.9583077436 # OT
- 1416 334 1 0.417 2.68075807082 12.2509848578 17.9583077436 # HT
- 1417 334 1 0.417 1.16685741629 12.2509848578 17.9583077436 # HT
- 1418 335 30 -0.834 4.38701290592 11.6651025812 20.4215129059 # OT
- 1419 335 1 0.417 5.14396323319 12.2509848578 20.4215129059 # HT
- 1420 335 1 0.417 3.63006257866 12.2509848578 20.4215129059 # HT
- 1421 336 30 -0.834 4.38701290592 9.20189741882 22.8847180683 # OT
- 1422 336 1 0.417 5.14396323319 9.78777969543 22.8847180683 # HT
- 1423 336 1 0.417 3.63006257866 9.78777969543 22.8847180683 # HT
- 1424 337 30 -0.834 1.92380774355 11.6651025812 22.8847180683 # OT
- 1425 337 1 0.417 2.68075807082 12.2509848578 22.8847180683 # HT
- 1426 337 1 0.417 1.16685741629 12.2509848578 22.8847180683 # HT
- 1427 338 30 -0.834 4.38701290592 11.6651025812 25.3479232307 # OT
- 1428 338 1 0.417 5.14396323319 12.2509848578 25.3479232307 # HT
- 1429 338 1 0.417 3.63006257866 12.2509848578 25.3479232307 # HT
- 1430 339 30 -0.834 4.38701290592 9.20189741882 27.811128393 # OT
- 1431 339 1 0.417 5.14396323319 9.78777969543 27.811128393 # HT
- 1432 339 1 0.417 3.63006257866 9.78777969543 27.811128393 # HT
- 1433 340 30 -0.834 1.92380774355 9.20189741882 30.2743335554 # OT
- 1434 340 1 0.417 2.68075807082 9.78777969543 30.2743335554 # HT
- 1435 340 1 0.417 1.16685741629 9.78777969543 30.2743335554 # HT
- 1436 341 30 -0.834 4.38701290592 11.6651025812 30.2743335554 # OT
- 1437 341 1 0.417 5.14396323319 12.2509848578 30.2743335554 # HT
- 1438 341 1 0.417 3.63006257866 12.2509848578 30.2743335554 # HT
- 1439 342 30 -0.834 4.38701290592 9.20189741882 32.7375387178 # OT
- 1440 342 1 0.417 5.14396323319 9.78777969543 32.7375387178 # HT
- 1441 342 1 0.417 3.63006257866 9.78777969543 32.7375387178 # HT
- 1442 343 30 -0.834 1.92380774355 11.6651025812 32.7375387178 # OT
- 1443 343 1 0.417 2.68075807082 12.2509848578 32.7375387178 # HT
- 1444 343 1 0.417 1.16685741629 12.2509848578 32.7375387178 # HT
- 1445 344 38 1 4.38701290592 16.5915129059 -4.21053871777 # SOD
- 1446 345 30 -0.834 4.38701290592 14.1283077436 -1.7473335554 # OT
- 1447 345 1 0.417 5.14396323319 14.7141900202 -1.7473335554 # HT
- 1448 345 1 0.417 3.63006257866 14.7141900202 -1.7473335554 # HT
- 1449 346 30 -0.834 4.38701290592 16.5915129059 0.715871606972 # OT
- 1450 346 1 0.417 5.14396323319 17.1773951825 0.715871606972 # HT
- 1451 346 1 0.417 3.63006257866 17.1773951825 0.715871606972 # HT
- 1452 347 30 -0.834 1.92380774355 16.5915129059 3.17907676934 # OT
- 1453 347 1 0.417 2.68075807082 17.1773951825 3.17907676934 # HT
- 1454 347 1 0.417 1.16685741629 17.1773951825 3.17907676934 # HT
- 1455 348 30 -0.834 4.38701290592 16.5915129059 15.4951025812 # OT
- 1456 348 1 0.417 5.14396323319 17.1773951825 15.4951025812 # HT
- 1457 348 1 0.417 3.63006257866 17.1773951825 15.4951025812 # HT
- 1458 349 30 -0.834 4.38701290592 14.1283077436 17.9583077436 # OT
- 1459 349 1 0.417 5.14396323319 14.7141900202 17.9583077436 # HT
- 1460 349 1 0.417 3.63006257866 14.7141900202 17.9583077436 # HT
- 1461 350 30 -0.834 1.92380774355 16.5915129059 17.9583077436 # OT
- 1462 350 1 0.417 2.68075807082 17.1773951825 17.9583077436 # HT
- 1463 350 1 0.417 1.16685741629 17.1773951825 17.9583077436 # HT
- 1464 351 30 -0.834 1.92380774355 14.1283077436 20.4215129059 # OT
- 1465 351 1 0.417 2.68075807082 14.7141900202 20.4215129059 # HT
- 1466 351 1 0.417 1.16685741629 14.7141900202 20.4215129059 # HT
- 1467 352 30 -0.834 4.38701290592 16.5915129059 20.4215129059 # OT
- 1468 352 1 0.417 5.14396323319 17.1773951825 20.4215129059 # HT
- 1469 352 1 0.417 3.63006257866 17.1773951825 20.4215129059 # HT
- 1470 353 30 -0.834 4.38701290592 14.1283077436 22.8847180683 # OT
- 1471 353 1 0.417 5.14396323319 14.7141900202 22.8847180683 # HT
- 1472 353 1 0.417 3.63006257866 14.7141900202 22.8847180683 # HT
- 1473 354 30 -0.834 1.92380774355 16.5915129059 22.8847180683 # OT
- 1474 354 1 0.417 2.68075807082 17.1773951825 22.8847180683 # HT
- 1475 354 1 0.417 1.16685741629 17.1773951825 22.8847180683 # HT
- 1476 355 30 -0.834 4.38701290592 16.5915129059 25.3479232307 # OT
- 1477 355 1 0.417 5.14396323319 17.1773951825 25.3479232307 # HT
- 1478 355 1 0.417 3.63006257866 17.1773951825 25.3479232307 # HT
- 1479 356 30 -0.834 4.38701290592 14.1283077436 27.811128393 # OT
- 1480 356 1 0.417 5.14396323319 14.7141900202 27.811128393 # HT
- 1481 356 1 0.417 3.63006257866 14.7141900202 27.811128393 # HT
- 1482 357 30 -0.834 1.92380774355 16.5915129059 27.811128393 # OT
- 1483 357 1 0.417 2.68075807082 17.1773951825 27.811128393 # HT
- 1484 357 1 0.417 1.16685741629 17.1773951825 27.811128393 # HT
- 1485 358 30 -0.834 1.92380774355 14.1283077436 30.2743335554 # OT
- 1486 358 1 0.417 2.68075807082 14.7141900202 30.2743335554 # HT
- 1487 358 1 0.417 1.16685741629 14.7141900202 30.2743335554 # HT
- 1488 359 30 -0.834 4.38701290592 16.5915129059 30.2743335554 # OT
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1589 394 1 0.417 8.5564729034 2.39816420833 5.64228193171 # HT
@@ -1751,79 +1751,79 @@ Atoms # full
1647 414 30 -0.834 9.31342323066 1.81228193171 30.2743335554 # OT
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1725 440 1 0.417 6.09326774103 7.32457453307 32.7375387178 # HT
@@ -1989,62 +1989,62 @@ Atoms # full
1885 494 30 -0.834 9.31342323066 21.5179232307 -4.21053871777 # OT
1886 494 1 0.417 10.0703735579 22.1038055073 -4.21053871777 # HT
1887 494 1 0.417 8.5564729034 22.1038055073 -4.21053871777 # HT
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- 1922 507 30 -0.834 6.85021806829 21.5179232307 13.0318974188 # OT
- 1923 507 1 0.417 7.60716839555 22.1038055073 13.0318974188 # HT
- 1924 507 1 0.417 6.09326774103 22.1038055073 13.0318974188 # HT
- 1925 508 30 -0.834 6.85021806829 19.0547180683 15.4951025812 # OT
- 1926 508 1 0.417 7.60716839555 19.6406003449 15.4951025812 # HT
- 1927 508 1 0.417 6.09326774103 19.6406003449 15.4951025812 # HT
- 1928 509 30 -0.834 9.31342323066 21.5179232307 15.4951025812 # OT
- 1929 509 1 0.417 10.0703735579 22.1038055073 15.4951025812 # HT
- 1930 509 1 0.417 8.5564729034 22.1038055073 15.4951025812 # HT
- 1931 510 30 -0.834 9.31342323066 19.0547180683 17.9583077436 # OT
- 1932 510 1 0.417 10.0703735579 19.6406003449 17.9583077436 # HT
- 1933 510 1 0.417 8.5564729034 19.6406003449 17.9583077436 # HT
- 1934 511 30 -0.834 6.85021806829 21.5179232307 17.9583077436 # OT
- 1935 511 1 0.417 7.60716839555 22.1038055073 17.9583077436 # HT
- 1936 511 1 0.417 6.09326774103 22.1038055073 17.9583077436 # HT
- 1937 512 30 -0.834 6.85021806829 19.0547180683 20.4215129059 # OT
- 1938 512 1 0.417 7.60716839555 19.6406003449 20.4215129059 # HT
- 1939 512 1 0.417 6.09326774103 19.6406003449 20.4215129059 # HT
- 1940 513 30 -0.834 9.31342323066 21.5179232307 20.4215129059 # OT
- 1941 513 1 0.417 10.0703735579 22.1038055073 20.4215129059 # HT
- 1942 513 1 0.417 8.5564729034 22.1038055073 20.4215129059 # HT
- 1943 514 38 1 9.31342323066 19.0547180683 22.8847180683 # SOD
+ 1888 495 38 1 9.31342323066 19.0547180683 -1.7473335554 # SOD
+ 1889 496 30 -0.834 6.85021806829 21.5179232307 -1.7473335554 # OT
+ 1890 496 1 0.417 7.60716839555 22.1038055073 -1.7473335554 # HT
+ 1891 496 1 0.417 6.09326774103 22.1038055073 -1.7473335554 # HT
+ 1892 497 30 -0.834 6.85021806829 19.0547180683 0.715871606972 # OT
+ 1893 497 1 0.417 7.60716839555 19.6406003449 0.715871606972 # HT
+ 1894 497 1 0.417 6.09326774103 19.6406003449 0.715871606972 # HT
+ 1895 498 38 1 9.31342323066 21.5179232307 0.715871606972 # SOD
+ 1896 499 30 -0.834 9.31342323066 19.0547180683 3.17907676934 # OT
+ 1897 499 1 0.417 10.0703735579 19.6406003449 3.17907676934 # HT
+ 1898 499 1 0.417 8.5564729034 19.6406003449 3.17907676934 # HT
+ 1899 500 30 -0.834 6.85021806829 21.5179232307 3.17907676934 # OT
+ 1900 500 1 0.417 7.60716839555 22.1038055073 3.17907676934 # HT
+ 1901 500 1 0.417 6.09326774103 22.1038055073 3.17907676934 # HT
+ 1902 501 30 -0.834 9.31342323066 21.5179232307 5.64228193171 # OT
+ 1903 501 1 0.417 10.0703735579 22.1038055073 5.64228193171 # HT
+ 1904 501 1 0.417 8.5564729034 22.1038055073 5.64228193171 # HT
+ 1905 502 30 -0.834 9.31342323066 19.0547180683 8.10548709408 # OT
+ 1906 502 1 0.417 10.0703735579 19.6406003449 8.10548709408 # HT
+ 1907 502 1 0.417 8.5564729034 19.6406003449 8.10548709408 # HT
+ 1908 503 30 -0.834 6.85021806829 21.5179232307 8.10548709408 # OT
+ 1909 503 1 0.417 7.60716839555 22.1038055073 8.10548709408 # HT
+ 1910 503 1 0.417 6.09326774103 22.1038055073 8.10548709408 # HT
+ 1911 504 30 -0.834 6.85021806829 19.0547180683 10.5686922564 # OT
+ 1912 504 1 0.417 7.60716839555 19.6406003449 10.5686922564 # HT
+ 1913 504 1 0.417 6.09326774103 19.6406003449 10.5686922564 # HT
+ 1914 505 30 -0.834 9.31342323066 21.5179232307 10.5686922564 # OT
+ 1915 505 1 0.417 10.0703735579 22.1038055073 10.5686922564 # HT
+ 1916 505 1 0.417 8.5564729034 22.1038055073 10.5686922564 # HT
+ 1917 506 30 -0.834 9.31342323066 19.0547180683 13.0318974188 # OT
+ 1918 506 1 0.417 10.0703735579 19.6406003449 13.0318974188 # HT
+ 1919 506 1 0.417 8.5564729034 19.6406003449 13.0318974188 # HT
+ 1920 507 30 -0.834 6.85021806829 21.5179232307 13.0318974188 # OT
+ 1921 507 1 0.417 7.60716839555 22.1038055073 13.0318974188 # HT
+ 1922 507 1 0.417 6.09326774103 22.1038055073 13.0318974188 # HT
+ 1923 508 30 -0.834 6.85021806829 19.0547180683 15.4951025812 # OT
+ 1924 508 1 0.417 7.60716839555 19.6406003449 15.4951025812 # HT
+ 1925 508 1 0.417 6.09326774103 19.6406003449 15.4951025812 # HT
+ 1926 509 30 -0.834 9.31342323066 21.5179232307 15.4951025812 # OT
+ 1927 509 1 0.417 10.0703735579 22.1038055073 15.4951025812 # HT
+ 1928 509 1 0.417 8.5564729034 22.1038055073 15.4951025812 # HT
+ 1929 510 30 -0.834 9.31342323066 19.0547180683 17.9583077436 # OT
+ 1930 510 1 0.417 10.0703735579 19.6406003449 17.9583077436 # HT
+ 1931 510 1 0.417 8.5564729034 19.6406003449 17.9583077436 # HT
+ 1932 511 30 -0.834 6.85021806829 21.5179232307 17.9583077436 # OT
+ 1933 511 1 0.417 7.60716839555 22.1038055073 17.9583077436 # HT
+ 1934 511 1 0.417 6.09326774103 22.1038055073 17.9583077436 # HT
+ 1935 512 30 -0.834 6.85021806829 19.0547180683 20.4215129059 # OT
+ 1936 512 1 0.417 7.60716839555 19.6406003449 20.4215129059 # HT
+ 1937 512 1 0.417 6.09326774103 19.6406003449 20.4215129059 # HT
+ 1938 513 30 -0.834 9.31342323066 21.5179232307 20.4215129059 # OT
+ 1939 513 1 0.417 10.0703735579 22.1038055073 20.4215129059 # HT
+ 1940 513 1 0.417 8.5564729034 22.1038055073 20.4215129059 # HT
+ 1941 514 30 -0.834 9.31342323066 19.0547180683 22.8847180683 # OT
+ 1942 514 1 0.417 10.0703735579 19.6406003449 22.8847180683 # HT
+ 1943 514 1 0.417 8.5564729034 19.6406003449 22.8847180683 # HT
1944 515 30 -0.834 6.85021806829 21.5179232307 22.8847180683 # OT
1945 515 1 0.417 7.60716839555 22.1038055073 22.8847180683 # HT
1946 515 1 0.417 6.09326774103 22.1038055073 22.8847180683 # HT
@@ -2057,13 +2057,13 @@ Atoms # full
1953 518 30 -0.834 9.31342323066 19.0547180683 27.811128393 # OT
1954 518 1 0.417 10.0703735579 19.6406003449 27.811128393 # HT
1955 518 1 0.417 8.5564729034 19.6406003449 27.811128393 # HT
- 1956 519 38 1 6.85021806829 21.5179232307 27.811128393 # SOD
- 1957 520 30 -0.834 6.85021806829 19.0547180683 30.2743335554 # OT
- 1958 520 1 0.417 7.60716839555 19.6406003449 30.2743335554 # HT
- 1959 520 1 0.417 6.09326774103 19.6406003449 30.2743335554 # HT
- 1960 521 30 -0.834 9.31342323066 21.5179232307 30.2743335554 # OT
- 1961 521 1 0.417 10.0703735579 22.1038055073 30.2743335554 # HT
- 1962 521 1 0.417 8.5564729034 22.1038055073 30.2743335554 # HT
+ 1956 519 30 -0.834 6.85021806829 21.5179232307 27.811128393 # OT
+ 1957 519 1 0.417 7.60716839555 22.1038055073 27.811128393 # HT
+ 1958 519 1 0.417 6.09326774103 22.1038055073 27.811128393 # HT
+ 1959 520 30 -0.834 6.85021806829 19.0547180683 30.2743335554 # OT
+ 1960 520 1 0.417 7.60716839555 19.6406003449 30.2743335554 # HT
+ 1961 520 1 0.417 6.09326774103 19.6406003449 30.2743335554 # HT
+ 1962 521 38 1 9.31342323066 21.5179232307 30.2743335554 # SOD
1963 522 30 -0.834 9.31342323066 19.0547180683 32.7375387178 # OT
1964 522 1 0.417 10.0703735579 19.6406003449 32.7375387178 # HT
1965 522 1 0.417 8.5564729034 19.6406003449 32.7375387178 # HT
@@ -2743,74 +2743,74 @@ Bonds
606 57 585 587 # HT OT
607 57 588 589 # HT OT
608 57 588 590 # HT OT
- 609 57 592 593 # HT OT
- 610 57 592 594 # HT OT
- 611 57 595 596 # HT OT
- 612 57 595 597 # HT OT
- 613 57 598 599 # HT OT
- 614 57 598 600 # HT OT
- 615 57 601 602 # HT OT
- 616 57 601 603 # HT OT
- 617 57 604 605 # HT OT
- 618 57 604 606 # HT OT
- 619 57 607 608 # HT OT
- 620 57 607 609 # HT OT
- 621 57 610 611 # HT OT
- 622 57 610 612 # HT OT
- 623 57 613 614 # HT OT
- 624 57 613 615 # HT OT
- 625 57 616 617 # HT OT
- 626 57 616 618 # HT OT
- 627 57 619 620 # HT OT
- 628 57 619 621 # HT OT
- 629 57 622 623 # HT OT
- 630 57 622 624 # HT OT
- 631 57 625 626 # HT OT
- 632 57 625 627 # HT OT
- 633 57 628 629 # HT OT
- 634 57 628 630 # HT OT
- 635 57 631 632 # HT OT
- 636 57 631 633 # HT OT
- 637 57 634 635 # HT OT
- 638 57 634 636 # HT OT
- 639 57 637 638 # HT OT
- 640 57 637 639 # HT OT
- 641 57 640 641 # HT OT
- 642 57 640 642 # HT OT
- 643 57 643 644 # HT OT
- 644 57 643 645 # HT OT
- 645 57 646 647 # HT OT
- 646 57 646 648 # HT OT
- 647 57 649 650 # HT OT
- 648 57 649 651 # HT OT
- 649 57 652 653 # HT OT
- 650 57 652 654 # HT OT
- 651 57 655 656 # HT OT
- 652 57 655 657 # HT OT
- 653 57 658 659 # HT OT
- 654 57 658 660 # HT OT
- 655 57 661 662 # HT OT
- 656 57 661 663 # HT OT
- 657 57 664 665 # HT OT
- 658 57 664 666 # HT OT
- 659 57 667 668 # HT OT
- 660 57 667 669 # HT OT
- 661 57 670 671 # HT OT
- 662 57 670 672 # HT OT
- 663 57 673 674 # HT OT
- 664 57 673 675 # HT OT
- 665 57 676 677 # HT OT
- 666 57 676 678 # HT OT
- 667 57 679 680 # HT OT
- 668 57 679 681 # HT OT
- 669 57 682 683 # HT OT
- 670 57 682 684 # HT OT
- 671 57 685 686 # HT OT
- 672 57 685 687 # HT OT
- 673 57 688 689 # HT OT
- 674 57 688 690 # HT OT
- 675 57 691 692 # HT OT
- 676 57 691 693 # HT OT
+ 609 57 591 592 # HT OT
+ 610 57 591 593 # HT OT
+ 611 57 594 595 # HT OT
+ 612 57 594 596 # HT OT
+ 613 57 597 598 # HT OT
+ 614 57 597 599 # HT OT
+ 615 57 600 601 # HT OT
+ 616 57 600 602 # HT OT
+ 617 57 603 604 # HT OT
+ 618 57 603 605 # HT OT
+ 619 57 606 607 # HT OT
+ 620 57 606 608 # HT OT
+ 621 57 609 610 # HT OT
+ 622 57 609 611 # HT OT
+ 623 57 612 613 # HT OT
+ 624 57 612 614 # HT OT
+ 625 57 615 616 # HT OT
+ 626 57 615 617 # HT OT
+ 627 57 618 619 # HT OT
+ 628 57 618 620 # HT OT
+ 629 57 621 622 # HT OT
+ 630 57 621 623 # HT OT
+ 631 57 624 625 # HT OT
+ 632 57 624 626 # HT OT
+ 633 57 627 628 # HT OT
+ 634 57 627 629 # HT OT
+ 635 57 630 631 # HT OT
+ 636 57 630 632 # HT OT
+ 637 57 633 634 # HT OT
+ 638 57 633 635 # HT OT
+ 639 57 636 637 # HT OT
+ 640 57 636 638 # HT OT
+ 641 57 639 640 # HT OT
+ 642 57 639 641 # HT OT
+ 643 57 642 643 # HT OT
+ 644 57 642 644 # HT OT
+ 645 57 645 646 # HT OT
+ 646 57 645 647 # HT OT
+ 647 57 648 649 # HT OT
+ 648 57 648 650 # HT OT
+ 649 57 651 652 # HT OT
+ 650 57 651 653 # HT OT
+ 651 57 654 655 # HT OT
+ 652 57 654 656 # HT OT
+ 653 57 657 658 # HT OT
+ 654 57 657 659 # HT OT
+ 655 57 660 661 # HT OT
+ 656 57 660 662 # HT OT
+ 657 57 663 664 # HT OT
+ 658 57 663 665 # HT OT
+ 659 57 666 667 # HT OT
+ 660 57 666 668 # HT OT
+ 661 57 669 670 # HT OT
+ 662 57 669 671 # HT OT
+ 663 57 672 673 # HT OT
+ 664 57 672 674 # HT OT
+ 665 57 675 676 # HT OT
+ 666 57 675 677 # HT OT
+ 667 57 678 679 # HT OT
+ 668 57 678 680 # HT OT
+ 669 57 681 682 # HT OT
+ 670 57 681 683 # HT OT
+ 671 57 684 685 # HT OT
+ 672 57 684 686 # HT OT
+ 673 57 687 688 # HT OT
+ 674 57 687 689 # HT OT
+ 675 57 690 691 # HT OT
+ 676 57 690 692 # HT OT
677 57 694 695 # HT OT
678 57 694 696 # HT OT
679 57 697 698 # HT OT
@@ -2891,28 +2891,28 @@ Bonds
754 57 808 810 # HT OT
755 57 811 812 # HT OT
756 57 811 813 # HT OT
- 757 57 814 815 # HT OT
- 758 57 814 816 # HT OT
- 759 57 817 818 # HT OT
- 760 57 817 819 # HT OT
- 761 57 820 821 # HT OT
- 762 57 820 822 # HT OT
- 763 57 823 824 # HT OT
- 764 57 823 825 # HT OT
- 765 57 826 827 # HT OT
- 766 57 826 828 # HT OT
- 767 57 829 830 # HT OT
- 768 57 829 831 # HT OT
- 769 57 832 833 # HT OT
- 770 57 832 834 # HT OT
- 771 57 835 836 # HT OT
- 772 57 835 837 # HT OT
- 773 57 838 839 # HT OT
- 774 57 838 840 # HT OT
- 775 57 841 842 # HT OT
- 776 57 841 843 # HT OT
- 777 57 844 845 # HT OT
- 778 57 844 846 # HT OT
+ 757 57 815 816 # HT OT
+ 758 57 815 817 # HT OT
+ 759 57 818 819 # HT OT
+ 760 57 818 820 # HT OT
+ 761 57 821 822 # HT OT
+ 762 57 821 823 # HT OT
+ 763 57 824 825 # HT OT
+ 764 57 824 826 # HT OT
+ 765 57 827 828 # HT OT
+ 766 57 827 829 # HT OT
+ 767 57 830 831 # HT OT
+ 768 57 830 832 # HT OT
+ 769 57 833 834 # HT OT
+ 770 57 833 835 # HT OT
+ 771 57 836 837 # HT OT
+ 772 57 836 838 # HT OT
+ 773 57 839 840 # HT OT
+ 774 57 839 841 # HT OT
+ 775 57 842 843 # HT OT
+ 776 57 842 844 # HT OT
+ 777 57 845 846 # HT OT
+ 778 57 845 847 # HT OT
779 57 848 849 # HT OT
780 57 848 850 # HT OT
781 57 851 852 # HT OT
@@ -2921,8 +2921,8 @@ Bonds
784 57 854 856 # HT OT
785 57 857 858 # HT OT
786 57 857 859 # HT OT
- 787 57 861 862 # HT OT
- 788 57 861 863 # HT OT
+ 787 57 860 861 # HT OT
+ 788 57 860 862 # HT OT
789 57 864 865 # HT OT
790 57 864 866 # HT OT
791 57 867 868 # HT OT
@@ -2949,64 +2949,64 @@ Bonds
812 57 897 899 # HT OT
813 57 900 901 # HT OT
814 57 900 902 # HT OT
- 815 57 904 905 # HT OT
- 816 57 904 906 # HT OT
- 817 57 907 908 # HT OT
- 818 57 907 909 # HT OT
- 819 57 910 911 # HT OT
- 820 57 910 912 # HT OT
- 821 57 913 914 # HT OT
- 822 57 913 915 # HT OT
- 823 57 916 917 # HT OT
- 824 57 916 918 # HT OT
- 825 57 919 920 # HT OT
- 826 57 919 921 # HT OT
- 827 57 922 923 # HT OT
- 828 57 922 924 # HT OT
- 829 57 925 926 # HT OT
- 830 57 925 927 # HT OT
- 831 57 928 929 # HT OT
- 832 57 928 930 # HT OT
- 833 57 931 932 # HT OT
- 834 57 931 933 # HT OT
- 835 57 934 935 # HT OT
- 836 57 934 936 # HT OT
- 837 57 937 938 # HT OT
- 838 57 937 939 # HT OT
- 839 57 940 941 # HT OT
- 840 57 940 942 # HT OT
- 841 57 943 944 # HT OT
- 842 57 943 945 # HT OT
- 843 57 946 947 # HT OT
- 844 57 946 948 # HT OT
- 845 57 949 950 # HT OT
- 846 57 949 951 # HT OT
- 847 57 952 953 # HT OT
- 848 57 952 954 # HT OT
- 849 57 955 956 # HT OT
- 850 57 955 957 # HT OT
- 851 57 959 960 # HT OT
- 852 57 959 961 # HT OT
- 853 57 962 963 # HT OT
- 854 57 962 964 # HT OT
- 855 57 965 966 # HT OT
- 856 57 965 967 # HT OT
- 857 57 968 969 # HT OT
- 858 57 968 970 # HT OT
- 859 57 971 972 # HT OT
- 860 57 971 973 # HT OT
- 861 57 974 975 # HT OT
- 862 57 974 976 # HT OT
- 863 57 977 978 # HT OT
- 864 57 977 979 # HT OT
- 865 57 980 981 # HT OT
- 866 57 980 982 # HT OT
- 867 57 983 984 # HT OT
- 868 57 983 985 # HT OT
- 869 57 986 987 # HT OT
- 870 57 986 988 # HT OT
- 871 57 989 990 # HT OT
- 872 57 989 991 # HT OT
+ 815 57 903 904 # HT OT
+ 816 57 903 905 # HT OT
+ 817 57 906 907 # HT OT
+ 818 57 906 908 # HT OT
+ 819 57 909 910 # HT OT
+ 820 57 909 911 # HT OT
+ 821 57 912 913 # HT OT
+ 822 57 912 914 # HT OT
+ 823 57 915 916 # HT OT
+ 824 57 915 917 # HT OT
+ 825 57 918 919 # HT OT
+ 826 57 918 920 # HT OT
+ 827 57 921 922 # HT OT
+ 828 57 921 923 # HT OT
+ 829 57 924 925 # HT OT
+ 830 57 924 926 # HT OT
+ 831 57 927 928 # HT OT
+ 832 57 927 929 # HT OT
+ 833 57 930 931 # HT OT
+ 834 57 930 932 # HT OT
+ 835 57 933 934 # HT OT
+ 836 57 933 935 # HT OT
+ 837 57 936 937 # HT OT
+ 838 57 936 938 # HT OT
+ 839 57 939 940 # HT OT
+ 840 57 939 941 # HT OT
+ 841 57 942 943 # HT OT
+ 842 57 942 944 # HT OT
+ 843 57 945 946 # HT OT
+ 844 57 945 947 # HT OT
+ 845 57 948 949 # HT OT
+ 846 57 948 950 # HT OT
+ 847 57 951 952 # HT OT
+ 848 57 951 953 # HT OT
+ 849 57 954 955 # HT OT
+ 850 57 954 956 # HT OT
+ 851 57 957 958 # HT OT
+ 852 57 957 959 # HT OT
+ 853 57 960 961 # HT OT
+ 854 57 960 962 # HT OT
+ 855 57 963 964 # HT OT
+ 856 57 963 965 # HT OT
+ 857 57 966 967 # HT OT
+ 858 57 966 968 # HT OT
+ 859 57 969 970 # HT OT
+ 860 57 969 971 # HT OT
+ 861 57 972 973 # HT OT
+ 862 57 972 974 # HT OT
+ 863 57 975 976 # HT OT
+ 864 57 975 977 # HT OT
+ 865 57 978 979 # HT OT
+ 866 57 978 980 # HT OT
+ 867 57 981 982 # HT OT
+ 868 57 981 983 # HT OT
+ 869 57 985 986 # HT OT
+ 870 57 985 987 # HT OT
+ 871 57 988 989 # HT OT
+ 872 57 988 990 # HT OT
873 57 992 993 # HT OT
874 57 992 994 # HT OT
875 57 995 996 # HT OT
@@ -3037,44 +3037,44 @@ Bonds
900 57 1031 1033 # HT OT
901 57 1034 1035 # HT OT
902 57 1034 1036 # HT OT
- 903 57 1038 1039 # HT OT
- 904 57 1038 1040 # HT OT
- 905 57 1041 1042 # HT OT
- 906 57 1041 1043 # HT OT
- 907 57 1044 1045 # HT OT
- 908 57 1044 1046 # HT OT
- 909 57 1047 1048 # HT OT
- 910 57 1047 1049 # HT OT
- 911 57 1050 1051 # HT OT
- 912 57 1050 1052 # HT OT
- 913 57 1053 1054 # HT OT
- 914 57 1053 1055 # HT OT
- 915 57 1056 1057 # HT OT
- 916 57 1056 1058 # HT OT
- 917 57 1059 1060 # HT OT
- 918 57 1059 1061 # HT OT
- 919 57 1062 1063 # HT OT
- 920 57 1062 1064 # HT OT
- 921 57 1065 1066 # HT OT
- 922 57 1065 1067 # HT OT
- 923 57 1068 1069 # HT OT
- 924 57 1068 1070 # HT OT
- 925 57 1071 1072 # HT OT
- 926 57 1071 1073 # HT OT
- 927 57 1074 1075 # HT OT
- 928 57 1074 1076 # HT OT
- 929 57 1077 1078 # HT OT
- 930 57 1077 1079 # HT OT
- 931 57 1080 1081 # HT OT
- 932 57 1080 1082 # HT OT
- 933 57 1083 1084 # HT OT
- 934 57 1083 1085 # HT OT
- 935 57 1086 1087 # HT OT
- 936 57 1086 1088 # HT OT
- 937 57 1089 1090 # HT OT
- 938 57 1089 1091 # HT OT
- 939 57 1092 1093 # HT OT
- 940 57 1092 1094 # HT OT
+ 903 57 1037 1038 # HT OT
+ 904 57 1037 1039 # HT OT
+ 905 57 1040 1041 # HT OT
+ 906 57 1040 1042 # HT OT
+ 907 57 1043 1044 # HT OT
+ 908 57 1043 1045 # HT OT
+ 909 57 1046 1047 # HT OT
+ 910 57 1046 1048 # HT OT
+ 911 57 1049 1050 # HT OT
+ 912 57 1049 1051 # HT OT
+ 913 57 1052 1053 # HT OT
+ 914 57 1052 1054 # HT OT
+ 915 57 1055 1056 # HT OT
+ 916 57 1055 1057 # HT OT
+ 917 57 1058 1059 # HT OT
+ 918 57 1058 1060 # HT OT
+ 919 57 1061 1062 # HT OT
+ 920 57 1061 1063 # HT OT
+ 921 57 1064 1065 # HT OT
+ 922 57 1064 1066 # HT OT
+ 923 57 1067 1068 # HT OT
+ 924 57 1067 1069 # HT OT
+ 925 57 1070 1071 # HT OT
+ 926 57 1070 1072 # HT OT
+ 927 57 1073 1074 # HT OT
+ 928 57 1073 1075 # HT OT
+ 929 57 1076 1077 # HT OT
+ 930 57 1076 1078 # HT OT
+ 931 57 1079 1080 # HT OT
+ 932 57 1079 1081 # HT OT
+ 933 57 1082 1083 # HT OT
+ 934 57 1082 1084 # HT OT
+ 935 57 1085 1086 # HT OT
+ 936 57 1085 1087 # HT OT
+ 937 57 1088 1089 # HT OT
+ 938 57 1088 1090 # HT OT
+ 939 57 1091 1092 # HT OT
+ 940 57 1091 1093 # HT OT
941 57 1095 1096 # HT OT
942 57 1095 1097 # HT OT
943 57 1098 1099 # HT OT
@@ -3095,310 +3095,310 @@ Bonds
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@@ -3441,54 +3441,54 @@ Bonds
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- 1335 57 1693 1694 # HT OT
- 1336 57 1693 1695 # HT OT
- 1337 57 1696 1697 # HT OT
- 1338 57 1696 1698 # HT OT
- 1339 57 1699 1700 # HT OT
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- 1344 57 1705 1707 # HT OT
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+ 1354 57 1719 1721 # HT OT
1355 57 1723 1724 # HT OT
1356 57 1723 1725 # HT OT
1357 57 1726 1727 # HT OT
@@ -3599,42 +3599,42 @@ Bonds
1462 57 1882 1884 # HT OT
1463 57 1885 1886 # HT OT
1464 57 1885 1887 # HT OT
- 1465 57 1888 1889 # HT OT
- 1466 57 1888 1890 # HT OT
- 1467 57 1891 1892 # HT OT
- 1468 57 1891 1893 # HT OT
- 1469 57 1894 1895 # HT OT
- 1470 57 1894 1896 # HT OT
- 1471 57 1897 1898 # HT OT
- 1472 57 1897 1899 # HT OT
- 1473 57 1900 1901 # HT OT
- 1474 57 1900 1902 # HT OT
- 1475 57 1903 1904 # HT OT
- 1476 57 1903 1905 # HT OT
- 1477 57 1906 1907 # HT OT
- 1478 57 1906 1908 # HT OT
- 1479 57 1909 1910 # HT OT
- 1480 57 1909 1911 # HT OT
- 1481 57 1913 1914 # HT OT
- 1482 57 1913 1915 # HT OT
- 1483 57 1916 1917 # HT OT
- 1484 57 1916 1918 # HT OT
- 1485 57 1919 1920 # HT OT
- 1486 57 1919 1921 # HT OT
- 1487 57 1922 1923 # HT OT
- 1488 57 1922 1924 # HT OT
- 1489 57 1925 1926 # HT OT
- 1490 57 1925 1927 # HT OT
- 1491 57 1928 1929 # HT OT
- 1492 57 1928 1930 # HT OT
- 1493 57 1931 1932 # HT OT
- 1494 57 1931 1933 # HT OT
- 1495 57 1934 1935 # HT OT
- 1496 57 1934 1936 # HT OT
- 1497 57 1937 1938 # HT OT
- 1498 57 1937 1939 # HT OT
- 1499 57 1940 1941 # HT OT
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+ 1500 57 1941 1943 # HT OT
1501 57 1944 1945 # HT OT
1502 57 1944 1946 # HT OT
1503 57 1947 1948 # HT OT
@@ -3643,10 +3643,10 @@ Bonds
1506 57 1950 1952 # HT OT
1507 57 1953 1954 # HT OT
1508 57 1953 1955 # HT OT
- 1509 57 1957 1958 # HT OT
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1513 57 1963 1964 # HT OT
1514 57 1963 1965 # HT OT
1515 57 1966 1967 # HT OT
@@ -4810,40 +4810,40 @@ Angles
1035 93 583 582 584 # HT OT HT
1036 93 586 585 587 # HT OT HT
1037 93 589 588 590 # HT OT HT
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1072 93 695 694 696 # HT OT HT
1073 93 698 697 699 # HT OT HT
1074 93 701 700 702 # HT OT HT
@@ -4884,22 +4884,22 @@ Angles
1109 93 806 805 807 # HT OT HT
1110 93 809 808 810 # HT OT HT
1111 93 812 811 813 # HT OT HT
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1123 93 849 848 850 # HT OT HT
1124 93 852 851 853 # HT OT HT
1125 93 855 854 856 # HT OT HT
1126 93 858 857 859 # HT OT HT
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1128 93 865 864 866 # HT OT HT
1129 93 868 867 869 # HT OT HT
1130 93 871 870 872 # HT OT HT
@@ -4913,35 +4913,35 @@ Angles
1138 93 895 894 896 # HT OT HT
1139 93 898 897 899 # HT OT HT
1140 93 901 900 902 # HT OT HT
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1170 93 993 992 994 # HT OT HT
1171 93 996 995 997 # HT OT HT
1172 93 999 998 1000 # HT OT HT
@@ -4957,25 +4957,25 @@ Angles
1182 93 1029 1028 1030 # HT OT HT
1183 93 1032 1031 1033 # HT OT HT
1184 93 1035 1034 1036 # HT OT HT
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1204 93 1096 1095 1097 # HT OT HT
1205 93 1099 1098 1100 # HT OT HT
1206 93 1102 1101 1103 # HT OT HT
@@ -4986,158 +4986,158 @@ Angles
1211 93 1117 1116 1118 # HT OT HT
1212 93 1120 1119 1121 # HT OT HT
1213 93 1123 1122 1124 # HT OT HT
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+ 1219 93 1142 1141 1143 # HT OT HT
+ 1220 93 1145 1144 1146 # HT OT HT
+ 1221 93 1148 1147 1149 # HT OT HT
+ 1222 93 1151 1150 1152 # HT OT HT
+ 1223 93 1154 1153 1155 # HT OT HT
+ 1224 93 1157 1156 1158 # HT OT HT
+ 1225 93 1160 1159 1161 # HT OT HT
+ 1226 93 1163 1162 1164 # HT OT HT
+ 1227 93 1166 1165 1167 # HT OT HT
+ 1228 93 1169 1168 1170 # HT OT HT
+ 1229 93 1172 1171 1173 # HT OT HT
+ 1230 93 1175 1174 1176 # HT OT HT
+ 1231 93 1178 1177 1179 # HT OT HT
+ 1232 93 1181 1180 1182 # HT OT HT
+ 1233 93 1184 1183 1185 # HT OT HT
+ 1234 93 1187 1186 1188 # HT OT HT
+ 1235 93 1190 1189 1191 # HT OT HT
+ 1236 93 1193 1192 1194 # HT OT HT
+ 1237 93 1196 1195 1197 # HT OT HT
+ 1238 93 1199 1198 1200 # HT OT HT
+ 1239 93 1202 1201 1203 # HT OT HT
+ 1240 93 1206 1205 1207 # HT OT HT
+ 1241 93 1209 1208 1210 # HT OT HT
+ 1242 93 1212 1211 1213 # HT OT HT
+ 1243 93 1215 1214 1216 # HT OT HT
+ 1244 93 1219 1218 1220 # HT OT HT
+ 1245 93 1222 1221 1223 # HT OT HT
+ 1246 93 1225 1224 1226 # HT OT HT
+ 1247 93 1228 1227 1229 # HT OT HT
+ 1248 93 1231 1230 1232 # HT OT HT
+ 1249 93 1234 1233 1235 # HT OT HT
+ 1250 93 1237 1236 1238 # HT OT HT
+ 1251 93 1240 1239 1241 # HT OT HT
+ 1252 93 1243 1242 1244 # HT OT HT
+ 1253 93 1246 1245 1247 # HT OT HT
+ 1254 93 1249 1248 1250 # HT OT HT
+ 1255 93 1252 1251 1253 # HT OT HT
+ 1256 93 1255 1254 1256 # HT OT HT
+ 1257 93 1258 1257 1259 # HT OT HT
+ 1258 93 1261 1260 1262 # HT OT HT
+ 1259 93 1264 1263 1265 # HT OT HT
+ 1260 93 1267 1266 1268 # HT OT HT
+ 1261 93 1270 1269 1271 # HT OT HT
+ 1262 93 1273 1272 1274 # HT OT HT
+ 1263 93 1276 1275 1277 # HT OT HT
+ 1264 93 1279 1278 1280 # HT OT HT
+ 1265 93 1282 1281 1283 # HT OT HT
+ 1266 93 1285 1284 1286 # HT OT HT
+ 1267 93 1288 1287 1289 # HT OT HT
+ 1268 93 1291 1290 1292 # HT OT HT
+ 1269 93 1294 1293 1295 # HT OT HT
+ 1270 93 1297 1296 1298 # HT OT HT
+ 1271 93 1300 1299 1301 # HT OT HT
+ 1272 93 1303 1302 1304 # HT OT HT
+ 1273 93 1306 1305 1307 # HT OT HT
+ 1274 93 1309 1308 1310 # HT OT HT
+ 1275 93 1312 1311 1313 # HT OT HT
+ 1276 93 1315 1314 1316 # HT OT HT
+ 1277 93 1318 1317 1319 # HT OT HT
+ 1278 93 1321 1320 1322 # HT OT HT
+ 1279 93 1324 1323 1325 # HT OT HT
+ 1280 93 1327 1326 1328 # HT OT HT
+ 1281 93 1330 1329 1331 # HT OT HT
+ 1282 93 1333 1332 1334 # HT OT HT
+ 1283 93 1336 1335 1337 # HT OT HT
+ 1284 93 1339 1338 1340 # HT OT HT
+ 1285 93 1342 1341 1343 # HT OT HT
+ 1286 93 1345 1344 1346 # HT OT HT
+ 1287 93 1349 1348 1350 # HT OT HT
+ 1288 93 1352 1351 1353 # HT OT HT
+ 1289 93 1355 1354 1356 # HT OT HT
+ 1290 93 1358 1357 1359 # HT OT HT
+ 1291 93 1361 1360 1362 # HT OT HT
+ 1292 93 1364 1363 1365 # HT OT HT
+ 1293 93 1367 1366 1368 # HT OT HT
+ 1294 93 1370 1369 1371 # HT OT HT
+ 1295 93 1373 1372 1374 # HT OT HT
+ 1296 93 1376 1375 1377 # HT OT HT
+ 1297 93 1379 1378 1380 # HT OT HT
+ 1298 93 1382 1381 1383 # HT OT HT
+ 1299 93 1385 1384 1386 # HT OT HT
+ 1300 93 1388 1387 1389 # HT OT HT
+ 1301 93 1391 1390 1392 # HT OT HT
+ 1302 93 1394 1393 1395 # HT OT HT
+ 1303 93 1397 1396 1398 # HT OT HT
+ 1304 93 1400 1399 1401 # HT OT HT
+ 1305 93 1403 1402 1404 # HT OT HT
+ 1306 93 1406 1405 1407 # HT OT HT
+ 1307 93 1409 1408 1410 # HT OT HT
+ 1308 93 1412 1411 1413 # HT OT HT
+ 1309 93 1415 1414 1416 # HT OT HT
+ 1310 93 1418 1417 1419 # HT OT HT
+ 1311 93 1421 1420 1422 # HT OT HT
+ 1312 93 1424 1423 1425 # HT OT HT
+ 1313 93 1427 1426 1428 # HT OT HT
+ 1314 93 1430 1429 1431 # HT OT HT
+ 1315 93 1433 1432 1434 # HT OT HT
+ 1316 93 1436 1435 1437 # HT OT HT
+ 1317 93 1440 1439 1441 # HT OT HT
+ 1318 93 1443 1442 1444 # HT OT HT
+ 1319 93 1446 1445 1447 # HT OT HT
+ 1320 93 1450 1449 1451 # HT OT HT
+ 1321 93 1453 1452 1454 # HT OT HT
+ 1322 93 1456 1455 1457 # HT OT HT
+ 1323 93 1459 1458 1460 # HT OT HT
+ 1324 93 1462 1461 1463 # HT OT HT
+ 1325 93 1465 1464 1466 # HT OT HT
+ 1326 93 1468 1467 1469 # HT OT HT
+ 1327 93 1471 1470 1472 # HT OT HT
+ 1328 93 1474 1473 1475 # HT OT HT
+ 1329 93 1477 1476 1478 # HT OT HT
+ 1330 93 1480 1479 1481 # HT OT HT
+ 1331 93 1483 1482 1484 # HT OT HT
+ 1332 93 1486 1485 1487 # HT OT HT
+ 1333 93 1489 1488 1490 # HT OT HT
+ 1334 93 1492 1491 1493 # HT OT HT
+ 1335 93 1495 1494 1496 # HT OT HT
+ 1336 93 1498 1497 1499 # HT OT HT
+ 1337 93 1501 1500 1502 # HT OT HT
+ 1338 93 1504 1503 1505 # HT OT HT
+ 1339 93 1507 1506 1508 # HT OT HT
+ 1340 93 1510 1509 1511 # HT OT HT
+ 1341 93 1513 1512 1514 # HT OT HT
+ 1342 93 1516 1515 1517 # HT OT HT
+ 1343 93 1519 1518 1520 # HT OT HT
+ 1344 93 1522 1521 1523 # HT OT HT
+ 1345 93 1525 1524 1526 # HT OT HT
+ 1346 93 1528 1527 1529 # HT OT HT
+ 1347 93 1531 1530 1532 # HT OT HT
+ 1348 93 1534 1533 1535 # HT OT HT
+ 1349 93 1537 1536 1538 # HT OT HT
+ 1350 93 1540 1539 1541 # HT OT HT
+ 1351 93 1543 1542 1544 # HT OT HT
+ 1352 93 1546 1545 1547 # HT OT HT
+ 1353 93 1549 1548 1550 # HT OT HT
+ 1354 93 1552 1551 1553 # HT OT HT
+ 1355 93 1555 1554 1556 # HT OT HT
+ 1356 93 1558 1557 1559 # HT OT HT
+ 1357 93 1561 1560 1562 # HT OT HT
+ 1358 93 1564 1563 1565 # HT OT HT
+ 1359 93 1567 1566 1568 # HT OT HT
+ 1360 93 1570 1569 1571 # HT OT HT
+ 1361 93 1573 1572 1574 # HT OT HT
+ 1362 93 1576 1575 1577 # HT OT HT
+ 1363 93 1579 1578 1580 # HT OT HT
+ 1364 93 1582 1581 1583 # HT OT HT
+ 1365 93 1585 1584 1586 # HT OT HT
1366 93 1588 1587 1589 # HT OT HT
1367 93 1591 1590 1592 # HT OT HT
1368 93 1594 1593 1595 # HT OT HT
@@ -5159,30 +5159,30 @@ Angles
1384 93 1642 1641 1643 # HT OT HT
1385 93 1645 1644 1646 # HT OT HT
1386 93 1648 1647 1649 # HT OT HT
- 1387 93 1652 1651 1653 # HT OT HT
- 1388 93 1655 1654 1656 # HT OT HT
- 1389 93 1658 1657 1659 # HT OT HT
- 1390 93 1661 1660 1662 # HT OT HT
- 1391 93 1664 1663 1665 # HT OT HT
- 1392 93 1667 1666 1668 # HT OT HT
- 1393 93 1670 1669 1671 # HT OT HT
- 1394 93 1673 1672 1674 # HT OT HT
- 1395 93 1676 1675 1677 # HT OT HT
- 1396 93 1679 1678 1680 # HT OT HT
- 1397 93 1682 1681 1683 # HT OT HT
- 1398 93 1685 1684 1686 # HT OT HT
- 1399 93 1688 1687 1689 # HT OT HT
- 1400 93 1691 1690 1692 # HT OT HT
- 1401 93 1694 1693 1695 # HT OT HT
- 1402 93 1697 1696 1698 # HT OT HT
- 1403 93 1700 1699 1701 # HT OT HT
- 1404 93 1703 1702 1704 # HT OT HT
- 1405 93 1706 1705 1707 # HT OT HT
- 1406 93 1709 1708 1710 # HT OT HT
- 1407 93 1712 1711 1713 # HT OT HT
- 1408 93 1715 1714 1716 # HT OT HT
- 1409 93 1718 1717 1719 # HT OT HT
- 1410 93 1721 1720 1722 # HT OT HT
+ 1387 93 1651 1650 1652 # HT OT HT
+ 1388 93 1654 1653 1655 # HT OT HT
+ 1389 93 1657 1656 1658 # HT OT HT
+ 1390 93 1660 1659 1661 # HT OT HT
+ 1391 93 1663 1662 1664 # HT OT HT
+ 1392 93 1666 1665 1667 # HT OT HT
+ 1393 93 1669 1668 1670 # HT OT HT
+ 1394 93 1672 1671 1673 # HT OT HT
+ 1395 93 1675 1674 1676 # HT OT HT
+ 1396 93 1678 1677 1679 # HT OT HT
+ 1397 93 1681 1680 1682 # HT OT HT
+ 1398 93 1684 1683 1685 # HT OT HT
+ 1399 93 1687 1686 1688 # HT OT HT
+ 1400 93 1690 1689 1691 # HT OT HT
+ 1401 93 1693 1692 1694 # HT OT HT
+ 1402 93 1696 1695 1697 # HT OT HT
+ 1403 93 1699 1698 1700 # HT OT HT
+ 1404 93 1702 1701 1703 # HT OT HT
+ 1405 93 1705 1704 1706 # HT OT HT
+ 1406 93 1708 1707 1709 # HT OT HT
+ 1407 93 1711 1710 1712 # HT OT HT
+ 1408 93 1714 1713 1715 # HT OT HT
+ 1409 93 1717 1716 1718 # HT OT HT
+ 1410 93 1720 1719 1721 # HT OT HT
1411 93 1724 1723 1725 # HT OT HT
1412 93 1727 1726 1728 # HT OT HT
1413 93 1730 1729 1731 # HT OT HT
@@ -5238,30 +5238,30 @@ Angles
1463 93 1880 1879 1881 # HT OT HT
1464 93 1883 1882 1884 # HT OT HT
1465 93 1886 1885 1887 # HT OT HT
- 1466 93 1889 1888 1890 # HT OT HT
- 1467 93 1892 1891 1893 # HT OT HT
- 1468 93 1895 1894 1896 # HT OT HT
- 1469 93 1898 1897 1899 # HT OT HT
- 1470 93 1901 1900 1902 # HT OT HT
- 1471 93 1904 1903 1905 # HT OT HT
- 1472 93 1907 1906 1908 # HT OT HT
- 1473 93 1910 1909 1911 # HT OT HT
- 1474 93 1914 1913 1915 # HT OT HT
- 1475 93 1917 1916 1918 # HT OT HT
- 1476 93 1920 1919 1921 # HT OT HT
- 1477 93 1923 1922 1924 # HT OT HT
- 1478 93 1926 1925 1927 # HT OT HT
- 1479 93 1929 1928 1930 # HT OT HT
- 1480 93 1932 1931 1933 # HT OT HT
- 1481 93 1935 1934 1936 # HT OT HT
- 1482 93 1938 1937 1939 # HT OT HT
- 1483 93 1941 1940 1942 # HT OT HT
+ 1466 93 1890 1889 1891 # HT OT HT
+ 1467 93 1893 1892 1894 # HT OT HT
+ 1468 93 1897 1896 1898 # HT OT HT
+ 1469 93 1900 1899 1901 # HT OT HT
+ 1470 93 1903 1902 1904 # HT OT HT
+ 1471 93 1906 1905 1907 # HT OT HT
+ 1472 93 1909 1908 1910 # HT OT HT
+ 1473 93 1912 1911 1913 # HT OT HT
+ 1474 93 1915 1914 1916 # HT OT HT
+ 1475 93 1918 1917 1919 # HT OT HT
+ 1476 93 1921 1920 1922 # HT OT HT
+ 1477 93 1924 1923 1925 # HT OT HT
+ 1478 93 1927 1926 1928 # HT OT HT
+ 1479 93 1930 1929 1931 # HT OT HT
+ 1480 93 1933 1932 1934 # HT OT HT
+ 1481 93 1936 1935 1937 # HT OT HT
+ 1482 93 1939 1938 1940 # HT OT HT
+ 1483 93 1942 1941 1943 # HT OT HT
1484 93 1945 1944 1946 # HT OT HT
1485 93 1948 1947 1949 # HT OT HT
1486 93 1951 1950 1952 # HT OT HT
1487 93 1954 1953 1955 # HT OT HT
- 1488 93 1958 1957 1959 # HT OT HT
- 1489 93 1961 1960 1962 # HT OT HT
+ 1488 93 1957 1956 1958 # HT OT HT
+ 1489 93 1960 1959 1961 # HT OT HT
1490 93 1964 1963 1965 # HT OT HT
1491 93 1967 1966 1968 # HT OT HT
diff --git a/tools/ch2lmp/example/1ac7.in b/tools/ch2lmp/example/1ac7.in
index 87d64ab0d6..97a471845a 100644
--- a/tools/ch2lmp/example/1ac7.in
+++ b/tools/ch2lmp/example/1ac7.in
@@ -1,4 +1,4 @@
-# Created by charmm2lammps v1.9.1 on Wed Oct 5 18:18:20 EDT 2016
+# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:46:18 EST 2018
# Command: charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7
units real
diff --git a/tools/ch2lmp/example/1ac7.log b/tools/ch2lmp/example/1ac7.log
index b3ee181413..e5367711ca 100644
--- a/tools/ch2lmp/example/1ac7.log
+++ b/tools/ch2lmp/example/1ac7.log
@@ -1,7 +1,7 @@
-LAMMPS (5 Oct 2016)
-package omp 0
-WARNING: OpenMP support not enabled during compilation; using 1 thread only. (../fix_omp.cpp:123)
-# Created by charmm2lammps v1.9.1 on Wed Oct 5 18:18:20 EDT 2016
+LAMMPS (17 Jan 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
+ using 1 OpenMP thread(s) per MPI task
+# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:46:18 EST 2018
# Command: charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7
units real
@@ -19,7 +19,7 @@ kspace_style pppm 1e-6
read_data 1ac7.data
orthogonal box = (-14.087 -1.88253 -5.44214) to (10.545 22.7495 33.9691)
- 2 by 2 by 2 MPI processor grid
+ 2 by 1 by 2 MPI processor grid
reading atoms ...
