# HG changeset patch
# User bgruening
# Date 1586027295 14400
# Node ID 475cde20999267553257c1486a12d1d38e258f5b
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
diff -r 000000000000 -r 475cde209992 rbdock.py
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/rbdock.py Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,28 @@
+import subprocess
+import argparse
+
+def main():
+ parser = argparse.ArgumentParser(description='Simple wrapper for rbdock')
+ parser.add_argument('-n', '--num', type=int, help='Number of docking poses to generate')
+ parser.add_argument('-s', '--seed', type=int, help='Random seed')
+ args = parser.parse_args()
+
+ cmd = ['rbdock', '-i', 'ligands.sdf', '-r', 'receptor.prm', '-p', 'dock.prm', '-n', str(args.num), '-o', 'rdock_output']
+ if args.seed != None:
+ cmd += ['-s', str(args.seed)]
+
+ ps = subprocess.Popen(cmd, stdout=subprocess.PIPE)
+
+ error_counter = 0
+ for stdout_line in iter(ps.stdout.readline, ''):
+ if 'RBT_DOCKING_ERROR' in str(stdout_line):
+ error_counter += 1
+ if error_counter == 10:
+ print(ps.stdout)
+ exit(23)
+ if ps.poll() != None:
+ print(ps.stdout)
+ exit(int(ps.poll()))
+
+if __name__ == "__main__":
+ main()
diff -r 000000000000 -r 475cde209992 rdock_macros.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/rdock_macros.xml Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,12 @@
+
+
+
+ 10.1371/journal.pcbi.1003571
+
+
+
+
+ rxdock
+
+
+
diff -r 000000000000 -r 475cde209992 sort_filter.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/sort_filter.xml Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,84 @@
+
+ using the sdsort provided with rxDock
+
+ rdock_macros.xml
+
+
+ '$output'
+
+ ]]>
+
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diff -r 000000000000 -r 475cde209992 test-data/broken_ligand.sdf
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/broken_ligand.sdf Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,159 @@
+Cc1ccsc1C1(O)CCOC1
+ OpenBabel03262013053D
+
+ 18 19 0 0 1 0 0 0 0 0999 V2000
+ 2.6244 -0.3204 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1487 -0.0653 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5577 1.2199 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7851 1.2166 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4005 -0.3714 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1829 -0.9540 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7593 -3.2703 1.1063 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 0.3797 -2.5572 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7298 -2.3113 -0.2964 C 0 0 0 0 0 2 0 0 0 0 0 0
+ 0.3797 -2.5572 0.0072 C 0 0 0 0 0 2 0 0 0 0 0 0
+ 0.3797 -2.5572 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3797 -2.5572 0.0072 C 0 0 0 0 0 2 0 0 0 0 0 0
+ 3.1460 0.6144 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8955 -0.8785 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8896 -0.8781 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1148 2.0915 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3714 2.0694 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6424 -1.9351 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 7 12 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+M END
+$$$$
+1S3V
+ OpenBabel07031809403D
+
+ 54 56 0 0 1 0 0 0 0 0999 V2000
+ -0.0237 32.0851 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0257 32.5701 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5816 31.2781 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2645 30.7721 3.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1514 29.5300 3.5680 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.3824 28.4990 2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7845 29.0260 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3126 30.4241 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6244 28.9840 4.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2442 26.5599 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1391 25.6479 4.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8561 24.2849 4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0120 23.8848 3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6611 23.8468 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5581 22.0928 3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7132 24.7349 5.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4583 25.1339 6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0123 26.0899 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4676 30.8241 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8412 32.3751 -0.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2388 32.9722 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2847 33.4632 3.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6273 27.9210 4.8320 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8230 23.4168 3.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7376 22.7384 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1871 25.7386 5.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2964 26.7805 5.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2433 33.2980 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0822 31.6679 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8759 34.3850 3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+$$$$
diff -r 000000000000 -r 475cde209992 test-data/ligand.mol
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand.mol Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,115 @@
+1S3V
+ OpenBabel07031809403D
+
+ 54 56 0 0 1 0 0 0 0 0999 V2000
+ -0.0237 32.0851 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0257 32.5701 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5816 31.2781 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3824 28.4990 2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7845 29.0260 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3126 30.4241 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6244 28.9840 4.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2442 26.5599 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1391 25.6479 4.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8561 24.2849 4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0123 26.0899 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 14 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
diff -r 000000000000 -r 475cde209992 test-data/ligand.sdf
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand.sdf Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,116 @@
+1S3V
+ OpenBabel07031809403D
+
+ 54 56 0 0 1 0 0 0 0 0999 V2000
+ -0.0237 32.0851 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0257 32.5701 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5816 31.2781 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2645 30.7721 3.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3824 28.4990 2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7845 29.0260 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3126 30.4241 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8561 24.2849 4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6611 23.8468 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5581 22.0928 3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7132 24.7349 5.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0123 26.0899 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+$$$$
diff -r 000000000000 -r 475cde209992 test-data/ligands_names.sdf
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligands_names.sdf Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,170 @@