1968 atoms
scanning bonds ...
@@ -49,89 +49,93 @@ thermo_style multi
timestep 1.0
minimize 0.0 0.0 50 200
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
G vector (1/distance) = 0.280406
grid = 30 30 40
stencil order = 5
estimated absolute RMS force accuracy = 0.000302577
estimated relative force accuracy = 9.11202e-07
using double precision FFTs
- 3d grid and FFT values/proc = 13068 4500
-Last active /omp style is kspace_style pppm/omp
+ 3d grid and FFT values/proc = 21978 9000
Neighbor list info ...
- 1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14
ghost atom cutoff = 14
- binsize = 7 -> bins = 4 4 6
-Memory usage per processor = 15.8614 Mbytes
+ binsize = 7, bins = 4 4 6
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/charmm/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 17.89 | 17.89 | 17.9 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
-TotEng = 16313.1962 KinEng = 0.0000 Temp = 0.0000
-PotEng = 16313.1962 E_bond = 12014.3479 E_angle = 5414.5475
-E_dihed = 557.2338 E_impro = 0.0516 E_vdwl = 1176.0283
-E_coul = 28218.0485 E_long = -31067.0615 Press = -18022.1296
----------------- Step 10 ----- CPU = 0.1081 (sec) ----------------
-TotEng = -1447.9072 KinEng = 0.0000 Temp = 0.0000
-PotEng = -1447.9072 E_bond = 247.8926 E_angle = 2176.8245
-E_dihed = 555.8870 E_impro = 1.7628 E_vdwl = -407.3892
-E_coul = 27746.6549 E_long = -31769.5399 Press = -1411.7232
----------------- Step 20 ----- CPU = 0.2182 (sec) ----------------
-TotEng = -4807.5054 KinEng = 0.0000 Temp = 0.0000
-PotEng = -4807.5054 E_bond = 177.3593 E_angle = 555.9353
-E_dihed = 551.4306 E_impro = 2.6640 E_vdwl = -581.3001
-E_coul = 27120.3184 E_long = -32633.9130 Press = -13576.9371
----------------- Step 30 ----- CPU = 0.3443 (sec) ----------------
-TotEng = -5555.1803 KinEng = 0.0000 Temp = 0.0000
-PotEng = -5555.1803 E_bond = 147.6057 E_angle = 459.3239
-E_dihed = 539.1126 E_impro = 2.8843 E_vdwl = -576.4747
-E_coul = 26797.8386 E_long = -32925.4706 Press = -12870.0319
----------------- Step 40 ----- CPU = 0.4657 (sec) ----------------
-TotEng = -5973.0779 KinEng = 0.0000 Temp = 0.0000
-PotEng = -5973.0779 E_bond = 150.6611 E_angle = 441.4999
-E_dihed = 528.1431 E_impro = 3.1819 E_vdwl = -519.1875
-E_coul = 26477.1520 E_long = -33054.5284 Press = -13277.6629
----------------- Step 50 ----- CPU = 0.5988 (sec) ----------------
-TotEng = -6363.9506 KinEng = 0.0000 Temp = 0.0000
-PotEng = -6363.9506 E_bond = 165.0850 E_angle = 401.3082
-E_dihed = 518.3931 E_impro = 3.2379 E_vdwl = -463.1261
-E_coul = 26138.9684 E_long = -33127.8170 Press = -13085.4188
-Loop time of 0.598905 on 8 procs for 50 steps with 1968 atoms
-
-99.2% CPU use with 8 MPI tasks x 1 OpenMP threads
+TotEng = 16382.0106 KinEng = 0.0000 Temp = 0.0000
+PotEng = 16382.0106 E_bond = 12014.3479 E_angle = 5414.5475
+E_dihed = 557.2338 E_impro = 0.0516 E_vdwl = 1174.9839
+E_coul = 28273.7003 E_long = -31052.8544 Press = -17947.7297
+---------------- Step 10 ----- CPU = 0.2030 (sec) ----------------
+TotEng = -1386.3677 KinEng = 0.0000 Temp = 0.0000
+PotEng = -1386.3677 E_bond = 238.0964 E_angle = 2167.9109
+E_dihed = 556.7458 E_impro = 2.3622 E_vdwl = -407.1366
+E_coul = 27803.2765 E_long = -31747.6229 Press = -902.5957
+---------------- Step 20 ----- CPU = 0.4523 (sec) ----------------
+TotEng = -4643.9749 KinEng = 0.0000 Temp = 0.0000
+PotEng = -4643.9749 E_bond = 186.6424 E_angle = 546.1482
+E_dihed = 557.6115 E_impro = 3.7530 E_vdwl = -572.4168
+E_coul = 27184.6593 E_long = -32550.3724 Press = -13499.9676
+---------------- Step 30 ----- CPU = 0.7954 (sec) ----------------
+TotEng = -5356.2261 KinEng = 0.0000 Temp = 0.0000
+PotEng = -5356.2261 E_bond = 150.5494 E_angle = 451.1209
+E_dihed = 548.4804 E_impro = 3.8629 E_vdwl = -587.7229
+E_coul = 26908.1173 E_long = -32830.6340 Press = -12635.5249
+---------------- Step 40 ----- CPU = 1.1432 (sec) ----------------
+TotEng = -5814.9675 KinEng = 0.0000 Temp = 0.0000
+PotEng = -5814.9675 E_bond = 145.1741 E_angle = 424.9449
+E_dihed = 539.7599 E_impro = 3.8304 E_vdwl = -559.2034
+E_coul = 26618.2861 E_long = -32987.7596 Press = -13254.1066
+---------------- Step 50 ----- CPU = 1.4855 (sec) ----------------
+TotEng = -6207.1556 KinEng = 0.0000 Temp = 0.0000
+PotEng = -6207.1556 E_bond = 172.5209 E_angle = 400.9621
+E_dihed = 532.0702 E_impro = 3.4517 E_vdwl = -491.3979
+E_coul = 26261.2546 E_long = -33086.0173 Press = -13942.2342
+Loop time of 1.48576 on 4 procs for 50 steps with 1968 atoms
+
+98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
- 16313.1961904 -6328.33883947 -6363.95060584
- Force two-norm initial, final = 9108.55 292.099
- Force max component initial, final = 2254.31 67.3492
- Final line search alpha, max atom move = 0.00149026 0.100368
+ 16382.0106166 -6167.68761847 -6207.15563509
+ Force two-norm initial, final = 9111.03 289.249
+ Force max component initial, final = 2253.01 63.7887
+ Final line search alpha, max atom move = 0.000835537 0.0532979
Iterations, force evaluations = 50 75
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.24051 | 0.28255 | 0.35023 | 7.1 | 47.18
-Bond | 0.0022576 | 0.0057876 | 0.0081606 | 2.6 | 0.97
-Kspace | 0.18978 | 0.25595 | 0.29717 | 7.2 | 42.74
-Neigh | 0.015369 | 0.01561 | 0.015768 | 0.1 | 2.61
-Comm | 0.031344 | 0.032818 | 0.034241 | 0.5 | 5.48
-Output | 0.00034261 | 0.00035512 | 0.00043511 | 0.2 | 0.06
-Modify | 0.0011175 | 0.001414 | 0.0016975 | 0.5 | 0.24
-Other | | 0.00442 | | | 0.74
-
-Nlocal: 246 ave 274 max 226 min
-Histogram: 2 1 0 1 1 0 1 1 0 1
-Nghost: 6331 ave 6591 max 6075 min
-Histogram: 1 1 0 0 2 2 0 0 1 1
-Neighs: 116074 ave 137552 max 99519 min
-Histogram: 1 2 1 1 0 0 0 1 0 2
-
-Total # of neighbors = 928592
-Ave neighs/atom = 471.846
+Pair | 0.86139 | 0.95604 | 1.1156 | 10.8 | 64.35
+Bond | 0.0054429 | 0.012373 | 0.015879 | 3.7 | 0.83
+Kspace | 0.29818 | 0.45076 | 0.54304 | 15.1 | 30.34
+Neigh | 0.037995 | 0.038014 | 0.038038 | 0.0 | 2.56
+Comm | 0.021986 | 0.022179 | 0.022257 | 0.1 | 1.49
+Output | 0.00028157 | 0.00048172 | 0.0010796 | 0.0 | 0.03
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0.005911 | | | 0.40
+
+Nlocal: 492 ave 538 max 472 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+Nghost: 8001.25 ave 8242 max 7756 min
+Histogram: 1 0 0 1 0 0 0 1 0 1
+Neighs: 232207 ave 275971 max 203927 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 928828
+Ave neighs/atom = 471.965
Ave special neighs/atom = 4.4065
Neighbor list builds = 3
Dangerous builds = 0
@@ -152,105 +156,97 @@ dump_modify 1 image yes scale yes
thermo 100
run 1000
PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
G vector (1/distance) = 0.280406
grid = 30 30 40
stencil order = 5
estimated absolute RMS force accuracy = 0.000302577
estimated relative force accuracy = 9.11202e-07
using double precision FFTs
- 3d grid and FFT values/proc = 13068 4500
-Last active /omp style is kspace_style pppm/omp
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 2 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 14
- ghost atom cutoff = 14
- binsize = 7 -> bins = 4 4 6
-Memory usage per processor = 16.6281 Mbytes
+ 3d grid and FFT values/proc = 21978 9000
+Per MPI rank memory allocation (min/avg/max) = 18.67 | 18.68 | 18.68 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
-TotEng = -6507.5910 KinEng = 0.0000 Temp = 0.0000
-PotEng = -6507.5910 E_bond = 107.6907 E_angle = 315.0621
-E_dihed = 518.3931 E_impro = 3.2379 E_vdwl = -463.1261
-E_coul = 26138.9684 E_long = -33127.8170 Press = -12385.0996
----------------- Step 100 ----- CPU = 0.6002 (sec) ----------------
-TotEng = -6239.1679 KinEng = 693.7285 Temp = 162.5977
-PotEng = -6932.8964 E_bond = 97.8328 E_angle = 278.8843
-E_dihed = 517.0395 E_impro = 2.5171 E_vdwl = 25.4169
-E_coul = 25297.7912 E_long = -33152.3783 Press = -7082.4023
----------------- Step 200 ----- CPU = 1.2143 (sec) ----------------
-TotEng = -6239.2467 KinEng = 973.1878 Temp = 228.0980
-PotEng = -7212.4345 E_bond = 100.5993 E_angle = 320.4657
-E_dihed = 524.2274 E_impro = 2.4292 E_vdwl = 599.6228
-E_coul = 24399.1819 E_long = -33158.9608 Press = -876.3929
----------------- Step 300 ----- CPU = 1.8629 (sec) ----------------
-TotEng = -6239.3074 KinEng = 1080.8940 Temp = 253.3425
-PotEng = -7320.2014 E_bond = 109.8163 E_angle = 341.6580
-E_dihed = 522.9161 E_impro = 3.3533 E_vdwl = 548.9557
-E_coul = 24315.8677 E_long = -33162.7685 Press = -2189.9473
----------------- Step 400 ----- CPU = 2.5209 (sec) ----------------
-TotEng = -6239.4210 KinEng = 1085.2885 Temp = 254.3725
-PotEng = -7324.7096 E_bond = 95.4880 E_angle = 333.0840
-E_dihed = 531.5762 E_impro = 4.2236 E_vdwl = 547.4841
-E_coul = 24332.2081 E_long = -33168.7736 Press = -1741.7706
----------------- Step 500 ----- CPU = 3.1762 (sec) ----------------
-TotEng = -6239.4511 KinEng = 1151.8207 Temp = 269.9665
-PotEng = -7391.2719 E_bond = 108.9390 E_angle = 328.6496
-E_dihed = 528.8096 E_impro = 3.4706 E_vdwl = 499.9982
-E_coul = 24309.7254 E_long = -33170.8642 Press = -2725.2316
----------------- Step 600 ----- CPU = 3.8115 (sec) ----------------
-TotEng = -6239.4095 KinEng = 1129.5086 Temp = 264.7369
-PotEng = -7368.9182 E_bond = 102.3632 E_angle = 346.1347
-E_dihed = 534.3048 E_impro = 3.7134 E_vdwl = 473.9210
-E_coul = 24346.7523 E_long = -33176.1075 Press = -2684.1848
----------------- Step 700 ----- CPU = 4.4501 (sec) ----------------
-TotEng = -6239.4955 KinEng = 1132.8803 Temp = 265.5272
-PotEng = -7372.3758 E_bond = 103.5625 E_angle = 340.8027
-E_dihed = 535.9840 E_impro = 4.0448 E_vdwl = 488.9549
-E_coul = 24323.6826 E_long = -33169.4072 Press = -2041.9019
----------------- Step 800 ----- CPU = 5.0783 (sec) ----------------
-TotEng = -6239.5236 KinEng = 1192.2677 Temp = 279.4465
-PotEng = -7431.7912 E_bond = 110.5122 E_angle = 329.8173
-E_dihed = 534.5353 E_impro = 5.5900 E_vdwl = 541.3805
-E_coul = 24227.6695 E_long = -33181.2961 Press = -1628.5627
----------------- Step 900 ----- CPU = 5.7072 (sec) ----------------
-TotEng = -6239.5270 KinEng = 1162.7914 Temp = 272.5378
-PotEng = -7402.3184 E_bond = 104.9538 E_angle = 347.6531
-E_dihed = 536.4713 E_impro = 4.6832 E_vdwl = 483.3306
-E_coul = 24295.7423 E_long = -33175.1528 Press = -1959.1567
----------------- Step 1000 ----- CPU = 6.3345 (sec) ----------------
-TotEng = -6239.5020 KinEng = 1128.3312 Temp = 264.4609
-PotEng = -7367.8332 E_bond = 102.9814 E_angle = 352.0690
-E_dihed = 540.5086 E_impro = 3.6712 E_vdwl = 495.7763
-E_coul = 24316.4138 E_long = -33179.2534 Press = -1881.5655
-Loop time of 6.33458 on 8 procs for 1000 steps with 1968 atoms
-
-Performance: 13.639 ns/day, 1.760 hours/ns, 157.864 timesteps/s
-99.6% CPU use with 8 MPI tasks x 1 OpenMP threads
+TotEng = -6345.9602 KinEng = 0.0000 Temp = 0.0000
+PotEng = -6345.9602 E_bond = 118.9251 E_angle = 315.7533
+E_dihed = 532.0702 E_impro = 3.4517 E_vdwl = -491.3979
+E_coul = 26261.2546 E_long = -33086.0173 Press = -13274.6498
+---------------- Step 100 ----- CPU = 1.5587 (sec) ----------------
+TotEng = -6089.2059 KinEng = 737.9545 Temp = 172.9635
+PotEng = -6827.1604 E_bond = 99.2610 E_angle = 293.4796
+E_dihed = 518.3926 E_impro = 3.4260 E_vdwl = -53.1737
+E_coul = 25455.9659 E_long = -33144.5118 Press = -7582.0585
+---------------- Step 200 ----- CPU = 3.1808 (sec) ----------------
+TotEng = -6089.3334 KinEng = 1048.0815 Temp = 245.6518
+PotEng = -7137.4150 E_bond = 105.4181 E_angle = 314.1091
+E_dihed = 525.7575 E_impro = 2.0633 E_vdwl = 549.1716
+E_coul = 24511.2323 E_long = -33145.1669 Press = -1214.5095
+---------------- Step 300 ----- CPU = 4.8699 (sec) ----------------
+TotEng = -6089.3928 KinEng = 1163.3028 Temp = 272.6576
+PotEng = -7252.6956 E_bond = 101.6270 E_angle = 351.8828
+E_dihed = 525.2212 E_impro = 3.1286 E_vdwl = 516.2458
+E_coul = 24404.4712 E_long = -33155.2722 Press = -2323.5317
+---------------- Step 400 ----- CPU = 6.5652 (sec) ----------------
+TotEng = -6089.4987 KinEng = 1182.3885 Temp = 277.1310
+PotEng = -7271.8872 E_bond = 114.0720 E_angle = 325.6458
+E_dihed = 516.7310 E_impro = 3.1876 E_vdwl = 522.6196
+E_coul = 24402.0712 E_long = -33156.2144 Press = -2169.9377
+---------------- Step 500 ----- CPU = 8.2547 (sec) ----------------
+TotEng = -6089.4538 KinEng = 1158.7955 Temp = 271.6012
+PotEng = -7248.2493 E_bond = 103.0865 E_angle = 339.1037
+E_dihed = 522.7155 E_impro = 2.6322 E_vdwl = 439.8428
+E_coul = 24513.5109 E_long = -33169.1409 Press = -1803.4201
+---------------- Step 600 ----- CPU = 9.9107 (sec) ----------------
+TotEng = -6089.5529 KinEng = 1205.1352 Temp = 282.4624
+PotEng = -7294.6881 E_bond = 108.2588 E_angle = 346.6746
+E_dihed = 531.5390 E_impro = 3.2909 E_vdwl = 459.2427
+E_coul = 24426.5336 E_long = -33170.2276 Press = -2567.6797
+---------------- Step 700 ----- CPU = 11.5432 (sec) ----------------
+TotEng = -6089.5542 KinEng = 1192.6231 Temp = 279.5298
+PotEng = -7282.1773 E_bond = 111.1701 E_angle = 368.3148
+E_dihed = 531.3469 E_impro = 3.6338 E_vdwl = 526.5919
+E_coul = 24341.9242 E_long = -33165.1590 Press = -1918.0534
+---------------- Step 800 ----- CPU = 13.1827 (sec) ----------------
+TotEng = -6089.6409 KinEng = 1211.1193 Temp = 283.8650
+PotEng = -7300.7601 E_bond = 104.1488 E_angle = 343.9467
+E_dihed = 536.0043 E_impro = 5.1288 E_vdwl = 507.6841
+E_coul = 24380.9222 E_long = -33178.5951 Press = -1535.2124
+---------------- Step 900 ----- CPU = 14.8342 (sec) ----------------
+TotEng = -6089.6435 KinEng = 1219.9414 Temp = 285.9327
+PotEng = -7309.5848 E_bond = 106.3702 E_angle = 362.6403
+E_dihed = 531.9023 E_impro = 4.1736 E_vdwl = 532.4576
+E_coul = 24326.4696 E_long = -33173.5985 Press = -694.2393
+---------------- Step 1000 ----- CPU = 16.5041 (sec) ----------------
+TotEng = -6089.6045 KinEng = 1204.4192 Temp = 282.2946
+PotEng = -7294.0238 E_bond = 108.7432 E_angle = 365.2088
+E_dihed = 541.1125 E_impro = 5.8781 E_vdwl = 533.2755
+E_coul = 24329.0904 E_long = -33177.3322 Press = -1373.0623
+Loop time of 16.5043 on 4 procs for 1000 steps with 1968 atoms
+
+Performance: 5.235 ns/day, 4.585 hours/ns, 60.590 timesteps/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.2335 | 2.5532 | 3.1707 | 18.5 | 40.31
-Bond | 0.01158 | 0.051889 | 0.080867 | 9.9 | 0.82
-Kspace | 2.1965 | 2.7773 | 3.0728 | 16.7 | 43.84
-Neigh | 0.24407 | 0.24588 | 0.24863 | 0.3 | 3.88
-Comm | 0.36894 | 0.37849 | 0.39142 | 1.3 | 5.97
-Output | 0.0083764 | 0.0085732 | 0.0087767 | 0.1 | 0.14
-Modify | 0.25864 | 0.28389 | 0.2976 | 2.5 | 4.48
-Other | | 0.03539 | | | 0.56
-
-Nlocal: 246 ave 290 max 210 min
-Histogram: 1 1 0 1 2 0 2 0 0 1
-Nghost: 6160.5 ave 6438 max 5877 min
-Histogram: 2 0 0 1 0 2 0 1 1 1
-Neighs: 116321 ave 144703 max 98946 min
-Histogram: 1 2 1 1 0 2 0 0 0 1
-
-Total # of neighbors = 930570
-Ave neighs/atom = 472.851
+Pair | 8.2128 | 9.5121 | 11.127 | 36.9 | 57.63
+Bond | 0.035131 | 0.11618 | 0.15792 | 14.0 | 0.70
+Kspace | 4.0276 | 5.4843 | 6.6741 | 44.1 | 33.23
+Neigh | 0.66517 | 0.66553 | 0.66594 | 0.0 | 4.03
+Comm | 0.28238 | 0.35525 | 0.41804 | 9.9 | 2.15
+Output | 0.01374 | 0.014323 | 0.015721 | 0.7 | 0.09
+Modify | 0.28166 | 0.28593 | 0.29397 | 0.9 | 1.73
+Other | | 0.07076 | | | 0.43
+
+Nlocal: 492 ave 517 max 456 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Nghost: 7866 ave 8035 max 7664 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Neighs: 232474 ave 255787 max 198462 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 929895
+Ave neighs/atom = 472.508
Ave special neighs/atom = 4.4065
-Neighbor list builds = 46
+Neighbor list builds = 47
Dangerous builds = 0
-Total wall time: 0:00:07
+Total wall time: 0:00:18
diff --git a/tools/ch2lmp/example/1ac7_ctrl.pdb b/tools/ch2lmp/example/1ac7_ctrl.pdb
index 22c0d4bb31..24c1516ce9 100644
--- a/tools/ch2lmp/example/1ac7_ctrl.pdb
+++ b/tools/ch2lmp/example/1ac7_ctrl.pdb
@@ -1,6 +1,6 @@
REMARK
REMARK CONTROL PDB 1ac7_ctrl.pdb
-REMARK CREATED BY charmm2lammps v1.9.1 ON Wed Oct 5 18:18:20 EDT 2016
+REMARK CREATED BY charmm2lammps v1.9.1 ON Sun Jan 28 05:46:18 EST 2018
REMARK
ATOM 1 P ADE 1 3.759 0.457 0.076 1.00 0.0 A
ATOM 2 O1P ADE 1 2.779 0.279 0.171 1.00 0.0 A
@@ -592,109 +592,109 @@ ATOM 587 HT HOH 52 -13.612 -0.0650 20.4215 1.00 0.00 WATR
ATOM 588 OT HOH 53 -10.392 1.81228 20.4215 1.00 0.00 WATR
ATOM 589 HT HOH 53 -9.6352 2.39816 20.4215 1.00 0.00 WATR
ATOM 590 HT HOH 53 -11.149 2.39816 20.4215 1.00 0.00 WATR
-ATOM 591 SOD ION 54 -10.392 -0.6509 22.8847 1.00 0.00 SALT
-ATOM 592 OT HOH 55 -12.855 1.81228 22.8847 1.00 0.00 WATR
-ATOM 593 HT HOH 55 -12.098 2.39816 22.8847 1.00 0.00 WATR
-ATOM 594 HT HOH 55 -13.612 2.39816 22.8847 1.00 0.00 WATR
-ATOM 595 OT HOH 56 -12.855 -0.6509 25.3479 1.00 0.00 WATR
-ATOM 596 HT HOH 56 -12.098 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 597 HT HOH 56 -13.612 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 598 OT HOH 57 -10.392 1.81228 25.3479 1.00 0.00 WATR
-ATOM 599 HT HOH 57 -9.6352 2.39816 25.3479 1.00 0.00 WATR
-ATOM 600 HT HOH 57 -11.149 2.39816 25.3479 1.00 0.00 WATR
-ATOM 601 OT HOH 58 -10.392 -0.6509 27.8111 1.00 0.00 WATR
-ATOM 602 HT HOH 58 -9.6352 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 603 HT HOH 58 -11.149 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 604 OT HOH 59 -12.855 1.81228 27.8111 1.00 0.00 WATR
-ATOM 605 HT HOH 59 -12.098 2.39816 27.8111 1.00 0.00 WATR
-ATOM 606 HT HOH 59 -13.612 2.39816 27.8111 1.00 0.00 WATR
-ATOM 607 OT HOH 60 -12.855 -0.6509 30.2743 1.00 0.00 WATR
-ATOM 608 HT HOH 60 -12.098 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 609 HT HOH 60 -13.612 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 610 OT HOH 61 -10.392 1.81228 30.2743 1.00 0.00 WATR
-ATOM 611 HT HOH 61 -9.6352 2.39816 30.2743 1.00 0.00 WATR
-ATOM 612 HT HOH 61 -11.149 2.39816 30.2743 1.00 0.00 WATR
-ATOM 613 OT HOH 62 -10.392 -0.6509 32.7375 1.00 0.00 WATR
-ATOM 614 HT HOH 62 -9.6352 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 615 HT HOH 62 -11.149 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 616 OT HOH 63 -12.855 1.81228 32.7375 1.00 0.00 WATR
-ATOM 617 HT HOH 63 -12.098 2.39816 32.7375 1.00 0.00 WATR
-ATOM 618 HT HOH 63 -13.612 2.39816 32.7375 1.00 0.00 WATR
-ATOM 619 OT HOH 64 -12.855 4.27548 -4.2105 1.00 0.00 WATR
-ATOM 620 HT HOH 64 -12.098 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 621 HT HOH 64 -13.612 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 622 OT HOH 65 -10.392 6.73869 -4.2105 1.00 0.00 WATR
-ATOM 623 HT HOH 65 -9.6352 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 624 HT HOH 65 -11.149 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 625 OT HOH 66 -10.392 4.27548 -1.7473 1.00 0.00 WATR
-ATOM 626 HT HOH 66 -9.6352 4.86136 -1.7473 1.00 0.00 WATR
-ATOM 627 HT HOH 66 -11.149 4.86136 -1.7473 1.00 0.00 WATR
-ATOM 628 OT HOH 67 -12.855 6.73869 -1.7473 1.00 0.00 WATR
-ATOM 629 HT HOH 67 -12.098 7.32457 -1.7473 1.00 0.00 WATR
-ATOM 630 HT HOH 67 -13.612 7.32457 -1.7473 1.00 0.00 WATR
-ATOM 631 OT HOH 68 -12.855 4.27548 0.71587 1.00 0.00 WATR
-ATOM 632 HT HOH 68 -12.098 4.86136 0.71587 1.00 0.00 WATR
-ATOM 633 HT HOH 68 -13.612 4.86136 0.71587 1.00 0.00 WATR
-ATOM 634 OT HOH 69 -10.392 6.73869 0.71587 1.00 0.00 WATR
-ATOM 635 HT HOH 69 -9.6352 7.32457 0.71587 1.00 0.00 WATR
-ATOM 636 HT HOH 69 -11.149 7.32457 0.71587 1.00 0.00 WATR
-ATOM 637 OT HOH 70 -10.392 4.27548 3.17907 1.00 0.00 WATR
-ATOM 638 HT HOH 70 -9.6352 4.86136 3.17907 1.00 0.00 WATR
-ATOM 639 HT HOH 70 -11.149 4.86136 3.17907 1.00 0.00 WATR
-ATOM 640 OT HOH 71 -12.855 6.73869 3.17907 1.00 0.00 WATR
-ATOM 641 HT HOH 71 -12.098 7.32457 3.17907 1.00 0.00 WATR
-ATOM 642 HT HOH 71 -13.612 7.32457 3.17907 1.00 0.00 WATR
-ATOM 643 OT HOH 72 -12.855 4.27548 5.64228 1.00 0.00 WATR
-ATOM 644 HT HOH 72 -12.098 4.86136 5.64228 1.00 0.00 WATR
-ATOM 645 HT HOH 72 -13.612 4.86136 5.64228 1.00 0.00 WATR
-ATOM 646 OT HOH 73 -12.855 6.73869 13.0318 1.00 0.00 WATR
-ATOM 647 HT HOH 73 -12.098 7.32457 13.0318 1.00 0.00 WATR
-ATOM 648 HT HOH 73 -13.612 7.32457 13.0318 1.00 0.00 WATR
-ATOM 649 OT HOH 74 -12.855 4.27548 15.4951 1.00 0.00 WATR
-ATOM 650 HT HOH 74 -12.098 4.86136 15.4951 1.00 0.00 WATR
-ATOM 651 HT HOH 74 -13.612 4.86136 15.4951 1.00 0.00 WATR
-ATOM 652 OT HOH 75 -10.392 4.27548 17.9583 1.00 0.00 WATR
-ATOM 653 HT HOH 75 -9.6352 4.86136 17.9583 1.00 0.00 WATR
-ATOM 654 HT HOH 75 -11.149 4.86136 17.9583 1.00 0.00 WATR
-ATOM 655 OT HOH 76 -12.855 6.73869 17.9583 1.00 0.00 WATR
-ATOM 656 HT HOH 76 -12.098 7.32457 17.9583 1.00 0.00 WATR
-ATOM 657 HT HOH 76 -13.612 7.32457 17.9583 1.00 0.00 WATR
-ATOM 658 OT HOH 77 -12.855 4.27548 20.4215 1.00 0.00 WATR
-ATOM 659 HT HOH 77 -12.098 4.86136 20.4215 1.00 0.00 WATR
-ATOM 660 HT HOH 77 -13.612 4.86136 20.4215 1.00 0.00 WATR
-ATOM 661 OT HOH 78 -10.392 6.73869 20.4215 1.00 0.00 WATR
-ATOM 662 HT HOH 78 -9.6352 7.32457 20.4215 1.00 0.00 WATR
-ATOM 663 HT HOH 78 -11.149 7.32457 20.4215 1.00 0.00 WATR
-ATOM 664 OT HOH 79 -10.392 4.27548 22.8847 1.00 0.00 WATR
-ATOM 665 HT HOH 79 -9.6352 4.86136 22.8847 1.00 0.00 WATR
-ATOM 666 HT HOH 79 -11.149 4.86136 22.8847 1.00 0.00 WATR
-ATOM 667 OT HOH 80 -12.855 6.73869 22.8847 1.00 0.00 WATR
-ATOM 668 HT HOH 80 -12.098 7.32457 22.8847 1.00 0.00 WATR
-ATOM 669 HT HOH 80 -13.612 7.32457 22.8847 1.00 0.00 WATR
-ATOM 670 OT HOH 81 -12.855 4.27548 25.3479 1.00 0.00 WATR
-ATOM 671 HT HOH 81 -12.098 4.86136 25.3479 1.00 0.00 WATR
-ATOM 672 HT HOH 81 -13.612 4.86136 25.3479 1.00 0.00 WATR
-ATOM 673 OT HOH 82 -10.392 6.73869 25.3479 1.00 0.00 WATR
-ATOM 674 HT HOH 82 -9.6352 7.32457 25.3479 1.00 0.00 WATR
-ATOM 675 HT HOH 82 -11.149 7.32457 25.3479 1.00 0.00 WATR
-ATOM 676 OT HOH 83 -10.392 4.27548 27.8111 1.00 0.00 WATR
-ATOM 677 HT HOH 83 -9.6352 4.86136 27.8111 1.00 0.00 WATR
-ATOM 678 HT HOH 83 -11.149 4.86136 27.8111 1.00 0.00 WATR
-ATOM 679 OT HOH 84 -12.855 6.73869 27.8111 1.00 0.00 WATR
-ATOM 680 HT HOH 84 -12.098 7.32457 27.8111 1.00 0.00 WATR
-ATOM 681 HT HOH 84 -13.612 7.32457 27.8111 1.00 0.00 WATR
-ATOM 682 OT HOH 85 -12.855 4.27548 30.2743 1.00 0.00 WATR
-ATOM 683 HT HOH 85 -12.098 4.86136 30.2743 1.00 0.00 WATR
-ATOM 684 HT HOH 85 -13.612 4.86136 30.2743 1.00 0.00 WATR
-ATOM 685 OT HOH 86 -10.392 6.73869 30.2743 1.00 0.00 WATR
-ATOM 686 HT HOH 86 -9.6352 7.32457 30.2743 1.00 0.00 WATR
-ATOM 687 HT HOH 86 -11.149 7.32457 30.2743 1.00 0.00 WATR
-ATOM 688 OT HOH 87 -10.392 4.27548 32.7375 1.00 0.00 WATR
-ATOM 689 HT HOH 87 -9.6352 4.86136 32.7375 1.00 0.00 WATR
-ATOM 690 HT HOH 87 -11.149 4.86136 32.7375 1.00 0.00 WATR
-ATOM 691 OT HOH 88 -12.855 6.73869 32.7375 1.00 0.00 WATR
-ATOM 692 HT HOH 88 -12.098 7.32457 32.7375 1.00 0.00 WATR
-ATOM 693 HT HOH 88 -13.612 7.32457 32.7375 1.00 0.00 WATR
+ATOM 591 OT HOH 54 -10.392 -0.6509 22.8847 1.00 0.00 WATR
+ATOM 592 HT HOH 54 -9.6352 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 593 HT HOH 54 -11.149 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 594 OT HOH 55 -12.855 1.81228 22.8847 1.00 0.00 WATR
+ATOM 595 HT HOH 55 -12.098 2.39816 22.8847 1.00 0.00 WATR
+ATOM 596 HT HOH 55 -13.612 2.39816 22.8847 1.00 0.00 WATR
+ATOM 597 OT HOH 56 -12.855 -0.6509 25.3479 1.00 0.00 WATR
+ATOM 598 HT HOH 56 -12.098 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 599 HT HOH 56 -13.612 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 600 OT HOH 57 -10.392 1.81228 25.3479 1.00 0.00 WATR
+ATOM 601 HT HOH 57 -9.6352 2.39816 25.3479 1.00 0.00 WATR
+ATOM 602 HT HOH 57 -11.149 2.39816 25.3479 1.00 0.00 WATR
+ATOM 603 OT HOH 58 -10.392 -0.6509 27.8111 1.00 0.00 WATR
+ATOM 604 HT HOH 58 -9.6352 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 605 HT HOH 58 -11.149 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 606 OT HOH 59 -12.855 1.81228 27.8111 1.00 0.00 WATR
+ATOM 607 HT HOH 59 -12.098 2.39816 27.8111 1.00 0.00 WATR
+ATOM 608 HT HOH 59 -13.612 2.39816 27.8111 1.00 0.00 WATR
+ATOM 609 OT HOH 60 -12.855 -0.6509 30.2743 1.00 0.00 WATR
+ATOM 610 HT HOH 60 -12.098 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 611 HT HOH 60 -13.612 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 612 OT HOH 61 -10.392 1.81228 30.2743 1.00 0.00 WATR
+ATOM 613 HT HOH 61 -9.6352 2.39816 30.2743 1.00 0.00 WATR
+ATOM 614 HT HOH 61 -11.149 2.39816 30.2743 1.00 0.00 WATR
+ATOM 615 OT HOH 62 -10.392 -0.6509 32.7375 1.00 0.00 WATR
+ATOM 616 HT HOH 62 -9.6352 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 617 HT HOH 62 -11.149 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 618 OT HOH 63 -12.855 1.81228 32.7375 1.00 0.00 WATR
+ATOM 619 HT HOH 63 -12.098 2.39816 32.7375 1.00 0.00 WATR
+ATOM 620 HT HOH 63 -13.612 2.39816 32.7375 1.00 0.00 WATR
+ATOM 621 OT HOH 64 -12.855 4.27548 -4.2105 1.00 0.00 WATR
+ATOM 622 HT HOH 64 -12.098 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 623 HT HOH 64 -13.612 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 624 OT HOH 65 -10.392 6.73869 -4.2105 1.00 0.00 WATR
+ATOM 625 HT HOH 65 -9.6352 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 626 HT HOH 65 -11.149 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 627 OT HOH 66 -10.392 4.27548 -1.7473 1.00 0.00 WATR
+ATOM 628 HT HOH 66 -9.6352 4.86136 -1.7473 1.00 0.00 WATR
+ATOM 629 HT HOH 66 -11.149 4.86136 -1.7473 1.00 0.00 WATR
+ATOM 630 OT HOH 67 -12.855 6.73869 -1.7473 1.00 0.00 WATR
+ATOM 631 HT HOH 67 -12.098 7.32457 -1.7473 1.00 0.00 WATR
+ATOM 632 HT HOH 67 -13.612 7.32457 -1.7473 1.00 0.00 WATR
+ATOM 633 OT HOH 68 -12.855 4.27548 0.71587 1.00 0.00 WATR
+ATOM 634 HT HOH 68 -12.098 4.86136 0.71587 1.00 0.00 WATR
+ATOM 635 HT HOH 68 -13.612 4.86136 0.71587 1.00 0.00 WATR
+ATOM 636 OT HOH 69 -10.392 6.73869 0.71587 1.00 0.00 WATR
+ATOM 637 HT HOH 69 -9.6352 7.32457 0.71587 1.00 0.00 WATR
+ATOM 638 HT HOH 69 -11.149 7.32457 0.71587 1.00 0.00 WATR
+ATOM 639 OT HOH 70 -10.392 4.27548 3.17907 1.00 0.00 WATR
+ATOM 640 HT HOH 70 -9.6352 4.86136 3.17907 1.00 0.00 WATR
+ATOM 641 HT HOH 70 -11.149 4.86136 3.17907 1.00 0.00 WATR
+ATOM 642 OT HOH 71 -12.855 6.73869 3.17907 1.00 0.00 WATR
+ATOM 643 HT HOH 71 -12.098 7.32457 3.17907 1.00 0.00 WATR
+ATOM 644 HT HOH 71 -13.612 7.32457 3.17907 1.00 0.00 WATR
+ATOM 645 OT HOH 72 -12.855 4.27548 5.64228 1.00 0.00 WATR
+ATOM 646 HT HOH 72 -12.098 4.86136 5.64228 1.00 0.00 WATR
+ATOM 647 HT HOH 72 -13.612 4.86136 5.64228 1.00 0.00 WATR
+ATOM 648 OT HOH 73 -12.855 6.73869 13.0318 1.00 0.00 WATR
+ATOM 649 HT HOH 73 -12.098 7.32457 13.0318 1.00 0.00 WATR
+ATOM 650 HT HOH 73 -13.612 7.32457 13.0318 1.00 0.00 WATR
+ATOM 651 OT HOH 74 -12.855 4.27548 15.4951 1.00 0.00 WATR
+ATOM 652 HT HOH 74 -12.098 4.86136 15.4951 1.00 0.00 WATR
+ATOM 653 HT HOH 74 -13.612 4.86136 15.4951 1.00 0.00 WATR
+ATOM 654 OT HOH 75 -10.392 4.27548 17.9583 1.00 0.00 WATR
+ATOM 655 HT HOH 75 -9.6352 4.86136 17.9583 1.00 0.00 WATR
+ATOM 656 HT HOH 75 -11.149 4.86136 17.9583 1.00 0.00 WATR
+ATOM 657 OT HOH 76 -12.855 6.73869 17.9583 1.00 0.00 WATR
+ATOM 658 HT HOH 76 -12.098 7.32457 17.9583 1.00 0.00 WATR
+ATOM 659 HT HOH 76 -13.612 7.32457 17.9583 1.00 0.00 WATR
+ATOM 660 OT HOH 77 -12.855 4.27548 20.4215 1.00 0.00 WATR
+ATOM 661 HT HOH 77 -12.098 4.86136 20.4215 1.00 0.00 WATR
+ATOM 662 HT HOH 77 -13.612 4.86136 20.4215 1.00 0.00 WATR
+ATOM 663 OT HOH 78 -10.392 6.73869 20.4215 1.00 0.00 WATR
+ATOM 664 HT HOH 78 -9.6352 7.32457 20.4215 1.00 0.00 WATR
+ATOM 665 HT HOH 78 -11.149 7.32457 20.4215 1.00 0.00 WATR
+ATOM 666 OT HOH 79 -10.392 4.27548 22.8847 1.00 0.00 WATR
+ATOM 667 HT HOH 79 -9.6352 4.86136 22.8847 1.00 0.00 WATR
+ATOM 668 HT HOH 79 -11.149 4.86136 22.8847 1.00 0.00 WATR
+ATOM 669 OT HOH 80 -12.855 6.73869 22.8847 1.00 0.00 WATR
+ATOM 670 HT HOH 80 -12.098 7.32457 22.8847 1.00 0.00 WATR
+ATOM 671 HT HOH 80 -13.612 7.32457 22.8847 1.00 0.00 WATR
+ATOM 672 OT HOH 81 -12.855 4.27548 25.3479 1.00 0.00 WATR
+ATOM 673 HT HOH 81 -12.098 4.86136 25.3479 1.00 0.00 WATR
+ATOM 674 HT HOH 81 -13.612 4.86136 25.3479 1.00 0.00 WATR
+ATOM 675 OT HOH 82 -10.392 6.73869 25.3479 1.00 0.00 WATR
+ATOM 676 HT HOH 82 -9.6352 7.32457 25.3479 1.00 0.00 WATR
+ATOM 677 HT HOH 82 -11.149 7.32457 25.3479 1.00 0.00 WATR
+ATOM 678 OT HOH 83 -10.392 4.27548 27.8111 1.00 0.00 WATR
+ATOM 679 HT HOH 83 -9.6352 4.86136 27.8111 1.00 0.00 WATR
+ATOM 680 HT HOH 83 -11.149 4.86136 27.8111 1.00 0.00 WATR
+ATOM 681 OT HOH 84 -12.855 6.73869 27.8111 1.00 0.00 WATR
+ATOM 682 HT HOH 84 -12.098 7.32457 27.8111 1.00 0.00 WATR
+ATOM 683 HT HOH 84 -13.612 7.32457 27.8111 1.00 0.00 WATR
+ATOM 684 OT HOH 85 -12.855 4.27548 30.2743 1.00 0.00 WATR
+ATOM 685 HT HOH 85 -12.098 4.86136 30.2743 1.00 0.00 WATR
+ATOM 686 HT HOH 85 -13.612 4.86136 30.2743 1.00 0.00 WATR
+ATOM 687 OT HOH 86 -10.392 6.73869 30.2743 1.00 0.00 WATR
+ATOM 688 HT HOH 86 -9.6352 7.32457 30.2743 1.00 0.00 WATR
+ATOM 689 HT HOH 86 -11.149 7.32457 30.2743 1.00 0.00 WATR
+ATOM 690 OT HOH 87 -10.392 4.27548 32.7375 1.00 0.00 WATR
+ATOM 691 HT HOH 87 -9.6352 4.86136 32.7375 1.00 0.00 WATR
+ATOM 692 HT HOH 87 -11.149 4.86136 32.7375 1.00 0.00 WATR
+ATOM 693 SOD ION 88 -12.855 6.73869 32.7375 1.00 0.00 SALT
ATOM 694 OT HOH 89 -12.855 9.20189 -4.2105 1.00 0.00 WATR
ATOM 695 HT HOH 89 -12.098 9.78777 -4.2105 1.00 0.00 WATR
ATOM 696 HT HOH 89 -13.612 9.78777 -4.2105 1.00 0.00 WATR
@@ -815,40 +815,40 @@ ATOM 810 HT HOH 127 -13.612 22.1038 -1.7473 1.00 0.00 WATR
ATOM 811 OT HOH 128 -12.855 19.0547 0.71587 1.00 0.00 WATR
ATOM 812 HT HOH 128 -12.098 19.6406 0.71587 1.00 0.00 WATR
ATOM 813 HT HOH 128 -13.612 19.6406 0.71587 1.00 0.00 WATR
-ATOM 814 OT HOH 129 -10.392 21.5179 0.71587 1.00 0.00 WATR
-ATOM 815 HT HOH 129 -9.6352 22.1038 0.71587 1.00 0.00 WATR
-ATOM 816 HT HOH 129 -11.149 22.1038 0.71587 1.00 0.00 WATR
-ATOM 817 OT HOH 130 -10.392 19.0547 3.17907 1.00 0.00 WATR
-ATOM 818 HT HOH 130 -9.6352 19.6406 3.17907 1.00 0.00 WATR
-ATOM 819 HT HOH 130 -11.149 19.6406 3.17907 1.00 0.00 WATR
-ATOM 820 OT HOH 131 -12.855 21.5179 3.17907 1.00 0.00 WATR
-ATOM 821 HT HOH 131 -12.098 22.1038 3.17907 1.00 0.00 WATR
-ATOM 822 HT HOH 131 -13.612 22.1038 3.17907 1.00 0.00 WATR
-ATOM 823 OT HOH 132 -12.855 19.0547 5.64228 1.00 0.00 WATR
-ATOM 824 HT HOH 132 -12.098 19.6406 5.64228 1.00 0.00 WATR
-ATOM 825 HT HOH 132 -13.612 19.6406 5.64228 1.00 0.00 WATR
-ATOM 826 OT HOH 133 -10.392 21.5179 5.64228 1.00 0.00 WATR
-ATOM 827 HT HOH 133 -9.6352 22.1038 5.64228 1.00 0.00 WATR
-ATOM 828 HT HOH 133 -11.149 22.1038 5.64228 1.00 0.00 WATR
-ATOM 829 OT HOH 134 -10.392 19.0547 8.10548 1.00 0.00 WATR
-ATOM 830 HT HOH 134 -9.6352 19.6406 8.10548 1.00 0.00 WATR
-ATOM 831 HT HOH 134 -11.149 19.6406 8.10548 1.00 0.00 WATR
-ATOM 832 OT HOH 135 -12.855 21.5179 8.10548 1.00 0.00 WATR
-ATOM 833 HT HOH 135 -12.098 22.1038 8.10548 1.00 0.00 WATR
-ATOM 834 HT HOH 135 -13.612 22.1038 8.10548 1.00 0.00 WATR
-ATOM 835 OT HOH 136 -12.855 19.0547 10.5686 1.00 0.00 WATR
-ATOM 836 HT HOH 136 -12.098 19.6406 10.5686 1.00 0.00 WATR
-ATOM 837 HT HOH 136 -13.612 19.6406 10.5686 1.00 0.00 WATR
-ATOM 838 OT HOH 137 -10.392 21.5179 10.5686 1.00 0.00 WATR
-ATOM 839 HT HOH 137 -9.6352 22.1038 10.5686 1.00 0.00 WATR
-ATOM 840 HT HOH 137 -11.149 22.1038 10.5686 1.00 0.00 WATR
-ATOM 841 OT HOH 138 -12.855 21.5179 13.0318 1.00 0.00 WATR
-ATOM 842 HT HOH 138 -12.098 22.1038 13.0318 1.00 0.00 WATR
-ATOM 843 HT HOH 138 -13.612 22.1038 13.0318 1.00 0.00 WATR
-ATOM 844 OT HOH 139 -10.392 21.5179 15.4951 1.00 0.00 WATR
-ATOM 845 HT HOH 139 -9.6352 22.1038 15.4951 1.00 0.00 WATR
-ATOM 846 HT HOH 139 -11.149 22.1038 15.4951 1.00 0.00 WATR
-ATOM 847 SOD ION 140 -12.855 21.5179 17.9583 1.00 0.00 SALT
+ATOM 814 SOD ION 129 -10.392 21.5179 0.71587 1.00 0.00 SALT
+ATOM 815 OT HOH 130 -10.392 19.0547 3.17907 1.00 0.00 WATR
+ATOM 816 HT HOH 130 -9.6352 19.6406 3.17907 1.00 0.00 WATR
+ATOM 817 HT HOH 130 -11.149 19.6406 3.17907 1.00 0.00 WATR
+ATOM 818 OT HOH 131 -12.855 21.5179 3.17907 1.00 0.00 WATR
+ATOM 819 HT HOH 131 -12.098 22.1038 3.17907 1.00 0.00 WATR
+ATOM 820 HT HOH 131 -13.612 22.1038 3.17907 1.00 0.00 WATR
+ATOM 821 OT HOH 132 -12.855 19.0547 5.64228 1.00 0.00 WATR
+ATOM 822 HT HOH 132 -12.098 19.6406 5.64228 1.00 0.00 WATR
+ATOM 823 HT HOH 132 -13.612 19.6406 5.64228 1.00 0.00 WATR
+ATOM 824 OT HOH 133 -10.392 21.5179 5.64228 1.00 0.00 WATR
+ATOM 825 HT HOH 133 -9.6352 22.1038 5.64228 1.00 0.00 WATR
+ATOM 826 HT HOH 133 -11.149 22.1038 5.64228 1.00 0.00 WATR
+ATOM 827 OT HOH 134 -10.392 19.0547 8.10548 1.00 0.00 WATR
+ATOM 828 HT HOH 134 -9.6352 19.6406 8.10548 1.00 0.00 WATR
+ATOM 829 HT HOH 134 -11.149 19.6406 8.10548 1.00 0.00 WATR
+ATOM 830 OT HOH 135 -12.855 21.5179 8.10548 1.00 0.00 WATR
+ATOM 831 HT HOH 135 -12.098 22.1038 8.10548 1.00 0.00 WATR
+ATOM 832 HT HOH 135 -13.612 22.1038 8.10548 1.00 0.00 WATR
+ATOM 833 OT HOH 136 -12.855 19.0547 10.5686 1.00 0.00 WATR
+ATOM 834 HT HOH 136 -12.098 19.6406 10.5686 1.00 0.00 WATR
+ATOM 835 HT HOH 136 -13.612 19.6406 10.5686 1.00 0.00 WATR
+ATOM 836 OT HOH 137 -10.392 21.5179 10.5686 1.00 0.00 WATR
+ATOM 837 HT HOH 137 -9.6352 22.1038 10.5686 1.00 0.00 WATR
+ATOM 838 HT HOH 137 -11.149 22.1038 10.5686 1.00 0.00 WATR
+ATOM 839 OT HOH 138 -12.855 21.5179 13.0318 1.00 0.00 WATR
+ATOM 840 HT HOH 138 -12.098 22.1038 13.0318 1.00 0.00 WATR
+ATOM 841 HT HOH 138 -13.612 22.1038 13.0318 1.00 0.00 WATR
+ATOM 842 OT HOH 139 -10.392 21.5179 15.4951 1.00 0.00 WATR
+ATOM 843 HT HOH 139 -9.6352 22.1038 15.4951 1.00 0.00 WATR
+ATOM 844 HT HOH 139 -11.149 22.1038 15.4951 1.00 0.00 WATR
+ATOM 845 OT HOH 140 -12.855 21.5179 17.9583 1.00 0.00 WATR
+ATOM 846 HT HOH 140 -12.098 22.1038 17.9583 1.00 0.00 WATR
+ATOM 847 HT HOH 140 -13.612 22.1038 17.9583 1.00 0.00 WATR
ATOM 848 OT HOH 141 -12.855 19.0547 20.4215 1.00 0.00 WATR
ATOM 849 HT HOH 141 -12.098 19.6406 20.4215 1.00 0.00 WATR
ATOM 850 HT HOH 141 -13.612 19.6406 20.4215 1.00 0.00 WATR
@@ -861,10 +861,10 @@ ATOM 856 HT HOH 143 -11.149 19.6406 22.8847 1.00 0.00 WATR
ATOM 857 OT HOH 144 -12.855 21.5179 22.8847 1.00 0.00 WATR
ATOM 858 HT HOH 144 -12.098 22.1038 22.8847 1.00 0.00 WATR
ATOM 859 HT HOH 144 -13.612 22.1038 22.8847 1.00 0.00 WATR
-ATOM 860 SOD ION 145 -12.855 19.0547 25.3479 1.00 0.00 SALT
-ATOM 861 OT HOH 146 -10.392 21.5179 25.3479 1.00 0.00 WATR
-ATOM 862 HT HOH 146 -9.6352 22.1038 25.3479 1.00 0.00 WATR
-ATOM 863 HT HOH 146 -11.149 22.1038 25.3479 1.00 0.00 WATR
+ATOM 860 OT HOH 145 -12.855 19.0547 25.3479 1.00 0.00 WATR
+ATOM 861 HT HOH 145 -12.098 19.6406 25.3479 1.00 0.00 WATR
+ATOM 862 HT HOH 145 -13.612 19.6406 25.3479 1.00 0.00 WATR
+ATOM 863 SOD ION 146 -10.392 21.5179 25.3479 1.00 0.00 SALT
ATOM 864 OT HOH 147 -10.392 19.0547 27.8111 1.00 0.00 WATR
ATOM 865 HT HOH 147 -9.6352 19.6406 27.8111 1.00 0.00 WATR
ATOM 866 HT HOH 147 -11.149 19.6406 27.8111 1.00 0.00 WATR
@@ -904,95 +904,95 @@ ATOM 899 HT HOH 158 -6.2227 2.39816 0.71587 1.00 0.00 WATR
ATOM 900 OT HOH 159 -5.4658 -0.6509 3.17907 1.00 0.00 WATR
ATOM 901 HT HOH 159 -4.7088 -0.0650 3.17907 1.00 0.00 WATR
ATOM 902 HT HOH 159 -6.2227 -0.0650 3.17907 1.00 0.00 WATR
-ATOM 903 SOD ION 160 -7.9290 1.81228 3.17907 1.00 0.00 SALT
-ATOM 904 OT HOH 161 -7.9290 -0.6509 5.64228 1.00 0.00 WATR
-ATOM 905 HT HOH 161 -7.1720 -0.0650 5.64228 1.00 0.00 WATR
-ATOM 906 HT HOH 161 -8.6859 -0.0650 5.64228 1.00 0.00 WATR
-ATOM 907 OT HOH 162 -5.4658 1.81228 5.64228 1.00 0.00 WATR
-ATOM 908 HT HOH 162 -4.7088 2.39816 5.64228 1.00 0.00 WATR
-ATOM 909 HT HOH 162 -6.2227 2.39816 5.64228 1.00 0.00 WATR
-ATOM 910 OT HOH 163 -5.4658 -0.6509 8.10548 1.00 0.00 WATR
-ATOM 911 HT HOH 163 -4.7088 -0.0650 8.10548 1.00 0.00 WATR
-ATOM 912 HT HOH 163 -6.2227 -0.0650 8.10548 1.00 0.00 WATR
-ATOM 913 OT HOH 164 -7.9290 -0.6509 10.5686 1.00 0.00 WATR
-ATOM 914 HT HOH 164 -7.1720 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 915 HT HOH 164 -8.6859 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 916 OT HOH 165 -5.4658 1.81228 10.5686 1.00 0.00 WATR
-ATOM 917 HT HOH 165 -4.7088 2.39816 10.5686 1.00 0.00 WATR
-ATOM 918 HT HOH 165 -6.2227 2.39816 10.5686 1.00 0.00 WATR
-ATOM 919 OT HOH 166 -5.4658 -0.6509 17.9583 1.00 0.00 WATR
-ATOM 920 HT HOH 166 -4.7088 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 921 HT HOH 166 -6.2227 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 922 OT HOH 167 -7.9290 1.81228 17.9583 1.00 0.00 WATR
-ATOM 923 HT HOH 167 -7.1720 2.39816 17.9583 1.00 0.00 WATR
-ATOM 924 HT HOH 167 -8.6859 2.39816 17.9583 1.00 0.00 WATR
-ATOM 925 OT HOH 168 -7.9290 -0.6509 20.4215 1.00 0.00 WATR
-ATOM 926 HT HOH 168 -7.1720 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 927 HT HOH 168 -8.6859 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 928 OT HOH 169 -5.4658 -0.6509 22.8847 1.00 0.00 WATR
-ATOM 929 HT HOH 169 -4.7088 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 930 HT HOH 169 -6.2227 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 931 OT HOH 170 -7.9290 1.81228 22.8847 1.00 0.00 WATR
-ATOM 932 HT HOH 170 -7.1720 2.39816 22.8847 1.00 0.00 WATR
-ATOM 933 HT HOH 170 -8.6859 2.39816 22.8847 1.00 0.00 WATR
-ATOM 934 OT HOH 171 -7.9290 -0.6509 25.3479 1.00 0.00 WATR
-ATOM 935 HT HOH 171 -7.1720 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 936 HT HOH 171 -8.6859 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 937 OT HOH 172 -5.4658 1.81228 25.3479 1.00 0.00 WATR
-ATOM 938 HT HOH 172 -4.7088 2.39816 25.3479 1.00 0.00 WATR
-ATOM 939 HT HOH 172 -6.2227 2.39816 25.3479 1.00 0.00 WATR
-ATOM 940 OT HOH 173 -5.4658 -0.6509 27.8111 1.00 0.00 WATR
-ATOM 941 HT HOH 173 -4.7088 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 942 HT HOH 173 -6.2227 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 943 OT HOH 174 -7.9290 1.81228 27.8111 1.00 0.00 WATR
-ATOM 944 HT HOH 174 -7.1720 2.39816 27.8111 1.00 0.00 WATR
-ATOM 945 HT HOH 174 -8.6859 2.39816 27.8111 1.00 0.00 WATR
-ATOM 946 OT HOH 175 -7.9290 -0.6509 30.2743 1.00 0.00 WATR
-ATOM 947 HT HOH 175 -7.1720 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 948 HT HOH 175 -8.6859 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 949 OT HOH 176 -5.4658 1.81228 30.2743 1.00 0.00 WATR
-ATOM 950 HT HOH 176 -4.7088 2.39816 30.2743 1.00 0.00 WATR
-ATOM 951 HT HOH 176 -6.2227 2.39816 30.2743 1.00 0.00 WATR
-ATOM 952 OT HOH 177 -5.4658 -0.6509 32.7375 1.00 0.00 WATR
-ATOM 953 HT HOH 177 -4.7088 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 954 HT HOH 177 -6.2227 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 955 OT HOH 178 -7.9290 1.81228 32.7375 1.00 0.00 WATR
-ATOM 956 HT HOH 178 -7.1720 2.39816 32.7375 1.00 0.00 WATR
-ATOM 957 HT HOH 178 -8.6859 2.39816 32.7375 1.00 0.00 WATR
-ATOM 958 SOD ION 179 -7.9290 4.27548 -4.2105 1.00 0.00 SALT
-ATOM 959 OT HOH 180 -5.4658 6.73869 -4.2105 1.00 0.00 WATR
-ATOM 960 HT HOH 180 -4.7088 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 961 HT HOH 180 -6.2227 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 962 OT HOH 181 -5.4658 4.27548 -1.7473 1.00 0.00 WATR
-ATOM 963 HT HOH 181 -4.7088 4.86136 -1.7473 1.00 0.00 WATR
-ATOM 964 HT HOH 181 -6.2227 4.86136 -1.7473 1.00 0.00 WATR
-ATOM 965 OT HOH 182 -7.9290 6.73869 -1.7473 1.00 0.00 WATR
-ATOM 966 HT HOH 182 -7.1720 7.32457 -1.7473 1.00 0.00 WATR
-ATOM 967 HT HOH 182 -8.6859 7.32457 -1.7473 1.00 0.00 WATR
-ATOM 968 OT HOH 183 -7.9290 4.27548 0.71587 1.00 0.00 WATR
-ATOM 969 HT HOH 183 -7.1720 4.86136 0.71587 1.00 0.00 WATR
-ATOM 970 HT HOH 183 -8.6859 4.86136 0.71587 1.00 0.00 WATR
-ATOM 971 OT HOH 184 -5.4658 6.73869 0.71587 1.00 0.00 WATR
-ATOM 972 HT HOH 184 -4.7088 7.32457 0.71587 1.00 0.00 WATR
-ATOM 973 HT HOH 184 -6.2227 7.32457 0.71587 1.00 0.00 WATR
-ATOM 974 OT HOH 185 -5.4658 4.27548 3.17907 1.00 0.00 WATR
-ATOM 975 HT HOH 185 -4.7088 4.86136 3.17907 1.00 0.00 WATR
-ATOM 976 HT HOH 185 -6.2227 4.86136 3.17907 1.00 0.00 WATR
-ATOM 977 OT HOH 186 -7.9290 6.73869 3.17907 1.00 0.00 WATR
-ATOM 978 HT HOH 186 -7.1720 7.32457 3.17907 1.00 0.00 WATR
-ATOM 979 HT HOH 186 -8.6859 7.32457 3.17907 1.00 0.00 WATR
-ATOM 980 OT HOH 187 -7.9290 4.27548 5.64228 1.00 0.00 WATR
-ATOM 981 HT HOH 187 -7.1720 4.86136 5.64228 1.00 0.00 WATR
-ATOM 982 HT HOH 187 -8.6859 4.86136 5.64228 1.00 0.00 WATR
-ATOM 983 OT HOH 188 -7.9290 6.73869 17.9583 1.00 0.00 WATR
-ATOM 984 HT HOH 188 -7.1720 7.32457 17.9583 1.00 0.00 WATR
-ATOM 985 HT HOH 188 -8.6859 7.32457 17.9583 1.00 0.00 WATR
-ATOM 986 OT HOH 189 -7.9290 4.27548 20.4215 1.00 0.00 WATR
-ATOM 987 HT HOH 189 -7.1720 4.86136 20.4215 1.00 0.00 WATR
-ATOM 988 HT HOH 189 -8.6859 4.86136 20.4215 1.00 0.00 WATR
-ATOM 989 OT HOH 190 -7.9290 4.27548 25.3479 1.00 0.00 WATR
-ATOM 990 HT HOH 190 -7.1720 4.86136 25.3479 1.00 0.00 WATR
-ATOM 991 HT HOH 190 -8.6859 4.86136 25.3479 1.00 0.00 WATR
+ATOM 903 OT HOH 160 -7.9290 1.81228 3.17907 1.00 0.00 WATR
+ATOM 904 HT HOH 160 -7.1720 2.39816 3.17907 1.00 0.00 WATR
+ATOM 905 HT HOH 160 -8.6859 2.39816 3.17907 1.00 0.00 WATR
+ATOM 906 OT HOH 161 -7.9290 -0.6509 5.64228 1.00 0.00 WATR
+ATOM 907 HT HOH 161 -7.1720 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 908 HT HOH 161 -8.6859 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 909 OT HOH 162 -5.4658 1.81228 5.64228 1.00 0.00 WATR
+ATOM 910 HT HOH 162 -4.7088 2.39816 5.64228 1.00 0.00 WATR
+ATOM 911 HT HOH 162 -6.2227 2.39816 5.64228 1.00 0.00 WATR
+ATOM 912 OT HOH 163 -5.4658 -0.6509 8.10548 1.00 0.00 WATR
+ATOM 913 HT HOH 163 -4.7088 -0.0650 8.10548 1.00 0.00 WATR
+ATOM 914 HT HOH 163 -6.2227 -0.0650 8.10548 1.00 0.00 WATR
+ATOM 915 OT HOH 164 -7.9290 -0.6509 10.5686 1.00 0.00 WATR
+ATOM 916 HT HOH 164 -7.1720 -0.0650 10.5686 1.00 0.00 WATR
+ATOM 917 HT HOH 164 -8.6859 -0.0650 10.5686 1.00 0.00 WATR
+ATOM 918 OT HOH 165 -5.4658 1.81228 10.5686 1.00 0.00 WATR
+ATOM 919 HT HOH 165 -4.7088 2.39816 10.5686 1.00 0.00 WATR
+ATOM 920 HT HOH 165 -6.2227 2.39816 10.5686 1.00 0.00 WATR
+ATOM 921 OT HOH 166 -5.4658 -0.6509 17.9583 1.00 0.00 WATR
+ATOM 922 HT HOH 166 -4.7088 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 923 HT HOH 166 -6.2227 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 924 OT HOH 167 -7.9290 1.81228 17.9583 1.00 0.00 WATR
+ATOM 925 HT HOH 167 -7.1720 2.39816 17.9583 1.00 0.00 WATR
+ATOM 926 HT HOH 167 -8.6859 2.39816 17.9583 1.00 0.00 WATR
+ATOM 927 OT HOH 168 -7.9290 -0.6509 20.4215 1.00 0.00 WATR
+ATOM 928 HT HOH 168 -7.1720 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 929 HT HOH 168 -8.6859 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 930 OT HOH 169 -5.4658 -0.6509 22.8847 1.00 0.00 WATR
+ATOM 931 HT HOH 169 -4.7088 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 932 HT HOH 169 -6.2227 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 933 OT HOH 170 -7.9290 1.81228 22.8847 1.00 0.00 WATR
+ATOM 934 HT HOH 170 -7.1720 2.39816 22.8847 1.00 0.00 WATR
+ATOM 935 HT HOH 170 -8.6859 2.39816 22.8847 1.00 0.00 WATR
+ATOM 936 OT HOH 171 -7.9290 -0.6509 25.3479 1.00 0.00 WATR
+ATOM 937 HT HOH 171 -7.1720 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 938 HT HOH 171 -8.6859 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 939 OT HOH 172 -5.4658 1.81228 25.3479 1.00 0.00 WATR
+ATOM 940 HT HOH 172 -4.7088 2.39816 25.3479 1.00 0.00 WATR
+ATOM 941 HT HOH 172 -6.2227 2.39816 25.3479 1.00 0.00 WATR
+ATOM 942 OT HOH 173 -5.4658 -0.6509 27.8111 1.00 0.00 WATR
+ATOM 943 HT HOH 173 -4.7088 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 944 HT HOH 173 -6.2227 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 945 OT HOH 174 -7.9290 1.81228 27.8111 1.00 0.00 WATR
+ATOM 946 HT HOH 174 -7.1720 2.39816 27.8111 1.00 0.00 WATR
+ATOM 947 HT HOH 174 -8.6859 2.39816 27.8111 1.00 0.00 WATR
+ATOM 948 OT HOH 175 -7.9290 -0.6509 30.2743 1.00 0.00 WATR
+ATOM 949 HT HOH 175 -7.1720 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 950 HT HOH 175 -8.6859 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 951 OT HOH 176 -5.4658 1.81228 30.2743 1.00 0.00 WATR
+ATOM 952 HT HOH 176 -4.7088 2.39816 30.2743 1.00 0.00 WATR
+ATOM 953 HT HOH 176 -6.2227 2.39816 30.2743 1.00 0.00 WATR
+ATOM 954 OT HOH 177 -5.4658 -0.6509 32.7375 1.00 0.00 WATR
+ATOM 955 HT HOH 177 -4.7088 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 956 HT HOH 177 -6.2227 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 957 OT HOH 178 -7.9290 1.81228 32.7375 1.00 0.00 WATR
+ATOM 958 HT HOH 178 -7.1720 2.39816 32.7375 1.00 0.00 WATR
+ATOM 959 HT HOH 178 -8.6859 2.39816 32.7375 1.00 0.00 WATR
+ATOM 960 OT HOH 179 -7.9290 4.27548 -4.2105 1.00 0.00 WATR
+ATOM 961 HT HOH 179 -7.1720 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 962 HT HOH 179 -8.6859 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 963 OT HOH 180 -5.4658 6.73869 -4.2105 1.00 0.00 WATR
+ATOM 964 HT HOH 180 -4.7088 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 965 HT HOH 180 -6.2227 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 966 OT HOH 181 -5.4658 4.27548 -1.7473 1.00 0.00 WATR
+ATOM 967 HT HOH 181 -4.7088 4.86136 -1.7473 1.00 0.00 WATR
+ATOM 968 HT HOH 181 -6.2227 4.86136 -1.7473 1.00 0.00 WATR
+ATOM 969 OT HOH 182 -7.9290 6.73869 -1.7473 1.00 0.00 WATR
+ATOM 970 HT HOH 182 -7.1720 7.32457 -1.7473 1.00 0.00 WATR
+ATOM 971 HT HOH 182 -8.6859 7.32457 -1.7473 1.00 0.00 WATR
+ATOM 972 OT HOH 183 -7.9290 4.27548 0.71587 1.00 0.00 WATR
+ATOM 973 HT HOH 183 -7.1720 4.86136 0.71587 1.00 0.00 WATR
+ATOM 974 HT HOH 183 -8.6859 4.86136 0.71587 1.00 0.00 WATR
+ATOM 975 OT HOH 184 -5.4658 6.73869 0.71587 1.00 0.00 WATR
+ATOM 976 HT HOH 184 -4.7088 7.32457 0.71587 1.00 0.00 WATR
+ATOM 977 HT HOH 184 -6.2227 7.32457 0.71587 1.00 0.00 WATR
+ATOM 978 OT HOH 185 -5.4658 4.27548 3.17907 1.00 0.00 WATR
+ATOM 979 HT HOH 185 -4.7088 4.86136 3.17907 1.00 0.00 WATR
+ATOM 980 HT HOH 185 -6.2227 4.86136 3.17907 1.00 0.00 WATR
+ATOM 981 OT HOH 186 -7.9290 6.73869 3.17907 1.00 0.00 WATR
+ATOM 982 HT HOH 186 -7.1720 7.32457 3.17907 1.00 0.00 WATR
+ATOM 983 HT HOH 186 -8.6859 7.32457 3.17907 1.00 0.00 WATR
+ATOM 984 SOD ION 187 -7.9290 4.27548 5.64228 1.00 0.00 SALT
+ATOM 985 OT HOH 188 -7.9290 6.73869 17.9583 1.00 0.00 WATR
+ATOM 986 HT HOH 188 -7.1720 7.32457 17.9583 1.00 0.00 WATR
+ATOM 987 HT HOH 188 -8.6859 7.32457 17.9583 1.00 0.00 WATR
+ATOM 988 OT HOH 189 -7.9290 4.27548 20.4215 1.00 0.00 WATR
+ATOM 989 HT HOH 189 -7.1720 4.86136 20.4215 1.00 0.00 WATR
+ATOM 990 HT HOH 189 -8.6859 4.86136 20.4215 1.00 0.00 WATR
+ATOM 991 SOD ION 190 -7.9290 4.27548 25.3479 1.00 0.00 SALT
ATOM 992 OT HOH 191 -5.4658 4.27548 27.8111 1.00 0.00 WATR
ATOM 993 HT HOH 191 -4.7088 4.86136 27.8111 1.00 0.00 WATR
ATOM 994 HT HOH 191 -6.2227 4.86136 27.8111 1.00 0.00 WATR
@@ -1038,64 +1038,64 @@ ATOM 1033 HT HOH 204 -8.6859 17.1773 27.8111 1.00 0.00 WATR
ATOM 1034 OT HOH 205 -7.9290 14.1283 30.2743 1.00 0.00 WATR
ATOM 1035 HT HOH 205 -7.1720 14.7141 30.2743 1.00 0.00 WATR
ATOM 1036 HT HOH 205 -8.6859 14.7141 30.2743 1.00 0.00 WATR
-ATOM 1037 SOD ION 206 -5.4658 16.5915 30.2743 1.00 0.00 SALT
-ATOM 1038 OT HOH 207 -7.9290 16.5915 32.7375 1.00 0.00 WATR
-ATOM 1039 HT HOH 207 -7.1720 17.1773 32.7375 1.00 0.00 WATR
-ATOM 1040 HT HOH 207 -8.6859 17.1773 32.7375 1.00 0.00 WATR
-ATOM 1041 OT HOH 208 -7.9290 19.0547 -4.2105 1.00 0.00 WATR
-ATOM 1042 HT HOH 208 -7.1720 19.6406 -4.2105 1.00 0.00 WATR
-ATOM 1043 HT HOH 208 -8.6859 19.6406 -4.2105 1.00 0.00 WATR
-ATOM 1044 OT HOH 209 -5.4658 21.5179 -4.2105 1.00 0.00 WATR
-ATOM 1045 HT HOH 209 -4.7088 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1046 HT HOH 209 -6.2227 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1047 OT HOH 210 -7.9290 21.5179 -1.7473 1.00 0.00 WATR
-ATOM 1048 HT HOH 210 -7.1720 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1049 HT HOH 210 -8.6859 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1050 OT HOH 211 -7.9290 21.5179 3.17907 1.00 0.00 WATR
-ATOM 1051 HT HOH 211 -7.1720 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1052 HT HOH 211 -8.6859 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1053 OT HOH 212 -7.9290 19.0547 5.64228 1.00 0.00 WATR
-ATOM 1054 HT HOH 212 -7.1720 19.6406 5.64228 1.00 0.00 WATR
-ATOM 1055 HT HOH 212 -8.6859 19.6406 5.64228 1.00 0.00 WATR
-ATOM 1056 OT HOH 213 -5.4658 21.5179 5.64228 1.00 0.00 WATR
-ATOM 1057 HT HOH 213 -4.7088 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1058 HT HOH 213 -6.2227 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1059 OT HOH 214 -7.9290 21.5179 8.10548 1.00 0.00 WATR
-ATOM 1060 HT HOH 214 -7.1720 22.1038 8.10548 1.00 0.00 WATR
-ATOM 1061 HT HOH 214 -8.6859 22.1038 8.10548 1.00 0.00 WATR
-ATOM 1062 OT HOH 215 -5.4658 21.5179 20.4215 1.00 0.00 WATR
-ATOM 1063 HT HOH 215 -4.7088 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1064 HT HOH 215 -6.2227 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1065 OT HOH 216 -7.9290 21.5179 22.8847 1.00 0.00 WATR
-ATOM 1066 HT HOH 216 -7.1720 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1067 HT HOH 216 -8.6859 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1068 OT HOH 217 -5.4658 21.5179 25.3479 1.00 0.00 WATR
-ATOM 1069 HT HOH 217 -4.7088 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1070 HT HOH 217 -6.2227 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1071 OT HOH 218 -5.4658 19.0547 27.8111 1.00 0.00 WATR
-ATOM 1072 HT HOH 218 -4.7088 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1073 HT HOH 218 -6.2227 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1074 OT HOH 219 -7.9290 21.5179 27.8111 1.00 0.00 WATR
-ATOM 1075 HT HOH 219 -7.1720 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1076 HT HOH 219 -8.6859 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1077 OT HOH 220 -7.9290 19.0547 30.2743 1.00 0.00 WATR
-ATOM 1078 HT HOH 220 -7.1720 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1079 HT HOH 220 -8.6859 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1080 OT HOH 221 -5.4658 21.5179 30.2743 1.00 0.00 WATR
-ATOM 1081 HT HOH 221 -4.7088 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1082 HT HOH 221 -6.2227 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1083 OT HOH 222 -5.4658 19.0547 32.7375 1.00 0.00 WATR
-ATOM 1084 HT HOH 222 -4.7088 19.6406 32.7375 1.00 0.00 WATR
-ATOM 1085 HT HOH 222 -6.2227 19.6406 32.7375 1.00 0.00 WATR
-ATOM 1086 OT HOH 223 -7.9290 21.5179 32.7375 1.00 0.00 WATR
-ATOM 1087 HT HOH 223 -7.1720 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1088 HT HOH 223 -8.6859 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1089 OT HOH 224 -3.0026 -0.6509 -4.2105 1.00 0.00 WATR
-ATOM 1090 HT HOH 224 -2.2456 -0.0650 -4.2105 1.00 0.00 WATR
-ATOM 1091 HT HOH 224 -3.7595 -0.0650 -4.2105 1.00 0.00 WATR
-ATOM 1092 OT HOH 225 -0.5393 1.81228 -4.2105 1.00 0.00 WATR
-ATOM 1093 HT HOH 225 0.21755 2.39816 -4.2105 1.00 0.00 WATR
-ATOM 1094 HT HOH 225 -1.2963 2.39816 -4.2105 1.00 0.00 WATR
+ATOM 1037 OT HOH 206 -5.4658 16.5915 30.2743 1.00 0.00 WATR
+ATOM 1038 HT HOH 206 -4.7088 17.1773 30.2743 1.00 0.00 WATR
+ATOM 1039 HT HOH 206 -6.2227 17.1773 30.2743 1.00 0.00 WATR
+ATOM 1040 OT HOH 207 -7.9290 16.5915 32.7375 1.00 0.00 WATR
+ATOM 1041 HT HOH 207 -7.1720 17.1773 32.7375 1.00 0.00 WATR
+ATOM 1042 HT HOH 207 -8.6859 17.1773 32.7375 1.00 0.00 WATR
+ATOM 1043 OT HOH 208 -7.9290 19.0547 -4.2105 1.00 0.00 WATR
+ATOM 1044 HT HOH 208 -7.1720 19.6406 -4.2105 1.00 0.00 WATR
+ATOM 1045 HT HOH 208 -8.6859 19.6406 -4.2105 1.00 0.00 WATR
+ATOM 1046 OT HOH 209 -5.4658 21.5179 -4.2105 1.00 0.00 WATR
+ATOM 1047 HT HOH 209 -4.7088 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1048 HT HOH 209 -6.2227 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1049 OT HOH 210 -7.9290 21.5179 -1.7473 1.00 0.00 WATR
+ATOM 1050 HT HOH 210 -7.1720 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1051 HT HOH 210 -8.6859 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1052 OT HOH 211 -7.9290 21.5179 3.17907 1.00 0.00 WATR
+ATOM 1053 HT HOH 211 -7.1720 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1054 HT HOH 211 -8.6859 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1055 OT HOH 212 -7.9290 19.0547 5.64228 1.00 0.00 WATR
+ATOM 1056 HT HOH 212 -7.1720 19.6406 5.64228 1.00 0.00 WATR
+ATOM 1057 HT HOH 212 -8.6859 19.6406 5.64228 1.00 0.00 WATR
+ATOM 1058 OT HOH 213 -5.4658 21.5179 5.64228 1.00 0.00 WATR
+ATOM 1059 HT HOH 213 -4.7088 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1060 HT HOH 213 -6.2227 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1061 OT HOH 214 -7.9290 21.5179 8.10548 1.00 0.00 WATR
+ATOM 1062 HT HOH 214 -7.1720 22.1038 8.10548 1.00 0.00 WATR
+ATOM 1063 HT HOH 214 -8.6859 22.1038 8.10548 1.00 0.00 WATR
+ATOM 1064 OT HOH 215 -5.4658 21.5179 20.4215 1.00 0.00 WATR
+ATOM 1065 HT HOH 215 -4.7088 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1066 HT HOH 215 -6.2227 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1067 OT HOH 216 -7.9290 21.5179 22.8847 1.00 0.00 WATR
+ATOM 1068 HT HOH 216 -7.1720 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1069 HT HOH 216 -8.6859 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1070 OT HOH 217 -5.4658 21.5179 25.3479 1.00 0.00 WATR
+ATOM 1071 HT HOH 217 -4.7088 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1072 HT HOH 217 -6.2227 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1073 OT HOH 218 -5.4658 19.0547 27.8111 1.00 0.00 WATR
+ATOM 1074 HT HOH 218 -4.7088 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1075 HT HOH 218 -6.2227 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1076 OT HOH 219 -7.9290 21.5179 27.8111 1.00 0.00 WATR
+ATOM 1077 HT HOH 219 -7.1720 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1078 HT HOH 219 -8.6859 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1079 OT HOH 220 -7.9290 19.0547 30.2743 1.00 0.00 WATR
+ATOM 1080 HT HOH 220 -7.1720 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1081 HT HOH 220 -8.6859 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1082 OT HOH 221 -5.4658 21.5179 30.2743 1.00 0.00 WATR
+ATOM 1083 HT HOH 221 -4.7088 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1084 HT HOH 221 -6.2227 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1085 OT HOH 222 -5.4658 19.0547 32.7375 1.00 0.00 WATR
+ATOM 1086 HT HOH 222 -4.7088 19.6406 32.7375 1.00 0.00 WATR
+ATOM 1087 HT HOH 222 -6.2227 19.6406 32.7375 1.00 0.00 WATR
+ATOM 1088 OT HOH 223 -7.9290 21.5179 32.7375 1.00 0.00 WATR
+ATOM 1089 HT HOH 223 -7.1720 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1090 HT HOH 223 -8.6859 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1091 OT HOH 224 -3.0026 -0.6509 -4.2105 1.00 0.00 WATR
+ATOM 1092 HT HOH 224 -2.2456 -0.0650 -4.2105 1.00 0.00 WATR
+ATOM 1093 HT HOH 224 -3.7595 -0.0650 -4.2105 1.00 0.00 WATR
+ATOM 1094 SOD ION 225 -0.5393 1.81228 -4.2105 1.00 0.00 SALT
ATOM 1095 OT HOH 226 -0.5393 -0.6509 -1.7473 1.00 0.00 WATR
ATOM 1096 HT HOH 226 0.21755 -0.0650 -1.7473 1.00 0.00 WATR
ATOM 1097 HT HOH 226 -1.2963 -0.0650 -1.7473 1.00 0.00 WATR
@@ -1126,468 +1126,468 @@ ATOM 1121 HT HOH 234 -1.2963 -0.0650 8.10548 1.00 0.00 WATR
ATOM 1122 OT HOH 235 -3.0026 1.81228 8.10548 1.00 0.00 WATR
ATOM 1123 HT HOH 235 -2.2456 2.39816 8.10548 1.00 0.00 WATR
ATOM 1124 HT HOH 235 -3.7595 2.39816 8.10548 1.00 0.00 WATR
-ATOM 1125 OT HOH 236 -3.0026 -0.6509 10.5686 1.00 0.00 WATR
-ATOM 1126 HT HOH 236 -2.2456 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 1127 HT HOH 236 -3.7595 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 1128 OT HOH 237 -0.5393 1.81228 10.5686 1.00 0.00 WATR
-ATOM 1129 HT HOH 237 0.21755 2.39816 10.5686 1.00 0.00 WATR
-ATOM 1130 HT HOH 237 -1.2963 2.39816 10.5686 1.00 0.00 WATR
-ATOM 1131 OT HOH 238 -0.5393 -0.6509 13.0318 1.00 0.00 WATR
-ATOM 1132 HT HOH 238 0.21755 -0.0650 13.0318 1.00 0.00 WATR
-ATOM 1133 HT HOH 238 -1.2963 -0.0650 13.0318 1.00 0.00 WATR
-ATOM 1134 OT HOH 239 -0.5393 -0.6509 17.9583 1.00 0.00 WATR
-ATOM 1135 HT HOH 239 0.21755 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 1136 HT HOH 239 -1.2963 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 1137 OT HOH 240 -3.0026 -0.6509 20.4215 1.00 0.00 WATR
-ATOM 1138 HT HOH 240 -2.2456 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 1139 HT HOH 240 -3.7595 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 1140 OT HOH 241 -0.5393 -0.6509 22.8847 1.00 0.00 WATR
-ATOM 1141 HT HOH 241 0.21755 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 1142 HT HOH 241 -1.2963 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 1143 OT HOH 242 -3.0026 1.81228 22.8847 1.00 0.00 WATR
-ATOM 1144 HT HOH 242 -2.2456 2.39816 22.8847 1.00 0.00 WATR
-ATOM 1145 HT HOH 242 -3.7595 2.39816 22.8847 1.00 0.00 WATR
-ATOM 1146 OT HOH 243 -3.0026 -0.6509 25.3479 1.00 0.00 WATR
-ATOM 1147 HT HOH 243 -2.2456 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 1148 HT HOH 243 -3.7595 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 1149 OT HOH 244 -0.5393 1.81228 25.3479 1.00 0.00 WATR
-ATOM 1150 HT HOH 244 0.21755 2.39816 25.3479 1.00 0.00 WATR
-ATOM 1151 HT HOH 244 -1.2963 2.39816 25.3479 1.00 0.00 WATR
-ATOM 1152 OT HOH 245 -0.5393 -0.6509 27.8111 1.00 0.00 WATR
-ATOM 1153 HT HOH 245 0.21755 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 1154 HT HOH 245 -1.2963 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 1155 OT HOH 246 -3.0026 1.81228 27.8111 1.00 0.00 WATR
-ATOM 1156 HT HOH 246 -2.2456 2.39816 27.8111 1.00 0.00 WATR
-ATOM 1157 HT HOH 246 -3.7595 2.39816 27.8111 1.00 0.00 WATR
-ATOM 1158 OT HOH 247 -3.0026 -0.6509 30.2743 1.00 0.00 WATR
-ATOM 1159 HT HOH 247 -2.2456 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 1160 HT HOH 247 -3.7595 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 1161 OT HOH 248 -0.5393 1.81228 30.2743 1.00 0.00 WATR
-ATOM 1162 HT HOH 248 0.21755 2.39816 30.2743 1.00 0.00 WATR
-ATOM 1163 HT HOH 248 -1.2963 2.39816 30.2743 1.00 0.00 WATR
-ATOM 1164 OT HOH 249 -0.5393 -0.6509 32.7375 1.00 0.00 WATR
-ATOM 1165 HT HOH 249 0.21755 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 1166 HT HOH 249 -1.2963 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 1167 OT HOH 250 -3.0026 1.81228 32.7375 1.00 0.00 WATR
-ATOM 1168 HT HOH 250 -2.2456 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1169 HT HOH 250 -3.7595 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1170 OT HOH 251 -3.0026 4.27548 -4.2105 1.00 0.00 WATR
-ATOM 1171 HT HOH 251 -2.2456 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 1172 HT HOH 251 -3.7595 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 1173 OT HOH 252 -0.5393 6.73869 -4.2105 1.00 0.00 WATR
-ATOM 1174 HT HOH 252 0.21755 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1175 HT HOH 252 -1.2963 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1176 OT HOH 253 -3.0026 4.27548 0.71587 1.00 0.00 WATR
-ATOM 1177 HT HOH 253 -2.2456 4.86136 0.71587 1.00 0.00 WATR
-ATOM 1178 HT HOH 253 -3.7595 4.86136 0.71587 1.00 0.00 WATR
-ATOM 1179 OT HOH 254 -3.0026 4.27548 5.64228 1.00 0.00 WATR
-ATOM 1180 HT HOH 254 -2.2456 4.86136 5.64228 1.00 0.00 WATR
-ATOM 1181 HT HOH 254 -3.7595 4.86136 5.64228 1.00 0.00 WATR
-ATOM 1182 OT HOH 255 -0.5393 4.27548 8.10548 1.00 0.00 WATR
-ATOM 1183 HT HOH 255 0.21755 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1184 HT HOH 255 -1.2963 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1185 OT HOH 256 -3.0026 4.27548 10.5686 1.00 0.00 WATR
-ATOM 1186 HT HOH 256 -2.2456 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1187 HT HOH 256 -3.7595 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1188 OT HOH 257 -0.5393 4.27548 13.0318 1.00 0.00 WATR
-ATOM 1189 HT HOH 257 0.21755 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1190 HT HOH 257 -1.2963 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1191 OT HOH 258 -0.5393 4.27548 27.8111 1.00 0.00 WATR
-ATOM 1192 HT HOH 258 0.21755 4.86136 27.8111 1.00 0.00 WATR
-ATOM 1193 HT HOH 258 -1.2963 4.86136 27.8111 1.00 0.00 WATR
-ATOM 1194 OT HOH 259 -3.0026 4.27548 30.2743 1.00 0.00 WATR
-ATOM 1195 HT HOH 259 -2.2456 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1196 HT HOH 259 -3.7595 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1197 OT HOH 260 -0.5393 6.73869 30.2743 1.00 0.00 WATR
-ATOM 1198 HT HOH 260 0.21755 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1199 HT HOH 260 -1.2963 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1200 OT HOH 261 -0.5393 4.27548 32.7375 1.00 0.00 WATR
-ATOM 1201 HT HOH 261 0.21755 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1202 HT HOH 261 -1.2963 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1203 OT HOH 262 -3.0026 6.73869 32.7375 1.00 0.00 WATR
-ATOM 1204 HT HOH 262 -2.2456 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1205 HT HOH 262 -3.7595 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1206 OT HOH 263 -0.5393 9.20189 32.7375 1.00 0.00 WATR
-ATOM 1207 HT HOH 263 0.21755 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1208 HT HOH 263 -1.2963 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1209 OT HOH 264 -0.5393 21.5179 -4.2105 1.00 0.00 WATR
-ATOM 1210 HT HOH 264 0.21755 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1211 HT HOH 264 -1.2963 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1212 OT HOH 265 -3.0026 21.5179 -1.7473 1.00 0.00 WATR
-ATOM 1213 HT HOH 265 -2.2456 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1214 HT HOH 265 -3.7595 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1215 OT HOH 266 -0.5393 21.5179 0.71587 1.00 0.00 WATR
-ATOM 1216 HT HOH 266 0.21755 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1217 HT HOH 266 -1.2963 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1218 OT HOH 267 -0.5393 19.0547 3.17907 1.00 0.00 WATR
-ATOM 1219 HT HOH 267 0.21755 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1220 HT HOH 267 -1.2963 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1221 OT HOH 268 -3.0026 21.5179 3.17907 1.00 0.00 WATR
-ATOM 1222 HT HOH 268 -2.2456 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1223 HT HOH 268 -3.7595 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1224 OT HOH 269 -3.0026 19.0547 5.64228 1.00 0.00 WATR
-ATOM 1225 HT HOH 269 -2.2456 19.6406 5.64228 1.00 0.00 WATR
-ATOM 1226 HT HOH 269 -3.7595 19.6406 5.64228 1.00 0.00 WATR
-ATOM 1227 OT HOH 270 -0.5393 21.5179 5.64228 1.00 0.00 WATR
-ATOM 1228 HT HOH 270 0.21755 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1229 HT HOH 270 -1.2963 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1230 OT HOH 271 -0.5393 21.5179 15.4951 1.00 0.00 WATR
-ATOM 1231 HT HOH 271 0.21755 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1232 HT HOH 271 -1.2963 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1233 OT HOH 272 -3.0026 21.5179 17.9583 1.00 0.00 WATR
-ATOM 1234 HT HOH 272 -2.2456 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1235 HT HOH 272 -3.7595 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1236 OT HOH 273 -0.5393 21.5179 20.4215 1.00 0.00 WATR
-ATOM 1237 HT HOH 273 0.21755 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1238 HT HOH 273 -1.2963 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1239 OT HOH 274 -0.5393 19.0547 22.8847 1.00 0.00 WATR
-ATOM 1240 HT HOH 274 0.21755 19.6406 22.8847 1.00 0.00 WATR
-ATOM 1241 HT HOH 274 -1.2963 19.6406 22.8847 1.00 0.00 WATR
-ATOM 1242 OT HOH 275 -3.0026 21.5179 22.8847 1.00 0.00 WATR
-ATOM 1243 HT HOH 275 -2.2456 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1244 HT HOH 275 -3.7595 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1245 OT HOH 276 -0.5393 21.5179 25.3479 1.00 0.00 WATR
-ATOM 1246 HT HOH 276 0.21755 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1247 HT HOH 276 -1.2963 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1248 OT HOH 277 -0.5393 19.0547 27.8111 1.00 0.00 WATR
-ATOM 1249 HT HOH 277 0.21755 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1250 HT HOH 277 -1.2963 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1251 OT HOH 278 -3.0026 21.5179 27.8111 1.00 0.00 WATR
-ATOM 1252 HT HOH 278 -2.2456 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1253 HT HOH 278 -3.7595 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1254 OT HOH 279 -3.0026 19.0547 30.2743 1.00 0.00 WATR
-ATOM 1255 HT HOH 279 -2.2456 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1256 HT HOH 279 -3.7595 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1257 OT HOH 280 -0.5393 21.5179 30.2743 1.00 0.00 WATR
-ATOM 1258 HT HOH 280 0.21755 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1259 HT HOH 280 -1.2963 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1260 SOD ION 281 -0.5393 19.0547 32.7375 1.00 0.00 SALT
-ATOM 1261 OT HOH 282 -3.0026 21.5179 32.7375 1.00 0.00 WATR
-ATOM 1262 HT HOH 282 -2.2456 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1263 HT HOH 282 -3.7595 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1264 OT HOH 283 1.92380 -0.6509 -4.2105 1.00 0.00 WATR
-ATOM 1265 HT HOH 283 2.68075 -0.0650 -4.2105 1.00 0.00 WATR
-ATOM 1266 HT HOH 283 1.16685 -0.0650 -4.2105 1.00 0.00 WATR
-ATOM 1267 OT HOH 284 1.92380 1.81228 3.17907 1.00 0.00 WATR
-ATOM 1268 HT HOH 284 2.68075 2.39816 3.17907 1.00 0.00 WATR
-ATOM 1269 HT HOH 284 1.16685 2.39816 3.17907 1.00 0.00 WATR
-ATOM 1270 OT HOH 285 1.92380 -0.6509 5.64228 1.00 0.00 WATR
-ATOM 1271 HT HOH 285 2.68075 -0.0650 5.64228 1.00 0.00 WATR
-ATOM 1272 HT HOH 285 1.16685 -0.0650 5.64228 1.00 0.00 WATR
-ATOM 1273 OT HOH 286 4.38701 1.81228 5.64228 1.00 0.00 WATR
-ATOM 1274 HT HOH 286 5.14396 2.39816 5.64228 1.00 0.00 WATR
-ATOM 1275 HT HOH 286 3.63006 2.39816 5.64228 1.00 0.00 WATR
-ATOM 1276 OT HOH 287 4.38701 -0.6509 8.10548 1.00 0.00 WATR
-ATOM 1277 HT HOH 287 5.14396 -0.0650 8.10548 1.00 0.00 WATR
-ATOM 1278 HT HOH 287 3.63006 -0.0650 8.10548 1.00 0.00 WATR
-ATOM 1279 OT HOH 288 1.92380 1.81228 8.10548 1.00 0.00 WATR
-ATOM 1280 HT HOH 288 2.68075 2.39816 8.10548 1.00 0.00 WATR
-ATOM 1281 HT HOH 288 1.16685 2.39816 8.10548 1.00 0.00 WATR
-ATOM 1282 OT HOH 289 1.92380 -0.6509 10.5686 1.00 0.00 WATR
-ATOM 1283 HT HOH 289 2.68075 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 1284 HT HOH 289 1.16685 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 1285 OT HOH 290 4.38701 1.81228 10.5686 1.00 0.00 WATR