+1-pyrimethamine
+ Cerius2 12180216023D 1 1.00000
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+ Structure written by MMmdl.
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+>
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+$$$$
diff -r 000000000000 -r 475cde209992 test-data/ligands_nonames.sdf
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligands_nonames.sdf Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,170 @@
+
+ Cerius2 12180216023D 1 1.00000
+ Structure written by MMmdl.
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+
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+>
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+$$$$
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+ Cerius2 12180216023D 1 1.00000
+ Structure written by MMmdl.
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+M END
+>
+1-3062
+
+>
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+
+>
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+$$$$
diff -r 000000000000 -r 475cde209992 test-data/poses-ascending.sdf
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses-ascending.sdf Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,130 @@
+COCC(C)C(CCl)c1cccc(Br)c1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 10.1119 -3.9277 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+>
+COCC(C)C(CCl)c1cccc(Br)c1
+
+>
+0.000052
+
+$$$$
+COCC(C)C(CO)c1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
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+ 14 15 1 0 0 0 0
+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.000113
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
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+M END
+>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>
+0.029289
+
+$$$$
diff -r 000000000000 -r 475cde209992 test-data/poses-descending.sdf
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses-descending.sdf Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,130 @@
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
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+M END
+>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>
+0.900000
+
+$$$$
+COCC(C)C(CCl)c1cccc(Br)c1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+$$$$
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+M END
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+>
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+
+$$$$
diff -r 000000000000 -r 475cde209992 test-data/poses.sdf
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses.sdf Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,2730 @@
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.023923
+
+$$$$
+COCC(C)C(CO)c1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ 14 15 1 0 0 0 0
+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.044594
+
+$$$$
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+ OpenBabel03162018053D
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+ 14 15 1 0 0 0 0
+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.045968
+
+$$$$
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+ OpenBabel03162018053D
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.056218
+
+$$$$
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+ OpenBabel03162018053D
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.032488
+
+$$$$
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+ OpenBabel03162018053D
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.149466
+
+$$$$
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+ OpenBabel03162018053D
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.070286
+
+$$$$
+COCC(C)C(CO)c1ccc(Br)cc1
+ OpenBabel03162018053D
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.173348
+
+$$$$
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+ OpenBabel03162018053D
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.044610
+
+$$$$
+COCC(C)C(CO)c1ccc(Br)cc1
+ OpenBabel03162018053D
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.015366
+
+$$$$
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+ OpenBabel03162018053D
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.015527
+
+$$$$
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
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+
+$$$$
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+ OpenBabel03162018053D
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
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+
+$$$$
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
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+
+$$$$
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+ OpenBabel03162018053D
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
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+
+$$$$
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
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+
+$$$$
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.000997
+
+$$$$
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.007197
+
+$$$$
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+ OpenBabel03162018053D
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.000716
+
+$$$$
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+ 14 15 1 0 0 0 0
+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.000659
+
+$$$$
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.029007
+
+$$$$
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+M END
+>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>
+0.000721
+
+$$$$
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+>
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+$$$$
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+$$$$
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+M END
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+>
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+$$$$
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+>
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+$$$$
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+M END
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+>
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+$$$$
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+M END
+>
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+
+>
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+$$$$
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+M END
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+>
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+$$$$
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+>
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+>
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+$$$$
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+M END
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+>
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+$$$$
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+
+>
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+$$$$
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+>
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+>
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+$$$$
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+ 5.7299 -1.7494 18.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9303 -0.7793 17.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9862 0.5682 18.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2432 1.8756 16.8382 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8503 0.9565 19.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6510 -0.0152 20.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 6 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 16 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>