-ATOM 1286 HT HOH 290 5.14396 2.39816 10.5686 1.00 0.00 WATR
-ATOM 1287 HT HOH 290 3.63006 2.39816 10.5686 1.00 0.00 WATR
-ATOM 1288 OT HOH 291 4.38701 -0.6509 13.0318 1.00 0.00 WATR
-ATOM 1289 HT HOH 291 5.14396 -0.0650 13.0318 1.00 0.00 WATR
-ATOM 1290 HT HOH 291 3.63006 -0.0650 13.0318 1.00 0.00 WATR
-ATOM 1291 OT HOH 292 1.92380 1.81228 13.0318 1.00 0.00 WATR
-ATOM 1292 HT HOH 292 2.68075 2.39816 13.0318 1.00 0.00 WATR
-ATOM 1293 HT HOH 292 1.16685 2.39816 13.0318 1.00 0.00 WATR
-ATOM 1294 OT HOH 293 1.92380 -0.6509 15.4951 1.00 0.00 WATR
-ATOM 1295 HT HOH 293 2.68075 -0.0650 15.4951 1.00 0.00 WATR
-ATOM 1296 HT HOH 293 1.16685 -0.0650 15.4951 1.00 0.00 WATR
-ATOM 1297 OT HOH 294 4.38701 1.81228 15.4951 1.00 0.00 WATR
-ATOM 1298 HT HOH 294 5.14396 2.39816 15.4951 1.00 0.00 WATR
-ATOM 1299 HT HOH 294 3.63006 2.39816 15.4951 1.00 0.00 WATR
-ATOM 1300 OT HOH 295 4.38701 -0.6509 17.9583 1.00 0.00 WATR
-ATOM 1301 HT HOH 295 5.14396 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 1302 HT HOH 295 3.63006 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 1303 OT HOH 296 1.92380 -0.6509 20.4215 1.00 0.00 WATR
-ATOM 1304 HT HOH 296 2.68075 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 1305 HT HOH 296 1.16685 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 1306 OT HOH 297 4.38701 1.81228 20.4215 1.00 0.00 WATR
-ATOM 1307 HT HOH 297 5.14396 2.39816 20.4215 1.00 0.00 WATR
-ATOM 1308 HT HOH 297 3.63006 2.39816 20.4215 1.00 0.00 WATR
-ATOM 1309 OT HOH 298 4.38701 -0.6509 22.8847 1.00 0.00 WATR
-ATOM 1310 HT HOH 298 5.14396 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 1311 HT HOH 298 3.63006 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 1312 SOD ION 299 1.92380 1.81228 22.8847 1.00 0.00 SALT
-ATOM 1313 OT HOH 300 1.92380 -0.6509 25.3479 1.00 0.00 WATR
-ATOM 1314 HT HOH 300 2.68075 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 1315 HT HOH 300 1.16685 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 1316 OT HOH 301 4.38701 1.81228 25.3479 1.00 0.00 WATR
-ATOM 1317 HT HOH 301 5.14396 2.39816 25.3479 1.00 0.00 WATR
-ATOM 1318 HT HOH 301 3.63006 2.39816 25.3479 1.00 0.00 WATR
-ATOM 1319 OT HOH 302 4.38701 -0.6509 27.8111 1.00 0.00 WATR
-ATOM 1320 HT HOH 302 5.14396 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 1321 HT HOH 302 3.63006 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 1322 OT HOH 303 1.92380 1.81228 27.8111 1.00 0.00 WATR
-ATOM 1323 HT HOH 303 2.68075 2.39816 27.8111 1.00 0.00 WATR
-ATOM 1324 HT HOH 303 1.16685 2.39816 27.8111 1.00 0.00 WATR
-ATOM 1325 OT HOH 304 1.92380 -0.6509 30.2743 1.00 0.00 WATR
-ATOM 1326 HT HOH 304 2.68075 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 1327 HT HOH 304 1.16685 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 1328 OT HOH 305 4.38701 1.81228 30.2743 1.00 0.00 WATR
-ATOM 1329 HT HOH 305 5.14396 2.39816 30.2743 1.00 0.00 WATR
-ATOM 1330 HT HOH 305 3.63006 2.39816 30.2743 1.00 0.00 WATR
-ATOM 1331 OT HOH 306 4.38701 -0.6509 32.7375 1.00 0.00 WATR
-ATOM 1332 HT HOH 306 5.14396 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 1333 HT HOH 306 3.63006 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 1334 OT HOH 307 1.92380 1.81228 32.7375 1.00 0.00 WATR
-ATOM 1335 HT HOH 307 2.68075 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1336 HT HOH 307 1.16685 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1337 OT HOH 308 1.92380 4.27548 -4.2105 1.00 0.00 WATR
-ATOM 1338 HT HOH 308 2.68075 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 1339 HT HOH 308 1.16685 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 1340 OT HOH 309 4.38701 6.73869 -4.2105 1.00 0.00 WATR
-ATOM 1341 HT HOH 309 5.14396 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1342 HT HOH 309 3.63006 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1343 OT HOH 310 4.38701 4.27548 8.10548 1.00 0.00 WATR
-ATOM 1344 HT HOH 310 5.14396 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1345 HT HOH 310 3.63006 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1346 OT HOH 311 1.92380 6.73869 8.10548 1.00 0.00 WATR
-ATOM 1347 HT HOH 311 2.68075 7.32457 8.10548 1.00 0.00 WATR
-ATOM 1348 HT HOH 311 1.16685 7.32457 8.10548 1.00 0.00 WATR
-ATOM 1349 OT HOH 312 1.92380 4.27548 10.5686 1.00 0.00 WATR
-ATOM 1350 HT HOH 312 2.68075 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1351 HT HOH 312 1.16685 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1352 OT HOH 313 4.38701 6.73869 10.5686 1.00 0.00 WATR
-ATOM 1353 HT HOH 313 5.14396 7.32457 10.5686 1.00 0.00 WATR
-ATOM 1354 HT HOH 313 3.63006 7.32457 10.5686 1.00 0.00 WATR
-ATOM 1355 OT HOH 314 4.38701 4.27548 13.0318 1.00 0.00 WATR
-ATOM 1356 HT HOH 314 5.14396 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1357 HT HOH 314 3.63006 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1358 OT HOH 315 1.92380 6.73869 13.0318 1.00 0.00 WATR
-ATOM 1359 HT HOH 315 2.68075 7.32457 13.0318 1.00 0.00 WATR
-ATOM 1360 HT HOH 315 1.16685 7.32457 13.0318 1.00 0.00 WATR
-ATOM 1361 OT HOH 316 1.92380 4.27548 15.4951 1.00 0.00 WATR
-ATOM 1362 HT HOH 316 2.68075 4.86136 15.4951 1.00 0.00 WATR
-ATOM 1363 HT HOH 316 1.16685 4.86136 15.4951 1.00 0.00 WATR
-ATOM 1364 OT HOH 317 4.38701 6.73869 15.4951 1.00 0.00 WATR
-ATOM 1365 HT HOH 317 5.14396 7.32457 15.4951 1.00 0.00 WATR
-ATOM 1366 HT HOH 317 3.63006 7.32457 15.4951 1.00 0.00 WATR
-ATOM 1367 OT HOH 318 4.38701 4.27548 17.9583 1.00 0.00 WATR
-ATOM 1368 HT HOH 318 5.14396 4.86136 17.9583 1.00 0.00 WATR
-ATOM 1369 HT HOH 318 3.63006 4.86136 17.9583 1.00 0.00 WATR
-ATOM 1370 OT HOH 319 4.38701 6.73869 20.4215 1.00 0.00 WATR
-ATOM 1371 HT HOH 319 5.14396 7.32457 20.4215 1.00 0.00 WATR
-ATOM 1372 HT HOH 319 3.63006 7.32457 20.4215 1.00 0.00 WATR
-ATOM 1373 OT HOH 320 4.38701 4.27548 22.8847 1.00 0.00 WATR
-ATOM 1374 HT HOH 320 5.14396 4.86136 22.8847 1.00 0.00 WATR
-ATOM 1375 HT HOH 320 3.63006 4.86136 22.8847 1.00 0.00 WATR
-ATOM 1376 OT HOH 321 1.92380 4.27548 25.3479 1.00 0.00 WATR
-ATOM 1377 HT HOH 321 2.68075 4.86136 25.3479 1.00 0.00 WATR
-ATOM 1378 HT HOH 321 1.16685 4.86136 25.3479 1.00 0.00 WATR
-ATOM 1379 OT HOH 322 4.38701 6.73869 25.3479 1.00 0.00 WATR
-ATOM 1380 HT HOH 322 5.14396 7.32457 25.3479 1.00 0.00 WATR
-ATOM 1381 HT HOH 322 3.63006 7.32457 25.3479 1.00 0.00 WATR
-ATOM 1382 OT HOH 323 4.38701 4.27548 27.8111 1.00 0.00 WATR
-ATOM 1383 HT HOH 323 5.14396 4.86136 27.8111 1.00 0.00 WATR
-ATOM 1384 HT HOH 323 3.63006 4.86136 27.8111 1.00 0.00 WATR
-ATOM 1385 OT HOH 324 1.92380 6.73869 27.8111 1.00 0.00 WATR
-ATOM 1386 HT HOH 324 2.68075 7.32457 27.8111 1.00 0.00 WATR
-ATOM 1387 HT HOH 324 1.16685 7.32457 27.8111 1.00 0.00 WATR
-ATOM 1388 OT HOH 325 1.92380 4.27548 30.2743 1.00 0.00 WATR
-ATOM 1389 HT HOH 325 2.68075 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1390 HT HOH 325 1.16685 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1391 OT HOH 326 4.38701 6.73869 30.2743 1.00 0.00 WATR
-ATOM 1392 HT HOH 326 5.14396 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1393 HT HOH 326 3.63006 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1394 OT HOH 327 4.38701 4.27548 32.7375 1.00 0.00 WATR
-ATOM 1395 HT HOH 327 5.14396 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1396 HT HOH 327 3.63006 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1397 OT HOH 328 1.92380 6.73869 32.7375 1.00 0.00 WATR
-ATOM 1398 HT HOH 328 2.68075 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1399 HT HOH 328 1.16685 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1400 OT HOH 329 1.92380 9.20189 -4.2105 1.00 0.00 WATR
-ATOM 1401 HT HOH 329 2.68075 9.78777 -4.2105 1.00 0.00 WATR
-ATOM 1402 HT HOH 329 1.16685 9.78777 -4.2105 1.00 0.00 WATR
-ATOM 1403 OT HOH 330 4.38701 11.6651 -4.2105 1.00 0.00 WATR
-ATOM 1404 HT HOH 330 5.14396 12.2509 -4.2105 1.00 0.00 WATR
-ATOM 1405 HT HOH 330 3.63006 12.2509 -4.2105 1.00 0.00 WATR
-ATOM 1406 OT HOH 331 4.38701 9.20189 13.0318 1.00 0.00 WATR
-ATOM 1407 HT HOH 331 5.14396 9.78777 13.0318 1.00 0.00 WATR
-ATOM 1408 HT HOH 331 3.63006 9.78777 13.0318 1.00 0.00 WATR
-ATOM 1409 OT HOH 332 4.38701 11.6651 15.4951 1.00 0.00 WATR
-ATOM 1410 HT HOH 332 5.14396 12.2509 15.4951 1.00 0.00 WATR
-ATOM 1411 HT HOH 332 3.63006 12.2509 15.4951 1.00 0.00 WATR
-ATOM 1412 OT HOH 333 4.38701 9.20189 17.9583 1.00 0.00 WATR
-ATOM 1413 HT HOH 333 5.14396 9.78777 17.9583 1.00 0.00 WATR
-ATOM 1414 HT HOH 333 3.63006 9.78777 17.9583 1.00 0.00 WATR
-ATOM 1415 OT HOH 334 1.92380 11.6651 17.9583 1.00 0.00 WATR
-ATOM 1416 HT HOH 334 2.68075 12.2509 17.9583 1.00 0.00 WATR
-ATOM 1417 HT HOH 334 1.16685 12.2509 17.9583 1.00 0.00 WATR
-ATOM 1418 OT HOH 335 4.38701 11.6651 20.4215 1.00 0.00 WATR
-ATOM 1419 HT HOH 335 5.14396 12.2509 20.4215 1.00 0.00 WATR
-ATOM 1420 HT HOH 335 3.63006 12.2509 20.4215 1.00 0.00 WATR
-ATOM 1421 OT HOH 336 4.38701 9.20189 22.8847 1.00 0.00 WATR
-ATOM 1422 HT HOH 336 5.14396 9.78777 22.8847 1.00 0.00 WATR
-ATOM 1423 HT HOH 336 3.63006 9.78777 22.8847 1.00 0.00 WATR
-ATOM 1424 OT HOH 337 1.92380 11.6651 22.8847 1.00 0.00 WATR
-ATOM 1425 HT HOH 337 2.68075 12.2509 22.8847 1.00 0.00 WATR
-ATOM 1426 HT HOH 337 1.16685 12.2509 22.8847 1.00 0.00 WATR
-ATOM 1427 OT HOH 338 4.38701 11.6651 25.3479 1.00 0.00 WATR
-ATOM 1428 HT HOH 338 5.14396 12.2509 25.3479 1.00 0.00 WATR
-ATOM 1429 HT HOH 338 3.63006 12.2509 25.3479 1.00 0.00 WATR
-ATOM 1430 OT HOH 339 4.38701 9.20189 27.8111 1.00 0.00 WATR
-ATOM 1431 HT HOH 339 5.14396 9.78777 27.8111 1.00 0.00 WATR
-ATOM 1432 HT HOH 339 3.63006 9.78777 27.8111 1.00 0.00 WATR
-ATOM 1433 OT HOH 340 1.92380 9.20189 30.2743 1.00 0.00 WATR
-ATOM 1434 HT HOH 340 2.68075 9.78777 30.2743 1.00 0.00 WATR
-ATOM 1435 HT HOH 340 1.16685 9.78777 30.2743 1.00 0.00 WATR
-ATOM 1436 OT HOH 341 4.38701 11.6651 30.2743 1.00 0.00 WATR
-ATOM 1437 HT HOH 341 5.14396 12.2509 30.2743 1.00 0.00 WATR
-ATOM 1438 HT HOH 341 3.63006 12.2509 30.2743 1.00 0.00 WATR
-ATOM 1439 OT HOH 342 4.38701 9.20189 32.7375 1.00 0.00 WATR
-ATOM 1440 HT HOH 342 5.14396 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1441 HT HOH 342 3.63006 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1442 OT HOH 343 1.92380 11.6651 32.7375 1.00 0.00 WATR
-ATOM 1443 HT HOH 343 2.68075 12.2509 32.7375 1.00 0.00 WATR
-ATOM 1444 HT HOH 343 1.16685 12.2509 32.7375 1.00 0.00 WATR
-ATOM 1445 SOD ION 344 4.38701 16.5915 -4.2105 1.00 0.00 SALT
-ATOM 1446 OT HOH 345 4.38701 14.1283 -1.7473 1.00 0.00 WATR
-ATOM 1447 HT HOH 345 5.14396 14.7141 -1.7473 1.00 0.00 WATR
-ATOM 1448 HT HOH 345 3.63006 14.7141 -1.7473 1.00 0.00 WATR
-ATOM 1449 OT HOH 346 4.38701 16.5915 0.71587 1.00 0.00 WATR
-ATOM 1450 HT HOH 346 5.14396 17.1773 0.71587 1.00 0.00 WATR
-ATOM 1451 HT HOH 346 3.63006 17.1773 0.71587 1.00 0.00 WATR
-ATOM 1452 OT HOH 347 1.92380 16.5915 3.17907 1.00 0.00 WATR
-ATOM 1453 HT HOH 347 2.68075 17.1773 3.17907 1.00 0.00 WATR
-ATOM 1454 HT HOH 347 1.16685 17.1773 3.17907 1.00 0.00 WATR
-ATOM 1455 OT HOH 348 4.38701 16.5915 15.4951 1.00 0.00 WATR
-ATOM 1456 HT HOH 348 5.14396 17.1773 15.4951 1.00 0.00 WATR
-ATOM 1457 HT HOH 348 3.63006 17.1773 15.4951 1.00 0.00 WATR
-ATOM 1458 OT HOH 349 4.38701 14.1283 17.9583 1.00 0.00 WATR
-ATOM 1459 HT HOH 349 5.14396 14.7141 17.9583 1.00 0.00 WATR
-ATOM 1460 HT HOH 349 3.63006 14.7141 17.9583 1.00 0.00 WATR
-ATOM 1461 OT HOH 350 1.92380 16.5915 17.9583 1.00 0.00 WATR
-ATOM 1462 HT HOH 350 2.68075 17.1773 17.9583 1.00 0.00 WATR
-ATOM 1463 HT HOH 350 1.16685 17.1773 17.9583 1.00 0.00 WATR
-ATOM 1464 OT HOH 351 1.92380 14.1283 20.4215 1.00 0.00 WATR
-ATOM 1465 HT HOH 351 2.68075 14.7141 20.4215 1.00 0.00 WATR
-ATOM 1466 HT HOH 351 1.16685 14.7141 20.4215 1.00 0.00 WATR
-ATOM 1467 OT HOH 352 4.38701 16.5915 20.4215 1.00 0.00 WATR
-ATOM 1468 HT HOH 352 5.14396 17.1773 20.4215 1.00 0.00 WATR
-ATOM 1469 HT HOH 352 3.63006 17.1773 20.4215 1.00 0.00 WATR
-ATOM 1470 OT HOH 353 4.38701 14.1283 22.8847 1.00 0.00 WATR
-ATOM 1471 HT HOH 353 5.14396 14.7141 22.8847 1.00 0.00 WATR
-ATOM 1472 HT HOH 353 3.63006 14.7141 22.8847 1.00 0.00 WATR
-ATOM 1473 OT HOH 354 1.92380 16.5915 22.8847 1.00 0.00 WATR
-ATOM 1474 HT HOH 354 2.68075 17.1773 22.8847 1.00 0.00 WATR
-ATOM 1475 HT HOH 354 1.16685 17.1773 22.8847 1.00 0.00 WATR
-ATOM 1476 OT HOH 355 4.38701 16.5915 25.3479 1.00 0.00 WATR
-ATOM 1477 HT HOH 355 5.14396 17.1773 25.3479 1.00 0.00 WATR
-ATOM 1478 HT HOH 355 3.63006 17.1773 25.3479 1.00 0.00 WATR
-ATOM 1479 OT HOH 356 4.38701 14.1283 27.8111 1.00 0.00 WATR
-ATOM 1480 HT HOH 356 5.14396 14.7141 27.8111 1.00 0.00 WATR
-ATOM 1481 HT HOH 356 3.63006 14.7141 27.8111 1.00 0.00 WATR
-ATOM 1482 OT HOH 357 1.92380 16.5915 27.8111 1.00 0.00 WATR
-ATOM 1483 HT HOH 357 2.68075 17.1773 27.8111 1.00 0.00 WATR
-ATOM 1484 HT HOH 357 1.16685 17.1773 27.8111 1.00 0.00 WATR
-ATOM 1485 OT HOH 358 1.92380 14.1283 30.2743 1.00 0.00 WATR
-ATOM 1486 HT HOH 358 2.68075 14.7141 30.2743 1.00 0.00 WATR
-ATOM 1487 HT HOH 358 1.16685 14.7141 30.2743 1.00 0.00 WATR
-ATOM 1488 OT HOH 359 4.38701 16.5915 30.2743 1.00 0.00 WATR
-ATOM 1489 HT HOH 359 5.14396 17.1773 30.2743 1.00 0.00 WATR
-ATOM 1490 HT HOH 359 3.63006 17.1773 30.2743 1.00 0.00 WATR
-ATOM 1491 OT HOH 360 4.38701 14.1283 32.7375 1.00 0.00 WATR
-ATOM 1492 HT HOH 360 5.14396 14.7141 32.7375 1.00 0.00 WATR
-ATOM 1493 HT HOH 360 3.63006 14.7141 32.7375 1.00 0.00 WATR
-ATOM 1494 OT HOH 361 1.92380 16.5915 32.7375 1.00 0.00 WATR
-ATOM 1495 HT HOH 361 2.68075 17.1773 32.7375 1.00 0.00 WATR
-ATOM 1496 HT HOH 361 1.16685 17.1773 32.7375 1.00 0.00 WATR
-ATOM 1497 OT HOH 362 4.38701 21.5179 -4.2105 1.00 0.00 WATR
-ATOM 1498 HT HOH 362 5.14396 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1499 HT HOH 362 3.63006 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1500 SOD ION 363 4.38701 19.0547 -1.7473 1.00 0.00 SALT
-ATOM 1501 OT HOH 364 1.92380 21.5179 -1.7473 1.00 0.00 WATR
-ATOM 1502 HT HOH 364 2.68075 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1503 HT HOH 364 1.16685 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1504 OT HOH 365 1.92380 19.0547 0.71587 1.00 0.00 WATR
-ATOM 1505 HT HOH 365 2.68075 19.6406 0.71587 1.00 0.00 WATR
-ATOM 1506 HT HOH 365 1.16685 19.6406 0.71587 1.00 0.00 WATR
-ATOM 1507 OT HOH 366 4.38701 21.5179 0.71587 1.00 0.00 WATR
-ATOM 1508 HT HOH 366 5.14396 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1509 HT HOH 366 3.63006 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1510 OT HOH 367 4.38701 19.0547 3.17907 1.00 0.00 WATR
-ATOM 1511 HT HOH 367 5.14396 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1512 HT HOH 367 3.63006 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1513 OT HOH 368 1.92380 21.5179 3.17907 1.00 0.00 WATR
-ATOM 1514 HT HOH 368 2.68075 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1515 HT HOH 368 1.16685 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1516 OT HOH 369 4.38701 21.5179 5.64228 1.00 0.00 WATR
-ATOM 1517 HT HOH 369 5.14396 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1518 HT HOH 369 3.63006 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1519 OT HOH 370 4.38701 21.5179 10.5686 1.00 0.00 WATR
-ATOM 1520 HT HOH 370 5.14396 22.1038 10.5686 1.00 0.00 WATR
-ATOM 1521 HT HOH 370 3.63006 22.1038 10.5686 1.00 0.00 WATR
-ATOM 1522 OT HOH 371 4.38701 19.0547 13.0318 1.00 0.00 WATR
-ATOM 1523 HT HOH 371 5.14396 19.6406 13.0318 1.00 0.00 WATR
-ATOM 1524 HT HOH 371 3.63006 19.6406 13.0318 1.00 0.00 WATR
-ATOM 1525 OT HOH 372 1.92380 19.0547 15.4951 1.00 0.00 WATR
-ATOM 1526 HT HOH 372 2.68075 19.6406 15.4951 1.00 0.00 WATR
-ATOM 1527 HT HOH 372 1.16685 19.6406 15.4951 1.00 0.00 WATR
-ATOM 1528 OT HOH 373 4.38701 21.5179 15.4951 1.00 0.00 WATR
-ATOM 1529 HT HOH 373 5.14396 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1530 HT HOH 373 3.63006 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1531 OT HOH 374 4.38701 19.0547 17.9583 1.00 0.00 WATR
-ATOM 1532 HT HOH 374 5.14396 19.6406 17.9583 1.00 0.00 WATR
-ATOM 1533 HT HOH 374 3.63006 19.6406 17.9583 1.00 0.00 WATR
-ATOM 1534 OT HOH 375 1.92380 21.5179 17.9583 1.00 0.00 WATR
-ATOM 1535 HT HOH 375 2.68075 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1536 HT HOH 375 1.16685 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1537 OT HOH 376 1.92380 19.0547 20.4215 1.00 0.00 WATR
-ATOM 1538 HT HOH 376 2.68075 19.6406 20.4215 1.00 0.00 WATR
-ATOM 1539 HT HOH 376 1.16685 19.6406 20.4215 1.00 0.00 WATR
-ATOM 1540 OT HOH 377 4.38701 21.5179 20.4215 1.00 0.00 WATR
-ATOM 1541 HT HOH 377 5.14396 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1542 HT HOH 377 3.63006 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1543 OT HOH 378 4.38701 19.0547 22.8847 1.00 0.00 WATR
-ATOM 1544 HT HOH 378 5.14396 19.6406 22.8847 1.00 0.00 WATR
-ATOM 1545 HT HOH 378 3.63006 19.6406 22.8847 1.00 0.00 WATR
-ATOM 1546 OT HOH 379 1.92380 21.5179 22.8847 1.00 0.00 WATR
-ATOM 1547 HT HOH 379 2.68075 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1548 HT HOH 379 1.16685 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1549 OT HOH 380 1.92380 19.0547 25.3479 1.00 0.00 WATR
-ATOM 1550 HT HOH 380 2.68075 19.6406 25.3479 1.00 0.00 WATR
-ATOM 1551 HT HOH 380 1.16685 19.6406 25.3479 1.00 0.00 WATR
-ATOM 1552 OT HOH 381 4.38701 21.5179 25.3479 1.00 0.00 WATR
-ATOM 1553 HT HOH 381 5.14396 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1554 HT HOH 381 3.63006 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1555 OT HOH 382 4.38701 19.0547 27.8111 1.00 0.00 WATR
-ATOM 1556 HT HOH 382 5.14396 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1557 HT HOH 382 3.63006 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1558 OT HOH 383 1.92380 21.5179 27.8111 1.00 0.00 WATR
-ATOM 1559 HT HOH 383 2.68075 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1560 HT HOH 383 1.16685 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1561 OT HOH 384 1.92380 19.0547 30.2743 1.00 0.00 WATR
-ATOM 1562 HT HOH 384 2.68075 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1563 HT HOH 384 1.16685 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1564 OT HOH 385 4.38701 21.5179 30.2743 1.00 0.00 WATR
-ATOM 1565 HT HOH 385 5.14396 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1566 HT HOH 385 3.63006 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1567 OT HOH 386 4.38701 19.0547 32.7375 1.00 0.00 WATR
-ATOM 1568 HT HOH 386 5.14396 19.6406 32.7375 1.00 0.00 WATR
-ATOM 1569 HT HOH 386 3.63006 19.6406 32.7375 1.00 0.00 WATR
-ATOM 1570 OT HOH 387 1.92380 21.5179 32.7375 1.00 0.00 WATR
-ATOM 1571 HT HOH 387 2.68075 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1572 HT HOH 387 1.16685 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1573 SOD ION 388 6.85021 -0.6509 -4.2105 1.00 0.00 SALT
-ATOM 1574 OT HOH 389 9.31342 1.81228 -4.2105 1.00 0.00 WATR
-ATOM 1575 HT HOH 389 10.0703 2.39816 -4.2105 1.00 0.00 WATR
-ATOM 1576 HT HOH 389 8.55647 2.39816 -4.2105 1.00 0.00 WATR
-ATOM 1577 OT HOH 390 9.31342 -0.6509 -1.7473 1.00 0.00 WATR
-ATOM 1578 HT HOH 390 10.0703 -0.0650 -1.7473 1.00 0.00 WATR
-ATOM 1579 HT HOH 390 8.55647 -0.0650 -1.7473 1.00 0.00 WATR
-ATOM 1580 OT HOH 391 9.31342 1.81228 0.71587 1.00 0.00 WATR
-ATOM 1581 HT HOH 391 10.0703 2.39816 0.71587 1.00 0.00 WATR
-ATOM 1582 HT HOH 391 8.55647 2.39816 0.71587 1.00 0.00 WATR
-ATOM 1583 OT HOH 392 9.31342 -0.6509 3.17907 1.00 0.00 WATR
-ATOM 1584 HT HOH 392 10.0703 -0.0650 3.17907 1.00 0.00 WATR
-ATOM 1585 HT HOH 392 8.55647 -0.0650 3.17907 1.00 0.00 WATR
-ATOM 1586 SOD ION 393 6.85021 -0.6509 5.64228 1.00 0.00 SALT
+ATOM 1125 SOD ION 236 -3.0026 -0.6509 10.5686 1.00 0.00 SALT
+ATOM 1126 OT HOH 237 -0.5393 1.81228 10.5686 1.00 0.00 WATR
+ATOM 1127 HT HOH 237 0.21755 2.39816 10.5686 1.00 0.00 WATR
+ATOM 1128 HT HOH 237 -1.2963 2.39816 10.5686 1.00 0.00 WATR
+ATOM 1129 OT HOH 238 -0.5393 -0.6509 13.0318 1.00 0.00 WATR
+ATOM 1130 HT HOH 238 0.21755 -0.0650 13.0318 1.00 0.00 WATR
+ATOM 1131 HT HOH 238 -1.2963 -0.0650 13.0318 1.00 0.00 WATR
+ATOM 1132 OT HOH 239 -0.5393 -0.6509 17.9583 1.00 0.00 WATR
+ATOM 1133 HT HOH 239 0.21755 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 1134 HT HOH 239 -1.2963 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 1135 OT HOH 240 -3.0026 -0.6509 20.4215 1.00 0.00 WATR
+ATOM 1136 HT HOH 240 -2.2456 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 1137 HT HOH 240 -3.7595 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 1138 OT HOH 241 -0.5393 -0.6509 22.8847 1.00 0.00 WATR
+ATOM 1139 HT HOH 241 0.21755 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 1140 HT HOH 241 -1.2963 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 1141 OT HOH 242 -3.0026 1.81228 22.8847 1.00 0.00 WATR
+ATOM 1142 HT HOH 242 -2.2456 2.39816 22.8847 1.00 0.00 WATR
+ATOM 1143 HT HOH 242 -3.7595 2.39816 22.8847 1.00 0.00 WATR
+ATOM 1144 OT HOH 243 -3.0026 -0.6509 25.3479 1.00 0.00 WATR
+ATOM 1145 HT HOH 243 -2.2456 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 1146 HT HOH 243 -3.7595 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 1147 OT HOH 244 -0.5393 1.81228 25.3479 1.00 0.00 WATR
+ATOM 1148 HT HOH 244 0.21755 2.39816 25.3479 1.00 0.00 WATR
+ATOM 1149 HT HOH 244 -1.2963 2.39816 25.3479 1.00 0.00 WATR
+ATOM 1150 OT HOH 245 -0.5393 -0.6509 27.8111 1.00 0.00 WATR
+ATOM 1151 HT HOH 245 0.21755 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 1152 HT HOH 245 -1.2963 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 1153 OT HOH 246 -3.0026 1.81228 27.8111 1.00 0.00 WATR
+ATOM 1154 HT HOH 246 -2.2456 2.39816 27.8111 1.00 0.00 WATR
+ATOM 1155 HT HOH 246 -3.7595 2.39816 27.8111 1.00 0.00 WATR
+ATOM 1156 OT HOH 247 -3.0026 -0.6509 30.2743 1.00 0.00 WATR
+ATOM 1157 HT HOH 247 -2.2456 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 1158 HT HOH 247 -3.7595 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 1159 OT HOH 248 -0.5393 1.81228 30.2743 1.00 0.00 WATR
+ATOM 1160 HT HOH 248 0.21755 2.39816 30.2743 1.00 0.00 WATR
+ATOM 1161 HT HOH 248 -1.2963 2.39816 30.2743 1.00 0.00 WATR
+ATOM 1162 OT HOH 249 -0.5393 -0.6509 32.7375 1.00 0.00 WATR
+ATOM 1163 HT HOH 249 0.21755 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 1164 HT HOH 249 -1.2963 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 1165 OT HOH 250 -3.0026 1.81228 32.7375 1.00 0.00 WATR
+ATOM 1166 HT HOH 250 -2.2456 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1167 HT HOH 250 -3.7595 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1168 OT HOH 251 -3.0026 4.27548 -4.2105 1.00 0.00 WATR
+ATOM 1169 HT HOH 251 -2.2456 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 1170 HT HOH 251 -3.7595 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 1171 OT HOH 252 -0.5393 6.73869 -4.2105 1.00 0.00 WATR
+ATOM 1172 HT HOH 252 0.21755 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1173 HT HOH 252 -1.2963 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1174 OT HOH 253 -3.0026 4.27548 0.71587 1.00 0.00 WATR
+ATOM 1175 HT HOH 253 -2.2456 4.86136 0.71587 1.00 0.00 WATR
+ATOM 1176 HT HOH 253 -3.7595 4.86136 0.71587 1.00 0.00 WATR
+ATOM 1177 OT HOH 254 -3.0026 4.27548 5.64228 1.00 0.00 WATR
+ATOM 1178 HT HOH 254 -2.2456 4.86136 5.64228 1.00 0.00 WATR
+ATOM 1179 HT HOH 254 -3.7595 4.86136 5.64228 1.00 0.00 WATR
+ATOM 1180 OT HOH 255 -0.5393 4.27548 8.10548 1.00 0.00 WATR
+ATOM 1181 HT HOH 255 0.21755 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1182 HT HOH 255 -1.2963 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1183 OT HOH 256 -3.0026 4.27548 10.5686 1.00 0.00 WATR
+ATOM 1184 HT HOH 256 -2.2456 4.86136 10.5686 1.00 0.00 WATR
+ATOM 1185 HT HOH 256 -3.7595 4.86136 10.5686 1.00 0.00 WATR
+ATOM 1186 OT HOH 257 -0.5393 4.27548 13.0318 1.00 0.00 WATR
+ATOM 1187 HT HOH 257 0.21755 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1188 HT HOH 257 -1.2963 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1189 OT HOH 258 -0.5393 4.27548 27.8111 1.00 0.00 WATR
+ATOM 1190 HT HOH 258 0.21755 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1191 HT HOH 258 -1.2963 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1192 OT HOH 259 -3.0026 4.27548 30.2743 1.00 0.00 WATR
+ATOM 1193 HT HOH 259 -2.2456 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1194 HT HOH 259 -3.7595 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1195 OT HOH 260 -0.5393 6.73869 30.2743 1.00 0.00 WATR
+ATOM 1196 HT HOH 260 0.21755 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1197 HT HOH 260 -1.2963 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1198 OT HOH 261 -0.5393 4.27548 32.7375 1.00 0.00 WATR
+ATOM 1199 HT HOH 261 0.21755 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1200 HT HOH 261 -1.2963 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1201 OT HOH 262 -3.0026 6.73869 32.7375 1.00 0.00 WATR
+ATOM 1202 HT HOH 262 -2.2456 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1203 HT HOH 262 -3.7595 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1204 SOD ION 263 -0.5393 9.20189 32.7375 1.00 0.00 SALT
+ATOM 1205 OT HOH 264 -0.5393 21.5179 -4.2105 1.00 0.00 WATR
+ATOM 1206 HT HOH 264 0.21755 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1207 HT HOH 264 -1.2963 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1208 OT HOH 265 -3.0026 21.5179 -1.7473 1.00 0.00 WATR
+ATOM 1209 HT HOH 265 -2.2456 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1210 HT HOH 265 -3.7595 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1211 OT HOH 266 -0.5393 21.5179 0.71587 1.00 0.00 WATR
+ATOM 1212 HT HOH 266 0.21755 22.1038 0.71587 1.00 0.00 WATR
+ATOM 1213 HT HOH 266 -1.2963 22.1038 0.71587 1.00 0.00 WATR
+ATOM 1214 OT HOH 267 -0.5393 19.0547 3.17907 1.00 0.00 WATR
+ATOM 1215 HT HOH 267 0.21755 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1216 HT HOH 267 -1.2963 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1217 SOD ION 268 -3.0026 21.5179 3.17907 1.00 0.00 SALT
+ATOM 1218 OT HOH 269 -3.0026 19.0547 5.64228 1.00 0.00 WATR
+ATOM 1219 HT HOH 269 -2.2456 19.6406 5.64228 1.00 0.00 WATR
+ATOM 1220 HT HOH 269 -3.7595 19.6406 5.64228 1.00 0.00 WATR
+ATOM 1221 OT HOH 270 -0.5393 21.5179 5.64228 1.00 0.00 WATR
+ATOM 1222 HT HOH 270 0.21755 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1223 HT HOH 270 -1.2963 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1224 OT HOH 271 -0.5393 21.5179 15.4951 1.00 0.00 WATR
+ATOM 1225 HT HOH 271 0.21755 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1226 HT HOH 271 -1.2963 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1227 OT HOH 272 -3.0026 21.5179 17.9583 1.00 0.00 WATR
+ATOM 1228 HT HOH 272 -2.2456 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1229 HT HOH 272 -3.7595 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1230 OT HOH 273 -0.5393 21.5179 20.4215 1.00 0.00 WATR
+ATOM 1231 HT HOH 273 0.21755 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1232 HT HOH 273 -1.2963 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1233 OT HOH 274 -0.5393 19.0547 22.8847 1.00 0.00 WATR
+ATOM 1234 HT HOH 274 0.21755 19.6406 22.8847 1.00 0.00 WATR
+ATOM 1235 HT HOH 274 -1.2963 19.6406 22.8847 1.00 0.00 WATR
+ATOM 1236 OT HOH 275 -3.0026 21.5179 22.8847 1.00 0.00 WATR
+ATOM 1237 HT HOH 275 -2.2456 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1238 HT HOH 275 -3.7595 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1239 OT HOH 276 -0.5393 21.5179 25.3479 1.00 0.00 WATR
+ATOM 1240 HT HOH 276 0.21755 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1241 HT HOH 276 -1.2963 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1242 OT HOH 277 -0.5393 19.0547 27.8111 1.00 0.00 WATR
+ATOM 1243 HT HOH 277 0.21755 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1244 HT HOH 277 -1.2963 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1245 OT HOH 278 -3.0026 21.5179 27.8111 1.00 0.00 WATR
+ATOM 1246 HT HOH 278 -2.2456 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1247 HT HOH 278 -3.7595 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1248 OT HOH 279 -3.0026 19.0547 30.2743 1.00 0.00 WATR
+ATOM 1249 HT HOH 279 -2.2456 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1250 HT HOH 279 -3.7595 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1251 OT HOH 280 -0.5393 21.5179 30.2743 1.00 0.00 WATR
+ATOM 1252 HT HOH 280 0.21755 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1253 HT HOH 280 -1.2963 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1254 OT HOH 281 -0.5393 19.0547 32.7375 1.00 0.00 WATR
+ATOM 1255 HT HOH 281 0.21755 19.6406 32.7375 1.00 0.00 WATR
+ATOM 1256 HT HOH 281 -1.2963 19.6406 32.7375 1.00 0.00 WATR
+ATOM 1257 OT HOH 282 -3.0026 21.5179 32.7375 1.00 0.00 WATR
+ATOM 1258 HT HOH 282 -2.2456 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1259 HT HOH 282 -3.7595 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1260 OT HOH 283 1.92380 -0.6509 -4.2105 1.00 0.00 WATR
+ATOM 1261 HT HOH 283 2.68075 -0.0650 -4.2105 1.00 0.00 WATR
+ATOM 1262 HT HOH 283 1.16685 -0.0650 -4.2105 1.00 0.00 WATR
+ATOM 1263 OT HOH 284 1.92380 1.81228 3.17907 1.00 0.00 WATR
+ATOM 1264 HT HOH 284 2.68075 2.39816 3.17907 1.00 0.00 WATR
+ATOM 1265 HT HOH 284 1.16685 2.39816 3.17907 1.00 0.00 WATR
+ATOM 1266 OT HOH 285 1.92380 -0.6509 5.64228 1.00 0.00 WATR
+ATOM 1267 HT HOH 285 2.68075 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 1268 HT HOH 285 1.16685 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 1269 OT HOH 286 4.38701 1.81228 5.64228 1.00 0.00 WATR
+ATOM 1270 HT HOH 286 5.14396 2.39816 5.64228 1.00 0.00 WATR
+ATOM 1271 HT HOH 286 3.63006 2.39816 5.64228 1.00 0.00 WATR
+ATOM 1272 OT HOH 287 4.38701 -0.6509 8.10548 1.00 0.00 WATR
+ATOM 1273 HT HOH 287 5.14396 -0.0650 8.10548 1.00 0.00 WATR
+ATOM 1274 HT HOH 287 3.63006 -0.0650 8.10548 1.00 0.00 WATR
+ATOM 1275 OT HOH 288 1.92380 1.81228 8.10548 1.00 0.00 WATR
+ATOM 1276 HT HOH 288 2.68075 2.39816 8.10548 1.00 0.00 WATR
+ATOM 1277 HT HOH 288 1.16685 2.39816 8.10548 1.00 0.00 WATR
+ATOM 1278 OT HOH 289 1.92380 -0.6509 10.5686 1.00 0.00 WATR
+ATOM 1279 HT HOH 289 2.68075 -0.0650 10.5686 1.00 0.00 WATR
+ATOM 1280 HT HOH 289 1.16685 -0.0650 10.5686 1.00 0.00 WATR
+ATOM 1281 OT HOH 290 4.38701 1.81228 10.5686 1.00 0.00 WATR
+ATOM 1282 HT HOH 290 5.14396 2.39816 10.5686 1.00 0.00 WATR
+ATOM 1283 HT HOH 290 3.63006 2.39816 10.5686 1.00 0.00 WATR
+ATOM 1284 OT HOH 291 4.38701 -0.6509 13.0318 1.00 0.00 WATR
+ATOM 1285 HT HOH 291 5.14396 -0.0650 13.0318 1.00 0.00 WATR
+ATOM 1286 HT HOH 291 3.63006 -0.0650 13.0318 1.00 0.00 WATR
+ATOM 1287 OT HOH 292 1.92380 1.81228 13.0318 1.00 0.00 WATR
+ATOM 1288 HT HOH 292 2.68075 2.39816 13.0318 1.00 0.00 WATR
+ATOM 1289 HT HOH 292 1.16685 2.39816 13.0318 1.00 0.00 WATR
+ATOM 1290 OT HOH 293 1.92380 -0.6509 15.4951 1.00 0.00 WATR
+ATOM 1291 HT HOH 293 2.68075 -0.0650 15.4951 1.00 0.00 WATR
+ATOM 1292 HT HOH 293 1.16685 -0.0650 15.4951 1.00 0.00 WATR
+ATOM 1293 OT HOH 294 4.38701 1.81228 15.4951 1.00 0.00 WATR
+ATOM 1294 HT HOH 294 5.14396 2.39816 15.4951 1.00 0.00 WATR
+ATOM 1295 HT HOH 294 3.63006 2.39816 15.4951 1.00 0.00 WATR
+ATOM 1296 OT HOH 295 4.38701 -0.6509 17.9583 1.00 0.00 WATR
+ATOM 1297 HT HOH 295 5.14396 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 1298 HT HOH 295 3.63006 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 1299 OT HOH 296 1.92380 -0.6509 20.4215 1.00 0.00 WATR
+ATOM 1300 HT HOH 296 2.68075 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 1301 HT HOH 296 1.16685 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 1302 OT HOH 297 4.38701 1.81228 20.4215 1.00 0.00 WATR
+ATOM 1303 HT HOH 297 5.14396 2.39816 20.4215 1.00 0.00 WATR
+ATOM 1304 HT HOH 297 3.63006 2.39816 20.4215 1.00 0.00 WATR
+ATOM 1305 OT HOH 298 4.38701 -0.6509 22.8847 1.00 0.00 WATR
+ATOM 1306 HT HOH 298 5.14396 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 1307 HT HOH 298 3.63006 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 1308 OT HOH 299 1.92380 1.81228 22.8847 1.00 0.00 WATR
+ATOM 1309 HT HOH 299 2.68075 2.39816 22.8847 1.00 0.00 WATR
+ATOM 1310 HT HOH 299 1.16685 2.39816 22.8847 1.00 0.00 WATR
+ATOM 1311 OT HOH 300 1.92380 -0.6509 25.3479 1.00 0.00 WATR
+ATOM 1312 HT HOH 300 2.68075 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 1313 HT HOH 300 1.16685 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 1314 OT HOH 301 4.38701 1.81228 25.3479 1.00 0.00 WATR
+ATOM 1315 HT HOH 301 5.14396 2.39816 25.3479 1.00 0.00 WATR
+ATOM 1316 HT HOH 301 3.63006 2.39816 25.3479 1.00 0.00 WATR
+ATOM 1317 OT HOH 302 4.38701 -0.6509 27.8111 1.00 0.00 WATR
+ATOM 1318 HT HOH 302 5.14396 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 1319 HT HOH 302 3.63006 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 1320 OT HOH 303 1.92380 1.81228 27.8111 1.00 0.00 WATR
+ATOM 1321 HT HOH 303 2.68075 2.39816 27.8111 1.00 0.00 WATR
+ATOM 1322 HT HOH 303 1.16685 2.39816 27.8111 1.00 0.00 WATR
+ATOM 1323 OT HOH 304 1.92380 -0.6509 30.2743 1.00 0.00 WATR
+ATOM 1324 HT HOH 304 2.68075 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 1325 HT HOH 304 1.16685 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 1326 OT HOH 305 4.38701 1.81228 30.2743 1.00 0.00 WATR
+ATOM 1327 HT HOH 305 5.14396 2.39816 30.2743 1.00 0.00 WATR
+ATOM 1328 HT HOH 305 3.63006 2.39816 30.2743 1.00 0.00 WATR
+ATOM 1329 OT HOH 306 4.38701 -0.6509 32.7375 1.00 0.00 WATR
+ATOM 1330 HT HOH 306 5.14396 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 1331 HT HOH 306 3.63006 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 1332 OT HOH 307 1.92380 1.81228 32.7375 1.00 0.00 WATR
+ATOM 1333 HT HOH 307 2.68075 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1334 HT HOH 307 1.16685 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1335 OT HOH 308 1.92380 4.27548 -4.2105 1.00 0.00 WATR
+ATOM 1336 HT HOH 308 2.68075 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 1337 HT HOH 308 1.16685 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 1338 OT HOH 309 4.38701 6.73869 -4.2105 1.00 0.00 WATR
+ATOM 1339 HT HOH 309 5.14396 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1340 HT HOH 309 3.63006 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1341 OT HOH 310 4.38701 4.27548 8.10548 1.00 0.00 WATR
+ATOM 1342 HT HOH 310 5.14396 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1343 HT HOH 310 3.63006 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1344 OT HOH 311 1.92380 6.73869 8.10548 1.00 0.00 WATR
+ATOM 1345 HT HOH 311 2.68075 7.32457 8.10548 1.00 0.00 WATR
+ATOM 1346 HT HOH 311 1.16685 7.32457 8.10548 1.00 0.00 WATR
+ATOM 1347 SOD ION 312 1.92380 4.27548 10.5686 1.00 0.00 SALT
+ATOM 1348 OT HOH 313 4.38701 6.73869 10.5686 1.00 0.00 WATR
+ATOM 1349 HT HOH 313 5.14396 7.32457 10.5686 1.00 0.00 WATR
+ATOM 1350 HT HOH 313 3.63006 7.32457 10.5686 1.00 0.00 WATR
+ATOM 1351 OT HOH 314 4.38701 4.27548 13.0318 1.00 0.00 WATR
+ATOM 1352 HT HOH 314 5.14396 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1353 HT HOH 314 3.63006 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1354 OT HOH 315 1.92380 6.73869 13.0318 1.00 0.00 WATR
+ATOM 1355 HT HOH 315 2.68075 7.32457 13.0318 1.00 0.00 WATR
+ATOM 1356 HT HOH 315 1.16685 7.32457 13.0318 1.00 0.00 WATR
+ATOM 1357 OT HOH 316 1.92380 4.27548 15.4951 1.00 0.00 WATR
+ATOM 1358 HT HOH 316 2.68075 4.86136 15.4951 1.00 0.00 WATR
+ATOM 1359 HT HOH 316 1.16685 4.86136 15.4951 1.00 0.00 WATR
+ATOM 1360 OT HOH 317 4.38701 6.73869 15.4951 1.00 0.00 WATR
+ATOM 1361 HT HOH 317 5.14396 7.32457 15.4951 1.00 0.00 WATR
+ATOM 1362 HT HOH 317 3.63006 7.32457 15.4951 1.00 0.00 WATR
+ATOM 1363 OT HOH 318 4.38701 4.27548 17.9583 1.00 0.00 WATR
+ATOM 1364 HT HOH 318 5.14396 4.86136 17.9583 1.00 0.00 WATR
+ATOM 1365 HT HOH 318 3.63006 4.86136 17.9583 1.00 0.00 WATR
+ATOM 1366 OT HOH 319 4.38701 6.73869 20.4215 1.00 0.00 WATR
+ATOM 1367 HT HOH 319 5.14396 7.32457 20.4215 1.00 0.00 WATR
+ATOM 1368 HT HOH 319 3.63006 7.32457 20.4215 1.00 0.00 WATR
+ATOM 1369 OT HOH 320 4.38701 4.27548 22.8847 1.00 0.00 WATR
+ATOM 1370 HT HOH 320 5.14396 4.86136 22.8847 1.00 0.00 WATR
+ATOM 1371 HT HOH 320 3.63006 4.86136 22.8847 1.00 0.00 WATR
+ATOM 1372 OT HOH 321 1.92380 4.27548 25.3479 1.00 0.00 WATR
+ATOM 1373 HT HOH 321 2.68075 4.86136 25.3479 1.00 0.00 WATR
+ATOM 1374 HT HOH 321 1.16685 4.86136 25.3479 1.00 0.00 WATR
+ATOM 1375 OT HOH 322 4.38701 6.73869 25.3479 1.00 0.00 WATR
+ATOM 1376 HT HOH 322 5.14396 7.32457 25.3479 1.00 0.00 WATR
+ATOM 1377 HT HOH 322 3.63006 7.32457 25.3479 1.00 0.00 WATR
+ATOM 1378 OT HOH 323 4.38701 4.27548 27.8111 1.00 0.00 WATR
+ATOM 1379 HT HOH 323 5.14396 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1380 HT HOH 323 3.63006 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1381 OT HOH 324 1.92380 6.73869 27.8111 1.00 0.00 WATR
+ATOM 1382 HT HOH 324 2.68075 7.32457 27.8111 1.00 0.00 WATR
+ATOM 1383 HT HOH 324 1.16685 7.32457 27.8111 1.00 0.00 WATR
+ATOM 1384 OT HOH 325 1.92380 4.27548 30.2743 1.00 0.00 WATR
+ATOM 1385 HT HOH 325 2.68075 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1386 HT HOH 325 1.16685 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1387 OT HOH 326 4.38701 6.73869 30.2743 1.00 0.00 WATR
+ATOM 1388 HT HOH 326 5.14396 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1389 HT HOH 326 3.63006 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1390 OT HOH 327 4.38701 4.27548 32.7375 1.00 0.00 WATR
+ATOM 1391 HT HOH 327 5.14396 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1392 HT HOH 327 3.63006 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1393 OT HOH 328 1.92380 6.73869 32.7375 1.00 0.00 WATR
+ATOM 1394 HT HOH 328 2.68075 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1395 HT HOH 328 1.16685 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1396 OT HOH 329 1.92380 9.20189 -4.2105 1.00 0.00 WATR
+ATOM 1397 HT HOH 329 2.68075 9.78777 -4.2105 1.00 0.00 WATR
+ATOM 1398 HT HOH 329 1.16685 9.78777 -4.2105 1.00 0.00 WATR
+ATOM 1399 OT HOH 330 4.38701 11.6651 -4.2105 1.00 0.00 WATR
+ATOM 1400 HT HOH 330 5.14396 12.2509 -4.2105 1.00 0.00 WATR
+ATOM 1401 HT HOH 330 3.63006 12.2509 -4.2105 1.00 0.00 WATR
+ATOM 1402 OT HOH 331 4.38701 9.20189 13.0318 1.00 0.00 WATR
+ATOM 1403 HT HOH 331 5.14396 9.78777 13.0318 1.00 0.00 WATR
+ATOM 1404 HT HOH 331 3.63006 9.78777 13.0318 1.00 0.00 WATR
+ATOM 1405 OT HOH 332 4.38701 11.6651 15.4951 1.00 0.00 WATR
+ATOM 1406 HT HOH 332 5.14396 12.2509 15.4951 1.00 0.00 WATR
+ATOM 1407 HT HOH 332 3.63006 12.2509 15.4951 1.00 0.00 WATR
+ATOM 1408 OT HOH 333 4.38701 9.20189 17.9583 1.00 0.00 WATR
+ATOM 1409 HT HOH 333 5.14396 9.78777 17.9583 1.00 0.00 WATR
+ATOM 1410 HT HOH 333 3.63006 9.78777 17.9583 1.00 0.00 WATR
+ATOM 1411 OT HOH 334 1.92380 11.6651 17.9583 1.00 0.00 WATR
+ATOM 1412 HT HOH 334 2.68075 12.2509 17.9583 1.00 0.00 WATR
+ATOM 1413 HT HOH 334 1.16685 12.2509 17.9583 1.00 0.00 WATR
+ATOM 1414 OT HOH 335 4.38701 11.6651 20.4215 1.00 0.00 WATR
+ATOM 1415 HT HOH 335 5.14396 12.2509 20.4215 1.00 0.00 WATR
+ATOM 1416 HT HOH 335 3.63006 12.2509 20.4215 1.00 0.00 WATR
+ATOM 1417 OT HOH 336 4.38701 9.20189 22.8847 1.00 0.00 WATR
+ATOM 1418 HT HOH 336 5.14396 9.78777 22.8847 1.00 0.00 WATR
+ATOM 1419 HT HOH 336 3.63006 9.78777 22.8847 1.00 0.00 WATR
+ATOM 1420 OT HOH 337 1.92380 11.6651 22.8847 1.00 0.00 WATR
+ATOM 1421 HT HOH 337 2.68075 12.2509 22.8847 1.00 0.00 WATR
+ATOM 1422 HT HOH 337 1.16685 12.2509 22.8847 1.00 0.00 WATR
+ATOM 1423 OT HOH 338 4.38701 11.6651 25.3479 1.00 0.00 WATR
+ATOM 1424 HT HOH 338 5.14396 12.2509 25.3479 1.00 0.00 WATR
+ATOM 1425 HT HOH 338 3.63006 12.2509 25.3479 1.00 0.00 WATR
+ATOM 1426 OT HOH 339 4.38701 9.20189 27.8111 1.00 0.00 WATR
+ATOM 1427 HT HOH 339 5.14396 9.78777 27.8111 1.00 0.00 WATR
+ATOM 1428 HT HOH 339 3.63006 9.78777 27.8111 1.00 0.00 WATR
+ATOM 1429 OT HOH 340 1.92380 9.20189 30.2743 1.00 0.00 WATR
+ATOM 1430 HT HOH 340 2.68075 9.78777 30.2743 1.00 0.00 WATR
+ATOM 1431 HT HOH 340 1.16685 9.78777 30.2743 1.00 0.00 WATR
+ATOM 1432 OT HOH 341 4.38701 11.6651 30.2743 1.00 0.00 WATR
+ATOM 1433 HT HOH 341 5.14396 12.2509 30.2743 1.00 0.00 WATR
+ATOM 1434 HT HOH 341 3.63006 12.2509 30.2743 1.00 0.00 WATR
+ATOM 1435 OT HOH 342 4.38701 9.20189 32.7375 1.00 0.00 WATR
+ATOM 1436 HT HOH 342 5.14396 9.78777 32.7375 1.00 0.00 WATR
+ATOM 1437 HT HOH 342 3.63006 9.78777 32.7375 1.00 0.00 WATR
+ATOM 1438 SOD ION 343 1.92380 11.6651 32.7375 1.00 0.00 SALT
+ATOM 1439 OT HOH 344 4.38701 16.5915 -4.2105 1.00 0.00 WATR
+ATOM 1440 HT HOH 344 5.14396 17.1773 -4.2105 1.00 0.00 WATR
+ATOM 1441 HT HOH 344 3.63006 17.1773 -4.2105 1.00 0.00 WATR
+ATOM 1442 OT HOH 345 4.38701 14.1283 -1.7473 1.00 0.00 WATR
+ATOM 1443 HT HOH 345 5.14396 14.7141 -1.7473 1.00 0.00 WATR
+ATOM 1444 HT HOH 345 3.63006 14.7141 -1.7473 1.00 0.00 WATR
+ATOM 1445 OT HOH 346 4.38701 16.5915 0.71587 1.00 0.00 WATR
+ATOM 1446 HT HOH 346 5.14396 17.1773 0.71587 1.00 0.00 WATR
+ATOM 1447 HT HOH 346 3.63006 17.1773 0.71587 1.00 0.00 WATR
+ATOM 1448 SOD ION 347 1.92380 16.5915 3.17907 1.00 0.00 SALT
+ATOM 1449 OT HOH 348 4.38701 16.5915 15.4951 1.00 0.00 WATR
+ATOM 1450 HT HOH 348 5.14396 17.1773 15.4951 1.00 0.00 WATR
+ATOM 1451 HT HOH 348 3.63006 17.1773 15.4951 1.00 0.00 WATR
+ATOM 1452 OT HOH 349 4.38701 14.1283 17.9583 1.00 0.00 WATR
+ATOM 1453 HT HOH 349 5.14396 14.7141 17.9583 1.00 0.00 WATR
+ATOM 1454 HT HOH 349 3.63006 14.7141 17.9583 1.00 0.00 WATR
+ATOM 1455 OT HOH 350 1.92380 16.5915 17.9583 1.00 0.00 WATR
+ATOM 1456 HT HOH 350 2.68075 17.1773 17.9583 1.00 0.00 WATR
+ATOM 1457 HT HOH 350 1.16685 17.1773 17.9583 1.00 0.00 WATR
+ATOM 1458 OT HOH 351 1.92380 14.1283 20.4215 1.00 0.00 WATR
+ATOM 1459 HT HOH 351 2.68075 14.7141 20.4215 1.00 0.00 WATR
+ATOM 1460 HT HOH 351 1.16685 14.7141 20.4215 1.00 0.00 WATR
+ATOM 1461 OT HOH 352 4.38701 16.5915 20.4215 1.00 0.00 WATR
+ATOM 1462 HT HOH 352 5.14396 17.1773 20.4215 1.00 0.00 WATR
+ATOM 1463 HT HOH 352 3.63006 17.1773 20.4215 1.00 0.00 WATR
+ATOM 1464 OT HOH 353 4.38701 14.1283 22.8847 1.00 0.00 WATR
+ATOM 1465 HT HOH 353 5.14396 14.7141 22.8847 1.00 0.00 WATR
+ATOM 1466 HT HOH 353 3.63006 14.7141 22.8847 1.00 0.00 WATR
+ATOM 1467 OT HOH 354 1.92380 16.5915 22.8847 1.00 0.00 WATR
+ATOM 1468 HT HOH 354 2.68075 17.1773 22.8847 1.00 0.00 WATR
+ATOM 1469 HT HOH 354 1.16685 17.1773 22.8847 1.00 0.00 WATR
+ATOM 1470 OT HOH 355 4.38701 16.5915 25.3479 1.00 0.00 WATR
+ATOM 1471 HT HOH 355 5.14396 17.1773 25.3479 1.00 0.00 WATR
+ATOM 1472 HT HOH 355 3.63006 17.1773 25.3479 1.00 0.00 WATR
+ATOM 1473 OT HOH 356 4.38701 14.1283 27.8111 1.00 0.00 WATR
+ATOM 1474 HT HOH 356 5.14396 14.7141 27.8111 1.00 0.00 WATR
+ATOM 1475 HT HOH 356 3.63006 14.7141 27.8111 1.00 0.00 WATR
+ATOM 1476 OT HOH 357 1.92380 16.5915 27.8111 1.00 0.00 WATR
+ATOM 1477 HT HOH 357 2.68075 17.1773 27.8111 1.00 0.00 WATR
+ATOM 1478 HT HOH 357 1.16685 17.1773 27.8111 1.00 0.00 WATR
+ATOM 1479 OT HOH 358 1.92380 14.1283 30.2743 1.00 0.00 WATR
+ATOM 1480 HT HOH 358 2.68075 14.7141 30.2743 1.00 0.00 WATR
+ATOM 1481 HT HOH 358 1.16685 14.7141 30.2743 1.00 0.00 WATR
+ATOM 1482 OT HOH 359 4.38701 16.5915 30.2743 1.00 0.00 WATR
+ATOM 1483 HT HOH 359 5.14396 17.1773 30.2743 1.00 0.00 WATR
+ATOM 1484 HT HOH 359 3.63006 17.1773 30.2743 1.00 0.00 WATR
+ATOM 1485 OT HOH 360 4.38701 14.1283 32.7375 1.00 0.00 WATR
+ATOM 1486 HT HOH 360 5.14396 14.7141 32.7375 1.00 0.00 WATR
+ATOM 1487 HT HOH 360 3.63006 14.7141 32.7375 1.00 0.00 WATR
+ATOM 1488 OT HOH 361 1.92380 16.5915 32.7375 1.00 0.00 WATR
+ATOM 1489 HT HOH 361 2.68075 17.1773 32.7375 1.00 0.00 WATR
+ATOM 1490 HT HOH 361 1.16685 17.1773 32.7375 1.00 0.00 WATR
+ATOM 1491 OT HOH 362 4.38701 21.5179 -4.2105 1.00 0.00 WATR
+ATOM 1492 HT HOH 362 5.14396 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1493 HT HOH 362 3.63006 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1494 OT HOH 363 4.38701 19.0547 -1.7473 1.00 0.00 WATR
+ATOM 1495 HT HOH 363 5.14396 19.6406 -1.7473 1.00 0.00 WATR
+ATOM 1496 HT HOH 363 3.63006 19.6406 -1.7473 1.00 0.00 WATR
+ATOM 1497 OT HOH 364 1.92380 21.5179 -1.7473 1.00 0.00 WATR
+ATOM 1498 HT HOH 364 2.68075 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1499 HT HOH 364 1.16685 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1500 OT HOH 365 1.92380 19.0547 0.71587 1.00 0.00 WATR
+ATOM 1501 HT HOH 365 2.68075 19.6406 0.71587 1.00 0.00 WATR
+ATOM 1502 HT HOH 365 1.16685 19.6406 0.71587 1.00 0.00 WATR
+ATOM 1503 OT HOH 366 4.38701 21.5179 0.71587 1.00 0.00 WATR
+ATOM 1504 HT HOH 366 5.14396 22.1038 0.71587 1.00 0.00 WATR
+ATOM 1505 HT HOH 366 3.63006 22.1038 0.71587 1.00 0.00 WATR
+ATOM 1506 OT HOH 367 4.38701 19.0547 3.17907 1.00 0.00 WATR
+ATOM 1507 HT HOH 367 5.14396 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1508 HT HOH 367 3.63006 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1509 OT HOH 368 1.92380 21.5179 3.17907 1.00 0.00 WATR
+ATOM 1510 HT HOH 368 2.68075 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1511 HT HOH 368 1.16685 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1512 OT HOH 369 4.38701 21.5179 5.64228 1.00 0.00 WATR
+ATOM 1513 HT HOH 369 5.14396 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1514 HT HOH 369 3.63006 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1515 OT HOH 370 4.38701 21.5179 10.5686 1.00 0.00 WATR
+ATOM 1516 HT HOH 370 5.14396 22.1038 10.5686 1.00 0.00 WATR
+ATOM 1517 HT HOH 370 3.63006 22.1038 10.5686 1.00 0.00 WATR
+ATOM 1518 OT HOH 371 4.38701 19.0547 13.0318 1.00 0.00 WATR
+ATOM 1519 HT HOH 371 5.14396 19.6406 13.0318 1.00 0.00 WATR
+ATOM 1520 HT HOH 371 3.63006 19.6406 13.0318 1.00 0.00 WATR
+ATOM 1521 OT HOH 372 1.92380 19.0547 15.4951 1.00 0.00 WATR
+ATOM 1522 HT HOH 372 2.68075 19.6406 15.4951 1.00 0.00 WATR
+ATOM 1523 HT HOH 372 1.16685 19.6406 15.4951 1.00 0.00 WATR
+ATOM 1524 OT HOH 373 4.38701 21.5179 15.4951 1.00 0.00 WATR
+ATOM 1525 HT HOH 373 5.14396 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1526 HT HOH 373 3.63006 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1527 OT HOH 374 4.38701 19.0547 17.9583 1.00 0.00 WATR
+ATOM 1528 HT HOH 374 5.14396 19.6406 17.9583 1.00 0.00 WATR
+ATOM 1529 HT HOH 374 3.63006 19.6406 17.9583 1.00 0.00 WATR
+ATOM 1530 OT HOH 375 1.92380 21.5179 17.9583 1.00 0.00 WATR
+ATOM 1531 HT HOH 375 2.68075 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1532 HT HOH 375 1.16685 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1533 OT HOH 376 1.92380 19.0547 20.4215 1.00 0.00 WATR
+ATOM 1534 HT HOH 376 2.68075 19.6406 20.4215 1.00 0.00 WATR
+ATOM 1535 HT HOH 376 1.16685 19.6406 20.4215 1.00 0.00 WATR
+ATOM 1536 OT HOH 377 4.38701 21.5179 20.4215 1.00 0.00 WATR
+ATOM 1537 HT HOH 377 5.14396 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1538 HT HOH 377 3.63006 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1539 OT HOH 378 4.38701 19.0547 22.8847 1.00 0.00 WATR
+ATOM 1540 HT HOH 378 5.14396 19.6406 22.8847 1.00 0.00 WATR
+ATOM 1541 HT HOH 378 3.63006 19.6406 22.8847 1.00 0.00 WATR
+ATOM 1542 OT HOH 379 1.92380 21.5179 22.8847 1.00 0.00 WATR
+ATOM 1543 HT HOH 379 2.68075 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1544 HT HOH 379 1.16685 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1545 OT HOH 380 1.92380 19.0547 25.3479 1.00 0.00 WATR
+ATOM 1546 HT HOH 380 2.68075 19.6406 25.3479 1.00 0.00 WATR
+ATOM 1547 HT HOH 380 1.16685 19.6406 25.3479 1.00 0.00 WATR
+ATOM 1548 OT HOH 381 4.38701 21.5179 25.3479 1.00 0.00 WATR
+ATOM 1549 HT HOH 381 5.14396 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1550 HT HOH 381 3.63006 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1551 OT HOH 382 4.38701 19.0547 27.8111 1.00 0.00 WATR
+ATOM 1552 HT HOH 382 5.14396 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1553 HT HOH 382 3.63006 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1554 OT HOH 383 1.92380 21.5179 27.8111 1.00 0.00 WATR
+ATOM 1555 HT HOH 383 2.68075 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1556 HT HOH 383 1.16685 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1557 OT HOH 384 1.92380 19.0547 30.2743 1.00 0.00 WATR
+ATOM 1558 HT HOH 384 2.68075 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1559 HT HOH 384 1.16685 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1560 OT HOH 385 4.38701 21.5179 30.2743 1.00 0.00 WATR
+ATOM 1561 HT HOH 385 5.14396 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1562 HT HOH 385 3.63006 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1563 OT HOH 386 4.38701 19.0547 32.7375 1.00 0.00 WATR
+ATOM 1564 HT HOH 386 5.14396 19.6406 32.7375 1.00 0.00 WATR
+ATOM 1565 HT HOH 386 3.63006 19.6406 32.7375 1.00 0.00 WATR
+ATOM 1566 OT HOH 387 1.92380 21.5179 32.7375 1.00 0.00 WATR
+ATOM 1567 HT HOH 387 2.68075 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1568 HT HOH 387 1.16685 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1569 OT HOH 388 6.85021 -0.6509 -4.2105 1.00 0.00 WATR
+ATOM 1570 HT HOH 388 7.60716 -0.0650 -4.2105 1.00 0.00 WATR
+ATOM 1571 HT HOH 388 6.09326 -0.0650 -4.2105 1.00 0.00 WATR
+ATOM 1572 OT HOH 389 9.31342 1.81228 -4.2105 1.00 0.00 WATR
+ATOM 1573 HT HOH 389 10.0703 2.39816 -4.2105 1.00 0.00 WATR
+ATOM 1574 HT HOH 389 8.55647 2.39816 -4.2105 1.00 0.00 WATR
+ATOM 1575 OT HOH 390 9.31342 -0.6509 -1.7473 1.00 0.00 WATR
+ATOM 1576 HT HOH 390 10.0703 -0.0650 -1.7473 1.00 0.00 WATR
+ATOM 1577 HT HOH 390 8.55647 -0.0650 -1.7473 1.00 0.00 WATR
+ATOM 1578 OT HOH 391 9.31342 1.81228 0.71587 1.00 0.00 WATR
+ATOM 1579 HT HOH 391 10.0703 2.39816 0.71587 1.00 0.00 WATR
+ATOM 1580 HT HOH 391 8.55647 2.39816 0.71587 1.00 0.00 WATR
+ATOM 1581 OT HOH 392 9.31342 -0.6509 3.17907 1.00 0.00 WATR
+ATOM 1582 HT HOH 392 10.0703 -0.0650 3.17907 1.00 0.00 WATR
+ATOM 1583 HT HOH 392 8.55647 -0.0650 3.17907 1.00 0.00 WATR
+ATOM 1584 OT HOH 393 6.85021 -0.6509 5.64228 1.00 0.00 WATR
+ATOM 1585 HT HOH 393 7.60716 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 1586 HT HOH 393 6.09326 -0.0650 5.64228 1.00 0.00 WATR
ATOM 1587 OT HOH 394 9.31342 1.81228 5.64228 1.00 0.00 WATR
ATOM 1588 HT HOH 394 10.0703 2.39816 5.64228 1.00 0.00 WATR
ATOM 1589 HT HOH 394 8.55647 2.39816 5.64228 1.00 0.00 WATR
@@ -1651,79 +1651,79 @@ ATOM 1646 HT HOH 413 6.09326 -0.0650 30.2743 1.00 0.00 WATR
ATOM 1647 OT HOH 414 9.31342 1.81228 30.2743 1.00 0.00 WATR
ATOM 1648 HT HOH 414 10.0703 2.39816 30.2743 1.00 0.00 WATR
ATOM 1649 HT HOH 414 8.55647 2.39816 30.2743 1.00 0.00 WATR
-ATOM 1650 SOD ION 415 9.31342 -0.6509 32.7375 1.00 0.00 SALT
-ATOM 1651 OT HOH 416 6.85021 1.81228 32.7375 1.00 0.00 WATR
-ATOM 1652 HT HOH 416 7.60716 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1653 HT HOH 416 6.09326 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1654 OT HOH 417 9.31342 6.73869 -4.2105 1.00 0.00 WATR
-ATOM 1655 HT HOH 417 10.0703 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1656 HT HOH 417 8.55647 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1657 OT HOH 418 9.31342 6.73869 5.64228 1.00 0.00 WATR
-ATOM 1658 HT HOH 418 10.0703 7.32457 5.64228 1.00 0.00 WATR
-ATOM 1659 HT HOH 418 8.55647 7.32457 5.64228 1.00 0.00 WATR
-ATOM 1660 OT HOH 419 9.31342 4.27548 8.10548 1.00 0.00 WATR
-ATOM 1661 HT HOH 419 10.0703 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1662 HT HOH 419 8.55647 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1663 OT HOH 420 6.85021 6.73869 8.10548 1.00 0.00 WATR
-ATOM 1664 HT HOH 420 7.60716 7.32457 8.10548 1.00 0.00 WATR
-ATOM 1665 HT HOH 420 6.09326 7.32457 8.10548 1.00 0.00 WATR
-ATOM 1666 OT HOH 421 6.85021 4.27548 10.5686 1.00 0.00 WATR
-ATOM 1667 HT HOH 421 7.60716 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1668 HT HOH 421 6.09326 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1669 OT HOH 422 9.31342 6.73869 10.5686 1.00 0.00 WATR
-ATOM 1670 HT HOH 422 10.0703 7.32457 10.5686 1.00 0.00 WATR
-ATOM 1671 HT HOH 422 8.55647 7.32457 10.5686 1.00 0.00 WATR
-ATOM 1672 OT HOH 423 9.31342 4.27548 13.0318 1.00 0.00 WATR
-ATOM 1673 HT HOH 423 10.0703 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1674 HT HOH 423 8.55647 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1675 OT HOH 424 6.85021 6.73869 13.0318 1.00 0.00 WATR
-ATOM 1676 HT HOH 424 7.60716 7.32457 13.0318 1.00 0.00 WATR
-ATOM 1677 HT HOH 424 6.09326 7.32457 13.0318 1.00 0.00 WATR
-ATOM 1678 OT HOH 425 6.85021 4.27548 15.4951 1.00 0.00 WATR
-ATOM 1679 HT HOH 425 7.60716 4.86136 15.4951 1.00 0.00 WATR
-ATOM 1680 HT HOH 425 6.09326 4.86136 15.4951 1.00 0.00 WATR
-ATOM 1681 OT HOH 426 9.31342 6.73869 15.4951 1.00 0.00 WATR
-ATOM 1682 HT HOH 426 10.0703 7.32457 15.4951 1.00 0.00 WATR
-ATOM 1683 HT HOH 426 8.55647 7.32457 15.4951 1.00 0.00 WATR
-ATOM 1684 OT HOH 427 9.31342 4.27548 17.9583 1.00 0.00 WATR
-ATOM 1685 HT HOH 427 10.0703 4.86136 17.9583 1.00 0.00 WATR
-ATOM 1686 HT HOH 427 8.55647 4.86136 17.9583 1.00 0.00 WATR
-ATOM 1687 OT HOH 428 6.85021 6.73869 17.9583 1.00 0.00 WATR
-ATOM 1688 HT HOH 428 7.60716 7.32457 17.9583 1.00 0.00 WATR
-ATOM 1689 HT HOH 428 6.09326 7.32457 17.9583 1.00 0.00 WATR
-ATOM 1690 OT HOH 429 6.85021 4.27548 20.4215 1.00 0.00 WATR
-ATOM 1691 HT HOH 429 7.60716 4.86136 20.4215 1.00 0.00 WATR
-ATOM 1692 HT HOH 429 6.09326 4.86136 20.4215 1.00 0.00 WATR
-ATOM 1693 OT HOH 430 9.31342 6.73869 20.4215 1.00 0.00 WATR
-ATOM 1694 HT HOH 430 10.0703 7.32457 20.4215 1.00 0.00 WATR
-ATOM 1695 HT HOH 430 8.55647 7.32457 20.4215 1.00 0.00 WATR
-ATOM 1696 OT HOH 431 9.31342 4.27548 22.8847 1.00 0.00 WATR
-ATOM 1697 HT HOH 431 10.0703 4.86136 22.8847 1.00 0.00 WATR
-ATOM 1698 HT HOH 431 8.55647 4.86136 22.8847 1.00 0.00 WATR
-ATOM 1699 OT HOH 432 6.85021 6.73869 22.8847 1.00 0.00 WATR
-ATOM 1700 HT HOH 432 7.60716 7.32457 22.8847 1.00 0.00 WATR
-ATOM 1701 HT HOH 432 6.09326 7.32457 22.8847 1.00 0.00 WATR
-ATOM 1702 OT HOH 433 6.85021 4.27548 25.3479 1.00 0.00 WATR
-ATOM 1703 HT HOH 433 7.60716 4.86136 25.3479 1.00 0.00 WATR
-ATOM 1704 HT HOH 433 6.09326 4.86136 25.3479 1.00 0.00 WATR
-ATOM 1705 OT HOH 434 9.31342 6.73869 25.3479 1.00 0.00 WATR
-ATOM 1706 HT HOH 434 10.0703 7.32457 25.3479 1.00 0.00 WATR
-ATOM 1707 HT HOH 434 8.55647 7.32457 25.3479 1.00 0.00 WATR
-ATOM 1708 OT HOH 435 9.31342 4.27548 27.8111 1.00 0.00 WATR
-ATOM 1709 HT HOH 435 10.0703 4.86136 27.8111 1.00 0.00 WATR
-ATOM 1710 HT HOH 435 8.55647 4.86136 27.8111 1.00 0.00 WATR
-ATOM 1711 OT HOH 436 6.85021 6.73869 27.8111 1.00 0.00 WATR
-ATOM 1712 HT HOH 436 7.60716 7.32457 27.8111 1.00 0.00 WATR
-ATOM 1713 HT HOH 436 6.09326 7.32457 27.8111 1.00 0.00 WATR
-ATOM 1714 OT HOH 437 6.85021 4.27548 30.2743 1.00 0.00 WATR
-ATOM 1715 HT HOH 437 7.60716 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1716 HT HOH 437 6.09326 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1717 OT HOH 438 9.31342 6.73869 30.2743 1.00 0.00 WATR
-ATOM 1718 HT HOH 438 10.0703 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1719 HT HOH 438 8.55647 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1720 OT HOH 439 9.31342 4.27548 32.7375 1.00 0.00 WATR
-ATOM 1721 HT HOH 439 10.0703 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1722 HT HOH 439 8.55647 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1650 OT HOH 415 9.31342 -0.6509 32.7375 1.00 0.00 WATR
+ATOM 1651 HT HOH 415 10.0703 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 1652 HT HOH 415 8.55647 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 1653 OT HOH 416 6.85021 1.81228 32.7375 1.00 0.00 WATR
+ATOM 1654 HT HOH 416 7.60716 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1655 HT HOH 416 6.09326 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1656 OT HOH 417 9.31342 6.73869 -4.2105 1.00 0.00 WATR
+ATOM 1657 HT HOH 417 10.0703 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1658 HT HOH 417 8.55647 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1659 OT HOH 418 9.31342 6.73869 5.64228 1.00 0.00 WATR
+ATOM 1660 HT HOH 418 10.0703 7.32457 5.64228 1.00 0.00 WATR
+ATOM 1661 HT HOH 418 8.55647 7.32457 5.64228 1.00 0.00 WATR
+ATOM 1662 OT HOH 419 9.31342 4.27548 8.10548 1.00 0.00 WATR
+ATOM 1663 HT HOH 419 10.0703 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1664 HT HOH 419 8.55647 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1665 OT HOH 420 6.85021 6.73869 8.10548 1.00 0.00 WATR
+ATOM 1666 HT HOH 420 7.60716 7.32457 8.10548 1.00 0.00 WATR
+ATOM 1667 HT HOH 420 6.09326 7.32457 8.10548 1.00 0.00 WATR
+ATOM 1668 OT HOH 421 6.85021 4.27548 10.5686 1.00 0.00 WATR
+ATOM 1669 HT HOH 421 7.60716 4.86136 10.5686 1.00 0.00 WATR
+ATOM 1670 HT HOH 421 6.09326 4.86136 10.5686 1.00 0.00 WATR
+ATOM 1671 OT HOH 422 9.31342 6.73869 10.5686 1.00 0.00 WATR
+ATOM 1672 HT HOH 422 10.0703 7.32457 10.5686 1.00 0.00 WATR
+ATOM 1673 HT HOH 422 8.55647 7.32457 10.5686 1.00 0.00 WATR
+ATOM 1674 OT HOH 423 9.31342 4.27548 13.0318 1.00 0.00 WATR
+ATOM 1675 HT HOH 423 10.0703 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1676 HT HOH 423 8.55647 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1677 OT HOH 424 6.85021 6.73869 13.0318 1.00 0.00 WATR
+ATOM 1678 HT HOH 424 7.60716 7.32457 13.0318 1.00 0.00 WATR
+ATOM 1679 HT HOH 424 6.09326 7.32457 13.0318 1.00 0.00 WATR
+ATOM 1680 OT HOH 425 6.85021 4.27548 15.4951 1.00 0.00 WATR
+ATOM 1681 HT HOH 425 7.60716 4.86136 15.4951 1.00 0.00 WATR
+ATOM 1682 HT HOH 425 6.09326 4.86136 15.4951 1.00 0.00 WATR
+ATOM 1683 OT HOH 426 9.31342 6.73869 15.4951 1.00 0.00 WATR
+ATOM 1684 HT HOH 426 10.0703 7.32457 15.4951 1.00 0.00 WATR
+ATOM 1685 HT HOH 426 8.55647 7.32457 15.4951 1.00 0.00 WATR
+ATOM 1686 OT HOH 427 9.31342 4.27548 17.9583 1.00 0.00 WATR
+ATOM 1687 HT HOH 427 10.0703 4.86136 17.9583 1.00 0.00 WATR
+ATOM 1688 HT HOH 427 8.55647 4.86136 17.9583 1.00 0.00 WATR
+ATOM 1689 OT HOH 428 6.85021 6.73869 17.9583 1.00 0.00 WATR
+ATOM 1690 HT HOH 428 7.60716 7.32457 17.9583 1.00 0.00 WATR
+ATOM 1691 HT HOH 428 6.09326 7.32457 17.9583 1.00 0.00 WATR
+ATOM 1692 OT HOH 429 6.85021 4.27548 20.4215 1.00 0.00 WATR
+ATOM 1693 HT HOH 429 7.60716 4.86136 20.4215 1.00 0.00 WATR
+ATOM 1694 HT HOH 429 6.09326 4.86136 20.4215 1.00 0.00 WATR
+ATOM 1695 OT HOH 430 9.31342 6.73869 20.4215 1.00 0.00 WATR
+ATOM 1696 HT HOH 430 10.0703 7.32457 20.4215 1.00 0.00 WATR
+ATOM 1697 HT HOH 430 8.55647 7.32457 20.4215 1.00 0.00 WATR
+ATOM 1698 OT HOH 431 9.31342 4.27548 22.8847 1.00 0.00 WATR
+ATOM 1699 HT HOH 431 10.0703 4.86136 22.8847 1.00 0.00 WATR
+ATOM 1700 HT HOH 431 8.55647 4.86136 22.8847 1.00 0.00 WATR
+ATOM 1701 OT HOH 432 6.85021 6.73869 22.8847 1.00 0.00 WATR
+ATOM 1702 HT HOH 432 7.60716 7.32457 22.8847 1.00 0.00 WATR
+ATOM 1703 HT HOH 432 6.09326 7.32457 22.8847 1.00 0.00 WATR
+ATOM 1704 OT HOH 433 6.85021 4.27548 25.3479 1.00 0.00 WATR
+ATOM 1705 HT HOH 433 7.60716 4.86136 25.3479 1.00 0.00 WATR
+ATOM 1706 HT HOH 433 6.09326 4.86136 25.3479 1.00 0.00 WATR
+ATOM 1707 OT HOH 434 9.31342 6.73869 25.3479 1.00 0.00 WATR
+ATOM 1708 HT HOH 434 10.0703 7.32457 25.3479 1.00 0.00 WATR
+ATOM 1709 HT HOH 434 8.55647 7.32457 25.3479 1.00 0.00 WATR
+ATOM 1710 OT HOH 435 9.31342 4.27548 27.8111 1.00 0.00 WATR
+ATOM 1711 HT HOH 435 10.0703 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1712 HT HOH 435 8.55647 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1713 OT HOH 436 6.85021 6.73869 27.8111 1.00 0.00 WATR
+ATOM 1714 HT HOH 436 7.60716 7.32457 27.8111 1.00 0.00 WATR
+ATOM 1715 HT HOH 436 6.09326 7.32457 27.8111 1.00 0.00 WATR
+ATOM 1716 OT HOH 437 6.85021 4.27548 30.2743 1.00 0.00 WATR
+ATOM 1717 HT HOH 437 7.60716 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1718 HT HOH 437 6.09326 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1719 OT HOH 438 9.31342 6.73869 30.2743 1.00 0.00 WATR
+ATOM 1720 HT HOH 438 10.0703 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1721 HT HOH 438 8.55647 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1722 SOD ION 439 9.31342 4.27548 32.7375 1.00 0.00 SALT
ATOM 1723 OT HOH 440 6.85021 6.73869 32.7375 1.00 0.00 WATR
ATOM 1724 HT HOH 440 7.60716 7.32457 32.7375 1.00 0.00 WATR
ATOM 1725 HT HOH 440 6.09326 7.32457 32.7375 1.00 0.00 WATR
@@ -1889,62 +1889,62 @@ ATOM 1884 HT HOH 493 6.09326 19.6406 -4.2105 1.00 0.00 WATR
ATOM 1885 OT HOH 494 9.31342 21.5179 -4.2105 1.00 0.00 WATR
ATOM 1886 HT HOH 494 10.0703 22.1038 -4.2105 1.00 0.00 WATR
ATOM 1887 HT HOH 494 8.55647 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1888 OT HOH 495 9.31342 19.0547 -1.7473 1.00 0.00 WATR
-ATOM 1889 HT HOH 495 10.0703 19.6406 -1.7473 1.00 0.00 WATR
-ATOM 1890 HT HOH 495 8.55647 19.6406 -1.7473 1.00 0.00 WATR
-ATOM 1891 OT HOH 496 6.85021 21.5179 -1.7473 1.00 0.00 WATR
-ATOM 1892 HT HOH 496 7.60716 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1893 HT HOH 496 6.09326 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1894 OT HOH 497 6.85021 19.0547 0.71587 1.00 0.00 WATR
-ATOM 1895 HT HOH 497 7.60716 19.6406 0.71587 1.00 0.00 WATR
-ATOM 1896 HT HOH 497 6.09326 19.6406 0.71587 1.00 0.00 WATR
-ATOM 1897 OT HOH 498 9.31342 21.5179 0.71587 1.00 0.00 WATR
-ATOM 1898 HT HOH 498 10.0703 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1899 HT HOH 498 8.55647 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1900 OT HOH 499 9.31342 19.0547 3.17907 1.00 0.00 WATR
-ATOM 1901 HT HOH 499 10.0703 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1902 HT HOH 499 8.55647 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1903 OT HOH 500 6.85021 21.5179 3.17907 1.00 0.00 WATR
-ATOM 1904 HT HOH 500 7.60716 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1905 HT HOH 500 6.09326 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1906 OT HOH 501 9.31342 21.5179 5.64228 1.00 0.00 WATR
-ATOM 1907 HT HOH 501 10.0703 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1908 HT HOH 501 8.55647 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1909 OT HOH 502 9.31342 19.0547 8.10548 1.00 0.00 WATR
-ATOM 1910 HT HOH 502 10.0703 19.6406 8.10548 1.00 0.00 WATR
-ATOM 1911 HT HOH 502 8.55647 19.6406 8.10548 1.00 0.00 WATR
-ATOM 1912 SOD ION 503 6.85021 21.5179 8.10548 1.00 0.00 SALT
-ATOM 1913 OT HOH 504 6.85021 19.0547 10.5686 1.00 0.00 WATR
-ATOM 1914 HT HOH 504 7.60716 19.6406 10.5686 1.00 0.00 WATR
-ATOM 1915 HT HOH 504 6.09326 19.6406 10.5686 1.00 0.00 WATR
-ATOM 1916 OT HOH 505 9.31342 21.5179 10.5686 1.00 0.00 WATR
-ATOM 1917 HT HOH 505 10.0703 22.1038 10.5686 1.00 0.00 WATR
-ATOM 1918 HT HOH 505 8.55647 22.1038 10.5686 1.00 0.00 WATR
-ATOM 1919 OT HOH 506 9.31342 19.0547 13.0318 1.00 0.00 WATR
-ATOM 1920 HT HOH 506 10.0703 19.6406 13.0318 1.00 0.00 WATR
-ATOM 1921 HT HOH 506 8.55647 19.6406 13.0318 1.00 0.00 WATR
-ATOM 1922 OT HOH 507 6.85021 21.5179 13.0318 1.00 0.00 WATR
-ATOM 1923 HT HOH 507 7.60716 22.1038 13.0318 1.00 0.00 WATR
-ATOM 1924 HT HOH 507 6.09326 22.1038 13.0318 1.00 0.00 WATR
-ATOM 1925 OT HOH 508 6.85021 19.0547 15.4951 1.00 0.00 WATR
-ATOM 1926 HT HOH 508 7.60716 19.6406 15.4951 1.00 0.00 WATR
-ATOM 1927 HT HOH 508 6.09326 19.6406 15.4951 1.00 0.00 WATR
-ATOM 1928 OT HOH 509 9.31342 21.5179 15.4951 1.00 0.00 WATR
-ATOM 1929 HT HOH 509 10.0703 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1930 HT HOH 509 8.55647 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1931 OT HOH 510 9.31342 19.0547 17.9583 1.00 0.00 WATR
-ATOM 1932 HT HOH 510 10.0703 19.6406 17.9583 1.00 0.00 WATR
-ATOM 1933 HT HOH 510 8.55647 19.6406 17.9583 1.00 0.00 WATR
-ATOM 1934 OT HOH 511 6.85021 21.5179 17.9583 1.00 0.00 WATR
-ATOM 1935 HT HOH 511 7.60716 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1936 HT HOH 511 6.09326 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1937 OT HOH 512 6.85021 19.0547 20.4215 1.00 0.00 WATR
-ATOM 1938 HT HOH 512 7.60716 19.6406 20.4215 1.00 0.00 WATR
-ATOM 1939 HT HOH 512 6.09326 19.6406 20.4215 1.00 0.00 WATR
-ATOM 1940 OT HOH 513 9.31342 21.5179 20.4215 1.00 0.00 WATR
-ATOM 1941 HT HOH 513 10.0703 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1942 HT HOH 513 8.55647 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1943 SOD ION 514 9.31342 19.0547 22.8847 1.00 0.00 SALT
+ATOM 1888 SOD ION 495 9.31342 19.0547 -1.7473 1.00 0.00 SALT
+ATOM 1889 OT HOH 496 6.85021 21.5179 -1.7473 1.00 0.00 WATR
+ATOM 1890 HT HOH 496 7.60716 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1891 HT HOH 496 6.09326 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1892 OT HOH 497 6.85021 19.0547 0.71587 1.00 0.00 WATR
+ATOM 1893 HT HOH 497 7.60716 19.6406 0.71587 1.00 0.00 WATR
+ATOM 1894 HT HOH 497 6.09326 19.6406 0.71587 1.00 0.00 WATR
+ATOM 1895 SOD ION 498 9.31342 21.5179 0.71587 1.00 0.00 SALT
+ATOM 1896 OT HOH 499 9.31342 19.0547 3.17907 1.00 0.00 WATR
+ATOM 1897 HT HOH 499 10.0703 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1898 HT HOH 499 8.55647 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1899 OT HOH 500 6.85021 21.5179 3.17907 1.00 0.00 WATR
+ATOM 1900 HT HOH 500 7.60716 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1901 HT HOH 500 6.09326 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1902 OT HOH 501 9.31342 21.5179 5.64228 1.00 0.00 WATR
+ATOM 1903 HT HOH 501 10.0703 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1904 HT HOH 501 8.55647 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1905 OT HOH 502 9.31342 19.0547 8.10548 1.00 0.00 WATR
+ATOM 1906 HT HOH 502 10.0703 19.6406 8.10548 1.00 0.00 WATR
+ATOM 1907 HT HOH 502 8.55647 19.6406 8.10548 1.00 0.00 WATR
+ATOM 1908 OT HOH 503 6.85021 21.5179 8.10548 1.00 0.00 WATR
+ATOM 1909 HT HOH 503 7.60716 22.1038 8.10548 1.00 0.00 WATR
+ATOM 1910 HT HOH 503 6.09326 22.1038 8.10548 1.00 0.00 WATR
+ATOM 1911 OT HOH 504 6.85021 19.0547 10.5686 1.00 0.00 WATR
+ATOM 1912 HT HOH 504 7.60716 19.6406 10.5686 1.00 0.00 WATR
+ATOM 1913 HT HOH 504 6.09326 19.6406 10.5686 1.00 0.00 WATR
+ATOM 1914 OT HOH 505 9.31342 21.5179 10.5686 1.00 0.00 WATR
+ATOM 1915 HT HOH 505 10.0703 22.1038 10.5686 1.00 0.00 WATR
+ATOM 1916 HT HOH 505 8.55647 22.1038 10.5686 1.00 0.00 WATR