+0.135342
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 10.7144 -0.4313 23.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7472 -0.2340 24.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7985 -1.2621 25.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8932 -0.8958 26.8256 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.5202 0.2346 27.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6086 -0.5170 26.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8164 -1.6282 25.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9442 -1.8190 24.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4617 -0.6347 23.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3534 -0.6572 22.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0474 -1.7749 21.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9530 -1.6583 20.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1687 -0.4235 19.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0268 -0.2673 17.7222 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4837 0.6942 20.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5773 0.5730 21.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 6 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 16 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>
+0.040289
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 5.2123 -1.3711 26.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1028 -2.4573 26.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7408 -2.7965 25.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6728 -3.9541 24.7584 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.2325 -4.4502 24.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1953 -3.4808 23.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6220 -3.4815 23.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0910 -2.9164 22.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6343 -1.5662 22.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7791 -0.9382 20.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5971 -1.5237 19.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7640 -0.7612 18.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1158 0.5837 18.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3267 1.6129 16.9265 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3086 1.1734 19.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1415 0.4084 20.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 6 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 16 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>
+0.044808
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 6.1446 -0.2272 18.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6383 0.9743 19.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2507 0.8699 19.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7381 2.2062 19.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.2084 2.2430 19.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2463 2.3484 21.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6486 2.6123 21.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1360 2.5730 22.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0992 1.2147 23.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7926 0.9077 24.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7264 1.6003 25.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 1.1706 26.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3030 0.0510 26.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3105 -0.5338 27.9872 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3826 -0.6400 25.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6274 -0.2072 24.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 1 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 16 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>
+0.034118
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 6.3878 -2.0579 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 -0.9526 24.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0093 0.2619 25.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2475 0.8675 25.8920 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9673 2.3091 26.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5838 0.0389 27.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8987 0.2732 27.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9268 -0.4347 26.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8995 0.1751 25.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7371 -0.3376 24.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6417 -1.6051 23.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5606 -2.0035 22.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5736 -1.1323 22.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8037 -1.6688 21.1235 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6822 0.1297 23.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7632 0.5228 24.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 1 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 16 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>
+0.090078
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ -3.9406 -3.6524 26.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0091 -3.2577 25.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6782 -3.1793 25.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7080 -2.7487 24.4377 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.0018 -1.3118 24.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6316 -2.8817 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0553 -4.2385 25.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3836 -4.2980 25.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7118 -5.6728 26.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8212 -5.9445 26.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9743 -5.1619 26.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0387 -5.5484 27.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9457 -6.7188 28.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3792 -7.2299 29.5403 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8038 -7.5103 28.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7442 -7.1209 27.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 1 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 16 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>
+0.029289
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 4.0704 -5.8101 28.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5900 -5.1885 27.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6196 -5.1190 26.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2396 -4.4783 25.2530 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.1970 -4.3710 24.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7499 -3.1862 25.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8884 -2.7867 24.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4394 -2.1350 23.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6081 -1.7900 22.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4277 -1.0647 21.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6396 0.3072 21.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4298 0.9278 20.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0054 0.1729 19.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7366 1.0120 17.5245 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7824 -1.1938 19.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9926 -1.8088 20.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 6 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 16 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>
+0.052545
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 6 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 16 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>
+0.239591
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 1 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 16 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>
+0.900000
+
+$$$$
diff -r 000000000000 -r 475cde209992 test-data/receptor.as
Binary file test-data/receptor.as has changed
diff -r 000000000000 -r 475cde209992 test-data/receptor.mol2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/receptor.mol2 Sat Apr 04 15:08:15 2020 -0400
@@ -0,0 +1,6069 @@
+@MOLECULE
+receptor.pdb
+ 3013 3048 0 0 0
+SMALL
+GASTEIGER
+
+@ATOM
+ 1 N 16.0520 41.0190 15.4650 N.4 1 VAL1 0.2275
+ 2 CA 15.2450 42.0270 14.7460 C.3 1 VAL1 0.0555
+ 3 C 14.1180 41.2820 14.0050 C.2 1 VAL1 0.2618
+ 4 O 13.2440 40.5890 14.5350 O.2 1 VAL1 -0.2696
+ 5 CB 16.0900 42.8220 13.7240 C.3 1 VAL1 0.0050
+ 6 CG1 15.3310 44.0210 13.1490 C.3 1 VAL1 -0.0571
+ 7 CG2 17.4520 43.2500 14.2510 C.3 1 VAL1 -0.0571
+ 8 H1 16.8010 41.4790 15.9620 H 1 VAL1 0.2002
+ 9 H2 15.4660 40.5250 16.1230 H 1 VAL1 0.2002
+ 10 H3 16.4410 40.3630 14.8020 H 1 VAL1 0.2002
+ 11 HA 14.8280 42.7360 15.4610 H 1 VAL1 0.0951
+ 12 HB 16.4690 42.1440 12.9590 H 1 VAL1 0.0355
+ 13 HG11 15.9670 44.5470 12.4370 H 1 VAL1 0.0234
+ 14 HG12 14.4300 43.6730 12.6430 H 1 VAL1 0.0234
+ 15 HG13 15.0550 44.6980 13.9570 H 1 VAL1 0.0234
+ 16 HG21 17.9850 43.8020 13.4770 H 1 VAL1 0.0234
+ 17 HG22 17.3200 43.8870 15.1250 H 1 VAL1 0.0234
+ 18 HG23 18.0280 42.3680 14.5290 H 1 VAL1 0.0234
+ 19 N 14.2650 41.4590 12.7080 N.am 2 GLY2 -0.3021
+ 20 CA 13.3910 40.8770 11.6990 C.3 2 GLY2 0.0883
+ 21 C 12.8860 42.0140 10.8100 C.2 2 GLY2 0.2308
+ 22 O 13.3350 43.1700 10.8420 O.2 2 GLY2 -0.2741
+ 23 H 15.0220 42.0290 12.3590 H 2 GLY2 0.1494
+ 24 HA2 13.9510 40.1530 11.1070 H 2 GLY2 0.0558
+ 25 HA3 12.5540 40.3770 12.1870 H 2 GLY2 0.0558
+ 26 N 11.9410 41.5950 10.0180 N.am 3 SER3 -0.3008
+ 27 CA 11.2600 42.4710 9.0470 C.3 3 SER3 0.1226
+ 28 C 9.7770 42.0580 9.1450 C.2 3 SER3 0.2362
+ 29 O 9.5540 40.9440 9.6580 O.2 3 SER3 -0.2737
+ 30 CB 11.8720 42.2070 7.6870 C.3 3 SER3 0.0711
+ 31 OG 12.1980 40.8290 7.5230 O.3 3 SER3 -0.3927
+ 32 H 11.6440 40.6300 10.0520 H 3 SER3 0.1496
+ 33 HA 11.4250 43.5130 9.3190 H 3 SER3 0.0618
+ 34 HB2 11.1640 42.4900 6.9080 H 3 SER3 0.0580
+ 35 HB3 12.7840 42.7940 7.5780 H 3 SER3 0.0580
+ 36 HG 12.5830 40.6920 6.6540 H 3 SER3 0.2095
+ 37 N 8.9500 42.9530 8.6670 N.am 4 LEU4 -0.3024
+ 38 CA 7.5000 42.7870 8.6020 C.3 4 LEU4 0.0997
+ 39 C 7.0610 42.3920 7.1710 C.2 4 LEU4 0.2340
+ 40 O 7.2180 43.2070 6.2410 O.2 4 LEU4 -0.2738
+ 41 CB 6.8560 44.1050 8.9850 C.3 4 LEU4 -0.0236
+ 42 CG 5.4220 44.0040 9.4470 C.3 4 LEU4 -0.0446
+ 43 CD1 5.2730 42.9590 10.5730 C.3 4 LEU4 -0.0626
+ 44 CD2 5.0360 45.3300 10.1100 C.3 4 LEU4 -0.0626
+ 45 H 9.3050 43.8290 8.3110 H 4 LEU4 0.1495
+ 46 HA 7.1920 42.0030 9.2940 H 4 LEU4 0.0594
+ 47 HB2 7.4160 44.5590 9.8020 H 4 LEU4 0.0290
+ 48 HB3 6.8600 44.7750 8.1260 H 4 LEU4 0.0290
+ 49 HG 4.8070 43.6030 8.6410 H 4 LEU4 0.0296
+ 50 HD11 4.2300 42.9080 10.8860 H 4 LEU4 0.0232
+ 51 HD12 5.5910 41.9820 10.2070 H 4 LEU4 0.0232
+ 52 HD13 5.8930 43.2480 11.4220 H 4 LEU4 0.0232
+ 53 HD21 4.0020 45.2790 10.4520 H 4 LEU4 0.0232
+ 54 HD22 5.6910 45.5150 10.9620 H 4 LEU4 0.0232
+ 55 HD23 5.1400 46.1410 9.3890 H 4 LEU4 0.0232
+ 56 N 6.4950 41.1850 7.1120 N.am 5 ASN5 -0.3020
+ 57 CA 6.1250 40.6700 5.7780 C.3 5 ASN5 0.1076
+ 58 C 4.6750 40.1940 5.7500 C.2 5 ASN5 0.2344
+ 59 O 4.2590 39.6530 6.8030 O.2 5 ASN5 -0.2737
+ 60 CB 7.0560 39.4910 5.4700 C.3 5 ASN5 0.0506
+ 61 CG 8.5410 39.7470 5.5840 C.2 5 ASN5 0.2127
+ 62 OD1 9.0050 40.4410 4.6590 O.2 5 ASN5 -0.2760
+ 63 ND2 9.1860 39.2610 6.6380 N.am 5 ASN5 -0.3293
+ 64 H 6.3350 40.6600 7.9600 H 5 ASN5 0.1495
+ 65 HA 6.2400 41.4620 5.0380 H 5 ASN5 0.0599
+ 66 HB2 6.8450 38.6720 6.1570 H 5 ASN5 0.0381
+ 67 HB3 6.8930 39.1570 4.4460 H 5 ASN5 0.0381
+ 68 HD22 10.1790 39.4170 6.7390 H 5 ASN5 0.1449
+ 69 HD21 8.6840 38.7350 7.3390 H 5 ASN5 0.1449
+ 70 N 4.0250 40.3960 4.6420 N.am 6 CYS6 -0.3017
+ 71 CA 2.6590 39.9210 4.4400 C.3 6 CYS6 0.1081
+ 72 C 2.7980 38.8070 3.3500 C.2 6 CYS6 0.2348
+ 73 O 3.5060 39.0540 2.3790 O.2 6 CYS6 -0.2737
+ 74 CB 1.6490 40.9080 3.9260 C.3 6 CYS6 0.0177
+ 75 SG 1.0660 42.1100 5.1800 S.3 6 CYS6 -0.1759
+ 76 H 4.4640 40.8970 3.8830 H 6 CYS6 0.1495
+ 77 HA 2.2810 39.4940 5.3690 H 6 CYS6 0.0603
+ 78 HB2 2.0860 41.4840 3.1100 H 6 CYS6 0.0397
+ 79 HB3 0.7710 40.3740 3.5630 H 6 CYS6 0.0397
+ 80 HG 0.1760 42.9380 4.6250 H 6 CYS6 0.1017
+ 81 N 2.0620 37.7150 3.5390 N.am 7 ILE7 -0.3022
+ 82 CA 2.1030 36.6940 2.4630 C.3 7 ILE7 0.1020
+ 83 C 0.6370 36.4020 2.1680 C.2 7 ILE7 0.2342
+ 84 O -0.1770 36.1300 3.0680 O.2 7 ILE7 -0.2738
+ 85 CB 3.0110 35.4750 2.8000 C.3 7 ILE7 -0.0171
+ 86 CG1 3.1260 34.5150 1.5780 C.3 7 ILE7 -0.0512
+ 87 CG2 2.4860 34.8160 4.1280 C.3 7 ILE7 -0.0603
+ 88 CD1 4.2750 33.4600 1.7530 C.3 7 ILE7 -0.0650
+ 89 H 1.5140 37.6150 4.3820 H 7 ILE7 0.1495
+ 90 HA 2.7440 37.0440 1.6540 H 7 ILE7 0.0597
+ 91 HB 3.9640 35.8290 3.1940 H 7 ILE7 0.0321
+ 92 HG12 2.1880 33.9740 1.4510 H 7 ILE7 0.0266
+ 93 HG13 3.3350 35.0940 0.6790 H 7 ILE7 0.0266
+ 94 HG21 3.1100 33.9590 4.3810 H 7 ILE7 0.0233
+ 95 HG22 2.5270 35.5450 4.9370 H 7 ILE7 0.0233
+ 96 HG23 1.4570 34.4860 3.9880 H 7 ILE7 0.0233
+ 97 HD11 4.3140 32.8150 0.8750 H 7 ILE7 0.0230
+ 98 HD12 5.2280 33.9760 1.8670 H 7 ILE7 0.0230
+ 99 HD13 4.0820 32.8550 2.6390 H 7 ILE7 0.0230
+ 100 N 0.3040 36.3240 0.8580 N.am 8 VAL8 -0.3022
+ 101 CA -1.0920 36.0270 0.4580 C.3 8 VAL8 0.1017
+ 102 C -1.1750 35.3220 -0.9030 C.2 8 VAL8 0.2342
+ 103 O -0.2560 35.5460 -1.6990 O.2 8 VAL8 -0.2738
+ 104 CB -1.8940 37.3520 0.4260 C.3 8 VAL8 -0.0197
+ 105 CG1 -1.3370 38.3830 -0.5660 C.3 8 VAL8 -0.0605
+ 106 CG2 -3.4190 37.0450 0.3330 C.3 8 VAL8 -0.0605
+ 107 H 1.0080 36.4680 0.1480 H 8 VAL8 0.1495
+ 108 HA -1.5670 35.4130 1.2230 H 8 VAL8 0.0597
+ 109 HB -2.0710 37.6950 1.4450 H 8 VAL8 0.0318
+ 110 HG11 -1.9480 39.2850 -0.5350 H 8 VAL8 0.0233
+ 111 HG12 -0.3100 38.6300 -0.2960 H 8 VAL8 0.0233
+ 112 HG13 -1.3570 37.9660 -1.5730 H 8 VAL8 0.0233
+ 113 HG21 -3.9780 37.9810 0.3110 H 8 VAL8 0.0233
+ 114 HG22 -3.6220 36.4800 -0.5770 H 8 VAL8 0.0233
+ 115 HG23 -3.7260 36.4600 1.2000 H 8 VAL8 0.0233
+ 116 N -2.2040 34.5250 -1.1160 N.am 9 ALA9 -0.3027
+ 117 CA -2.4720 33.9370 -2.4640 C.3 9 ALA9 0.0966
+ 118 C -3.8430 34.5090 -2.8470 C.2 9 ALA9 0.2337
+ 119 O -4.7670 34.4470 -2.0160 O.2 9 ALA9 -0.2738
+ 120 CB -2.4500 32.4310 -2.4980 C.3 9 ALA9 -0.0381
+ 121 H -2.8330 34.2990 -0.3590 H 9 ALA9 0.1495
+ 122 HA -1.6640 34.2050 -3.1450 H 9 ALA9 0.0592
+ 123 HB1 -2.6540 32.0870 -3.5120 H 9 ALA9 0.0252
+ 124 HB2 -1.4690 32.0740 -2.1840 H 9 ALA9 0.0252
+ 125 HB3 -3.2110 32.0410 -1.8230 H 9 ALA9 0.0252
+ 126 N -3.9680 35.1150 -4.0400 N.am 10 VAL10 -0.3022
+ 127 CA -5.2050 35.7950 -4.4190 C.3 10 VAL10 0.1017
+ 128 C -5.6440 35.3950 -5.8360 C.2 10 VAL10 0.2343
+ 129 O -4.7420 35.3330 -6.6960 O.2 10 VAL10 -0.2738
+ 130 CB -5.1980 37.3410 -4.4450 C.3 10 VAL10 -0.0197
+ 131 CG1 -5.2810 38.0400 -3.1280 C.3 10 VAL10 -0.0605
+ 132 CG2 -4.0500 38.0000 -5.2310 C.3 10 VAL10 -0.0605
+ 133 H -3.1980 35.1060 -4.6940 H 10 VAL10 0.1495
+ 134 HA -5.9970 35.5270 -3.7190 H 10 VAL10 0.0597
+ 135 HB -5.9660 37.6970 -5.1320 H 10 VAL10 0.0318