+ATOM 1917 OT HOH 506 9.31342 19.0547 13.0318 1.00 0.00 WATR
+ATOM 1918 HT HOH 506 10.0703 19.6406 13.0318 1.00 0.00 WATR
+ATOM 1919 HT HOH 506 8.55647 19.6406 13.0318 1.00 0.00 WATR
+ATOM 1920 OT HOH 507 6.85021 21.5179 13.0318 1.00 0.00 WATR
+ATOM 1921 HT HOH 507 7.60716 22.1038 13.0318 1.00 0.00 WATR
+ATOM 1922 HT HOH 507 6.09326 22.1038 13.0318 1.00 0.00 WATR
+ATOM 1923 OT HOH 508 6.85021 19.0547 15.4951 1.00 0.00 WATR
+ATOM 1924 HT HOH 508 7.60716 19.6406 15.4951 1.00 0.00 WATR
+ATOM 1925 HT HOH 508 6.09326 19.6406 15.4951 1.00 0.00 WATR
+ATOM 1926 OT HOH 509 9.31342 21.5179 15.4951 1.00 0.00 WATR
+ATOM 1927 HT HOH 509 10.0703 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1928 HT HOH 509 8.55647 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1929 OT HOH 510 9.31342 19.0547 17.9583 1.00 0.00 WATR
+ATOM 1930 HT HOH 510 10.0703 19.6406 17.9583 1.00 0.00 WATR
+ATOM 1931 HT HOH 510 8.55647 19.6406 17.9583 1.00 0.00 WATR
+ATOM 1932 OT HOH 511 6.85021 21.5179 17.9583 1.00 0.00 WATR
+ATOM 1933 HT HOH 511 7.60716 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1934 HT HOH 511 6.09326 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1935 OT HOH 512 6.85021 19.0547 20.4215 1.00 0.00 WATR
+ATOM 1936 HT HOH 512 7.60716 19.6406 20.4215 1.00 0.00 WATR
+ATOM 1937 HT HOH 512 6.09326 19.6406 20.4215 1.00 0.00 WATR
+ATOM 1938 OT HOH 513 9.31342 21.5179 20.4215 1.00 0.00 WATR
+ATOM 1939 HT HOH 513 10.0703 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1940 HT HOH 513 8.55647 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1941 OT HOH 514 9.31342 19.0547 22.8847 1.00 0.00 WATR
+ATOM 1942 HT HOH 514 10.0703 19.6406 22.8847 1.00 0.00 WATR
+ATOM 1943 HT HOH 514 8.55647 19.6406 22.8847 1.00 0.00 WATR
ATOM 1944 OT HOH 515 6.85021 21.5179 22.8847 1.00 0.00 WATR
ATOM 1945 HT HOH 515 7.60716 22.1038 22.8847 1.00 0.00 WATR
ATOM 1946 HT HOH 515 6.09326 22.1038 22.8847 1.00 0.00 WATR
@@ -1957,13 +1957,13 @@ ATOM 1952 HT HOH 517 8.55647 22.1038 25.3479 1.00 0.00 WATR
ATOM 1953 OT HOH 518 9.31342 19.0547 27.8111 1.00 0.00 WATR
ATOM 1954 HT HOH 518 10.0703 19.6406 27.8111 1.00 0.00 WATR
ATOM 1955 HT HOH 518 8.55647 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1956 SOD ION 519 6.85021 21.5179 27.8111 1.00 0.00 SALT
-ATOM 1957 OT HOH 520 6.85021 19.0547 30.2743 1.00 0.00 WATR
-ATOM 1958 HT HOH 520 7.60716 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1959 HT HOH 520 6.09326 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1960 OT HOH 521 9.31342 21.5179 30.2743 1.00 0.00 WATR
-ATOM 1961 HT HOH 521 10.0703 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1962 HT HOH 521 8.55647 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1956 OT HOH 519 6.85021 21.5179 27.8111 1.00 0.00 WATR
+ATOM 1957 HT HOH 519 7.60716 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1958 HT HOH 519 6.09326 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1959 OT HOH 520 6.85021 19.0547 30.2743 1.00 0.00 WATR
+ATOM 1960 HT HOH 520 7.60716 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1961 HT HOH 520 6.09326 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1962 SOD ION 521 9.31342 21.5179 30.2743 1.00 0.00 SALT
ATOM 1963 OT HOH 522 9.31342 19.0547 32.7375 1.00 0.00 WATR
ATOM 1964 HT HOH 522 10.0703 19.6406 32.7375 1.00 0.00 WATR
ATOM 1965 HT HOH 522 8.55647 19.6406 32.7375 1.00 0.00 WATR
diff --git a/tools/ch2lmp/example/1ac7_ctrl.psf b/tools/ch2lmp/example/1ac7_ctrl.psf
index 59475bb007..8fc206d590 100644
--- a/tools/ch2lmp/example/1ac7_ctrl.psf
+++ b/tools/ch2lmp/example/1ac7_ctrl.psf
@@ -2,7 +2,7 @@ PSF
2 !NTITLE
REMARKS CONTROL PSF 1ac7_ctrl.psf
- REMARKS CREATED BY charmm2lammps v1.9.1 ON Wed Oct 5 18:18:20 EDT 2016
+ REMARKS CREATED BY charmm2lammps v1.9.1 ON Sun Jan 28 05:46:18 EST 2018
1968 !NATOM
1 A 1 ADE P 82 1.50000000e+00 30.9740 0
@@ -595,109 +595,109 @@ PSF
588 WATR 21 HOH OT 70 -8.34000000e-01 15.9994 0
589 WATR 21 HOH HT 1 4.17000000e-01 1.00800 0
590 WATR 21 HOH HT 1 4.17000000e-01 1.00800 0
- 591 SALT 1 ION SOD 90 1.00000000e+00 22.9897 0
- 592 WATR 22 HOH OT 70 -8.34000000e-01 15.9994 0
+ 591 WATR 22 HOH OT 70 -8.34000000e-01 15.9994 0
+ 592 WATR 22 HOH HT 1 4.17000000e-01 1.00800 0
593 WATR 22 HOH HT 1 4.17000000e-01 1.00800 0
- 594 WATR 22 HOH HT 1 4.17000000e-01 1.00800 0
- 595 WATR 23 HOH OT 70 -8.34000000e-01 15.9994 0
+ 594 WATR 23 HOH OT 70 -8.34000000e-01 15.9994 0
+ 595 WATR 23 HOH HT 1 4.17000000e-01 1.00800 0
596 WATR 23 HOH HT 1 4.17000000e-01 1.00800 0
- 597 WATR 23 HOH HT 1 4.17000000e-01 1.00800 0
- 598 WATR 24 HOH OT 70 -8.34000000e-01 15.9994 0
+ 597 WATR 24 HOH OT 70 -8.34000000e-01 15.9994 0
+ 598 WATR 24 HOH HT 1 4.17000000e-01 1.00800 0
599 WATR 24 HOH HT 1 4.17000000e-01 1.00800 0
- 600 WATR 24 HOH HT 1 4.17000000e-01 1.00800 0
- 601 WATR 25 HOH OT 70 -8.34000000e-01 15.9994 0
+ 600 WATR 25 HOH OT 70 -8.34000000e-01 15.9994 0
+ 601 WATR 25 HOH HT 1 4.17000000e-01 1.00800 0
602 WATR 25 HOH HT 1 4.17000000e-01 1.00800 0
- 603 WATR 25 HOH HT 1 4.17000000e-01 1.00800 0
- 604 WATR 26 HOH OT 70 -8.34000000e-01 15.9994 0
+ 603 WATR 26 HOH OT 70 -8.34000000e-01 15.9994 0
+ 604 WATR 26 HOH HT 1 4.17000000e-01 1.00800 0
605 WATR 26 HOH HT 1 4.17000000e-01 1.00800 0
- 606 WATR 26 HOH HT 1 4.17000000e-01 1.00800 0
- 607 WATR 27 HOH OT 70 -8.34000000e-01 15.9994 0
+ 606 WATR 27 HOH OT 70 -8.34000000e-01 15.9994 0
+ 607 WATR 27 HOH HT 1 4.17000000e-01 1.00800 0
608 WATR 27 HOH HT 1 4.17000000e-01 1.00800 0
- 609 WATR 27 HOH HT 1 4.17000000e-01 1.00800 0
- 610 WATR 28 HOH OT 70 -8.34000000e-01 15.9994 0
+ 609 WATR 28 HOH OT 70 -8.34000000e-01 15.9994 0
+ 610 WATR 28 HOH HT 1 4.17000000e-01 1.00800 0
611 WATR 28 HOH HT 1 4.17000000e-01 1.00800 0
- 612 WATR 28 HOH HT 1 4.17000000e-01 1.00800 0
- 613 WATR 29 HOH OT 70 -8.34000000e-01 15.9994 0
+ 612 WATR 29 HOH OT 70 -8.34000000e-01 15.9994 0
+ 613 WATR 29 HOH HT 1 4.17000000e-01 1.00800 0
614 WATR 29 HOH HT 1 4.17000000e-01 1.00800 0
- 615 WATR 29 HOH HT 1 4.17000000e-01 1.00800 0
- 616 WATR 30 HOH OT 70 -8.34000000e-01 15.9994 0
+ 615 WATR 30 HOH OT 70 -8.34000000e-01 15.9994 0
+ 616 WATR 30 HOH HT 1 4.17000000e-01 1.00800 0
617 WATR 30 HOH HT 1 4.17000000e-01 1.00800 0
- 618 WATR 30 HOH HT 1 4.17000000e-01 1.00800 0
- 619 WATR 31 HOH OT 70 -8.34000000e-01 15.9994 0
+ 618 WATR 31 HOH OT 70 -8.34000000e-01 15.9994 0
+ 619 WATR 31 HOH HT 1 4.17000000e-01 1.00800 0
620 WATR 31 HOH HT 1 4.17000000e-01 1.00800 0
- 621 WATR 31 HOH HT 1 4.17000000e-01 1.00800 0
- 622 WATR 32 HOH OT 70 -8.34000000e-01 15.9994 0
+ 621 WATR 32 HOH OT 70 -8.34000000e-01 15.9994 0
+ 622 WATR 32 HOH HT 1 4.17000000e-01 1.00800 0
623 WATR 32 HOH HT 1 4.17000000e-01 1.00800 0
- 624 WATR 32 HOH HT 1 4.17000000e-01 1.00800 0
- 625 WATR 33 HOH OT 70 -8.34000000e-01 15.9994 0
+ 624 WATR 33 HOH OT 70 -8.34000000e-01 15.9994 0
+ 625 WATR 33 HOH HT 1 4.17000000e-01 1.00800 0
626 WATR 33 HOH HT 1 4.17000000e-01 1.00800 0
- 627 WATR 33 HOH HT 1 4.17000000e-01 1.00800 0
- 628 WATR 34 HOH OT 70 -8.34000000e-01 15.9994 0
+ 627 WATR 34 HOH OT 70 -8.34000000e-01 15.9994 0
+ 628 WATR 34 HOH HT 1 4.17000000e-01 1.00800 0
629 WATR 34 HOH HT 1 4.17000000e-01 1.00800 0
- 630 WATR 34 HOH HT 1 4.17000000e-01 1.00800 0
- 631 WATR 35 HOH OT 70 -8.34000000e-01 15.9994 0
+ 630 WATR 35 HOH OT 70 -8.34000000e-01 15.9994 0
+ 631 WATR 35 HOH HT 1 4.17000000e-01 1.00800 0
632 WATR 35 HOH HT 1 4.17000000e-01 1.00800 0
- 633 WATR 35 HOH HT 1 4.17000000e-01 1.00800 0
- 634 WATR 36 HOH OT 70 -8.34000000e-01 15.9994 0
+ 633 WATR 36 HOH OT 70 -8.34000000e-01 15.9994 0
+ 634 WATR 36 HOH HT 1 4.17000000e-01 1.00800 0
635 WATR 36 HOH HT 1 4.17000000e-01 1.00800 0
- 636 WATR 36 HOH HT 1 4.17000000e-01 1.00800 0
- 637 WATR 37 HOH OT 70 -8.34000000e-01 15.9994 0
+ 636 WATR 37 HOH OT 70 -8.34000000e-01 15.9994 0
+ 637 WATR 37 HOH HT 1 4.17000000e-01 1.00800 0
638 WATR 37 HOH HT 1 4.17000000e-01 1.00800 0
- 639 WATR 37 HOH HT 1 4.17000000e-01 1.00800 0
- 640 WATR 38 HOH OT 70 -8.34000000e-01 15.9994 0
+ 639 WATR 38 HOH OT 70 -8.34000000e-01 15.9994 0
+ 640 WATR 38 HOH HT 1 4.17000000e-01 1.00800 0
641 WATR 38 HOH HT 1 4.17000000e-01 1.00800 0
- 642 WATR 38 HOH HT 1 4.17000000e-01 1.00800 0
- 643 WATR 39 HOH OT 70 -8.34000000e-01 15.9994 0
+ 642 WATR 39 HOH OT 70 -8.34000000e-01 15.9994 0
+ 643 WATR 39 HOH HT 1 4.17000000e-01 1.00800 0
644 WATR 39 HOH HT 1 4.17000000e-01 1.00800 0
- 645 WATR 39 HOH HT 1 4.17000000e-01 1.00800 0
- 646 WATR 40 HOH OT 70 -8.34000000e-01 15.9994 0
+ 645 WATR 40 HOH OT 70 -8.34000000e-01 15.9994 0
+ 646 WATR 40 HOH HT 1 4.17000000e-01 1.00800 0
647 WATR 40 HOH HT 1 4.17000000e-01 1.00800 0
- 648 WATR 40 HOH HT 1 4.17000000e-01 1.00800 0
- 649 WATR 41 HOH OT 70 -8.34000000e-01 15.9994 0
+ 648 WATR 41 HOH OT 70 -8.34000000e-01 15.9994 0
+ 649 WATR 41 HOH HT 1 4.17000000e-01 1.00800 0
650 WATR 41 HOH HT 1 4.17000000e-01 1.00800 0
- 651 WATR 41 HOH HT 1 4.17000000e-01 1.00800 0
- 652 WATR 42 HOH OT 70 -8.34000000e-01 15.9994 0
+ 651 WATR 42 HOH OT 70 -8.34000000e-01 15.9994 0
+ 652 WATR 42 HOH HT 1 4.17000000e-01 1.00800 0
653 WATR 42 HOH HT 1 4.17000000e-01 1.00800 0
- 654 WATR 42 HOH HT 1 4.17000000e-01 1.00800 0
- 655 WATR 43 HOH OT 70 -8.34000000e-01 15.9994 0
+ 654 WATR 43 HOH OT 70 -8.34000000e-01 15.9994 0
+ 655 WATR 43 HOH HT 1 4.17000000e-01 1.00800 0
656 WATR 43 HOH HT 1 4.17000000e-01 1.00800 0
- 657 WATR 43 HOH HT 1 4.17000000e-01 1.00800 0
- 658 WATR 44 HOH OT 70 -8.34000000e-01 15.9994 0
+ 657 WATR 44 HOH OT 70 -8.34000000e-01 15.9994 0
+ 658 WATR 44 HOH HT 1 4.17000000e-01 1.00800 0
659 WATR 44 HOH HT 1 4.17000000e-01 1.00800 0
- 660 WATR 44 HOH HT 1 4.17000000e-01 1.00800 0
- 661 WATR 45 HOH OT 70 -8.34000000e-01 15.9994 0
+ 660 WATR 45 HOH OT 70 -8.34000000e-01 15.9994 0
+ 661 WATR 45 HOH HT 1 4.17000000e-01 1.00800 0
662 WATR 45 HOH HT 1 4.17000000e-01 1.00800 0
- 663 WATR 45 HOH HT 1 4.17000000e-01 1.00800 0
- 664 WATR 46 HOH OT 70 -8.34000000e-01 15.9994 0
+ 663 WATR 46 HOH OT 70 -8.34000000e-01 15.9994 0
+ 664 WATR 46 HOH HT 1 4.17000000e-01 1.00800 0
665 WATR 46 HOH HT 1 4.17000000e-01 1.00800 0
- 666 WATR 46 HOH HT 1 4.17000000e-01 1.00800 0
- 667 WATR 47 HOH OT 70 -8.34000000e-01 15.9994 0
+ 666 WATR 47 HOH OT 70 -8.34000000e-01 15.9994 0
+ 667 WATR 47 HOH HT 1 4.17000000e-01 1.00800 0
668 WATR 47 HOH HT 1 4.17000000e-01 1.00800 0
- 669 WATR 47 HOH HT 1 4.17000000e-01 1.00800 0
- 670 WATR 48 HOH OT 70 -8.34000000e-01 15.9994 0
+ 669 WATR 48 HOH OT 70 -8.34000000e-01 15.9994 0
+ 670 WATR 48 HOH HT 1 4.17000000e-01 1.00800 0
671 WATR 48 HOH HT 1 4.17000000e-01 1.00800 0
- 672 WATR 48 HOH HT 1 4.17000000e-01 1.00800 0
- 673 WATR 49 HOH OT 70 -8.34000000e-01 15.9994 0
+ 672 WATR 49 HOH OT 70 -8.34000000e-01 15.9994 0
+ 673 WATR 49 HOH HT 1 4.17000000e-01 1.00800 0
674 WATR 49 HOH HT 1 4.17000000e-01 1.00800 0
- 675 WATR 49 HOH HT 1 4.17000000e-01 1.00800 0
- 676 WATR 50 HOH OT 70 -8.34000000e-01 15.9994 0
+ 675 WATR 50 HOH OT 70 -8.34000000e-01 15.9994 0
+ 676 WATR 50 HOH HT 1 4.17000000e-01 1.00800 0
677 WATR 50 HOH HT 1 4.17000000e-01 1.00800 0
- 678 WATR 50 HOH HT 1 4.17000000e-01 1.00800 0
- 679 WATR 51 HOH OT 70 -8.34000000e-01 15.9994 0
+ 678 WATR 51 HOH OT 70 -8.34000000e-01 15.9994 0
+ 679 WATR 51 HOH HT 1 4.17000000e-01 1.00800 0
680 WATR 51 HOH HT 1 4.17000000e-01 1.00800 0
- 681 WATR 51 HOH HT 1 4.17000000e-01 1.00800 0
- 682 WATR 52 HOH OT 70 -8.34000000e-01 15.9994 0
+ 681 WATR 52 HOH OT 70 -8.34000000e-01 15.9994 0
+ 682 WATR 52 HOH HT 1 4.17000000e-01 1.00800 0
683 WATR 52 HOH HT 1 4.17000000e-01 1.00800 0
- 684 WATR 52 HOH HT 1 4.17000000e-01 1.00800 0
- 685 WATR 53 HOH OT 70 -8.34000000e-01 15.9994 0
+ 684 WATR 53 HOH OT 70 -8.34000000e-01 15.9994 0
+ 685 WATR 53 HOH HT 1 4.17000000e-01 1.00800 0
686 WATR 53 HOH HT 1 4.17000000e-01 1.00800 0
- 687 WATR 53 HOH HT 1 4.17000000e-01 1.00800 0
- 688 WATR 54 HOH OT 70 -8.34000000e-01 15.9994 0
+ 687 WATR 54 HOH OT 70 -8.34000000e-01 15.9994 0
+ 688 WATR 54 HOH HT 1 4.17000000e-01 1.00800 0
689 WATR 54 HOH HT 1 4.17000000e-01 1.00800 0
- 690 WATR 54 HOH HT 1 4.17000000e-01 1.00800 0
- 691 WATR 55 HOH OT 70 -8.34000000e-01 15.9994 0
+ 690 WATR 55 HOH OT 70 -8.34000000e-01 15.9994 0
+ 691 WATR 55 HOH HT 1 4.17000000e-01 1.00800 0
692 WATR 55 HOH HT 1 4.17000000e-01 1.00800 0
- 693 WATR 55 HOH HT 1 4.17000000e-01 1.00800 0
+ 693 SALT 1 ION SOD 90 1.00000000e+00 22.9897 0
694 WATR 56 HOH OT 70 -8.34000000e-01 15.9994 0
695 WATR 56 HOH HT 1 4.17000000e-01 1.00800 0
696 WATR 56 HOH HT 1 4.17000000e-01 1.00800 0
@@ -818,40 +818,40 @@ PSF
811 WATR 95 HOH OT 70 -8.34000000e-01 15.9994 0
812 WATR 95 HOH HT 1 4.17000000e-01 1.00800 0
813 WATR 95 HOH HT 1 4.17000000e-01 1.00800 0
- 814 WATR 96 HOH OT 70 -8.34000000e-01 15.9994 0
- 815 WATR 96 HOH HT 1 4.17000000e-01 1.00800 0
+ 814 SALT 2 ION SOD 90 1.00000000e+00 22.9897 0
+ 815 WATR 96 HOH OT 70 -8.34000000e-01 15.9994 0
816 WATR 96 HOH HT 1 4.17000000e-01 1.00800 0
- 817 WATR 97 HOH OT 70 -8.34000000e-01 15.9994 0
- 818 WATR 97 HOH HT 1 4.17000000e-01 1.00800 0
+ 817 WATR 96 HOH HT 1 4.17000000e-01 1.00800 0
+ 818 WATR 97 HOH OT 70 -8.34000000e-01 15.9994 0
819 WATR 97 HOH HT 1 4.17000000e-01 1.00800 0
- 820 WATR 98 HOH OT 70 -8.34000000e-01 15.9994 0
- 821 WATR 98 HOH HT 1 4.17000000e-01 1.00800 0
+ 820 WATR 97 HOH HT 1 4.17000000e-01 1.00800 0
+ 821 WATR 98 HOH OT 70 -8.34000000e-01 15.9994 0
822 WATR 98 HOH HT 1 4.17000000e-01 1.00800 0
- 823 WATR 99 HOH OT 70 -8.34000000e-01 15.9994 0
- 824 WATR 99 HOH HT 1 4.17000000e-01 1.00800 0
+ 823 WATR 98 HOH HT 1 4.17000000e-01 1.00800 0
+ 824 WATR 99 HOH OT 70 -8.34000000e-01 15.9994 0
825 WATR 99 HOH HT 1 4.17000000e-01 1.00800 0
- 826 WATR 100 HOH OT 70 -8.34000000e-01 15.9994 0
- 827 WATR 100 HOH HT 1 4.17000000e-01 1.00800 0
+ 826 WATR 99 HOH HT 1 4.17000000e-01 1.00800 0
+ 827 WATR 100 HOH OT 70 -8.34000000e-01 15.9994 0
828 WATR 100 HOH HT 1 4.17000000e-01 1.00800 0
- 829 WATR 101 HOH OT 70 -8.34000000e-01 15.9994 0
- 830 WATR 101 HOH HT 1 4.17000000e-01 1.00800 0
+ 829 WATR 100 HOH HT 1 4.17000000e-01 1.00800 0
+ 830 WATR 101 HOH OT 70 -8.34000000e-01 15.9994 0
831 WATR 101 HOH HT 1 4.17000000e-01 1.00800 0
- 832 WATR 102 HOH OT 70 -8.34000000e-01 15.9994 0
- 833 WATR 102 HOH HT 1 4.17000000e-01 1.00800 0
+ 832 WATR 101 HOH HT 1 4.17000000e-01 1.00800 0
+ 833 WATR 102 HOH OT 70 -8.34000000e-01 15.9994 0
834 WATR 102 HOH HT 1 4.17000000e-01 1.00800 0
- 835 WATR 103 HOH OT 70 -8.34000000e-01 15.9994 0
- 836 WATR 103 HOH HT 1 4.17000000e-01 1.00800 0
+ 835 WATR 102 HOH HT 1 4.17000000e-01 1.00800 0
+ 836 WATR 103 HOH OT 70 -8.34000000e-01 15.9994 0
837 WATR 103 HOH HT 1 4.17000000e-01 1.00800 0
- 838 WATR 104 HOH OT 70 -8.34000000e-01 15.9994 0
- 839 WATR 104 HOH HT 1 4.17000000e-01 1.00800 0
+ 838 WATR 103 HOH HT 1 4.17000000e-01 1.00800 0
+ 839 WATR 104 HOH OT 70 -8.34000000e-01 15.9994 0
840 WATR 104 HOH HT 1 4.17000000e-01 1.00800 0
- 841 WATR 105 HOH OT 70 -8.34000000e-01 15.9994 0
- 842 WATR 105 HOH HT 1 4.17000000e-01 1.00800 0
+ 841 WATR 104 HOH HT 1 4.17000000e-01 1.00800 0
+ 842 WATR 105 HOH OT 70 -8.34000000e-01 15.9994 0
843 WATR 105 HOH HT 1 4.17000000e-01 1.00800 0
- 844 WATR 106 HOH OT 70 -8.34000000e-01 15.9994 0
- 845 WATR 106 HOH HT 1 4.17000000e-01 1.00800 0
+ 844 WATR 105 HOH HT 1 4.17000000e-01 1.00800 0
+ 845 WATR 106 HOH OT 70 -8.34000000e-01 15.9994 0
846 WATR 106 HOH HT 1 4.17000000e-01 1.00800 0
- 847 SALT 2 ION SOD 90 1.00000000e+00 22.9897 0
+ 847 WATR 106 HOH HT 1 4.17000000e-01 1.00800 0
848 WATR 107 HOH OT 70 -8.34000000e-01 15.9994 0
849 WATR 107 HOH HT 1 4.17000000e-01 1.00800 0
850 WATR 107 HOH HT 1 4.17000000e-01 1.00800 0
@@ -864,10 +864,10 @@ PSF
857 WATR 110 HOH OT 70 -8.34000000e-01 15.9994 0
858 WATR 110 HOH HT 1 4.17000000e-01 1.00800 0
859 WATR 110 HOH HT 1 4.17000000e-01 1.00800 0
- 860 SALT 3 ION SOD 90 1.00000000e+00 22.9897 0
- 861 WATR 111 HOH OT 70 -8.34000000e-01 15.9994 0
+ 860 WATR 111 HOH OT 70 -8.34000000e-01 15.9994 0
+ 861 WATR 111 HOH HT 1 4.17000000e-01 1.00800 0
862 WATR 111 HOH HT 1 4.17000000e-01 1.00800 0
- 863 WATR 111 HOH HT 1 4.17000000e-01 1.00800 0
+ 863 SALT 3 ION SOD 90 1.00000000e+00 22.9897 0
864 WATR 112 HOH OT 70 -8.34000000e-01 15.9994 0
865 WATR 112 HOH HT 1 4.17000000e-01 1.00800 0
866 WATR 112 HOH HT 1 4.17000000e-01 1.00800 0
@@ -907,95 +907,95 @@ PSF
900 WATR 124 HOH OT 70 -8.34000000e-01 15.9994 0
901 WATR 124 HOH HT 1 4.17000000e-01 1.00800 0
902 WATR 124 HOH HT 1 4.17000000e-01 1.00800 0
- 903 SALT 4 ION SOD 90 1.00000000e+00 22.9897 0
- 904 WATR 125 HOH OT 70 -8.34000000e-01 15.9994 0
+ 903 WATR 125 HOH OT 70 -8.34000000e-01 15.9994 0
+ 904 WATR 125 HOH HT 1 4.17000000e-01 1.00800 0
905 WATR 125 HOH HT 1 4.17000000e-01 1.00800 0
- 906 WATR 125 HOH HT 1 4.17000000e-01 1.00800 0
- 907 WATR 126 HOH OT 70 -8.34000000e-01 15.9994 0
+ 906 WATR 126 HOH OT 70 -8.34000000e-01 15.9994 0
+ 907 WATR 126 HOH HT 1 4.17000000e-01 1.00800 0
908 WATR 126 HOH HT 1 4.17000000e-01 1.00800 0
- 909 WATR 126 HOH HT 1 4.17000000e-01 1.00800 0
- 910 WATR 127 HOH OT 70 -8.34000000e-01 15.9994 0
+ 909 WATR 127 HOH OT 70 -8.34000000e-01 15.9994 0
+ 910 WATR 127 HOH HT 1 4.17000000e-01 1.00800 0
911 WATR 127 HOH HT 1 4.17000000e-01 1.00800 0
- 912 WATR 127 HOH HT 1 4.17000000e-01 1.00800 0
- 913 WATR 128 HOH OT 70 -8.34000000e-01 15.9994 0
+ 912 WATR 128 HOH OT 70 -8.34000000e-01 15.9994 0
+ 913 WATR 128 HOH HT 1 4.17000000e-01 1.00800 0
914 WATR 128 HOH HT 1 4.17000000e-01 1.00800 0
- 915 WATR 128 HOH HT 1 4.17000000e-01 1.00800 0
- 916 WATR 129 HOH OT 70 -8.34000000e-01 15.9994 0
+ 915 WATR 129 HOH OT 70 -8.34000000e-01 15.9994 0
+ 916 WATR 129 HOH HT 1 4.17000000e-01 1.00800 0
917 WATR 129 HOH HT 1 4.17000000e-01 1.00800 0
- 918 WATR 129 HOH HT 1 4.17000000e-01 1.00800 0
- 919 WATR 130 HOH OT 70 -8.34000000e-01 15.9994 0
+ 918 WATR 130 HOH OT 70 -8.34000000e-01 15.9994 0
+ 919 WATR 130 HOH HT 1 4.17000000e-01 1.00800 0
920 WATR 130 HOH HT 1 4.17000000e-01 1.00800 0
- 921 WATR 130 HOH HT 1 4.17000000e-01 1.00800 0
- 922 WATR 131 HOH OT 70 -8.34000000e-01 15.9994 0
+ 921 WATR 131 HOH OT 70 -8.34000000e-01 15.9994 0
+ 922 WATR 131 HOH HT 1 4.17000000e-01 1.00800 0
923 WATR 131 HOH HT 1 4.17000000e-01 1.00800 0
- 924 WATR 131 HOH HT 1 4.17000000e-01 1.00800 0
- 925 WATR 132 HOH OT 70 -8.34000000e-01 15.9994 0
+ 924 WATR 132 HOH OT 70 -8.34000000e-01 15.9994 0
+ 925 WATR 132 HOH HT 1 4.17000000e-01 1.00800 0
926 WATR 132 HOH HT 1 4.17000000e-01 1.00800 0
- 927 WATR 132 HOH HT 1 4.17000000e-01 1.00800 0
- 928 WATR 133 HOH OT 70 -8.34000000e-01 15.9994 0
+ 927 WATR 133 HOH OT 70 -8.34000000e-01 15.9994 0
+ 928 WATR 133 HOH HT 1 4.17000000e-01 1.00800 0
929 WATR 133 HOH HT 1 4.17000000e-01 1.00800 0
- 930 WATR 133 HOH HT 1 4.17000000e-01 1.00800 0
- 931 WATR 134 HOH OT 70 -8.34000000e-01 15.9994 0
+ 930 WATR 134 HOH OT 70 -8.34000000e-01 15.9994 0
+ 931 WATR 134 HOH HT 1 4.17000000e-01 1.00800 0
932 WATR 134 HOH HT 1 4.17000000e-01 1.00800 0
- 933 WATR 134 HOH HT 1 4.17000000e-01 1.00800 0
- 934 WATR 135 HOH OT 70 -8.34000000e-01 15.9994 0
+ 933 WATR 135 HOH OT 70 -8.34000000e-01 15.9994 0
+ 934 WATR 135 HOH HT 1 4.17000000e-01 1.00800 0
935 WATR 135 HOH HT 1 4.17000000e-01 1.00800 0
- 936 WATR 135 HOH HT 1 4.17000000e-01 1.00800 0
- 937 WATR 136 HOH OT 70 -8.34000000e-01 15.9994 0
+ 936 WATR 136 HOH OT 70 -8.34000000e-01 15.9994 0
+ 937 WATR 136 HOH HT 1 4.17000000e-01 1.00800 0
938 WATR 136 HOH HT 1 4.17000000e-01 1.00800 0
- 939 WATR 136 HOH HT 1 4.17000000e-01 1.00800 0
- 940 WATR 137 HOH OT 70 -8.34000000e-01 15.9994 0
+ 939 WATR 137 HOH OT 70 -8.34000000e-01 15.9994 0
+ 940 WATR 137 HOH HT 1 4.17000000e-01 1.00800 0
941 WATR 137 HOH HT 1 4.17000000e-01 1.00800 0
- 942 WATR 137 HOH HT 1 4.17000000e-01 1.00800 0
- 943 WATR 138 HOH OT 70 -8.34000000e-01 15.9994 0
+ 942 WATR 138 HOH OT 70 -8.34000000e-01 15.9994 0
+ 943 WATR 138 HOH HT 1 4.17000000e-01 1.00800 0
944 WATR 138 HOH HT 1 4.17000000e-01 1.00800 0
- 945 WATR 138 HOH HT 1 4.17000000e-01 1.00800 0
- 946 WATR 139 HOH OT 70 -8.34000000e-01 15.9994 0
+ 945 WATR 139 HOH OT 70 -8.34000000e-01 15.9994 0
+ 946 WATR 139 HOH HT 1 4.17000000e-01 1.00800 0
947 WATR 139 HOH HT 1 4.17000000e-01 1.00800 0
- 948 WATR 139 HOH HT 1 4.17000000e-01 1.00800 0
- 949 WATR 140 HOH OT 70 -8.34000000e-01 15.9994 0
+ 948 WATR 140 HOH OT 70 -8.34000000e-01 15.9994 0
+ 949 WATR 140 HOH HT 1 4.17000000e-01 1.00800 0
950 WATR 140 HOH HT 1 4.17000000e-01 1.00800 0
- 951 WATR 140 HOH HT 1 4.17000000e-01 1.00800 0
- 952 WATR 141 HOH OT 70 -8.34000000e-01 15.9994 0
+ 951 WATR 141 HOH OT 70 -8.34000000e-01 15.9994 0
+ 952 WATR 141 HOH HT 1 4.17000000e-01 1.00800 0
953 WATR 141 HOH HT 1 4.17000000e-01 1.00800 0
- 954 WATR 141 HOH HT 1 4.17000000e-01 1.00800 0
- 955 WATR 142 HOH OT 70 -8.34000000e-01 15.9994 0
+ 954 WATR 142 HOH OT 70 -8.34000000e-01 15.9994 0
+ 955 WATR 142 HOH HT 1 4.17000000e-01 1.00800 0
956 WATR 142 HOH HT 1 4.17000000e-01 1.00800 0
- 957 WATR 142 HOH HT 1 4.17000000e-01 1.00800 0
- 958 SALT 5 ION SOD 90 1.00000000e+00 22.9897 0
- 959 WATR 143 HOH OT 70 -8.34000000e-01 15.9994 0
- 960 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0
- 961 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0
- 962 WATR 144 HOH OT 70 -8.34000000e-01 15.9994 0
- 963 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0
- 964 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0
- 965 WATR 145 HOH OT 70 -8.34000000e-01 15.9994 0
- 966 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0
- 967 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0
- 968 WATR 146 HOH OT 70 -8.34000000e-01 15.9994 0
- 969 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0
- 970 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0
- 971 WATR 147 HOH OT 70 -8.34000000e-01 15.9994 0
- 972 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0
- 973 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0
- 974 WATR 148 HOH OT 70 -8.34000000e-01 15.9994 0
- 975 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0
- 976 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0
- 977 WATR 149 HOH OT 70 -8.34000000e-01 15.9994 0
- 978 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0
- 979 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0
- 980 WATR 150 HOH OT 70 -8.34000000e-01 15.9994 0
- 981 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0
- 982 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0
- 983 WATR 151 HOH OT 70 -8.34000000e-01 15.9994 0
- 984 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0
- 985 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0
- 986 WATR 152 HOH OT 70 -8.34000000e-01 15.9994 0
+ 957 WATR 143 HOH OT 70 -8.34000000e-01 15.9994 0
+ 958 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0
+ 959 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0
+ 960 WATR 144 HOH OT 70 -8.34000000e-01 15.9994 0
+ 961 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0
+ 962 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0
+ 963 WATR 145 HOH OT 70 -8.34000000e-01 15.9994 0
+ 964 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0
+ 965 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0
+ 966 WATR 146 HOH OT 70 -8.34000000e-01 15.9994 0
+ 967 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0
+ 968 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0
+ 969 WATR 147 HOH OT 70 -8.34000000e-01 15.9994 0
+ 970 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0
+ 971 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0
+ 972 WATR 148 HOH OT 70 -8.34000000e-01 15.9994 0
+ 973 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0
+ 974 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0
+ 975 WATR 149 HOH OT 70 -8.34000000e-01 15.9994 0
+ 976 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0
+ 977 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0
+ 978 WATR 150 HOH OT 70 -8.34000000e-01 15.9994 0
+ 979 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0
+ 980 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0
+ 981 WATR 151 HOH OT 70 -8.34000000e-01 15.9994 0
+ 982 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0
+ 983 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0
+ 984 SALT 4 ION SOD 90 1.00000000e+00 22.9897 0
+ 985 WATR 152 HOH OT 70 -8.34000000e-01 15.9994 0
+ 986 WATR 152 HOH HT 1 4.17000000e-01 1.00800 0
987 WATR 152 HOH HT 1 4.17000000e-01 1.00800 0
- 988 WATR 152 HOH HT 1 4.17000000e-01 1.00800 0
- 989 WATR 153 HOH OT 70 -8.34000000e-01 15.9994 0
+ 988 WATR 153 HOH OT 70 -8.34000000e-01 15.9994 0
+ 989 WATR 153 HOH HT 1 4.17000000e-01 1.00800 0
990 WATR 153 HOH HT 1 4.17000000e-01 1.00800 0
- 991 WATR 153 HOH HT 1 4.17000000e-01 1.00800 0
+ 991 SALT 5 ION SOD 90 1.00000000e+00 22.9897 0
992 WATR 154 HOH OT 70 -8.34000000e-01 15.9994 0
993 WATR 154 HOH HT 1 4.17000000e-01 1.00800 0
994 WATR 154 HOH HT 1 4.17000000e-01 1.00800 0
@@ -1041,64 +1041,64 @@ PSF
1034 WATR 168 HOH OT 70 -8.34000000e-01 15.9994 0
1035 WATR 168 HOH HT 1 4.17000000e-01 1.00800 0
1036 WATR 168 HOH HT 1 4.17000000e-01 1.00800 0
- 1037 SALT 6 ION SOD 90 1.00000000e+00 22.9897 0
- 1038 WATR 169 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1037 WATR 169 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1038 WATR 169 HOH HT 1 4.17000000e-01 1.00800 0
1039 WATR 169 HOH HT 1 4.17000000e-01 1.00800 0
- 1040 WATR 169 HOH HT 1 4.17000000e-01 1.00800 0
- 1041 WATR 170 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1040 WATR 170 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1041 WATR 170 HOH HT 1 4.17000000e-01 1.00800 0
1042 WATR 170 HOH HT 1 4.17000000e-01 1.00800 0
- 1043 WATR 170 HOH HT 1 4.17000000e-01 1.00800 0
- 1044 WATR 171 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1043 WATR 171 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1044 WATR 171 HOH HT 1 4.17000000e-01 1.00800 0
1045 WATR 171 HOH HT 1 4.17000000e-01 1.00800 0
- 1046 WATR 171 HOH HT 1 4.17000000e-01 1.00800 0
- 1047 WATR 172 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1046 WATR 172 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1047 WATR 172 HOH HT 1 4.17000000e-01 1.00800 0
1048 WATR 172 HOH HT 1 4.17000000e-01 1.00800 0
- 1049 WATR 172 HOH HT 1 4.17000000e-01 1.00800 0
- 1050 WATR 173 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1049 WATR 173 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1050 WATR 173 HOH HT 1 4.17000000e-01 1.00800 0
1051 WATR 173 HOH HT 1 4.17000000e-01 1.00800 0
- 1052 WATR 173 HOH HT 1 4.17000000e-01 1.00800 0
- 1053 WATR 174 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1052 WATR 174 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1053 WATR 174 HOH HT 1 4.17000000e-01 1.00800 0
1054 WATR 174 HOH HT 1 4.17000000e-01 1.00800 0
- 1055 WATR 174 HOH HT 1 4.17000000e-01 1.00800 0
- 1056 WATR 175 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1055 WATR 175 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1056 WATR 175 HOH HT 1 4.17000000e-01 1.00800 0
1057 WATR 175 HOH HT 1 4.17000000e-01 1.00800 0
- 1058 WATR 175 HOH HT 1 4.17000000e-01 1.00800 0
- 1059 WATR 176 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1058 WATR 176 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1059 WATR 176 HOH HT 1 4.17000000e-01 1.00800 0
1060 WATR 176 HOH HT 1 4.17000000e-01 1.00800 0
- 1061 WATR 176 HOH HT 1 4.17000000e-01 1.00800 0
- 1062 WATR 177 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1061 WATR 177 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1062 WATR 177 HOH HT 1 4.17000000e-01 1.00800 0
1063 WATR 177 HOH HT 1 4.17000000e-01 1.00800 0
- 1064 WATR 177 HOH HT 1 4.17000000e-01 1.00800 0
- 1065 WATR 178 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1064 WATR 178 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1065 WATR 178 HOH HT 1 4.17000000e-01 1.00800 0
1066 WATR 178 HOH HT 1 4.17000000e-01 1.00800 0
- 1067 WATR 178 HOH HT 1 4.17000000e-01 1.00800 0
- 1068 WATR 179 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1067 WATR 179 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1068 WATR 179 HOH HT 1 4.17000000e-01 1.00800 0
1069 WATR 179 HOH HT 1 4.17000000e-01 1.00800 0
- 1070 WATR 179 HOH HT 1 4.17000000e-01 1.00800 0
- 1071 WATR 180 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1070 WATR 180 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1071 WATR 180 HOH HT 1 4.17000000e-01 1.00800 0
1072 WATR 180 HOH HT 1 4.17000000e-01 1.00800 0
- 1073 WATR 180 HOH HT 1 4.17000000e-01 1.00800 0
- 1074 WATR 181 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1073 WATR 181 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1074 WATR 181 HOH HT 1 4.17000000e-01 1.00800 0
1075 WATR 181 HOH HT 1 4.17000000e-01 1.00800 0
- 1076 WATR 181 HOH HT 1 4.17000000e-01 1.00800 0
- 1077 WATR 182 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1076 WATR 182 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1077 WATR 182 HOH HT 1 4.17000000e-01 1.00800 0
1078 WATR 182 HOH HT 1 4.17000000e-01 1.00800 0
- 1079 WATR 182 HOH HT 1 4.17000000e-01 1.00800 0
- 1080 WATR 183 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1079 WATR 183 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1080 WATR 183 HOH HT 1 4.17000000e-01 1.00800 0
1081 WATR 183 HOH HT 1 4.17000000e-01 1.00800 0
- 1082 WATR 183 HOH HT 1 4.17000000e-01 1.00800 0
- 1083 WATR 184 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1082 WATR 184 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1083 WATR 184 HOH HT 1 4.17000000e-01 1.00800 0
1084 WATR 184 HOH HT 1 4.17000000e-01 1.00800 0
- 1085 WATR 184 HOH HT 1 4.17000000e-01 1.00800 0
- 1086 WATR 185 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1085 WATR 185 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1086 WATR 185 HOH HT 1 4.17000000e-01 1.00800 0
1087 WATR 185 HOH HT 1 4.17000000e-01 1.00800 0
- 1088 WATR 185 HOH HT 1 4.17000000e-01 1.00800 0
- 1089 WATR 186 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1088 WATR 186 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1089 WATR 186 HOH HT 1 4.17000000e-01 1.00800 0
1090 WATR 186 HOH HT 1 4.17000000e-01 1.00800 0
- 1091 WATR 186 HOH HT 1 4.17000000e-01 1.00800 0
- 1092 WATR 187 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1091 WATR 187 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1092 WATR 187 HOH HT 1 4.17000000e-01 1.00800 0
1093 WATR 187 HOH HT 1 4.17000000e-01 1.00800 0
- 1094 WATR 187 HOH HT 1 4.17000000e-01 1.00800 0
+ 1094 SALT 6 ION SOD 90 1.00000000e+00 22.9897 0
1095 WATR 188 HOH OT 70 -8.34000000e-01 15.9994 0
1096 WATR 188 HOH HT 1 4.17000000e-01 1.00800 0
1097 WATR 188 HOH HT 1 4.17000000e-01 1.00800 0
@@ -1129,468 +1129,468 @@ PSF
1122 WATR 197 HOH OT 70 -8.34000000e-01 15.9994 0
1123 WATR 197 HOH HT 1 4.17000000e-01 1.00800 0
1124 WATR 197 HOH HT 1 4.17000000e-01 1.00800 0
- 1125 WATR 198 HOH OT 70 -8.34000000e-01 15.9994 0
- 1126 WATR 198 HOH HT 1 4.17000000e-01 1.00800 0
+ 1125 SALT 7 ION SOD 90 1.00000000e+00 22.9897 0
+ 1126 WATR 198 HOH OT 70 -8.34000000e-01 15.9994 0
1127 WATR 198 HOH HT 1 4.17000000e-01 1.00800 0
- 1128 WATR 199 HOH OT 70 -8.34000000e-01 15.9994 0
- 1129 WATR 199 HOH HT 1 4.17000000e-01 1.00800 0
+ 1128 WATR 198 HOH HT 1 4.17000000e-01 1.00800 0
+ 1129 WATR 199 HOH OT 70 -8.34000000e-01 15.9994 0
1130 WATR 199 HOH HT 1 4.17000000e-01 1.00800 0
- 1131 WATR 200 HOH OT 70 -8.34000000e-01 15.9994 0
- 1132 WATR 200 HOH HT 1 4.17000000e-01 1.00800 0
+ 1131 WATR 199 HOH HT 1 4.17000000e-01 1.00800 0
+ 1132 WATR 200 HOH OT 70 -8.34000000e-01 15.9994 0
1133 WATR 200 HOH HT 1 4.17000000e-01 1.00800 0
- 1134 WATR 201 HOH OT 70 -8.34000000e-01 15.9994 0
- 1135 WATR 201 HOH HT 1 4.17000000e-01 1.00800 0
+ 1134 WATR 200 HOH HT 1 4.17000000e-01 1.00800 0
+ 1135 WATR 201 HOH OT 70 -8.34000000e-01 15.9994 0
1136 WATR 201 HOH HT 1 4.17000000e-01 1.00800 0
- 1137 WATR 202 HOH OT 70 -8.34000000e-01 15.9994 0
- 1138 WATR 202 HOH HT 1 4.17000000e-01 1.00800 0
+ 1137 WATR 201 HOH HT 1 4.17000000e-01 1.00800 0
+ 1138 WATR 202 HOH OT 70 -8.34000000e-01 15.9994 0
1139 WATR 202 HOH HT 1 4.17000000e-01 1.00800 0
- 1140 WATR 203 HOH OT 70 -8.34000000e-01 15.9994 0
- 1141 WATR 203 HOH HT 1 4.17000000e-01 1.00800 0
+ 1140 WATR 202 HOH HT 1 4.17000000e-01 1.00800 0
+ 1141 WATR 203 HOH OT 70 -8.34000000e-01 15.9994 0
1142 WATR 203 HOH HT 1 4.17000000e-01 1.00800 0
- 1143 WATR 204 HOH OT 70 -8.34000000e-01 15.9994 0
- 1144 WATR 204 HOH HT 1 4.17000000e-01 1.00800 0
+ 1143 WATR 203 HOH HT 1 4.17000000e-01 1.00800 0
+ 1144 WATR 204 HOH OT 70 -8.34000000e-01 15.9994 0
1145 WATR 204 HOH HT 1 4.17000000e-01 1.00800 0
- 1146 WATR 205 HOH OT 70 -8.34000000e-01 15.9994 0
- 1147 WATR 205 HOH HT 1 4.17000000e-01 1.00800 0
+ 1146 WATR 204 HOH HT 1 4.17000000e-01 1.00800 0
+ 1147 WATR 205 HOH OT 70 -8.34000000e-01 15.9994 0
1148 WATR 205 HOH HT 1 4.17000000e-01 1.00800 0
- 1149 WATR 206 HOH OT 70 -8.34000000e-01 15.9994 0
- 1150 WATR 206 HOH HT 1 4.17000000e-01 1.00800 0