+ 136 HG11 -5.2670 39.1180 -3.2870 H 10 VAL10 0.0233
+ 137 HG12 -6.2060 37.7590 -2.6250 H 10 VAL10 0.0233
+ 138 HG13 -4.4300 37.7530 -2.5100 H 10 VAL10 0.0233
+ 139 HG21 -4.1490 39.0840 -5.1790 H 10 VAL10 0.0233
+ 140 HG22 -3.0950 37.7020 -4.7990 H 10 VAL10 0.0233
+ 141 HG23 -4.0920 37.6810 -6.2730 H 10 VAL10 0.0233
+ 142 N -6.9490 35.2940 -5.9760 N.am 11 SER11 -0.3006
+ 143 CA -7.5190 35.0230 -7.3080 C.3 11 SER11 0.1226
+ 144 C -7.5200 36.3890 -8.0470 C.2 11 SER11 0.2362
+ 145 O -7.2370 37.4970 -7.5380 O.2 11 SER11 -0.2737
+ 146 CB -8.9110 34.3880 -7.1730 C.3 11 SER11 0.0711
+ 147 OG -9.7030 35.4180 -6.6270 O.3 11 SER11 -0.3927
+ 148 H -7.5530 35.4020 -5.1740 H 11 SER11 0.1496
+ 149 HA -6.9350 34.2470 -7.8020 H 11 SER11 0.0618
+ 150 HB2 -9.2650 34.0750 -8.1550 H 11 SER11 0.0580
+ 151 HB3 -8.8530 33.5210 -6.5150 H 11 SER11 0.0580
+ 152 HG -10.6020 35.1020 -6.5080 H 11 SER11 0.2095
+ 153 N -7.8410 36.3160 -9.3280 N.am 12 GLN12 -0.3024
+ 154 CA -7.9180 37.5160 -10.1900 C.3 12 GLN12 0.0999
+ 155 C -8.9150 38.5200 -9.6940 C.2 12 GLN12 0.2340
+ 156 O -8.6630 39.7110 -9.8530 O.2 12 GLN12 -0.2738
+ 157 CB -8.4160 37.1770 -11.6330 C.3 12 GLN12 -0.0177
+ 158 CG -7.2990 36.5920 -12.4320 C.3 12 GLN12 0.0259
+ 159 CD -7.5910 36.4870 -13.9250 C.2 12 GLN12 0.2106
+ 160 OE1 -6.5480 36.3350 -14.5780 O.2 12 GLN12 -0.2760
+ 161 NE2 -8.8500 36.5760 -14.3580 N.am 12 GLN12 -0.3293
+ 162 H -8.0430 35.4200 -9.7480 H 12 GLN12 0.1495
+ 163 HA -6.9590 38.0340 -10.1780 H 12 GLN12 0.0595
+ 164 HB2 -9.2320 36.4570 -11.5760 H 12 GLN12 0.0292
+ 165 HB3 -8.7680 38.0870 -12.1200 H 12 GLN12 0.0292
+ 166 HG2 -6.4090 37.2120 -12.3220 H 12 GLN12 0.0359
+ 167 HG3 -7.0850 35.5840 -12.0750 H 12 GLN12 0.0359
+ 168 HE22 -9.0500 36.5070 -15.3460 H 12 GLN12 0.1449
+ 169 HE21 -9.6030 36.7120 -13.6980 H 12 GLN12 0.1449
+ 170 N -9.9870 37.9780 -9.1100 N.am 13 ASN13 -0.3020
+ 171 CA -11.0610 38.8040 -8.5040 C.3 13 ASN13 0.1076
+ 172 C -10.7420 39.1450 -7.0510 C.2 13 ASN13 0.2344
+ 173 O -11.6490 39.5160 -6.3190 O.2 13 ASN13 -0.2737
+ 174 CB -12.4740 38.2140 -8.6710 C.3 13 ASN13 0.0506
+ 175 CG -12.6440 36.8220 -8.1070 C.2 13 ASN13 0.2127
+ 176 OD1 -11.7210 35.9630 -8.2680 O.2 13 ASN13 -0.2760
+ 177 ND2 -13.7230 36.4640 -7.3740 N.am 13 ASN13 -0.3293
+ 178 H -10.0870 36.9740 -9.0700 H 13 ASN13 0.1495
+ 179 HA -11.2660 39.6610 -9.1450 H 13 ASN13 0.0599
+ 180 HB2 -13.1970 38.8520 -8.1620 H 13 ASN13 0.0381
+ 181 HB3 -12.7220 38.1580 -9.7310 H 13 ASN13 0.0381
+ 182 HD22 -13.8000 35.5230 -7.0150 H 13 ASN13 0.1449
+ 183 HD21 -14.4520 37.1370 -7.1860 H 13 ASN13 0.1449
+ 184 N -9.5000 39.0480 -6.6200 N.am 14 MET14 -0.3024
+ 185 CA -8.8780 39.3730 -5.3540 C.3 14 MET14 0.1001
+ 186 C -9.4150 38.5270 -4.1770 C.2 14 MET14 0.2338
+ 187 O -9.3500 39.0110 -3.0400 O.2 14 MET14 -0.2738
+ 188 CB -9.0280 40.8470 -4.9100 C.3 14 MET14 -0.0169
+ 189 CG -8.5850 41.8950 -5.9250 C.3 14 MET14 -0.0044
+ 190 SD -6.7660 41.7330 -6.0760 S.3 14 MET14 -0.1641
+ 191 CE -6.2730 42.6900 -4.6090 C.3 14 MET14 -0.0181
+ 192 H -8.7810 38.6860 -7.2300 H 14 MET14 0.1495
+ 193 HA -7.8010 39.2260 -5.4300 H 14 MET14 0.0595
+ 194 HB2 -10.0750 41.0570 -4.6940 H 14 MET14 0.0296
+ 195 HB3 -8.4310 41.0200 -4.0150 H 14 MET14 0.0296
+ 196 HG2 -9.0740 41.7060 -6.8810 H 14 MET14 0.0377
+ 197 HG3 -8.8600 42.8870 -5.5670 H 14 MET14 0.0377
+ 198 HE1 -5.1860 42.7040 -4.5320 H 14 MET14 0.0340
+ 199 HE2 -6.6440 43.7110 -4.6990 H 14 MET14 0.0340
+ 200 HE3 -6.6940 42.2290 -3.7150 H 14 MET14 0.0340
+ 201 N -9.9000 37.3560 -4.4100 N.am 15 GLY15 -0.3052
+ 202 CA -10.4650 36.4260 -3.4050 C.3 15 GLY15 0.0882
+ 203 C -9.3530 35.6360 -2.6760 C.2 15 GLY15 0.2308
+ 204 O -8.3990 35.2800 -3.3430 O.2 15 GLY15 -0.2741
+ 205 H -9.9180 36.9950 -5.3530 H 15 GLY15 0.1492
+ 206 HA2 -11.0290 36.9910 -2.6630 H 15 GLY15 0.0558
+ 207 HA3 -11.1260 35.7140 -3.8990 H 15 GLY15 0.0558
+ 208 N -9.5540 35.4600 -1.3790 N.am 16 ILE16 -0.3025
+ 209 CA -8.5410 34.6510 -0.6330 C.3 16 ILE16 0.1019
+ 210 C -9.2760 33.5460 0.1460 C.2 16 ILE16 0.2340
+ 211 O -8.5740 32.6750 0.7220 O.2 16 ILE16 -0.2738
+ 212 CB -7.7490 35.6140 0.2970 C.3 16 ILE16 -0.0171
+ 213 CG1 -8.6380 36.2580 1.4160 C.3 16 ILE16 -0.0512
+ 214 CG2 -6.9600 36.7200 -0.4470 C.3 16 ILE16 -0.0603
+ 215 CD1 -7.9090 37.1470 2.4610 C.3 16 ILE16 -0.0650
+ 216 H -10.3650 35.8650 -0.9340 H 16 ILE16 0.1495
+ 217 HA -7.8160 34.2390 -1.3350 H 16 ILE16 0.0597
+ 218 HB -6.8750 35.0980 0.6960 H 16 ILE16 0.0321
+ 219 HG12 -9.3920 36.8980 0.9580 H 16 ILE16 0.0266
+ 220 HG13 -9.1290 35.4710 1.9890 H 16 ILE16 0.0266
+ 221 HG21 -6.4380 37.3450 0.2780 H 16 ILE16 0.0233
+ 222 HG22 -6.2350 36.2600 -1.1190 H 16 ILE16 0.0233
+ 223 HG23 -7.6510 37.3340 -1.0240 H 16 ILE16 0.0233
+ 224 HD11 -8.6330 37.5320 3.1790 H 16 ILE16 0.0230
+ 225 HD12 -7.1590 36.5530 2.9840 H 16 ILE16 0.0230
+ 226 HD13 -7.4230 37.9800 1.9540 H 16 ILE16 0.0230
+ 227 N -10.5920 33.5280 0.2070 N.am 17 GLY17 -0.3052
+ 228 CA -11.2420 32.4400 1.0020 C.3 17 GLY17 0.0882
+ 229 C -12.7130 32.3180 0.5190 C.2 17 GLY17 0.2308
+ 230 O -13.2850 33.2150 -0.1070 O.2 17 GLY17 -0.2741
+ 231 H -11.1300 34.2350 -0.2740 H 17 GLY17 0.1492
+ 232 HA2 -10.7100 31.5030 0.8390 H 17 GLY17 0.0558
+ 233 HA3 -11.2110 32.6950 2.0610 H 17 GLY17 0.0558
+ 234 N -13.2520 31.1730 0.8650 N.am 18 LYS18 -0.3027
+ 235 CA -14.6680 30.8450 0.5820 C.3 18 LYS18 0.0994
+ 236 C -15.1440 29.8300 1.5960 C.2 18 LYS18 0.2340
+ 237 O -14.6090 28.7260 1.5430 O.2 18 LYS18 -0.2738
+ 238 CB -14.6840 30.3360 -0.8650 C.3 18 LYS18 -0.0258
+ 239 CG -16.1060 29.8890 -1.3160 C.3 18 LYS18 -0.0461
+ 240 CD -17.1540 30.9590 -1.2560 C.3 18 LYS18 -0.0126
+ 241 CE -18.4760 30.3270 -1.7990 C.3 18 LYS18 -0.0354
+ 242 NZ -19.4700 31.4210 -1.8490 N.4 18 LYS18 0.2185
+ 243 H -12.6970 30.4770 1.3430 H 18 LYS18 0.1495
+ 244 HA -15.2650 31.7570 0.6080 H 18 LYS18 0.0594
+ 245 HB2 -14.3510 31.1300 -1.5340 H 18 LYS18 0.0288
+ 246 HB3 -14.0150 29.4800 -0.9570 H 18 LYS18 0.0288
+ 247 HG2 -16.0690 29.5460 -2.3500 H 18 LYS18 0.0268
+ 248 HG3 -16.4520 29.0770 -0.6770 H 18 LYS18 0.0268
+ 249 HD2 -17.2780 31.2890 -0.2250 H 18 LYS18 0.0317
+ 250 HD3 -16.8470 31.8040 -1.8730 H 18 LYS18 0.0317
+ 251 HE2 -18.3000 29.9130 -2.7920 H 18 LYS18 0.0813
+ 252 HE3 -18.8020 29.5330 -1.1270 H 18 LYS18 0.0813
+ 253 HZ1 -20.3480 31.0630 -2.1960 H 18 LYS18 0.1994
+ 254 HZ2 -19.6030 31.7980 -0.9220 H 18 LYS18 0.1994
+ 255 HZ3 -19.1380 32.1500 -2.4640 H 18 LYS18 0.1994
+ 256 N -16.1300 30.1500 2.3750 N.am 19 ASN19 -0.3020
+ 257 CA -16.6850 29.2550 3.4430 C.3 19 ASN19 0.1076
+ 258 C -15.6450 28.5330 4.3000 C.2 19 ASN19 0.2342
+ 259 O -15.8160 27.3460 4.5840 O.2 19 ASN19 -0.2738
+ 260 CB -17.6500 28.2570 2.8150 C.3 19 ASN19 0.0506
+ 261 CG -18.8790 28.9800 2.3080 C.2 19 ASN19 0.2127
+ 262 OD1 -19.4200 29.7750 3.0700 O.2 19 ASN19 -0.2760
+ 263 ND2 -19.3210 28.7390 1.0750 N.am 19 ASN19 -0.3293
+ 264 H -16.5740 31.0520 2.2820 H 19 ASN19 0.1495
+ 265 HA -17.3720 29.8210 4.0710 H 19 ASN19 0.0599
+ 266 HB2 -17.1600 27.7520 1.9820 H 19 ASN19 0.0381
+ 267 HB3 -17.9480 27.5200 3.5610 H 19 ASN19 0.0381
+ 268 HD22 -20.1410 29.2180 0.7300 H 19 ASN19 0.1449
+ 269 HD21 -18.8370 28.0770 0.4850 H 19 ASN19 0.1449
+ 270 N -14.5590 29.1230 4.7110 N.am 20 GLY20 -0.3052
+ 271 CA -13.6000 28.3720 5.5500 C.3 20 GLY20 0.0882
+ 272 C -12.5320 27.6300 4.7770 C.2 20 GLY20 0.2308
+ 273 O -11.6410 27.0250 5.4020 O.2 20 GLY20 -0.2741
+ 274 H -14.3790 30.0840 4.4560 H 20 GLY20 0.1492
+ 275 HA2 -13.0840 29.0610 6.2180 H 20 GLY20 0.0558
+ 276 HA3 -14.1370 27.6280 6.1390 H 20 GLY20 0.0558
+ 277 N -12.4740 27.7280 3.4430 N.am 21 ASP21 -0.3023
+ 278 CA -11.4140 27.0050 2.7100 C.3 21 ASP21 0.1052
+ 279 C -10.8650 27.9890 1.6800 C.2 21 ASP21 0.2343
+ 280 O -11.2860 29.1620 1.6840 O.2 21 ASP21 -0.2738
+ 281 CB -12.0650 25.7640 2.1330 C.3 21 ASP21 0.0230
+ 282 CG -11.0180 24.7210 1.7570 C.2 21 ASP21 0.0893
+ 283 OD1 -9.8020 24.8340 1.7070 O.co2 21 ASP21 -0.3089
+ 284 OD2 -11.4990 23.6010 1.5280 O.co2 21 ASP21 -0.8475
+ 285 H -13.1500 28.2920 2.9480 H 21 ASP21 0.1495
+ 286 HA -10.6650 26.6450 3.4150 H 21 ASP21 0.0598
+ 287 HB2 -12.7400 25.3310 2.8710 H 21 ASP21 0.0356
+ 288 HB3 -12.6280 26.0310 1.2390 H 21 ASP21 0.0356
+ 289 N -9.9870 27.5170 0.8400 N.am 22 LEU22 -0.3024
+ 290 CA -9.4490 28.3660 -0.2540 C.3 22 LEU22 0.0999
+ 291 C -10.5340 28.3040 -1.3640 C.2 22 LEU22 0.2365
+ 292 O -11.2130 27.2780 -1.5450 O.2 22 LEU22 -0.2735
+ 293 CB -8.1930 27.6950 -0.7820 C.3 22 LEU22 -0.0236
+ 294 CG -6.8180 27.9060 -0.1570 C.3 22 LEU22 -0.0446
+ 295 CD1 -6.8410 28.6780 1.1040 C.3 22 LEU22 -0.0626
+ 296 CD2 -6.1460 26.5480 -0.0890 C.3 22 LEU22 -0.0626
+ 297 H -9.6650 26.5640 0.9290 H 22 LEU22 0.1495
+ 298 HA -9.3870 29.4000 0.0850 H 22 LEU22 0.0595
+ 299 HB2 -8.3100 26.6120 -0.7310 H 22 LEU22 0.0290
+ 300 HB3 -8.0280 27.9940 -1.8170 H 22 LEU22 0.0290
+ 301 HG -6.1320 28.2950 -0.9100 H 22 LEU22 0.0296
+ 302 HD11 -5.8250 28.7840 1.4840 H 22 LEU22 0.0232
+ 303 HD12 -7.2640 29.6650 0.9190 H 22 LEU22 0.0232
+ 304 HD13 -7.4510 28.1540 1.8400 H 22 LEU22 0.0232
+ 305 HD21 -5.1560 26.6540 0.3540 H 22 LEU22 0.0232
+ 306 HD22 -6.7470 25.8750 0.5230 H 22 LEU22 0.0232
+ 307 HD23 -6.0520 26.1380 -1.0940 H 22 LEU22 0.0232
+ 308 N -10.5190 29.3510 -2.1890 N.am 23 PRO23 -0.2884
+ 309 CA -11.4800 29.4240 -3.3160 C.3 23 PRO23 0.1023
+ 310 C -11.1950 28.3770 -4.4110 C.2 23 PRO23 0.2342
+ 311 O -12.1190 27.9210 -5.1000 O.2 23 PRO23 -0.2738
+ 312 CB -11.3640 30.8630 -3.7950 C.3 23 PRO23 -0.0243
+ 313 CG -10.8400 31.6230 -2.5660 C.3 23 PRO23 -0.0350
+ 314 CD -9.7640 30.5980 -2.0570 C.3 23 PRO23 0.0156
+ 315 HA -12.4960 29.3150 -2.9360 H 23 PRO23 0.0597
+ 316 HB2 -10.6700 30.9120 -4.6340 H 23 PRO23 0.0288
+ 317 HB3 -12.3430 31.2210 -4.1120 H 23 PRO23 0.0288
+ 318 HG2 -10.4270 32.5820 -2.8800 H 23 PRO23 0.0281
+ 319 HG3 -11.6590 31.7920 -1.8660 H 23 PRO23 0.0281
+ 320 HD3 -9.4750 30.7400 -1.0160 H 23 PRO23 0.0465
+ 321 HD2 -8.8700 30.5490 -2.6780 H 23 PRO23 0.0465
+ 322 N -9.9500 28.0200 -4.5600 N.am 24 TRP24 -0.3021
+ 323 CA -9.4570 27.0970 -5.6100 C.3 24 TRP24 0.1036
+ 324 C -9.1710 25.7170 -5.0330 C.2 24 TRP24 0.2368
+ 325 O -9.0500 25.5330 -3.8060 O.2 24 TRP24 -0.2735
+ 326 CB -8.1690 27.7070 -6.1930 C.3 24 TRP24 0.0013
+ 327 CG -7.2300 28.3120 -5.1770 C.ar 24 TRP24 -0.0201
+ 328 CD1 -6.2200 27.6840 -4.5040 C.ar 24 TRP24 0.0060
+ 329 CD2 -7.2060 29.6990 -4.7500 C.ar 24 TRP24 0.0029
+ 330 NE1 -5.5570 28.5400 -3.6730 N.ar 24 TRP24 -0.3604
+ 331 CE2 -6.1760 29.7890 -3.7650 C.ar 24 TRP24 0.0467
+ 332 CE3 -7.9220 30.8530 -5.0670 C.ar 24 TRP24 -0.0523
+ 333 CZ2 -5.8330 30.9650 -3.1340 C.ar 24 TRP24 -0.0378
+ 334 CZ3 -7.6400 32.0480 -4.3830 C.ar 24 TRP24 -0.0611
+ 335 CH2 -6.5520 32.0960 -3.4530 C.ar 24 TRP24 -0.0598
+ 336 H -9.2430 28.3780 -3.9330 H 24 TRP24 0.1495
+ 337 HA -10.2060 27.0070 -6.3960 H 24 TRP24 0.0598
+ 338 HB2 -7.6050 26.9350 -6.7160 H 24 TRP24 0.0337
+ 339 HB3 -8.4270 28.5040 -6.8910 H 24 TRP24 0.0337
+ 340 HD1 -6.0340 26.6330 -4.6670 H 24 TRP24 0.0810
+ 341 HE1 -4.7680 28.2110 -3.1340 H 24 TRP24 0.1653
+ 342 HE3 -8.6840 30.8230 -5.8310 H 24 TRP24 0.0624
+ 343 HZ2 -5.0250 30.9780 -2.4170 H 24 TRP24 0.0638
+ 344 HZ3 -8.2430 32.9260 -4.5590 H 24 TRP24 0.0618
+ 345 HH2 -6.2990 33.0430 -2.9990 H 24 TRP24 0.0618
+ 346 N -8.9670 24.7430 -5.9120 N.am 25 PRO25 -0.2884
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+ 632 CA 15.2380 31.2250 9.2820 C.3 41 SER41 0.1226
+ 633 C 16.6880 30.6890 9.2460 C.2 41 SER41 0.2363
+ 634 O 16.8620 29.4280 9.3560 O.2 41 SER41 -0.2737
+ 635 CB 14.7230 31.2510 10.7120 C.3 41 SER41 0.0711
+ 636 OG 15.4710 32.1990 11.4430 O.3 41 SER41 -0.3927
+ 637 H 14.7760 29.3410 8.4260 H 41 SER41 0.1496
+ 638 HA 15.1720 32.2380 8.8840 H 41 SER41 0.0618
+ 639 HB2 13.6690 31.5290 10.7140 H 41 SER41 0.0580
+ 640 HB3 14.8390 30.2630 11.1580 H 41 SER41 0.0580
+ 641 HG 15.1560 32.2260 12.3490 H 41 SER41 0.2095
+ 642 N 17.6240 31.6060 9.0190 N.am 42 SER42 -0.3005
+ 643 CA 19.0330 31.0800 8.9640 C.3 42 SER42 0.1226
+ 644 C 19.8820 31.6600 10.0930 C.2 42 SER42 0.2362
+ 645 O 21.1260 31.6320 10.1410 O.2 42 SER42 -0.2737
+ 646 CB 19.6080 31.2420 7.5680 C.3 42 SER42 0.0711
+ 647 OG 20.1260 32.5540 7.4490 O.3 42 SER42 -0.3927
+ 648 H 17.3640 32.5740 8.8980 H 42 SER42 0.1496
+ 649 HA 19.0130 29.9930 8.8910 H 42 SER42 0.0618
+ 650 HB2 20.4030 30.5120 7.4150 H 42 SER42 0.0580
+ 651 HB3 18.8220 31.0830 6.8300 H 42 SER42 0.0580
+ 652 HG 20.4940 32.6750 6.5710 H 42 SER42 0.2095
+ 653 N 19.1640 32.2070 11.0580 N.am 43 VAL43 -0.3022
+ 654 CA 19.6690 32.8100 12.3020 C.3 43 VAL43 0.1017
+ 655 C 19.5030 31.6250 13.2590 C.2 43 VAL43 0.2342
+ 656 O 18.3990 31.0190 13.2830 O.2 43 VAL43 -0.2738
+ 657 CB 18.8830 34.0730 12.6490 C.3 43 VAL43 -0.0197
+ 658 CG1 19.4610 35.0520 13.6510 C.3 43 VAL43 -0.0605
+ 659 CG2 18.5830 34.8410 11.3600 C.3 43 VAL43 -0.0605
+ 660 H 18.1570 32.2400 10.9820 H 43 VAL43 0.1495
+ 661 HA 20.6840 33.1740 12.1440 H 43 VAL43 0.0597
+ 662 HB 17.8870 33.7980 12.9960 H 43 VAL43 0.0318
+ 663 HG11 18.7750 35.8890 13.7790 H 43 VAL43 0.0233
+ 664 HG12 19.6040 34.5510 14.6080 H 43 VAL43 0.0233
+ 665 HG13 20.4200 35.4210 13.2870 H 43 VAL43 0.0233
+ 666 HG21 18.0220 35.7450 11.5970 H 43 VAL43 0.0233
+ 667 HG22 19.5190 35.1130 10.8720 H 43 VAL43 0.0233
+ 668 HG23 17.9940 34.2130 10.6910 H 43 VAL43 0.0233
+ 669 N 20.6090 31.2950 13.9110 N.am 44 GLU44 -0.3025
+ 670 CA 20.4740 30.1580 14.8620 C.3 44 GLU44 0.0997
+ 671 C 19.7800 30.8860 16.0260 C.2 44 GLU44 0.2338
+ 672 O 19.9670 32.1180 16.1270 O.2 44 GLU44 -0.2738
+ 673 CB 21.7180 29.4550 15.3540 C.3 44 GLU44 -0.0209
+ 674 CG 21.5140 28.0170 15.8860 C.3 44 GLU44 -0.0111
+ 675 CD 20.3490 27.3030 15.2500 C.2 44 GLU44 0.0418
+ 676 OE1 19.7750 27.7440 14.2700 O.co2 44 GLU44 -0.5498
+ 677 OE2 20.0170 26.2520 15.8450 O.co2 44 GLU44 -0.5498
+ 678 H 21.4640 31.8060 13.7450 H 44 GLU44 0.1495
+ 679 HA 19.8680 29.3740 14.4080 H 44 GLU44 0.0595
+ 680 HB2 22.4390 29.3780 14.5400 H 44 GLU44 0.0291
+ 681 HB3 22.1570 30.0230 16.1740 H 44 GLU44 0.0291
+ 682 HG2 22.4080 27.4250 15.6880 H 44 GLU44 0.0325
+ 683 HG3 21.3310 28.0490 16.9600 H 44 GLU44 0.0325
+ 684 N 19.0270 30.1090 16.7490 N.am 45 GLY45 -0.3052
+ 685 CA 18.2850 30.5700 17.9080 C.3 45 GLY45 0.0882
+ 686 C 16.9250 31.2280 17.7300 C.2 45 GLY45 0.2308
+ 687 O 16.2210 31.3340 18.7690 O.2 45 GLY45 -0.2741
+ 688 H 18.9370 29.1310 16.5130 H 45 GLY45 0.1492
+ 689 HA2 18.0840 29.7280 18.5700 H 45 GLY45 0.0558
+ 690 HA3 18.8710 31.3190 18.4410 H 45 GLY45 0.0558
+ 691 N 16.6190 31.6700 16.5090 N.am 46 LYS46 -0.3027
+ 692 CA 15.2960 32.3240 16.3370 C.3 46 LYS46 0.0994
+ 693 C 14.3740 31.4740 15.4730 C.2 46 LYS46 0.2339
+ 694 O 14.6900 30.4590 14.8440 O.2 46 LYS46 -0.2738
+ 695 CB 15.4920 33.7270 15.8410 C.3 46 LYS46 -0.0258
+ 696 CG 16.2980 34.6700 16.7360 C.3 46 LYS46 -0.0461
+ 697 CD 16.7070 35.9320 16.0130 C.3 46 LYS46 -0.0126
+ 698 CE 17.3290 36.9640 16.9340 C.3 46 LYS46 -0.0354
+ 699 NZ 16.2080 37.6560 17.6550 N.4 46 LYS46 0.2185
+ 700 H 17.2760 31.5530 15.7500 H 46 LYS46 0.1495
+ 701 HA 14.8870 32.5810 17.3140 H 46 LYS46 0.0594
+ 702 HB2 16.0190 33.7050 14.8870 H 46 LYS46 0.0288
+ 703 HB3 14.5210 34.2050 15.7090 H 46 LYS46 0.0288
+ 704 HG2 15.6970 34.9550 17.6000 H 46 LYS46 0.0268
+ 705 HG3 17.2030 34.1660 17.0740 H 46 LYS46 0.0268
+ 706 HD2 17.4400 35.6890 15.2440 H 46 LYS46 0.0317
+ 707 HD3 15.8310 36.3860 15.5490 H 46 LYS46 0.0317