+ 1149 WATR 205 HOH HT 1 4.17000000e-01 1.00800 0
+ 1150 WATR 206 HOH OT 70 -8.34000000e-01 15.9994 0
1151 WATR 206 HOH HT 1 4.17000000e-01 1.00800 0
- 1152 WATR 207 HOH OT 70 -8.34000000e-01 15.9994 0
- 1153 WATR 207 HOH HT 1 4.17000000e-01 1.00800 0
+ 1152 WATR 206 HOH HT 1 4.17000000e-01 1.00800 0
+ 1153 WATR 207 HOH OT 70 -8.34000000e-01 15.9994 0
1154 WATR 207 HOH HT 1 4.17000000e-01 1.00800 0
- 1155 WATR 208 HOH OT 70 -8.34000000e-01 15.9994 0
- 1156 WATR 208 HOH HT 1 4.17000000e-01 1.00800 0
+ 1155 WATR 207 HOH HT 1 4.17000000e-01 1.00800 0
+ 1156 WATR 208 HOH OT 70 -8.34000000e-01 15.9994 0
1157 WATR 208 HOH HT 1 4.17000000e-01 1.00800 0
- 1158 WATR 209 HOH OT 70 -8.34000000e-01 15.9994 0
- 1159 WATR 209 HOH HT 1 4.17000000e-01 1.00800 0
+ 1158 WATR 208 HOH HT 1 4.17000000e-01 1.00800 0
+ 1159 WATR 209 HOH OT 70 -8.34000000e-01 15.9994 0
1160 WATR 209 HOH HT 1 4.17000000e-01 1.00800 0
- 1161 WATR 210 HOH OT 70 -8.34000000e-01 15.9994 0
- 1162 WATR 210 HOH HT 1 4.17000000e-01 1.00800 0
+ 1161 WATR 209 HOH HT 1 4.17000000e-01 1.00800 0
+ 1162 WATR 210 HOH OT 70 -8.34000000e-01 15.9994 0
1163 WATR 210 HOH HT 1 4.17000000e-01 1.00800 0
- 1164 WATR 211 HOH OT 70 -8.34000000e-01 15.9994 0
- 1165 WATR 211 HOH HT 1 4.17000000e-01 1.00800 0
+ 1164 WATR 210 HOH HT 1 4.17000000e-01 1.00800 0
+ 1165 WATR 211 HOH OT 70 -8.34000000e-01 15.9994 0
1166 WATR 211 HOH HT 1 4.17000000e-01 1.00800 0
- 1167 WATR 212 HOH OT 70 -8.34000000e-01 15.9994 0
- 1168 WATR 212 HOH HT 1 4.17000000e-01 1.00800 0
+ 1167 WATR 211 HOH HT 1 4.17000000e-01 1.00800 0
+ 1168 WATR 212 HOH OT 70 -8.34000000e-01 15.9994 0
1169 WATR 212 HOH HT 1 4.17000000e-01 1.00800 0
- 1170 WATR 213 HOH OT 70 -8.34000000e-01 15.9994 0
- 1171 WATR 213 HOH HT 1 4.17000000e-01 1.00800 0
+ 1170 WATR 212 HOH HT 1 4.17000000e-01 1.00800 0
+ 1171 WATR 213 HOH OT 70 -8.34000000e-01 15.9994 0
1172 WATR 213 HOH HT 1 4.17000000e-01 1.00800 0
- 1173 WATR 214 HOH OT 70 -8.34000000e-01 15.9994 0
- 1174 WATR 214 HOH HT 1 4.17000000e-01 1.00800 0
+ 1173 WATR 213 HOH HT 1 4.17000000e-01 1.00800 0
+ 1174 WATR 214 HOH OT 70 -8.34000000e-01 15.9994 0
1175 WATR 214 HOH HT 1 4.17000000e-01 1.00800 0
- 1176 WATR 215 HOH OT 70 -8.34000000e-01 15.9994 0
- 1177 WATR 215 HOH HT 1 4.17000000e-01 1.00800 0
+ 1176 WATR 214 HOH HT 1 4.17000000e-01 1.00800 0
+ 1177 WATR 215 HOH OT 70 -8.34000000e-01 15.9994 0
1178 WATR 215 HOH HT 1 4.17000000e-01 1.00800 0
- 1179 WATR 216 HOH OT 70 -8.34000000e-01 15.9994 0
- 1180 WATR 216 HOH HT 1 4.17000000e-01 1.00800 0
+ 1179 WATR 215 HOH HT 1 4.17000000e-01 1.00800 0
+ 1180 WATR 216 HOH OT 70 -8.34000000e-01 15.9994 0
1181 WATR 216 HOH HT 1 4.17000000e-01 1.00800 0
- 1182 WATR 217 HOH OT 70 -8.34000000e-01 15.9994 0
- 1183 WATR 217 HOH HT 1 4.17000000e-01 1.00800 0
+ 1182 WATR 216 HOH HT 1 4.17000000e-01 1.00800 0
+ 1183 WATR 217 HOH OT 70 -8.34000000e-01 15.9994 0
1184 WATR 217 HOH HT 1 4.17000000e-01 1.00800 0
- 1185 WATR 218 HOH OT 70 -8.34000000e-01 15.9994 0
- 1186 WATR 218 HOH HT 1 4.17000000e-01 1.00800 0
+ 1185 WATR 217 HOH HT 1 4.17000000e-01 1.00800 0
+ 1186 WATR 218 HOH OT 70 -8.34000000e-01 15.9994 0
1187 WATR 218 HOH HT 1 4.17000000e-01 1.00800 0
- 1188 WATR 219 HOH OT 70 -8.34000000e-01 15.9994 0
- 1189 WATR 219 HOH HT 1 4.17000000e-01 1.00800 0
+ 1188 WATR 218 HOH HT 1 4.17000000e-01 1.00800 0
+ 1189 WATR 219 HOH OT 70 -8.34000000e-01 15.9994 0
1190 WATR 219 HOH HT 1 4.17000000e-01 1.00800 0
- 1191 WATR 220 HOH OT 70 -8.34000000e-01 15.9994 0
- 1192 WATR 220 HOH HT 1 4.17000000e-01 1.00800 0
+ 1191 WATR 219 HOH HT 1 4.17000000e-01 1.00800 0
+ 1192 WATR 220 HOH OT 70 -8.34000000e-01 15.9994 0
1193 WATR 220 HOH HT 1 4.17000000e-01 1.00800 0
- 1194 WATR 221 HOH OT 70 -8.34000000e-01 15.9994 0
- 1195 WATR 221 HOH HT 1 4.17000000e-01 1.00800 0
+ 1194 WATR 220 HOH HT 1 4.17000000e-01 1.00800 0
+ 1195 WATR 221 HOH OT 70 -8.34000000e-01 15.9994 0
1196 WATR 221 HOH HT 1 4.17000000e-01 1.00800 0
- 1197 WATR 222 HOH OT 70 -8.34000000e-01 15.9994 0
- 1198 WATR 222 HOH HT 1 4.17000000e-01 1.00800 0
+ 1197 WATR 221 HOH HT 1 4.17000000e-01 1.00800 0
+ 1198 WATR 222 HOH OT 70 -8.34000000e-01 15.9994 0
1199 WATR 222 HOH HT 1 4.17000000e-01 1.00800 0
- 1200 WATR 223 HOH OT 70 -8.34000000e-01 15.9994 0
- 1201 WATR 223 HOH HT 1 4.17000000e-01 1.00800 0
+ 1200 WATR 222 HOH HT 1 4.17000000e-01 1.00800 0
+ 1201 WATR 223 HOH OT 70 -8.34000000e-01 15.9994 0
1202 WATR 223 HOH HT 1 4.17000000e-01 1.00800 0
- 1203 WATR 224 HOH OT 70 -8.34000000e-01 15.9994 0
- 1204 WATR 224 HOH HT 1 4.17000000e-01 1.00800 0
- 1205 WATR 224 HOH HT 1 4.17000000e-01 1.00800 0
- 1206 WATR 225 HOH OT 70 -8.34000000e-01 15.9994 0
- 1207 WATR 225 HOH HT 1 4.17000000e-01 1.00800 0
- 1208 WATR 225 HOH HT 1 4.17000000e-01 1.00800 0
- 1209 WATR 226 HOH OT 70 -8.34000000e-01 15.9994 0
- 1210 WATR 226 HOH HT 1 4.17000000e-01 1.00800 0
- 1211 WATR 226 HOH HT 1 4.17000000e-01 1.00800 0
- 1212 WATR 227 HOH OT 70 -8.34000000e-01 15.9994 0
- 1213 WATR 227 HOH HT 1 4.17000000e-01 1.00800 0
- 1214 WATR 227 HOH HT 1 4.17000000e-01 1.00800 0
- 1215 WATR 228 HOH OT 70 -8.34000000e-01 15.9994 0
- 1216 WATR 228 HOH HT 1 4.17000000e-01 1.00800 0
- 1217 WATR 228 HOH HT 1 4.17000000e-01 1.00800 0
- 1218 WATR 229 HOH OT 70 -8.34000000e-01 15.9994 0
- 1219 WATR 229 HOH HT 1 4.17000000e-01 1.00800 0
- 1220 WATR 229 HOH HT 1 4.17000000e-01 1.00800 0
- 1221 WATR 230 HOH OT 70 -8.34000000e-01 15.9994 0
- 1222 WATR 230 HOH HT 1 4.17000000e-01 1.00800 0
- 1223 WATR 230 HOH HT 1 4.17000000e-01 1.00800 0
- 1224 WATR 231 HOH OT 70 -8.34000000e-01 15.9994 0
- 1225 WATR 231 HOH HT 1 4.17000000e-01 1.00800 0
- 1226 WATR 231 HOH HT 1 4.17000000e-01 1.00800 0
- 1227 WATR 232 HOH OT 70 -8.34000000e-01 15.9994 0
- 1228 WATR 232 HOH HT 1 4.17000000e-01 1.00800 0
- 1229 WATR 232 HOH HT 1 4.17000000e-01 1.00800 0
- 1230 WATR 233 HOH OT 70 -8.34000000e-01 15.9994 0
- 1231 WATR 233 HOH HT 1 4.17000000e-01 1.00800 0
- 1232 WATR 233 HOH HT 1 4.17000000e-01 1.00800 0
- 1233 WATR 234 HOH OT 70 -8.34000000e-01 15.9994 0
- 1234 WATR 234 HOH HT 1 4.17000000e-01 1.00800 0
- 1235 WATR 234 HOH HT 1 4.17000000e-01 1.00800 0
- 1236 WATR 235 HOH OT 70 -8.34000000e-01 15.9994 0
- 1237 WATR 235 HOH HT 1 4.17000000e-01 1.00800 0
- 1238 WATR 235 HOH HT 1 4.17000000e-01 1.00800 0
- 1239 WATR 236 HOH OT 70 -8.34000000e-01 15.9994 0
- 1240 WATR 236 HOH HT 1 4.17000000e-01 1.00800 0
- 1241 WATR 236 HOH HT 1 4.17000000e-01 1.00800 0
- 1242 WATR 237 HOH OT 70 -8.34000000e-01 15.9994 0
- 1243 WATR 237 HOH HT 1 4.17000000e-01 1.00800 0
- 1244 WATR 237 HOH HT 1 4.17000000e-01 1.00800 0
- 1245 WATR 238 HOH OT 70 -8.34000000e-01 15.9994 0
- 1246 WATR 238 HOH HT 1 4.17000000e-01 1.00800 0
- 1247 WATR 238 HOH HT 1 4.17000000e-01 1.00800 0
- 1248 WATR 239 HOH OT 70 -8.34000000e-01 15.9994 0
- 1249 WATR 239 HOH HT 1 4.17000000e-01 1.00800 0
- 1250 WATR 239 HOH HT 1 4.17000000e-01 1.00800 0
- 1251 WATR 240 HOH OT 70 -8.34000000e-01 15.9994 0
- 1252 WATR 240 HOH HT 1 4.17000000e-01 1.00800 0
- 1253 WATR 240 HOH HT 1 4.17000000e-01 1.00800 0
- 1254 WATR 241 HOH OT 70 -8.34000000e-01 15.9994 0
- 1255 WATR 241 HOH HT 1 4.17000000e-01 1.00800 0
- 1256 WATR 241 HOH HT 1 4.17000000e-01 1.00800 0
- 1257 WATR 242 HOH OT 70 -8.34000000e-01 15.9994 0
- 1258 WATR 242 HOH HT 1 4.17000000e-01 1.00800 0
- 1259 WATR 242 HOH HT 1 4.17000000e-01 1.00800 0
- 1260 SALT 7 ION SOD 90 1.00000000e+00 22.9897 0
- 1261 WATR 243 HOH OT 70 -8.34000000e-01 15.9994 0
- 1262 WATR 243 HOH HT 1 4.17000000e-01 1.00800 0
- 1263 WATR 243 HOH HT 1 4.17000000e-01 1.00800 0
- 1264 WATR 244 HOH OT 70 -8.34000000e-01 15.9994 0
- 1265 WATR 244 HOH HT 1 4.17000000e-01 1.00800 0
- 1266 WATR 244 HOH HT 1 4.17000000e-01 1.00800 0
- 1267 WATR 245 HOH OT 70 -8.34000000e-01 15.9994 0
- 1268 WATR 245 HOH HT 1 4.17000000e-01 1.00800 0
- 1269 WATR 245 HOH HT 1 4.17000000e-01 1.00800 0
- 1270 WATR 246 HOH OT 70 -8.34000000e-01 15.9994 0
- 1271 WATR 246 HOH HT 1 4.17000000e-01 1.00800 0
- 1272 WATR 246 HOH HT 1 4.17000000e-01 1.00800 0
- 1273 WATR 247 HOH OT 70 -8.34000000e-01 15.9994 0
- 1274 WATR 247 HOH HT 1 4.17000000e-01 1.00800 0
- 1275 WATR 247 HOH HT 1 4.17000000e-01 1.00800 0
- 1276 WATR 248 HOH OT 70 -8.34000000e-01 15.9994 0
- 1277 WATR 248 HOH HT 1 4.17000000e-01 1.00800 0
- 1278 WATR 248 HOH HT 1 4.17000000e-01 1.00800 0
- 1279 WATR 249 HOH OT 70 -8.34000000e-01 15.9994 0
- 1280 WATR 249 HOH HT 1 4.17000000e-01 1.00800 0
- 1281 WATR 249 HOH HT 1 4.17000000e-01 1.00800 0
- 1282 WATR 250 HOH OT 70 -8.34000000e-01 15.9994 0
- 1283 WATR 250 HOH HT 1 4.17000000e-01 1.00800 0
- 1284 WATR 250 HOH HT 1 4.17000000e-01 1.00800 0
- 1285 WATR 251 HOH OT 70 -8.34000000e-01 15.9994 0
- 1286 WATR 251 HOH HT 1 4.17000000e-01 1.00800 0
- 1287 WATR 251 HOH HT 1 4.17000000e-01 1.00800 0
- 1288 WATR 252 HOH OT 70 -8.34000000e-01 15.9994 0
- 1289 WATR 252 HOH HT 1 4.17000000e-01 1.00800 0
- 1290 WATR 252 HOH HT 1 4.17000000e-01 1.00800 0
- 1291 WATR 253 HOH OT 70 -8.34000000e-01 15.9994 0
- 1292 WATR 253 HOH HT 1 4.17000000e-01 1.00800 0
- 1293 WATR 253 HOH HT 1 4.17000000e-01 1.00800 0
- 1294 WATR 254 HOH OT 70 -8.34000000e-01 15.9994 0
- 1295 WATR 254 HOH HT 1 4.17000000e-01 1.00800 0
- 1296 WATR 254 HOH HT 1 4.17000000e-01 1.00800 0
- 1297 WATR 255 HOH OT 70 -8.34000000e-01 15.9994 0
- 1298 WATR 255 HOH HT 1 4.17000000e-01 1.00800 0
- 1299 WATR 255 HOH HT 1 4.17000000e-01 1.00800 0
- 1300 WATR 256 HOH OT 70 -8.34000000e-01 15.9994 0
- 1301 WATR 256 HOH HT 1 4.17000000e-01 1.00800 0
- 1302 WATR 256 HOH HT 1 4.17000000e-01 1.00800 0
- 1303 WATR 257 HOH OT 70 -8.34000000e-01 15.9994 0
- 1304 WATR 257 HOH HT 1 4.17000000e-01 1.00800 0
- 1305 WATR 257 HOH HT 1 4.17000000e-01 1.00800 0
- 1306 WATR 258 HOH OT 70 -8.34000000e-01 15.9994 0
- 1307 WATR 258 HOH HT 1 4.17000000e-01 1.00800 0
- 1308 WATR 258 HOH HT 1 4.17000000e-01 1.00800 0
- 1309 WATR 259 HOH OT 70 -8.34000000e-01 15.9994 0
- 1310 WATR 259 HOH HT 1 4.17000000e-01 1.00800 0
- 1311 WATR 259 HOH HT 1 4.17000000e-01 1.00800 0
- 1312 SALT 8 ION SOD 90 1.00000000e+00 22.9897 0
- 1313 WATR 260 HOH OT 70 -8.34000000e-01 15.9994 0
- 1314 WATR 260 HOH HT 1 4.17000000e-01 1.00800 0
+ 1203 WATR 223 HOH HT 1 4.17000000e-01 1.00800 0
+ 1204 SALT 8 ION SOD 90 1.00000000e+00 22.9897 0
+ 1205 WATR 224 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1206 WATR 224 HOH HT 1 4.17000000e-01 1.00800 0
+ 1207 WATR 224 HOH HT 1 4.17000000e-01 1.00800 0
+ 1208 WATR 225 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1209 WATR 225 HOH HT 1 4.17000000e-01 1.00800 0
+ 1210 WATR 225 HOH HT 1 4.17000000e-01 1.00800 0
+ 1211 WATR 226 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1212 WATR 226 HOH HT 1 4.17000000e-01 1.00800 0
+ 1213 WATR 226 HOH HT 1 4.17000000e-01 1.00800 0
+ 1214 WATR 227 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1215 WATR 227 HOH HT 1 4.17000000e-01 1.00800 0
+ 1216 WATR 227 HOH HT 1 4.17000000e-01 1.00800 0
+ 1217 SALT 9 ION SOD 90 1.00000000e+00 22.9897 0
+ 1218 WATR 228 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1219 WATR 228 HOH HT 1 4.17000000e-01 1.00800 0
+ 1220 WATR 228 HOH HT 1 4.17000000e-01 1.00800 0
+ 1221 WATR 229 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1222 WATR 229 HOH HT 1 4.17000000e-01 1.00800 0
+ 1223 WATR 229 HOH HT 1 4.17000000e-01 1.00800 0
+ 1224 WATR 230 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1225 WATR 230 HOH HT 1 4.17000000e-01 1.00800 0
+ 1226 WATR 230 HOH HT 1 4.17000000e-01 1.00800 0
+ 1227 WATR 231 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1228 WATR 231 HOH HT 1 4.17000000e-01 1.00800 0
+ 1229 WATR 231 HOH HT 1 4.17000000e-01 1.00800 0
+ 1230 WATR 232 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1231 WATR 232 HOH HT 1 4.17000000e-01 1.00800 0
+ 1232 WATR 232 HOH HT 1 4.17000000e-01 1.00800 0
+ 1233 WATR 233 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1234 WATR 233 HOH HT 1 4.17000000e-01 1.00800 0
+ 1235 WATR 233 HOH HT 1 4.17000000e-01 1.00800 0
+ 1236 WATR 234 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1237 WATR 234 HOH HT 1 4.17000000e-01 1.00800 0
+ 1238 WATR 234 HOH HT 1 4.17000000e-01 1.00800 0
+ 1239 WATR 235 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1240 WATR 235 HOH HT 1 4.17000000e-01 1.00800 0
+ 1241 WATR 235 HOH HT 1 4.17000000e-01 1.00800 0
+ 1242 WATR 236 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1243 WATR 236 HOH HT 1 4.17000000e-01 1.00800 0
+ 1244 WATR 236 HOH HT 1 4.17000000e-01 1.00800 0
+ 1245 WATR 237 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1246 WATR 237 HOH HT 1 4.17000000e-01 1.00800 0
+ 1247 WATR 237 HOH HT 1 4.17000000e-01 1.00800 0
+ 1248 WATR 238 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1249 WATR 238 HOH HT 1 4.17000000e-01 1.00800 0
+ 1250 WATR 238 HOH HT 1 4.17000000e-01 1.00800 0
+ 1251 WATR 239 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1252 WATR 239 HOH HT 1 4.17000000e-01 1.00800 0
+ 1253 WATR 239 HOH HT 1 4.17000000e-01 1.00800 0
+ 1254 WATR 240 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1255 WATR 240 HOH HT 1 4.17000000e-01 1.00800 0
+ 1256 WATR 240 HOH HT 1 4.17000000e-01 1.00800 0
+ 1257 WATR 241 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1258 WATR 241 HOH HT 1 4.17000000e-01 1.00800 0
+ 1259 WATR 241 HOH HT 1 4.17000000e-01 1.00800 0
+ 1260 WATR 242 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1261 WATR 242 HOH HT 1 4.17000000e-01 1.00800 0
+ 1262 WATR 242 HOH HT 1 4.17000000e-01 1.00800 0
+ 1263 WATR 243 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1264 WATR 243 HOH HT 1 4.17000000e-01 1.00800 0
+ 1265 WATR 243 HOH HT 1 4.17000000e-01 1.00800 0
+ 1266 WATR 244 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1267 WATR 244 HOH HT 1 4.17000000e-01 1.00800 0
+ 1268 WATR 244 HOH HT 1 4.17000000e-01 1.00800 0
+ 1269 WATR 245 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1270 WATR 245 HOH HT 1 4.17000000e-01 1.00800 0
+ 1271 WATR 245 HOH HT 1 4.17000000e-01 1.00800 0
+ 1272 WATR 246 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1273 WATR 246 HOH HT 1 4.17000000e-01 1.00800 0
+ 1274 WATR 246 HOH HT 1 4.17000000e-01 1.00800 0
+ 1275 WATR 247 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1276 WATR 247 HOH HT 1 4.17000000e-01 1.00800 0
+ 1277 WATR 247 HOH HT 1 4.17000000e-01 1.00800 0
+ 1278 WATR 248 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1279 WATR 248 HOH HT 1 4.17000000e-01 1.00800 0
+ 1280 WATR 248 HOH HT 1 4.17000000e-01 1.00800 0
+ 1281 WATR 249 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1282 WATR 249 HOH HT 1 4.17000000e-01 1.00800 0
+ 1283 WATR 249 HOH HT 1 4.17000000e-01 1.00800 0
+ 1284 WATR 250 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1285 WATR 250 HOH HT 1 4.17000000e-01 1.00800 0
+ 1286 WATR 250 HOH HT 1 4.17000000e-01 1.00800 0
+ 1287 WATR 251 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1288 WATR 251 HOH HT 1 4.17000000e-01 1.00800 0
+ 1289 WATR 251 HOH HT 1 4.17000000e-01 1.00800 0
+ 1290 WATR 252 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1291 WATR 252 HOH HT 1 4.17000000e-01 1.00800 0
+ 1292 WATR 252 HOH HT 1 4.17000000e-01 1.00800 0
+ 1293 WATR 253 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1294 WATR 253 HOH HT 1 4.17000000e-01 1.00800 0
+ 1295 WATR 253 HOH HT 1 4.17000000e-01 1.00800 0
+ 1296 WATR 254 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1297 WATR 254 HOH HT 1 4.17000000e-01 1.00800 0
+ 1298 WATR 254 HOH HT 1 4.17000000e-01 1.00800 0
+ 1299 WATR 255 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1300 WATR 255 HOH HT 1 4.17000000e-01 1.00800 0
+ 1301 WATR 255 HOH HT 1 4.17000000e-01 1.00800 0
+ 1302 WATR 256 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1303 WATR 256 HOH HT 1 4.17000000e-01 1.00800 0
+ 1304 WATR 256 HOH HT 1 4.17000000e-01 1.00800 0
+ 1305 WATR 257 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1306 WATR 257 HOH HT 1 4.17000000e-01 1.00800 0
+ 1307 WATR 257 HOH HT 1 4.17000000e-01 1.00800 0
+ 1308 WATR 258 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1309 WATR 258 HOH HT 1 4.17000000e-01 1.00800 0
+ 1310 WATR 258 HOH HT 1 4.17000000e-01 1.00800 0
+ 1311 WATR 259 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1312 WATR 259 HOH HT 1 4.17000000e-01 1.00800 0
+ 1313 WATR 259 HOH HT 1 4.17000000e-01 1.00800 0
+ 1314 WATR 260 HOH OT 70 -8.34000000e-01 15.9994 0
1315 WATR 260 HOH HT 1 4.17000000e-01 1.00800 0
- 1316 WATR 261 HOH OT 70 -8.34000000e-01 15.9994 0
- 1317 WATR 261 HOH HT 1 4.17000000e-01 1.00800 0
+ 1316 WATR 260 HOH HT 1 4.17000000e-01 1.00800 0
+ 1317 WATR 261 HOH OT 70 -8.34000000e-01 15.9994 0
1318 WATR 261 HOH HT 1 4.17000000e-01 1.00800 0
- 1319 WATR 262 HOH OT 70 -8.34000000e-01 15.9994 0
- 1320 WATR 262 HOH HT 1 4.17000000e-01 1.00800 0
+ 1319 WATR 261 HOH HT 1 4.17000000e-01 1.00800 0
+ 1320 WATR 262 HOH OT 70 -8.34000000e-01 15.9994 0
1321 WATR 262 HOH HT 1 4.17000000e-01 1.00800 0
- 1322 WATR 263 HOH OT 70 -8.34000000e-01 15.9994 0
- 1323 WATR 263 HOH HT 1 4.17000000e-01 1.00800 0
+ 1322 WATR 262 HOH HT 1 4.17000000e-01 1.00800 0
+ 1323 WATR 263 HOH OT 70 -8.34000000e-01 15.9994 0
1324 WATR 263 HOH HT 1 4.17000000e-01 1.00800 0
- 1325 WATR 264 HOH OT 70 -8.34000000e-01 15.9994 0
- 1326 WATR 264 HOH HT 1 4.17000000e-01 1.00800 0
+ 1325 WATR 263 HOH HT 1 4.17000000e-01 1.00800 0
+ 1326 WATR 264 HOH OT 70 -8.34000000e-01 15.9994 0
1327 WATR 264 HOH HT 1 4.17000000e-01 1.00800 0
- 1328 WATR 265 HOH OT 70 -8.34000000e-01 15.9994 0
- 1329 WATR 265 HOH HT 1 4.17000000e-01 1.00800 0
+ 1328 WATR 264 HOH HT 1 4.17000000e-01 1.00800 0
+ 1329 WATR 265 HOH OT 70 -8.34000000e-01 15.9994 0
1330 WATR 265 HOH HT 1 4.17000000e-01 1.00800 0
- 1331 WATR 266 HOH OT 70 -8.34000000e-01 15.9994 0
- 1332 WATR 266 HOH HT 1 4.17000000e-01 1.00800 0
+ 1331 WATR 265 HOH HT 1 4.17000000e-01 1.00800 0
+ 1332 WATR 266 HOH OT 70 -8.34000000e-01 15.9994 0
1333 WATR 266 HOH HT 1 4.17000000e-01 1.00800 0
- 1334 WATR 267 HOH OT 70 -8.34000000e-01 15.9994 0
- 1335 WATR 267 HOH HT 1 4.17000000e-01 1.00800 0
+ 1334 WATR 266 HOH HT 1 4.17000000e-01 1.00800 0
+ 1335 WATR 267 HOH OT 70 -8.34000000e-01 15.9994 0
1336 WATR 267 HOH HT 1 4.17000000e-01 1.00800 0
- 1337 WATR 268 HOH OT 70 -8.34000000e-01 15.9994 0
- 1338 WATR 268 HOH HT 1 4.17000000e-01 1.00800 0
+ 1337 WATR 267 HOH HT 1 4.17000000e-01 1.00800 0
+ 1338 WATR 268 HOH OT 70 -8.34000000e-01 15.9994 0
1339 WATR 268 HOH HT 1 4.17000000e-01 1.00800 0
- 1340 WATR 269 HOH OT 70 -8.34000000e-01 15.9994 0
- 1341 WATR 269 HOH HT 1 4.17000000e-01 1.00800 0
+ 1340 WATR 268 HOH HT 1 4.17000000e-01 1.00800 0
+ 1341 WATR 269 HOH OT 70 -8.34000000e-01 15.9994 0
1342 WATR 269 HOH HT 1 4.17000000e-01 1.00800 0
- 1343 WATR 270 HOH OT 70 -8.34000000e-01 15.9994 0
- 1344 WATR 270 HOH HT 1 4.17000000e-01 1.00800 0
+ 1343 WATR 269 HOH HT 1 4.17000000e-01 1.00800 0
+ 1344 WATR 270 HOH OT 70 -8.34000000e-01 15.9994 0
1345 WATR 270 HOH HT 1 4.17000000e-01 1.00800 0
- 1346 WATR 271 HOH OT 70 -8.34000000e-01 15.9994 0
- 1347 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0
- 1348 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0
- 1349 WATR 272 HOH OT 70 -8.34000000e-01 15.9994 0
- 1350 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0
- 1351 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0
- 1352 WATR 273 HOH OT 70 -8.34000000e-01 15.9994 0
- 1353 WATR 273 HOH HT 1 4.17000000e-01 1.00800 0
- 1354 WATR 273 HOH HT 1 4.17000000e-01 1.00800 0
- 1355 WATR 274 HOH OT 70 -8.34000000e-01 15.9994 0
- 1356 WATR 274 HOH HT 1 4.17000000e-01 1.00800 0
- 1357 WATR 274 HOH HT 1 4.17000000e-01 1.00800 0
- 1358 WATR 275 HOH OT 70 -8.34000000e-01 15.9994 0
- 1359 WATR 275 HOH HT 1 4.17000000e-01 1.00800 0
- 1360 WATR 275 HOH HT 1 4.17000000e-01 1.00800 0
- 1361 WATR 276 HOH OT 70 -8.34000000e-01 15.9994 0
- 1362 WATR 276 HOH HT 1 4.17000000e-01 1.00800 0
- 1363 WATR 276 HOH HT 1 4.17000000e-01 1.00800 0
- 1364 WATR 277 HOH OT 70 -8.34000000e-01 15.9994 0
- 1365 WATR 277 HOH HT 1 4.17000000e-01 1.00800 0
- 1366 WATR 277 HOH HT 1 4.17000000e-01 1.00800 0
- 1367 WATR 278 HOH OT 70 -8.34000000e-01 15.9994 0
- 1368 WATR 278 HOH HT 1 4.17000000e-01 1.00800 0
- 1369 WATR 278 HOH HT 1 4.17000000e-01 1.00800 0
- 1370 WATR 279 HOH OT 70 -8.34000000e-01 15.9994 0
- 1371 WATR 279 HOH HT 1 4.17000000e-01 1.00800 0
- 1372 WATR 279 HOH HT 1 4.17000000e-01 1.00800 0
- 1373 WATR 280 HOH OT 70 -8.34000000e-01 15.9994 0
- 1374 WATR 280 HOH HT 1 4.17000000e-01 1.00800 0
- 1375 WATR 280 HOH HT 1 4.17000000e-01 1.00800 0
- 1376 WATR 281 HOH OT 70 -8.34000000e-01 15.9994 0
- 1377 WATR 281 HOH HT 1 4.17000000e-01 1.00800 0
- 1378 WATR 281 HOH HT 1 4.17000000e-01 1.00800 0
- 1379 WATR 282 HOH OT 70 -8.34000000e-01 15.9994 0
- 1380 WATR 282 HOH HT 1 4.17000000e-01 1.00800 0
- 1381 WATR 282 HOH HT 1 4.17000000e-01 1.00800 0
- 1382 WATR 283 HOH OT 70 -8.34000000e-01 15.9994 0
- 1383 WATR 283 HOH HT 1 4.17000000e-01 1.00800 0
- 1384 WATR 283 HOH HT 1 4.17000000e-01 1.00800 0
- 1385 WATR 284 HOH OT 70 -8.34000000e-01 15.9994 0
- 1386 WATR 284 HOH HT 1 4.17000000e-01 1.00800 0
- 1387 WATR 284 HOH HT 1 4.17000000e-01 1.00800 0
- 1388 WATR 285 HOH OT 70 -8.34000000e-01 15.9994 0
- 1389 WATR 285 HOH HT 1 4.17000000e-01 1.00800 0
- 1390 WATR 285 HOH HT 1 4.17000000e-01 1.00800 0
- 1391 WATR 286 HOH OT 70 -8.34000000e-01 15.9994 0
- 1392 WATR 286 HOH HT 1 4.17000000e-01 1.00800 0
- 1393 WATR 286 HOH HT 1 4.17000000e-01 1.00800 0
- 1394 WATR 287 HOH OT 70 -8.34000000e-01 15.9994 0
- 1395 WATR 287 HOH HT 1 4.17000000e-01 1.00800 0
- 1396 WATR 287 HOH HT 1 4.17000000e-01 1.00800 0
- 1397 WATR 288 HOH OT 70 -8.34000000e-01 15.9994 0
- 1398 WATR 288 HOH HT 1 4.17000000e-01 1.00800 0
- 1399 WATR 288 HOH HT 1 4.17000000e-01 1.00800 0
- 1400 WATR 289 HOH OT 70 -8.34000000e-01 15.9994 0
- 1401 WATR 289 HOH HT 1 4.17000000e-01 1.00800 0
- 1402 WATR 289 HOH HT 1 4.17000000e-01 1.00800 0
- 1403 WATR 290 HOH OT 70 -8.34000000e-01 15.9994 0
- 1404 WATR 290 HOH HT 1 4.17000000e-01 1.00800 0
- 1405 WATR 290 HOH HT 1 4.17000000e-01 1.00800 0
- 1406 WATR 291 HOH OT 70 -8.34000000e-01 15.9994 0
- 1407 WATR 291 HOH HT 1 4.17000000e-01 1.00800 0
- 1408 WATR 291 HOH HT 1 4.17000000e-01 1.00800 0
- 1409 WATR 292 HOH OT 70 -8.34000000e-01 15.9994 0
- 1410 WATR 292 HOH HT 1 4.17000000e-01 1.00800 0
- 1411 WATR 292 HOH HT 1 4.17000000e-01 1.00800 0
- 1412 WATR 293 HOH OT 70 -8.34000000e-01 15.9994 0
- 1413 WATR 293 HOH HT 1 4.17000000e-01 1.00800 0
- 1414 WATR 293 HOH HT 1 4.17000000e-01 1.00800 0
- 1415 WATR 294 HOH OT 70 -8.34000000e-01 15.9994 0
- 1416 WATR 294 HOH HT 1 4.17000000e-01 1.00800 0
- 1417 WATR 294 HOH HT 1 4.17000000e-01 1.00800 0
- 1418 WATR 295 HOH OT 70 -8.34000000e-01 15.9994 0
- 1419 WATR 295 HOH HT 1 4.17000000e-01 1.00800 0
- 1420 WATR 295 HOH HT 1 4.17000000e-01 1.00800 0
- 1421 WATR 296 HOH OT 70 -8.34000000e-01 15.9994 0
- 1422 WATR 296 HOH HT 1 4.17000000e-01 1.00800 0
- 1423 WATR 296 HOH HT 1 4.17000000e-01 1.00800 0
- 1424 WATR 297 HOH OT 70 -8.34000000e-01 15.9994 0
- 1425 WATR 297 HOH HT 1 4.17000000e-01 1.00800 0
- 1426 WATR 297 HOH HT 1 4.17000000e-01 1.00800 0
- 1427 WATR 298 HOH OT 70 -8.34000000e-01 15.9994 0
- 1428 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0
- 1429 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0
- 1430 WATR 299 HOH OT 70 -8.34000000e-01 15.9994 0
- 1431 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0
- 1432 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0
- 1433 WATR 300 HOH OT 70 -8.34000000e-01 15.9994 0
- 1434 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0
- 1435 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0
- 1436 WATR 301 HOH OT 70 -8.34000000e-01 15.9994 0
- 1437 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0
- 1438 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0
- 1439 WATR 302 HOH OT 70 -8.34000000e-01 15.9994 0
- 1440 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0
- 1441 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0
- 1442 WATR 303 HOH OT 70 -8.34000000e-01 15.9994 0
- 1443 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0
- 1444 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0
- 1445 SALT 9 ION SOD 90 1.00000000e+00 22.9897 0
- 1446 WATR 304 HOH OT 70 -8.34000000e-01 15.9994 0
- 1447 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0
- 1448 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0
- 1449 WATR 305 HOH OT 70 -8.34000000e-01 15.9994 0
- 1450 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0
- 1451 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0
- 1452 WATR 306 HOH OT 70 -8.34000000e-01 15.9994 0
- 1453 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0
- 1454 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0
- 1455 WATR 307 HOH OT 70 -8.34000000e-01 15.9994 0
- 1456 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0
- 1457 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0
- 1458 WATR 308 HOH OT 70 -8.34000000e-01 15.9994 0
- 1459 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0
- 1460 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0
- 1461 WATR 309 HOH OT 70 -8.34000000e-01 15.9994 0
- 1462 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0
- 1463 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0
- 1464 WATR 310 HOH OT 70 -8.34000000e-01 15.9994 0
- 1465 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0
- 1466 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0
- 1467 WATR 311 HOH OT 70 -8.34000000e-01 15.9994 0
- 1468 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0
- 1469 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0
- 1470 WATR 312 HOH OT 70 -8.34000000e-01 15.9994 0
- 1471 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0
- 1472 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0
- 1473 WATR 313 HOH OT 70 -8.34000000e-01 15.9994 0
- 1474 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0
- 1475 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0
- 1476 WATR 314 HOH OT 70 -8.34000000e-01 15.9994 0
- 1477 WATR 314 HOH HT 1 4.17000000e-01 1.00800 0
- 1478 WATR 314 HOH HT 1 4.17000000e-01 1.00800 0
- 1479 WATR 315 HOH OT 70 -8.34000000e-01 15.9994 0
- 1480 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0
- 1481 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0
- 1482 WATR 316 HOH OT 70 -8.34000000e-01 15.9994 0
- 1483 WATR 316 HOH HT 1 4.17000000e-01 1.00800 0
- 1484 WATR 316 HOH HT 1 4.17000000e-01 1.00800 0
- 1485 WATR 317 HOH OT 70 -8.34000000e-01 15.9994 0
- 1486 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0
- 1487 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0
- 1488 WATR 318 HOH OT 70 -8.34000000e-01 15.9994 0
- 1489 WATR 318 HOH HT 1 4.17000000e-01 1.00800 0
- 1490 WATR 318 HOH HT 1 4.17000000e-01 1.00800 0
- 1491 WATR 319 HOH OT 70 -8.34000000e-01 15.9994 0
- 1492 WATR 319 HOH HT 1 4.17000000e-01 1.00800 0
- 1493 WATR 319 HOH HT 1 4.17000000e-01 1.00800 0
- 1494 WATR 320 HOH OT 70 -8.34000000e-01 15.9994 0
- 1495 WATR 320 HOH HT 1 4.17000000e-01 1.00800 0
- 1496 WATR 320 HOH HT 1 4.17000000e-01 1.00800 0
- 1497 WATR 321 HOH OT 70 -8.34000000e-01 15.9994 0
- 1498 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0
- 1499 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0
- 1500 SALT 10 ION SOD 90 1.00000000e+00 22.9897 0
- 1501 WATR 322 HOH OT 70 -8.34000000e-01 15.9994 0
- 1502 WATR 322 HOH HT 1 4.17000000e-01 1.00800 0
- 1503 WATR 322 HOH HT 1 4.17000000e-01 1.00800 0
- 1504 WATR 323 HOH OT 70 -8.34000000e-01 15.9994 0
- 1505 WATR 323 HOH HT 1 4.17000000e-01 1.00800 0
- 1506 WATR 323 HOH HT 1 4.17000000e-01 1.00800 0
- 1507 WATR 324 HOH OT 70 -8.34000000e-01 15.9994 0
- 1508 WATR 324 HOH HT 1 4.17000000e-01 1.00800 0
- 1509 WATR 324 HOH HT 1 4.17000000e-01 1.00800 0
- 1510 WATR 325 HOH OT 70 -8.34000000e-01 15.9994 0
- 1511 WATR 325 HOH HT 1 4.17000000e-01 1.00800 0
- 1512 WATR 325 HOH HT 1 4.17000000e-01 1.00800 0
- 1513 WATR 326 HOH OT 70 -8.34000000e-01 15.9994 0
- 1514 WATR 326 HOH HT 1 4.17000000e-01 1.00800 0
- 1515 WATR 326 HOH HT 1 4.17000000e-01 1.00800 0
- 1516 WATR 327 HOH OT 70 -8.34000000e-01 15.9994 0
- 1517 WATR 327 HOH HT 1 4.17000000e-01 1.00800 0
- 1518 WATR 327 HOH HT 1 4.17000000e-01 1.00800 0
- 1519 WATR 328 HOH OT 70 -8.34000000e-01 15.9994 0
- 1520 WATR 328 HOH HT 1 4.17000000e-01 1.00800 0
- 1521 WATR 328 HOH HT 1 4.17000000e-01 1.00800 0
- 1522 WATR 329 HOH OT 70 -8.34000000e-01 15.9994 0
- 1523 WATR 329 HOH HT 1 4.17000000e-01 1.00800 0
- 1524 WATR 329 HOH HT 1 4.17000000e-01 1.00800 0
- 1525 WATR 330 HOH OT 70 -8.34000000e-01 15.9994 0
- 1526 WATR 330 HOH HT 1 4.17000000e-01 1.00800 0
- 1527 WATR 330 HOH HT 1 4.17000000e-01 1.00800 0
- 1528 WATR 331 HOH OT 70 -8.34000000e-01 15.9994 0
- 1529 WATR 331 HOH HT 1 4.17000000e-01 1.00800 0
- 1530 WATR 331 HOH HT 1 4.17000000e-01 1.00800 0
- 1531 WATR 332 HOH OT 70 -8.34000000e-01 15.9994 0
- 1532 WATR 332 HOH HT 1 4.17000000e-01 1.00800 0
- 1533 WATR 332 HOH HT 1 4.17000000e-01 1.00800 0
- 1534 WATR 333 HOH OT 70 -8.34000000e-01 15.9994 0
- 1535 WATR 333 HOH HT 1 4.17000000e-01 1.00800 0
- 1536 WATR 333 HOH HT 1 4.17000000e-01 1.00800 0
- 1537 WATR 334 HOH OT 70 -8.34000000e-01 15.9994 0
- 1538 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0
- 1539 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0
- 1540 WATR 335 HOH OT 70 -8.34000000e-01 15.9994 0
- 1541 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0
- 1542 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0
- 1543 WATR 336 HOH OT 70 -8.34000000e-01 15.9994 0
- 1544 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0
- 1545 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0
- 1546 WATR 337 HOH OT 70 -8.34000000e-01 15.9994 0
- 1547 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0
- 1548 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0
- 1549 WATR 338 HOH OT 70 -8.34000000e-01 15.9994 0
- 1550 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0
- 1551 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0
- 1552 WATR 339 HOH OT 70 -8.34000000e-01 15.9994 0
- 1553 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0
- 1554 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0
- 1555 WATR 340 HOH OT 70 -8.34000000e-01 15.9994 0
- 1556 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0
- 1557 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0
- 1558 WATR 341 HOH OT 70 -8.34000000e-01 15.9994 0
- 1559 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0
- 1560 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0
- 1561 WATR 342 HOH OT 70 -8.34000000e-01 15.9994 0
- 1562 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0
- 1563 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0
- 1564 WATR 343 HOH OT 70 -8.34000000e-01 15.9994 0
- 1565 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0
- 1566 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0
- 1567 WATR 344 HOH OT 70 -8.34000000e-01 15.9994 0
- 1568 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0
- 1569 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0
- 1570 WATR 345 HOH OT 70 -8.34000000e-01 15.9994 0
- 1571 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0
- 1572 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0
- 1573 SALT 11 ION SOD 90 1.00000000e+00 22.9897 0
- 1574 WATR 346 HOH OT 70 -8.34000000e-01 15.9994 0
- 1575 WATR 346 HOH HT 1 4.17000000e-01 1.00800 0
+ 1346 WATR 270 HOH HT 1 4.17000000e-01 1.00800 0
+ 1347 SALT 10 ION SOD 90 1.00000000e+00 22.9897 0
+ 1348 WATR 271 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1349 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0
+ 1350 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0
+ 1351 WATR 272 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1352 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0
+ 1353 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0
+ 1354 WATR 273 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1355 WATR 273 HOH HT 1 4.17000000e-01 1.00800 0
+ 1356 WATR 273 HOH HT 1 4.17000000e-01 1.00800 0
+ 1357 WATR 274 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1358 WATR 274 HOH HT 1 4.17000000e-01 1.00800 0
+ 1359 WATR 274 HOH HT 1 4.17000000e-01 1.00800 0
+ 1360 WATR 275 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1361 WATR 275 HOH HT 1 4.17000000e-01 1.00800 0
+ 1362 WATR 275 HOH HT 1 4.17000000e-01 1.00800 0
+ 1363 WATR 276 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1364 WATR 276 HOH HT 1 4.17000000e-01 1.00800 0
+ 1365 WATR 276 HOH HT 1 4.17000000e-01 1.00800 0
+ 1366 WATR 277 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1367 WATR 277 HOH HT 1 4.17000000e-01 1.00800 0
+ 1368 WATR 277 HOH HT 1 4.17000000e-01 1.00800 0
+ 1369 WATR 278 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1370 WATR 278 HOH HT 1 4.17000000e-01 1.00800 0
+ 1371 WATR 278 HOH HT 1 4.17000000e-01 1.00800 0