+ 708 HE2 17.9900 36.4670 17.6440 H 46 LYS46 0.0813
+ 709 HE3 17.9020 37.6790 16.3440 H 46 LYS46 0.0813
+ 710 HZ1 16.5880 38.3530 18.2800 H 46 LYS46 0.1994
+ 711 HZ2 15.6000 38.1020 16.9830 H 46 LYS46 0.1994
+ 712 HZ3 15.6810 36.9790 18.1880 H 46 LYS46 0.1994
+ 713 N 13.1150 31.8810 15.4990 N.am 47 GLN47 -0.3025
+ 714 CA 12.0320 31.2420 14.7110 C.3 47 GLN47 0.0999
+ 715 C 11.2750 32.4290 14.1560 C.2 47 GLN47 0.2340
+ 716 O 11.3950 33.5540 14.6590 O.2 47 GLN47 -0.2738
+ 717 CB 11.0970 30.3320 15.5070 C.3 47 GLN47 -0.0177
+ 718 CG 11.5280 28.9770 15.9290 C.3 47 GLN47 0.0259
+ 719 CD 10.5150 27.9950 16.4410 C.2 47 GLN47 0.2106
+ 720 OE1 9.3900 28.2900 16.7610 O.2 47 GLN47 -0.2760
+ 721 NE2 10.8070 26.6730 16.4760 N.am 47 GLN47 -0.3293
+ 722 H 12.8500 32.6660 16.0770 H 47 GLN47 0.1495
+ 723 HA 12.4690 30.6140 13.9350 H 47 GLN47 0.0595
+ 724 HB2 10.8300 30.8170 16.4460 H 47 GLN47 0.0292
+ 725 HB3 10.1940 30.1420 14.9270 H 47 GLN47 0.0292
+ 726 HG2 11.9910 28.4630 15.0860 H 47 GLN47 0.0359
+ 727 HG3 12.2480 29.0610 16.7430 H 47 GLN47 0.0359
+ 728 HE22 10.1240 26.0140 16.8210 H 47 GLN47 0.1449
+ 729 HE21 11.7080 26.3460 16.1570 H 47 GLN47 0.1449
+ 730 N 10.4940 32.2020 13.0750 N.am 48 ASN48 -0.3020
+ 731 CA 9.7260 33.3290 12.5750 C.3 48 ASN48 0.1076
+ 732 C 8.4390 33.3940 13.4140 C.2 48 ASN48 0.2344
+ 733 O 7.9910 32.3710 13.9230 O.2 48 ASN48 -0.2737
+ 734 CB 9.3770 33.0400 11.0780 C.3 48 ASN48 0.0506
+ 735 CG 10.6220 33.2730 10.2310 C.2 48 ASN48 0.2127
+ 736 OD1 11.5840 33.9600 10.6390 O.2 48 ASN48 -0.2760
+ 737 ND2 10.6590 32.6890 9.0360 N.am 48 ASN48 -0.3293
+ 738 H 10.4660 31.2830 12.6560 H 48 ASN48 0.1495
+ 739 HA 10.2950 34.2480 12.7160 H 48 ASN48 0.0599
+ 740 HB2 9.0480 32.0060 10.9740 H 48 ASN48 0.0381
+ 741 HB3 8.5800 33.7090 10.7550 H 48 ASN48 0.0381
+ 742 HD22 11.4630 32.8140 8.4380 H 48 ASN48 0.1449
+ 743 HD21 9.8830 32.1210 8.7270 H 48 ASN48 0.1449
+ 744 N 7.8200 34.5400 13.4380 N.am 49 LEU49 -0.3025
+ 745 CA 6.5250 34.6400 14.1330 C.3 49 LEU49 0.0996
+ 746 C 5.4450 34.7400 12.9930 C.2 49 LEU49 0.2340
+ 747 O 5.6600 35.5530 12.0740 O.2 49 LEU49 -0.2738
+ 748 CB 6.5850 35.8880 14.9970 C.3 49 LEU49 -0.0236
+ 749 CG 5.2470 36.4050 15.5290 C.3 49 LEU49 -0.0446
+ 750 CD1 4.7620 35.3580 16.5160 C.3 49 LEU49 -0.0626
+ 751 CD2 5.4450 37.7740 16.1930 C.3 49 LEU49 -0.0626
+ 752 H 8.2290 35.3440 12.9840 H 49 LEU49 0.1495
+ 753 HA 6.3750 33.7550 14.7520 H 49 LEU49 0.0594
+ 754 HB2 7.2030 35.6940 15.8740 H 49 LEU49 0.0290
+ 755 HB3 7.0170 36.7080 14.4230 H 49 LEU49 0.0290
+ 756 HG 4.5530 36.5410 14.6990 H 49 LEU49 0.0296
+ 757 HD11 3.8050 35.6690 16.9350 H 49 LEU49 0.0232
+ 758 HD12 4.6410 34.4030 16.0040 H 49 LEU49 0.0232
+ 759 HD13 5.4910 35.2490 17.3190 H 49 LEU49 0.0232
+ 760 HD21 4.4890 38.1370 16.5700 H 49 LEU49 0.0232
+ 761 HD22 6.1490 37.6790 17.0200 H 49 LEU49 0.0232
+ 762 HD23 5.8380 38.4800 15.4610 H 49 LEU49 0.0232
+ 763 N 4.4130 33.9230 13.0990 N.am 50 VAL50 -0.3022
+ 764 CA 3.2950 34.0170 12.1000 C.3 50 VAL50 0.1017
+ 765 C 2.0760 34.5960 12.8770 C.2 50 VAL50 0.2342
+ 766 O 1.7140 34.0890 13.9480 O.2 50 VAL50 -0.2738
+ 767 CB 2.9670 32.7260 11.3640 C.3 50 VAL50 -0.0197
+ 768 CG1 4.2090 32.4020 10.4910 C.3 50 VAL50 -0.0605
+ 769 CG2 2.6340 31.5120 12.2040 C.3 50 VAL50 -0.0605
+ 770 H 4.3810 33.2440 13.8460 H 50 VAL50 0.1495
+ 771 HA 3.6260 34.5940 11.2370 H 50 VAL50 0.0597
+ 772 HB 2.0640 32.8650 10.7700 H 50 VAL50 0.0318
+ 773 HG11 4.0330 31.4810 9.9360 H 50 VAL50 0.0233
+ 774 HG12 4.3850 33.2190 9.7920 H 50 VAL50 0.0233
+ 775 HG13 5.0820 32.2780 11.1320 H 50 VAL50 0.0233
+ 776 HG21 2.4220 30.6650 11.5510 H 50 VAL50 0.0233
+ 777 HG22 3.4810 31.2710 12.8470 H 50 VAL50 0.0233
+ 778 HG23 1.7600 31.7240 12.8190 H 50 VAL50 0.0233
+ 779 N 1.5120 35.6000 12.3110 N.am 51 ILE51 -0.3022
+ 780 CA 0.3700 36.3390 12.8280 C.3 51 ILE51 0.1020
+ 781 C -0.8270 36.0360 11.9450 C.2 51 ILE51 0.2342
+ 782 O -0.6640 36.2320 10.7180 O.2 51 ILE51 -0.2738
+ 783 CB 0.6530 37.8940 12.9420 C.3 51 ILE51 -0.0171
+ 784 CG1 1.7820 38.0870 13.9840 C.3 51 ILE51 -0.0512
+ 785 CG2 -0.6850 38.6700 13.2230 C.3 51 ILE51 -0.0603
+ 786 CD1 2.3160 39.5440 13.8670 C.3 51 ILE51 -0.0650
+ 787 H 1.8590 35.9420 11.4260 H 51 ILE51 0.1495
+ 788 HA 0.2190 36.0870 13.8780 H 51 ILE51 0.0597
+ 789 HB 0.8350 38.3040 11.9490 H 51 ILE51 0.0321
+ 790 HG12 1.3870 37.9150 14.9850 H 51 ILE51 0.0266
+ 791 HG13 2.5860 37.3790 13.7850 H 51 ILE51 0.0266
+ 792 HG21 -0.4770 39.7370 13.2990 H 51 ILE51 0.0233
+ 793 HG22 -1.3860 38.4940 12.4070 H 51 ILE51 0.0233
+ 794 HG23 -1.1210 38.3170 14.1580 H 51 ILE51 0.0233
+ 795 HD11 3.1130 39.6990 14.5940 H 51 ILE51 0.0230
+ 796 HD12 2.7050 39.7100 12.8620 H 51 ILE51 0.0230
+ 797 HD13 1.5050 40.2460 14.0630 H 51 ILE51 0.0230
+ 798 N -1.9240 35.6520 12.6170 N.am 52 MET52 -0.3024
+ 799 CA -3.1310 35.4150 11.7930 C.3 52 MET52 0.1001
+ 800 C -4.4130 35.7580 12.5700 C.2 52 MET52 0.2338
+ 801 O -4.3460 35.5330 13.7750 O.2 52 MET52 -0.2738
+ 802 CB -3.2400 33.9860 11.4410 C.3 52 MET52 -0.0169
+ 803 CG -3.3130 33.0380 12.5430 C.3 52 MET52 -0.0044
+ 804 SD -2.8930 31.4970 11.6310 S.3 52 MET52 -0.1641
+ 805 CE -1.2430 31.2040 12.1600 C.3 52 MET52 -0.0181
+ 806 H -1.8890 35.5430 13.6200 H 52 MET52 0.1495
+ 807 HA -3.1130 36.0720 10.9240 H 52 MET52 0.0595
+ 808 HB2 -4.1450 33.8240 10.8550 H 52 MET52 0.0296
+ 809 HB3 -2.3700 33.6880 10.8560 H 52 MET52 0.0296
+ 810 HG2 -2.5910 33.3170 13.3110 H 52 MET52 0.0377
+ 811 HG3 -4.3170 33.0500 12.9670 H 52 MET52 0.0377
+ 812 HE1 -0.8640 30.3000 11.6840 H 52 MET52 0.0340
+ 813 HE2 -0.6160 32.0510 11.8820 H 52 MET52 0.0340
+ 814 HE3 -1.2250 31.0790 13.2430 H 52 MET52 0.0340
+ 815 N -5.4020 36.1820 11.8220 N.am 53 GLY53 -0.3052
+ 816 CA -6.7050 36.5030 12.4600 C.3 53 GLY53 0.0882
+ 817 C -7.3700 35.1660 12.7590 C.2 53 GLY53 0.2308
+ 818 O -6.9620 34.0570 12.4000 O.2 53 GLY53 -0.2741
+ 819 H -5.2730 36.2870 10.8260 H 53 GLY53 0.1492
+ 820 HA2 -6.5320 37.0690 13.3750 H 53 GLY53 0.0558
+ 821 HA3 -7.3090 37.0970 11.7750 H 53 GLY53 0.0558
+ 822 N -8.5020 35.3040 13.4270 N.am 54 LYS54 -0.3027
+ 823 CA -9.2890 34.1150 13.8570 C.3 54 LYS54 0.0994
+ 824 C -9.7840 33.2650 12.6990 C.2 54 LYS54 0.2339
+ 825 O -9.6210 32.0300 12.8060 O.2 54 LYS54 -0.2738
+ 826 CB -10.4720 34.6100 14.7050 C.3 54 LYS54 -0.0258
+ 827 CG -11.3120 33.5150 15.3360 C.3 54 LYS54 -0.0461
+ 828 CD -12.6980 34.1490 15.5860 C.3 54 LYS54 -0.0126
+ 829 CE -13.5650 34.1050 14.3440 C.3 54 LYS54 -0.0354
+ 830 NZ -13.9290 32.6970 13.9280 N.4 54 LYS54 0.2185
+ 831 H -8.8460 36.2260 13.6530 H 54 LYS54 0.1495
+ 832 HA -8.6860 33.5030 14.5280 H 54 LYS54 0.0594
+ 833 HB2 -10.1000 35.2280 15.5220 H 54 LYS54 0.0288
+ 834 HB3 -11.1450 35.1990 14.0820 H 54 LYS54 0.0288
+ 835 HG2 -11.3790 32.6690 14.6520 H 54 LYS54 0.0268
+ 836 HG3 -10.8480 33.1920 16.2680 H 54 LYS54 0.0268
+ 837 HD2 -13.2090 33.6050 16.3810 H 54 LYS54 0.0317
+ 838 HD3 -12.5740 35.1910 15.8810 H 54 LYS54 0.0317
+ 839 HE2 -14.4930 34.6460 14.5290 H 54 LYS54 0.0813
+ 840 HE3 -13.0340 34.5690 13.5130 H 54 LYS54 0.0813
+ 841 HZ1 -14.5050 32.7290 13.0990 H 54 LYS54 0.1994
+ 842 HZ2 -13.0870 32.1750 13.7330 H 54 LYS54 0.1994
+ 843 HZ3 -14.4390 32.2460 14.6740 H 54 LYS54 0.1994
+ 844 N -10.3300 33.9190 11.6460 N.am 55 LYS55 -0.3025
+ 845 CA -10.8450 33.1990 10.4860 C.3 55 LYS55 0.0994
+ 846 C -9.7320 32.4080 9.8350 C.2 55 LYS55 0.2340
+ 847 O -9.9430 31.2300 9.5620 O.2 55 LYS55 -0.2738
+ 848 CB -11.6230 34.1030 9.5240 C.3 55 LYS55 -0.0258
+ 849 CG -12.9580 34.4260 10.1970 C.3 55 LYS55 -0.0461
+ 850 CD -13.9890 34.9700 9.2010 C.3 55 LYS55 -0.0126
+ 851 CE -13.3790 36.1110 8.4150 C.3 55 LYS55 -0.0354
+ 852 NZ -14.5170 37.0080 7.9800 N.4 55 LYS55 0.2185