+ 1372 WATR 279 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1373 WATR 279 HOH HT 1 4.17000000e-01 1.00800 0
+ 1374 WATR 279 HOH HT 1 4.17000000e-01 1.00800 0
+ 1375 WATR 280 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1376 WATR 280 HOH HT 1 4.17000000e-01 1.00800 0
+ 1377 WATR 280 HOH HT 1 4.17000000e-01 1.00800 0
+ 1378 WATR 281 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1379 WATR 281 HOH HT 1 4.17000000e-01 1.00800 0
+ 1380 WATR 281 HOH HT 1 4.17000000e-01 1.00800 0
+ 1381 WATR 282 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1382 WATR 282 HOH HT 1 4.17000000e-01 1.00800 0
+ 1383 WATR 282 HOH HT 1 4.17000000e-01 1.00800 0
+ 1384 WATR 283 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1385 WATR 283 HOH HT 1 4.17000000e-01 1.00800 0
+ 1386 WATR 283 HOH HT 1 4.17000000e-01 1.00800 0
+ 1387 WATR 284 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1388 WATR 284 HOH HT 1 4.17000000e-01 1.00800 0
+ 1389 WATR 284 HOH HT 1 4.17000000e-01 1.00800 0
+ 1390 WATR 285 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1391 WATR 285 HOH HT 1 4.17000000e-01 1.00800 0
+ 1392 WATR 285 HOH HT 1 4.17000000e-01 1.00800 0
+ 1393 WATR 286 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1394 WATR 286 HOH HT 1 4.17000000e-01 1.00800 0
+ 1395 WATR 286 HOH HT 1 4.17000000e-01 1.00800 0
+ 1396 WATR 287 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1397 WATR 287 HOH HT 1 4.17000000e-01 1.00800 0
+ 1398 WATR 287 HOH HT 1 4.17000000e-01 1.00800 0
+ 1399 WATR 288 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1400 WATR 288 HOH HT 1 4.17000000e-01 1.00800 0
+ 1401 WATR 288 HOH HT 1 4.17000000e-01 1.00800 0
+ 1402 WATR 289 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1403 WATR 289 HOH HT 1 4.17000000e-01 1.00800 0
+ 1404 WATR 289 HOH HT 1 4.17000000e-01 1.00800 0
+ 1405 WATR 290 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1406 WATR 290 HOH HT 1 4.17000000e-01 1.00800 0
+ 1407 WATR 290 HOH HT 1 4.17000000e-01 1.00800 0
+ 1408 WATR 291 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1409 WATR 291 HOH HT 1 4.17000000e-01 1.00800 0
+ 1410 WATR 291 HOH HT 1 4.17000000e-01 1.00800 0
+ 1411 WATR 292 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1412 WATR 292 HOH HT 1 4.17000000e-01 1.00800 0
+ 1413 WATR 292 HOH HT 1 4.17000000e-01 1.00800 0
+ 1414 WATR 293 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1415 WATR 293 HOH HT 1 4.17000000e-01 1.00800 0
+ 1416 WATR 293 HOH HT 1 4.17000000e-01 1.00800 0
+ 1417 WATR 294 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1418 WATR 294 HOH HT 1 4.17000000e-01 1.00800 0
+ 1419 WATR 294 HOH HT 1 4.17000000e-01 1.00800 0
+ 1420 WATR 295 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1421 WATR 295 HOH HT 1 4.17000000e-01 1.00800 0
+ 1422 WATR 295 HOH HT 1 4.17000000e-01 1.00800 0
+ 1423 WATR 296 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1424 WATR 296 HOH HT 1 4.17000000e-01 1.00800 0
+ 1425 WATR 296 HOH HT 1 4.17000000e-01 1.00800 0
+ 1426 WATR 297 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1427 WATR 297 HOH HT 1 4.17000000e-01 1.00800 0
+ 1428 WATR 297 HOH HT 1 4.17000000e-01 1.00800 0
+ 1429 WATR 298 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1430 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0
+ 1431 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0
+ 1432 WATR 299 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1433 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0
+ 1434 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0
+ 1435 WATR 300 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1436 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0
+ 1437 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0
+ 1438 SALT 11 ION SOD 90 1.00000000e+00 22.9897 0
+ 1439 WATR 301 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1440 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0
+ 1441 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0
+ 1442 WATR 302 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1443 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0
+ 1444 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0
+ 1445 WATR 303 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1446 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0
+ 1447 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0
+ 1448 SALT 12 ION SOD 90 1.00000000e+00 22.9897 0
+ 1449 WATR 304 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1450 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0
+ 1451 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0
+ 1452 WATR 305 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1453 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0
+ 1454 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0
+ 1455 WATR 306 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1456 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0
+ 1457 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0
+ 1458 WATR 307 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1459 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0
+ 1460 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0
+ 1461 WATR 308 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1462 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0
+ 1463 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0
+ 1464 WATR 309 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1465 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0
+ 1466 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0
+ 1467 WATR 310 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1468 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0
+ 1469 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0
+ 1470 WATR 311 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1471 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0
+ 1472 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0
+ 1473 WATR 312 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1474 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0
+ 1475 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0
+ 1476 WATR 313 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1477 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0
+ 1478 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0
+ 1479 WATR 314 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1481 WATR 314 HOH HT 1 4.17000000e-01 1.00800 0
+ 1482 WATR 315 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1483 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0
+ 1484 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0
+ 1485 WATR 316 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1487 WATR 316 HOH HT 1 4.17000000e-01 1.00800 0
+ 1488 WATR 317 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1489 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0
+ 1490 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0
+ 1491 WATR 318 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1493 WATR 318 HOH HT 1 4.17000000e-01 1.00800 0
+ 1494 WATR 319 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1496 WATR 319 HOH HT 1 4.17000000e-01 1.00800 0
+ 1497 WATR 320 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1499 WATR 320 HOH HT 1 4.17000000e-01 1.00800 0
+ 1500 WATR 321 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1501 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0
+ 1502 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0
+ 1503 WATR 322 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1505 WATR 322 HOH HT 1 4.17000000e-01 1.00800 0
+ 1506 WATR 323 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1507 WATR 323 HOH HT 1 4.17000000e-01 1.00800 0
+ 1508 WATR 323 HOH HT 1 4.17000000e-01 1.00800 0
+ 1509 WATR 324 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1511 WATR 324 HOH HT 1 4.17000000e-01 1.00800 0
+ 1512 WATR 325 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1514 WATR 325 HOH HT 1 4.17000000e-01 1.00800 0
+ 1515 WATR 326 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1517 WATR 326 HOH HT 1 4.17000000e-01 1.00800 0
+ 1518 WATR 327 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1520 WATR 327 HOH HT 1 4.17000000e-01 1.00800 0
+ 1521 WATR 328 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1523 WATR 328 HOH HT 1 4.17000000e-01 1.00800 0
+ 1524 WATR 329 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1526 WATR 329 HOH HT 1 4.17000000e-01 1.00800 0
+ 1527 WATR 330 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1529 WATR 330 HOH HT 1 4.17000000e-01 1.00800 0
+ 1530 WATR 331 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1532 WATR 331 HOH HT 1 4.17000000e-01 1.00800 0
+ 1533 WATR 332 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1535 WATR 332 HOH HT 1 4.17000000e-01 1.00800 0
+ 1536 WATR 333 HOH OT 70 -8.34000000e-01 15.9994 0
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+ 1538 WATR 333 HOH HT 1 4.17000000e-01 1.00800 0
+ 1539 WATR 334 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1540 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0
+ 1541 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0
+ 1542 WATR 335 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1543 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0
+ 1544 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0
+ 1545 WATR 336 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1546 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0
+ 1547 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0
+ 1548 WATR 337 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1549 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0
+ 1550 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0
+ 1551 WATR 338 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1552 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0
+ 1553 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0
+ 1554 WATR 339 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1555 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0
+ 1556 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0
+ 1557 WATR 340 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1558 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0
+ 1559 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0
+ 1560 WATR 341 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1561 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0
+ 1562 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0
+ 1563 WATR 342 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1564 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0
+ 1565 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0
+ 1566 WATR 343 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1567 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0
+ 1568 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0
+ 1569 WATR 344 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1570 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0
+ 1571 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0
+ 1572 WATR 345 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1573 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0
+ 1574 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0
+ 1575 WATR 346 HOH OT 70 -8.34000000e-01 15.9994 0
1576 WATR 346 HOH HT 1 4.17000000e-01 1.00800 0
- 1577 WATR 347 HOH OT 70 -8.34000000e-01 15.9994 0
- 1578 WATR 347 HOH HT 1 4.17000000e-01 1.00800 0
+ 1577 WATR 346 HOH HT 1 4.17000000e-01 1.00800 0
+ 1578 WATR 347 HOH OT 70 -8.34000000e-01 15.9994 0
1579 WATR 347 HOH HT 1 4.17000000e-01 1.00800 0
- 1580 WATR 348 HOH OT 70 -8.34000000e-01 15.9994 0
- 1581 WATR 348 HOH HT 1 4.17000000e-01 1.00800 0
+ 1580 WATR 347 HOH HT 1 4.17000000e-01 1.00800 0
+ 1581 WATR 348 HOH OT 70 -8.34000000e-01 15.9994 0
1582 WATR 348 HOH HT 1 4.17000000e-01 1.00800 0
- 1583 WATR 349 HOH OT 70 -8.34000000e-01 15.9994 0
- 1584 WATR 349 HOH HT 1 4.17000000e-01 1.00800 0
+ 1583 WATR 348 HOH HT 1 4.17000000e-01 1.00800 0
+ 1584 WATR 349 HOH OT 70 -8.34000000e-01 15.9994 0
1585 WATR 349 HOH HT 1 4.17000000e-01 1.00800 0
- 1586 SALT 12 ION SOD 90 1.00000000e+00 22.9897 0
+ 1586 WATR 349 HOH HT 1 4.17000000e-01 1.00800 0
1587 WATR 350 HOH OT 70 -8.34000000e-01 15.9994 0
1588 WATR 350 HOH HT 1 4.17000000e-01 1.00800 0
1589 WATR 350 HOH HT 1 4.17000000e-01 1.00800 0
@@ -1654,79 +1654,79 @@ PSF
1647 WATR 370 HOH OT 70 -8.34000000e-01 15.9994 0
1648 WATR 370 HOH HT 1 4.17000000e-01 1.00800 0
1649 WATR 370 HOH HT 1 4.17000000e-01 1.00800 0
- 1650 SALT 13 ION SOD 90 1.00000000e+00 22.9897 0
- 1651 WATR 371 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1650 WATR 371 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1651 WATR 371 HOH HT 1 4.17000000e-01 1.00800 0
1652 WATR 371 HOH HT 1 4.17000000e-01 1.00800 0
- 1653 WATR 371 HOH HT 1 4.17000000e-01 1.00800 0
- 1654 WATR 372 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1653 WATR 372 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1654 WATR 372 HOH HT 1 4.17000000e-01 1.00800 0
1655 WATR 372 HOH HT 1 4.17000000e-01 1.00800 0
- 1656 WATR 372 HOH HT 1 4.17000000e-01 1.00800 0
- 1657 WATR 373 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1656 WATR 373 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1657 WATR 373 HOH HT 1 4.17000000e-01 1.00800 0
1658 WATR 373 HOH HT 1 4.17000000e-01 1.00800 0
- 1659 WATR 373 HOH HT 1 4.17000000e-01 1.00800 0
- 1660 WATR 374 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1659 WATR 374 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1660 WATR 374 HOH HT 1 4.17000000e-01 1.00800 0
1661 WATR 374 HOH HT 1 4.17000000e-01 1.00800 0
- 1662 WATR 374 HOH HT 1 4.17000000e-01 1.00800 0
- 1663 WATR 375 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1662 WATR 375 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1663 WATR 375 HOH HT 1 4.17000000e-01 1.00800 0
1664 WATR 375 HOH HT 1 4.17000000e-01 1.00800 0
- 1665 WATR 375 HOH HT 1 4.17000000e-01 1.00800 0
- 1666 WATR 376 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1665 WATR 376 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1666 WATR 376 HOH HT 1 4.17000000e-01 1.00800 0
1667 WATR 376 HOH HT 1 4.17000000e-01 1.00800 0
- 1668 WATR 376 HOH HT 1 4.17000000e-01 1.00800 0
- 1669 WATR 377 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1668 WATR 377 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1669 WATR 377 HOH HT 1 4.17000000e-01 1.00800 0
1670 WATR 377 HOH HT 1 4.17000000e-01 1.00800 0
- 1671 WATR 377 HOH HT 1 4.17000000e-01 1.00800 0
- 1672 WATR 378 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1671 WATR 378 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1672 WATR 378 HOH HT 1 4.17000000e-01 1.00800 0
1673 WATR 378 HOH HT 1 4.17000000e-01 1.00800 0
- 1674 WATR 378 HOH HT 1 4.17000000e-01 1.00800 0
- 1675 WATR 379 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1674 WATR 379 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1675 WATR 379 HOH HT 1 4.17000000e-01 1.00800 0
1676 WATR 379 HOH HT 1 4.17000000e-01 1.00800 0
- 1677 WATR 379 HOH HT 1 4.17000000e-01 1.00800 0
- 1678 WATR 380 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1677 WATR 380 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1678 WATR 380 HOH HT 1 4.17000000e-01 1.00800 0
1679 WATR 380 HOH HT 1 4.17000000e-01 1.00800 0
- 1680 WATR 380 HOH HT 1 4.17000000e-01 1.00800 0
- 1681 WATR 381 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1680 WATR 381 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1681 WATR 381 HOH HT 1 4.17000000e-01 1.00800 0
1682 WATR 381 HOH HT 1 4.17000000e-01 1.00800 0
- 1683 WATR 381 HOH HT 1 4.17000000e-01 1.00800 0
- 1684 WATR 382 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1683 WATR 382 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1684 WATR 382 HOH HT 1 4.17000000e-01 1.00800 0
1685 WATR 382 HOH HT 1 4.17000000e-01 1.00800 0
- 1686 WATR 382 HOH HT 1 4.17000000e-01 1.00800 0
- 1687 WATR 383 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1686 WATR 383 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1687 WATR 383 HOH HT 1 4.17000000e-01 1.00800 0
1688 WATR 383 HOH HT 1 4.17000000e-01 1.00800 0
- 1689 WATR 383 HOH HT 1 4.17000000e-01 1.00800 0
- 1690 WATR 384 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1689 WATR 384 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1690 WATR 384 HOH HT 1 4.17000000e-01 1.00800 0
1691 WATR 384 HOH HT 1 4.17000000e-01 1.00800 0
- 1692 WATR 384 HOH HT 1 4.17000000e-01 1.00800 0
- 1693 WATR 385 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1692 WATR 385 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1693 WATR 385 HOH HT 1 4.17000000e-01 1.00800 0
1694 WATR 385 HOH HT 1 4.17000000e-01 1.00800 0
- 1695 WATR 385 HOH HT 1 4.17000000e-01 1.00800 0
- 1696 WATR 386 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1695 WATR 386 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1696 WATR 386 HOH HT 1 4.17000000e-01 1.00800 0
1697 WATR 386 HOH HT 1 4.17000000e-01 1.00800 0
- 1698 WATR 386 HOH HT 1 4.17000000e-01 1.00800 0
- 1699 WATR 387 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1698 WATR 387 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1699 WATR 387 HOH HT 1 4.17000000e-01 1.00800 0
1700 WATR 387 HOH HT 1 4.17000000e-01 1.00800 0
- 1701 WATR 387 HOH HT 1 4.17000000e-01 1.00800 0
- 1702 WATR 388 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1701 WATR 388 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1702 WATR 388 HOH HT 1 4.17000000e-01 1.00800 0
1703 WATR 388 HOH HT 1 4.17000000e-01 1.00800 0
- 1704 WATR 388 HOH HT 1 4.17000000e-01 1.00800 0
- 1705 WATR 389 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1704 WATR 389 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1705 WATR 389 HOH HT 1 4.17000000e-01 1.00800 0
1706 WATR 389 HOH HT 1 4.17000000e-01 1.00800 0
- 1707 WATR 389 HOH HT 1 4.17000000e-01 1.00800 0
- 1708 WATR 390 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1707 WATR 390 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1708 WATR 390 HOH HT 1 4.17000000e-01 1.00800 0
1709 WATR 390 HOH HT 1 4.17000000e-01 1.00800 0
- 1710 WATR 390 HOH HT 1 4.17000000e-01 1.00800 0
- 1711 WATR 391 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1710 WATR 391 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1711 WATR 391 HOH HT 1 4.17000000e-01 1.00800 0
1712 WATR 391 HOH HT 1 4.17000000e-01 1.00800 0
- 1713 WATR 391 HOH HT 1 4.17000000e-01 1.00800 0
- 1714 WATR 392 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1713 WATR 392 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1714 WATR 392 HOH HT 1 4.17000000e-01 1.00800 0
1715 WATR 392 HOH HT 1 4.17000000e-01 1.00800 0
- 1716 WATR 392 HOH HT 1 4.17000000e-01 1.00800 0
- 1717 WATR 393 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1716 WATR 393 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1717 WATR 393 HOH HT 1 4.17000000e-01 1.00800 0
1718 WATR 393 HOH HT 1 4.17000000e-01 1.00800 0
- 1719 WATR 393 HOH HT 1 4.17000000e-01 1.00800 0
- 1720 WATR 394 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1719 WATR 394 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1720 WATR 394 HOH HT 1 4.17000000e-01 1.00800 0
1721 WATR 394 HOH HT 1 4.17000000e-01 1.00800 0
- 1722 WATR 394 HOH HT 1 4.17000000e-01 1.00800 0
+ 1722 SALT 13 ION SOD 90 1.00000000e+00 22.9897 0
1723 WATR 395 HOH OT 70 -8.34000000e-01 15.9994 0
1724 WATR 395 HOH HT 1 4.17000000e-01 1.00800 0
1725 WATR 395 HOH HT 1 4.17000000e-01 1.00800 0
@@ -1892,62 +1892,62 @@ PSF
1885 WATR 449 HOH OT 70 -8.34000000e-01 15.9994 0
1886 WATR 449 HOH HT 1 4.17000000e-01 1.00800 0
1887 WATR 449 HOH HT 1 4.17000000e-01 1.00800 0
- 1888 WATR 450 HOH OT 70 -8.34000000e-01 15.9994 0
- 1889 WATR 450 HOH HT 1 4.17000000e-01 1.00800 0
+ 1888 SALT 14 ION SOD 90 1.00000000e+00 22.9897 0
+ 1889 WATR 450 HOH OT 70 -8.34000000e-01 15.9994 0
1890 WATR 450 HOH HT 1 4.17000000e-01 1.00800 0
- 1891 WATR 451 HOH OT 70 -8.34000000e-01 15.9994 0
- 1892 WATR 451 HOH HT 1 4.17000000e-01 1.00800 0
+ 1891 WATR 450 HOH HT 1 4.17000000e-01 1.00800 0
+ 1892 WATR 451 HOH OT 70 -8.34000000e-01 15.9994 0
1893 WATR 451 HOH HT 1 4.17000000e-01 1.00800 0
- 1894 WATR 452 HOH OT 70 -8.34000000e-01 15.9994 0
- 1895 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0
- 1896 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0
- 1897 WATR 453 HOH OT 70 -8.34000000e-01 15.9994 0
- 1898 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0
- 1899 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0
- 1900 WATR 454 HOH OT 70 -8.34000000e-01 15.9994 0
- 1901 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0
- 1902 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0
- 1903 WATR 455 HOH OT 70 -8.34000000e-01 15.9994 0
- 1904 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0
- 1905 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0
- 1906 WATR 456 HOH OT 70 -8.34000000e-01 15.9994 0
- 1907 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0
- 1908 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0
- 1909 WATR 457 HOH OT 70 -8.34000000e-01 15.9994 0
- 1910 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0
- 1911 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0
- 1912 SALT 14 ION SOD 90 1.00000000e+00 22.9897 0
- 1913 WATR 458 HOH OT 70 -8.34000000e-01 15.9994 0
- 1914 WATR 458 HOH HT 1 4.17000000e-01 1.00800 0
+ 1894 WATR 451 HOH HT 1 4.17000000e-01 1.00800 0
+ 1895 SALT 15 ION SOD 90 1.00000000e+00 22.9897 0
+ 1896 WATR 452 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1897 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0
+ 1898 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0
+ 1899 WATR 453 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1900 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0
+ 1901 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0
+ 1902 WATR 454 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1903 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0
+ 1904 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0
+ 1905 WATR 455 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1906 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0
+ 1907 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0
+ 1908 WATR 456 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1909 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0
+ 1910 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0
+ 1911 WATR 457 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1912 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0
+ 1913 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0
+ 1914 WATR 458 HOH OT 70 -8.34000000e-01 15.9994 0
1915 WATR 458 HOH HT 1 4.17000000e-01 1.00800 0
- 1916 WATR 459 HOH OT 70 -8.34000000e-01 15.9994 0
- 1917 WATR 459 HOH HT 1 4.17000000e-01 1.00800 0
+ 1916 WATR 458 HOH HT 1 4.17000000e-01 1.00800 0
+ 1917 WATR 459 HOH OT 70 -8.34000000e-01 15.9994 0
1918 WATR 459 HOH HT 1 4.17000000e-01 1.00800 0
- 1919 WATR 460 HOH OT 70 -8.34000000e-01 15.9994 0
- 1920 WATR 460 HOH HT 1 4.17000000e-01 1.00800 0
+ 1919 WATR 459 HOH HT 1 4.17000000e-01 1.00800 0
+ 1920 WATR 460 HOH OT 70 -8.34000000e-01 15.9994 0
1921 WATR 460 HOH HT 1 4.17000000e-01 1.00800 0
- 1922 WATR 461 HOH OT 70 -8.34000000e-01 15.9994 0
- 1923 WATR 461 HOH HT 1 4.17000000e-01 1.00800 0
+ 1922 WATR 460 HOH HT 1 4.17000000e-01 1.00800 0
+ 1923 WATR 461 HOH OT 70 -8.34000000e-01 15.9994 0
1924 WATR 461 HOH HT 1 4.17000000e-01 1.00800 0
- 1925 WATR 462 HOH OT 70 -8.34000000e-01 15.9994 0
- 1926 WATR 462 HOH HT 1 4.17000000e-01 1.00800 0
+ 1925 WATR 461 HOH HT 1 4.17000000e-01 1.00800 0
+ 1926 WATR 462 HOH OT 70 -8.34000000e-01 15.9994 0
1927 WATR 462 HOH HT 1 4.17000000e-01 1.00800 0
- 1928 WATR 463 HOH OT 70 -8.34000000e-01 15.9994 0
- 1929 WATR 463 HOH HT 1 4.17000000e-01 1.00800 0
+ 1928 WATR 462 HOH HT 1 4.17000000e-01 1.00800 0
+ 1929 WATR 463 HOH OT 70 -8.34000000e-01 15.9994 0
1930 WATR 463 HOH HT 1 4.17000000e-01 1.00800 0
- 1931 WATR 464 HOH OT 70 -8.34000000e-01 15.9994 0
- 1932 WATR 464 HOH HT 1 4.17000000e-01 1.00800 0
+ 1931 WATR 463 HOH HT 1 4.17000000e-01 1.00800 0
+ 1932 WATR 464 HOH OT 70 -8.34000000e-01 15.9994 0
1933 WATR 464 HOH HT 1 4.17000000e-01 1.00800 0
- 1934 WATR 465 HOH OT 70 -8.34000000e-01 15.9994 0
- 1935 WATR 465 HOH HT 1 4.17000000e-01 1.00800 0
+ 1934 WATR 464 HOH HT 1 4.17000000e-01 1.00800 0
+ 1935 WATR 465 HOH OT 70 -8.34000000e-01 15.9994 0
1936 WATR 465 HOH HT 1 4.17000000e-01 1.00800 0
- 1937 WATR 466 HOH OT 70 -8.34000000e-01 15.9994 0
- 1938 WATR 466 HOH HT 1 4.17000000e-01 1.00800 0
+ 1937 WATR 465 HOH HT 1 4.17000000e-01 1.00800 0
+ 1938 WATR 466 HOH OT 70 -8.34000000e-01 15.9994 0
1939 WATR 466 HOH HT 1 4.17000000e-01 1.00800 0
- 1940 WATR 467 HOH OT 70 -8.34000000e-01 15.9994 0
- 1941 WATR 467 HOH HT 1 4.17000000e-01 1.00800 0
+ 1940 WATR 466 HOH HT 1 4.17000000e-01 1.00800 0
+ 1941 WATR 467 HOH OT 70 -8.34000000e-01 15.9994 0
1942 WATR 467 HOH HT 1 4.17000000e-01 1.00800 0
- 1943 SALT 15 ION SOD 90 1.00000000e+00 22.9897 0
+ 1943 WATR 467 HOH HT 1 4.17000000e-01 1.00800 0
1944 WATR 468 HOH OT 70 -8.34000000e-01 15.9994 0
1945 WATR 468 HOH HT 1 4.17000000e-01 1.00800 0
1946 WATR 468 HOH HT 1 4.17000000e-01 1.00800 0
@@ -1960,13 +1960,13 @@ PSF
1953 WATR 471 HOH OT 70 -8.34000000e-01 15.9994 0
1954 WATR 471 HOH HT 1 4.17000000e-01 1.00800 0
1955 WATR 471 HOH HT 1 4.17000000e-01 1.00800 0
- 1956 SALT 16 ION SOD 90 1.00000000e+00 22.9897 0
- 1957 WATR 472 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1956 WATR 472 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1957 WATR 472 HOH HT 1 4.17000000e-01 1.00800 0
1958 WATR 472 HOH HT 1 4.17000000e-01 1.00800 0
- 1959 WATR 472 HOH HT 1 4.17000000e-01 1.00800 0
- 1960 WATR 473 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1959 WATR 473 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1960 WATR 473 HOH HT 1 4.17000000e-01 1.00800 0
1961 WATR 473 HOH HT 1 4.17000000e-01 1.00800 0
- 1962 WATR 473 HOH HT 1 4.17000000e-01 1.00800 0
+ 1962 SALT 16 ION SOD 90 1.00000000e+00 22.9897 0
1963 WATR 474 HOH OT 70 -8.34000000e-01 15.9994 0
1964 WATR 474 HOH HT 1 4.17000000e-01 1.00800 0
1965 WATR 474 HOH HT 1 4.17000000e-01 1.00800 0
@@ -2127,23 +2127,23 @@ PSF
573 574 573 575 576 577 576 578
579 580 579 581 582 583 582 584
585 586 585 587 588 589 588 590
- 592 593 592 594 595 596 595 597
- 598 599 598 600 601 602 601 603
- 604 605 604 606 607 608 607 609
- 610 611 610 612 613 614 613 615
- 616 617 616 618 619 620 619 621
- 622 623 622 624 625 626 625 627
- 628 629 628 630 631 632 631 633
- 634 635 634 636 637 638 637 639
- 640 641 640 642 643 644 643 645
- 646 647 646 648 649 650 649 651
- 652 653 652 654 655 656 655 657
- 658 659 658 660 661 662 661 663
- 664 665 664 666 667 668 667 669
- 670 671 670 672 673 674 673 675
- 676 677 676 678 679 680 679 681
- 682 683 682 684 685 686 685 687
- 688 689 688 690 691 692 691 693
+ 591 592 591 593 594 595 594 596
+ 597 598 597 599 600 601 600 602
+ 603 604 603 605 606 607 606 608
+ 609 610 609 611 612 613 612 614
+ 615 616 615 617 618 619 618 620
+ 621 622 621 623 624 625 624 626
+ 627 628 627 629 630 631 630 632
+ 633 634 633 635 636 637 636 638
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- 1459 1458 1460 1462 1461 1463 1465 1464 1466
- 1468 1467 1469 1471 1470 1472 1474 1473 1475
- 1477 1476 1478 1480 1479 1481 1483 1482 1484
- 1486 1485 1487 1489 1488 1490 1492 1491 1493
- 1495 1494 1496 1498 1497 1499 1502 1501 1503
- 1505 1504 1506 1508 1507 1509 1511 1510 1512
- 1514 1513 1515 1517 1516 1518 1520 1519 1521
- 1523 1522 1524 1526 1525 1527 1529 1528 1530
- 1532 1531 1533 1535 1534 1536 1538 1537 1539
- 1541 1540 1542 1544 1543 1545 1547 1546 1548
- 1550 1549 1551 1553 1552 1554 1556 1555 1557
- 1559 1558 1560 1562 1561 1563 1565 1564 1566
- 1568 1567 1569 1571 1570 1572 1575 1574 1576
- 1578 1577 1579 1581 1580 1582 1584 1583 1585
+ 1123 1122 1124 1127 1126 1128 1130 1129 1131
+ 1133 1132 1134 1136 1135 1137 1139 1138 1140
+ 1142 1141 1143 1145 1144 1146 1148 1147 1149
+ 1151 1150 1152 1154 1153 1155 1157 1156 1158
+ 1160 1159 1161 1163 1162 1164 1166 1165 1167
+ 1169 1168 1170 1172 1171 1173 1175 1174 1176
+ 1178 1177 1179 1181 1180 1182 1184 1183 1185
+ 1187 1186 1188 1190 1189 1191 1193 1192 1194
+ 1196 1195 1197 1199 1198 1200 1202 1201 1203
+ 1206 1205 1207 1209 1208 1210 1212 1211 1213
+ 1215 1214 1216 1219 1218 1220 1222 1221 1223
+ 1225 1224 1226 1228 1227 1229 1231 1230 1232
+ 1234 1233 1235 1237 1236 1238 1240 1239 1241
+ 1243 1242 1244 1246 1245 1247 1249 1248 1250
+ 1252 1251 1253 1255 1254 1256 1258 1257 1259
+ 1261 1260 1262 1264 1263 1265 1267 1266 1268
+ 1270 1269 1271 1273 1272 1274 1276 1275 1277
+ 1279 1278 1280 1282 1281 1283 1285 1284 1286
+ 1288 1287 1289 1291 1290 1292 1294 1293 1295
+ 1297 1296 1298 1300 1299 1301 1303 1302 1304
+ 1306 1305 1307 1309 1308 1310 1312 1311 1313
+ 1315 1314 1316 1318 1317 1319 1321 1320 1322
+ 1324 1323 1325 1327 1326 1328 1330 1329 1331
+ 1333 1332 1334 1336 1335 1337 1339 1338 1340
+ 1342 1341 1343 1345 1344 1346 1349 1348 1350
+ 1352 1351 1353 1355 1354 1356 1358 1357 1359
+ 1361 1360 1362 1364 1363 1365 1367 1366 1368
+ 1370 1369 1371 1373 1372 1374 1376 1375 1377
+ 1379 1378 1380 1382 1381 1383 1385 1384 1386
+ 1388 1387 1389 1391 1390 1392 1394 1393 1395
+ 1397 1396 1398 1400 1399 1401 1403 1402 1404
+ 1406 1405 1407 1409 1408 1410 1412 1411 1413
+ 1415 1414 1416 1418 1417 1419 1421 1420 1422
+ 1424 1423 1425 1427 1426 1428 1430 1429 1431
+ 1433 1432 1434 1436 1435 1437 1440 1439 1441
+ 1443 1442 1444 1446 1445 1447 1450 1449 1451
+ 1453 1452 1454 1456 1455 1457 1459 1458 1460
+ 1462 1461 1463 1465 1464 1466 1468 1467 1469
+ 1471 1470 1472 1474 1473 1475 1477 1476 1478
+ 1480 1479 1481 1483 1482 1484 1486 1485 1487
+ 1489 1488 1490 1492 1491 1493 1495 1494 1496
+ 1498 1497 1499 1501 1500 1502 1504 1503 1505
+ 1507 1506 1508 1510 1509 1511 1513 1512 1514
+ 1516 1515 1517 1519 1518 1520 1522 1521 1523
+ 1525 1524 1526 1528 1527 1529 1531 1530 1532
+ 1534 1533 1535 1537 1536 1538 1540 1539 1541
+ 1543 1542 1544 1546 1545 1547 1549 1548 1550
+ 1552 1551 1553 1555 1554 1556 1558 1557 1559
+ 1561 1560 1562 1564 1563 1565 1567 1566 1568
+ 1570 1569 1571 1573 1572 1574 1576 1575 1577
+ 1579 1578 1580 1582 1581 1583 1585 1584 1586
1588 1587 1589 1591 1590 1592 1594 1593 1595
1597 1596 1598 1600 1599 1601 1603 1602 1604
1606 1605 1607 1609 1608 1610 1612 1611 1613
@@ -2818,14 +2818,14 @@ PSF
1624 1623 1625 1627 1626 1628 1630 1629 1631
1633 1632 1634 1636 1635 1637 1639 1638 1640
1642 1641 1643 1645 1644 1646 1648 1647 1649
- 1652 1651 1653 1655 1654 1656 1658 1657 1659
- 1661 1660 1662 1664 1663 1665 1667 1666 1668
- 1670 1669 1671 1673 1672 1674 1676 1675 1677
- 1679 1678 1680 1682 1681 1683 1685 1684 1686
- 1688 1687 1689 1691 1690 1692 1694 1693 1695
- 1697 1696 1698 1700 1699 1701 1703 1702 1704
- 1706 1705 1707 1709 1708 1710 1712 1711 1713
- 1715 1714 1716 1718 1717 1719 1721 1720 1722
+ 1651 1650 1652 1654 1653 1655 1657 1656 1658
+ 1660 1659 1661 1663 1662 1664 1666 1665 1667
+ 1669 1668 1670 1672 1671 1673 1675 1674 1676
+ 1678 1677 1679 1681 1680 1682 1684 1683 1685
+ 1687 1686 1688 1690 1689 1691 1693 1692 1694
+ 1696 1695 1697 1699 1698 1700 1702 1701 1703
+ 1705 1704 1706 1708 1707 1709 1711 1710 1712
+ 1714 1713 1715 1717 1716 1718 1720 1719 1721
1724 1723 1725 1727 1726 1728 1730 1729 1731
1733 1732 1734 1736 1735 1737 1739 1738 1740
1742 1741 1743 1745 1744 1746 1748 1747 1749
@@ -2844,15 +2844,15 @@ PSF
1859 1858 1860 1862 1861 1863 1865 1864 1866
1868 1867 1869 1871 1870 1872 1874 1873 1875
1877 1876 1878 1880 1879 1881 1883 1882 1884
- 1886 1885 1887 1889 1888 1890 1892 1891 1893
- 1895 1894 1896 1898 1897 1899 1901 1900 1902
- 1904 1903 1905 1907 1906 1908 1910 1909 1911
- 1914 1913 1915 1917 1916 1918 1920 1919 1921
- 1923 1922 1924 1926 1925 1927 1929 1928 1930
- 1932 1931 1933 1935 1934 1936 1938 1937 1939
- 1941 1940 1942 1945 1944 1946 1948 1947 1949
- 1951 1950 1952 1954 1953 1955 1958 1957 1959
- 1961 1960 1962 1964 1963 1965 1967 1966 1968
+ 1886 1885 1887 1890 1889 1891 1893 1892 1894
+ 1897 1896 1898 1900 1899 1901 1903 1902 1904
+ 1906 1905 1907 1909 1908 1910 1912 1911 1913
+ 1915 1914 1916 1918 1917 1919 1921 1920 1922
+ 1924 1923 1925 1927 1926 1928 1930 1929 1931
+ 1933 1932 1934 1936 1935 1937 1939 1938 1940
+ 1942 1941 1943 1945 1944 1946 1948 1947 1949
+ 1951 1950 1952 1954 1953 1955 1957 1956 1958
+ 1960 1959 1961 1964 1963 1965 1967 1966 1968
1497 !NPHI: dihedrals
1 4 5 8 1 4 5 6
diff --git a/tools/ch2lmp/example/convert.sh b/tools/ch2lmp/example/convert.sh
new file mode 100755
index 0000000000..ccb4707999
--- /dev/null
+++ b/tools/ch2lmp/example/convert.sh
@@ -0,0 +1,3 @@
+#!/bin/sh
+rm -f 1ac7.restart* 1ac7.dump
+../charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7
--
GitLab