+ 853 H -10.3870 34.9270 11.6520 H 55 LYS55 0.1495
+ 854 HA -11.7330 32.6360 10.7720 H 55 LYS55 0.0594
+ 855 HB2 -11.0540 35.0140 9.3400 H 55 LYS55 0.0288
+ 856 HB3 -11.7830 33.5790 8.5820 H 55 LYS55 0.0288
+ 857 HG2 -13.3660 33.5220 10.6480 H 55 LYS55 0.0268
+ 858 HG3 -12.8030 35.1790 10.9700 H 55 LYS55 0.0268
+ 859 HD2 -14.2870 34.1760 8.5160 H 55 LYS55 0.0317
+ 860 HD3 -14.8640 35.3290 9.7430 H 55 LYS55 0.0317
+ 861 HE2 -12.6800 36.6570 9.0490 H 55 LYS55 0.0813
+ 862 HE3 -12.8500 35.7140 7.5490 H 55 LYS55 0.0813
+ 863 HZ1 -14.1500 37.7850 7.4500 H 55 LYS55 0.1994
+ 864 HZ2 -15.1600 36.4820 7.4050 H 55 LYS55 0.1994
+ 865 HZ3 -15.0020 37.3560 8.7950 H 55 LYS55 0.1994
+ 866 N -8.5570 33.0360 9.6970 N.am 56 THR56 -0.3003
+ 867 CA -7.4350 32.2840 9.0690 C.3 56 THR56 0.1252
+ 868 C -7.0230 31.0610 9.8870 C.2 56 THR56 0.2365
+ 869 O -6.8110 29.9570 9.2940 O.2 56 THR56 -0.2737
+ 870 CB -6.2480 33.2740 8.7430 C.3 56 THR56 0.0792
+ 871 OG1 -6.8410 34.3580 7.9910 O.3 56 THR56 -0.3897
+ 872 CG2 -5.0980 32.5420 8.0280 C.3 56 THR56 -0.0367
+ 873 H -8.4540 33.9890 10.0140 H 56 THR56 0.1496
+ 874 HA -7.6800 32.0660 8.0290 H 56 THR56 0.0621
+ 875 HB -5.7480 33.5600 9.6680 H 56 THR56 0.0614
+ 876 HG1 -6.1630 34.9980 7.7620 H 56 THR56 0.2099
+ 877 HG21 -4.2940 33.2470 7.8150 H 56 THR56 0.0255
+ 878 HG22 -4.7210 31.7440 8.6680 H 56 THR56 0.0255
+ 879 HG23 -5.4630 32.1160 7.0940 H 56 THR56 0.0255
+ 880 N -6.8550 31.3050 11.1740 N.am 57 TRP57 -0.3021
+ 881 CA -6.4600 30.1860 12.0600 C.3 57 TRP57 0.1034
+ 882 C -7.3490 28.9530 11.8680 C.2 57 TRP57 0.2343
+ 883 O -6.9350 27.8090 11.7060 O.2 57 TRP57 -0.2738
+ 884 CB -6.4860 30.6750 13.5010 C.3 57 TRP57 0.0013
+ 885 CG -6.2660 29.7030 14.6010 C.ar 57 TRP57 -0.0201
+ 886 CD1 -7.2290 29.1750 15.4370 C.ar 57 TRP57 0.0060
+ 887 CD2 -5.0060 29.1080 14.9910 C.ar 57 TRP57 0.0029
+ 888 NE1 -6.6120 28.2560 16.2720 N.ar 57 TRP57 -0.3604
+ 889 CE2 -5.2780 28.2220 16.0540 C.ar 57 TRP57 0.0467
+ 890 CE3 -3.6930 29.2340 14.5500 C.ar 57 TRP57 -0.0523
+ 891 CZ2 -4.2940 27.4750 16.6880 C.ar 57 TRP57 -0.0378
+ 892 CZ3 -2.6850 28.4850 15.1770 C.ar 57 TRP57 -0.0611
+ 893 CH2 -2.9840 27.6170 16.2100 C.ar 57 TRP57 -0.0598
+ 894 H -6.9960 32.2380 11.5340 H 57 TRP57 0.1495
+ 895 HA -5.4110 29.9420 11.8920 H 57 TRP57 0.0598
+ 896 HB2 -5.7090 31.4260 13.6440 H 57 TRP57 0.0337
+ 897 HB3 -7.4600 31.1140 13.7190 H 57 TRP57 0.0337
+ 898 HD1 -8.2540 29.5040 15.3550 H 57 TRP57 0.0810
+ 899 HE1 -7.1620 27.7220 16.9300 H 57 TRP57 0.1653
+ 900 HE3 -3.4590 29.9020 13.7340 H 57 TRP57 0.0624
+ 901 HZ2 -4.5550 26.8230 17.5090 H 57 TRP57 0.0638
+ 902 HZ3 -1.6590 28.5830 14.8540 H 57 TRP57 0.0618
+ 903 HH2 -2.1830 27.0410 16.6500 H 57 TRP57 0.0618
+ 904 N -8.6550 29.1580 12.0070 N.am 58 PHE58 -0.3022
+ 905 CA -9.6410 28.0900 11.9040 C.3 58 PHE58 0.1034
+ 906 C -9.7580 27.5570 10.4960 C.2 58 PHE58 0.2343
+ 907 O -10.2510 26.4020 10.3460 O.2 58 PHE58 -0.2738
+ 908 CB -10.9710 28.4260 12.5910 C.3 58 PHE58 -0.0007
+ 909 CG -10.9630 28.6520 14.0760 C.ar 58 PHE58 -0.0451
+ 910 CD1 -11.4220 29.8690 14.5660 C.ar 58 PHE58 -0.0585
+ 911 CD2 -10.5570 27.6010 14.9090 C.ar 58 PHE58 -0.0585
+ 912 CE1 -11.4260 30.1020 15.9510 C.ar 58 PHE58 -0.0615
+ 913 CE2 -10.5700 27.8070 16.3030 C.ar 58 PHE58 -0.0615
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+ 1193 HG13 -6.1660 34.0610 15.6420 H 74 VAL74 0.0233
+ 1194 HG21 -5.0350 31.5890 16.9990 H 74 VAL74 0.0233
+ 1195 HG22 -4.3070 32.3950 15.5900 H 74 VAL74 0.0233
+ 1196 HG23 -3.3310 32.0990 17.0490 H 74 VAL74 0.0233
+ 1197 N -4.6170 36.9520 16.2870 N.am 75 LEU75 -0.3025
+ 1198 CA -5.0430 38.3550 16.4890 C.3 75 LEU75 0.0997
+ 1199 C -6.5580 38.3360 16.5200 C.2 75 LEU75 0.2340
+ 1200 O -7.1800 37.9040 15.5180 O.2 75 LEU75 -0.2738
+ 1201 CB -4.2930 39.1190 15.3690 C.3 75 LEU75 -0.0236
+ 1202 CG -4.1400 40.6340 15.4800 C.3 75 LEU75 -0.0446
+ 1203 CD1 -3.2190 41.0140 16.6610 C.3 75 LEU75 -0.0626
+ 1204 CD2 -3.4690 41.1100 14.1850 C.3 75 LEU75 -0.0626
+ 1205 H -4.7660 36.6000 15.3520 H 75 LEU75 0.1495
+ 1206 HA -4.5310 38.7690 17.3580 H 75 LEU75 0.0594
+ 1207 HB2 -3.2710 38.7460 15.2960 H 75 LEU75 0.0290
+ 1208 HB3 -4.8040 38.9660 14.4190 H 75 LEU75 0.0290
+ 1209 HG -5.1120 41.0840 15.6850 H 75 LEU75 0.0296
+ 1210 HD11 -3.1280 42.0990 16.7170 H 75 LEU75 0.0232
+ 1211 HD12 -3.6460 40.6380 17.5910 H 75 LEU75 0.0232
+ 1212 HD13 -2.2330 40.5740 16.5100 H 75 LEU75 0.0232
+ 1213 HD21 -3.3390 42.1920 14.2190 H 75 LEU75 0.0232
+ 1214 HD22 -2.4960 40.6300 14.0820 H 75 LEU75 0.0232
+ 1215 HD23 -4.0950 40.8470 13.3330 H 75 LEU75 0.0232
+ 1216 N -7.2060 38.7910 17.6020 N.am 76 SER76 -0.3006
+ 1217 CA -8.6680 38.7800 17.6790 C.3 76 SER76 0.1226
+ 1218 C -9.1050 39.6480 18.8880 C.2 76 SER76 0.2362
+ 1219 O -8.3890 39.6280 19.8730 O.2 76 SER76 -0.2737
+ 1220 CB -9.1810 37.3690 17.9560 C.3 76 SER76 0.0711
+ 1221 OG -10.6240 37.4220 18.0210 O.3 76 SER76 -0.3927
+ 1222 H -6.6850 39.1520 18.3880 H 76 SER76 0.1496
+ 1223 HA -9.0830 39.2490 16.7870 H 76 SER76 0.0618
+ 1224 HB2 -8.8650 36.7030 17.1530 H 76 SER76 0.0580
+ 1225 HB3 -8.7750 37.0140 18.9030 H 76 SER76 0.0580
+ 1226 HG -10.9690 36.5430 18.1950 H 76 SER76 0.2095
+ 1227 N -10.1800 40.3550 18.6840 N.am 77 ARG77 -0.3024
+ 1228 CA -10.7970 41.1840 19.7200 C.3 77 ARG77 0.0995
+ 1229 C -11.8660 40.3010 20.3690 C.2 77 ARG77 0.2339
+ 1230 O -12.1720 40.5480 21.5450 O.2 77 ARG77 -0.2738
+ 1231 CB -11.3830 42.4540 19.1510 C.3 77 ARG77 -0.0231
+ 1232 CG -10.6020 43.7350 18.9580 C.3 77 ARG77 -0.0201
+ 1233 CD -11.0720 44.4790 17.7710 C.3 77 ARG77 0.0646
+ 1234 NE -11.9690 45.6070 17.6720 N.pl3 77 ARG77 -0.2787
+ 1235 CZ -11.5910 46.8960 17.5500 C.cat 77 ARG77 0.3410
+ 1236 NH1 -10.3330 47.3320 17.7490 N.pl3 77 ARG77 -0.2919
+ 1237 NH2 -12.4240 47.8240 17.1030 N.pl3 77 ARG77 -0.2919
+ 1238 H -10.6260 40.3460 17.7780 H 77 ARG77 0.1495
+ 1239 HA -10.0330 41.5170 20.4230 H 77 ARG77 0.0594
+ 1240 HB2 -11.7520 42.2650 18.1430 H 77 ARG77 0.0289
+ 1241 HB3 -12.2070 42.7890 19.7820 H 77 ARG77 0.0289
+ 1242 HG2 -10.7230 44.3710 19.8350 H 77 ARG77 0.0296
+ 1243 HG3 -9.5460 43.5010 18.8230 H 77 ARG77 0.0296
+ 1244 HD2 -10.2170 44.9110 17.2510 H 77 ARG77 0.0655
+ 1245 HD3 -11.5990 43.8000 17.1010 H 77 ARG77 0.0655
+ 1246 HE -12.9500 45.3690 17.7000 H 77 ARG77 0.2578
+ 1247 HH12 -10.1150 48.3120 17.6410 H 77 ARG77 0.2545
+ 1248 HH11 -9.6070 46.6790 18.0060 H 77 ARG77 0.2545
+ 1249 HH22 -12.1160 48.7820 17.0210 H 77 ARG77 0.2545
+ 1250 HH21 -13.3670 47.5730 16.8440 H 77 ARG77 0.2545
+ 1251 N -12.4710 39.2980 19.7670 N.am 78 GLU78 -0.3025
+ 1252 CA -13.5260 38.4690 20.3170 C.3 78 GLU78 0.0997
+ 1253 C -13.1670 37.2010 21.0860 C.2 78 GLU78 0.2340
+ 1254 O -14.0090 36.6820 21.8870 O.2 78 GLU78 -0.2738
+ 1255 CB -14.5180 38.0730 19.1810 C.3 78 GLU78 -0.0209
+ 1256 CG -15.0890 39.3090 18.4410 C.3 78 GLU78 -0.0111
+ 1257 CD -16.3180 38.9840 17.6090 C.2 78 GLU78 0.0418
+ 1258 OE1 -17.1340 39.8290 17.1920 O.co2 78 GLU78 -0.5498
+ 1259 OE2 -16.3980 37.7340 17.5110 O.co2 78 GLU78 -0.5498
+ 1260 H -12.2090 39.0420 18.8260 H 78 GLU78 0.1495
+ 1261 HA -14.1680 39.0740 20.9570 H 78 GLU78 0.0595
+ 1262 HB2 -14.0030 37.4500 18.4490 H 78 GLU78 0.0291
+ 1263 HB3 -15.3550 37.5180 19.6060 H 78 GLU78 0.0291
+ 1264 HG2 -15.3720 40.0700 19.1680 H 78 GLU78 0.0325
+ 1265 HG3 -14.3310 39.7130 17.7700 H 78 GLU78 0.0325
+ 1266 N -11.9750 36.6420 20.8880 N.am 79 LEU79 -0.3025
+ 1267 CA -11.5600 35.4620 21.6370 C.3 79 LEU79 0.0996
+ 1268 C -11.1700 35.9430 23.0490 C.2 79 LEU79 0.2340
+ 1269 O -10.5860 36.9940 23.2810 O.2 79 LEU79 -0.2738
+ 1270 CB -10.3920 34.7600 20.9290 C.3 79 LEU79 -0.0236
+ 1271 CG -10.6350 34.2950 19.5190 C.3 79 LEU79 -0.0446
+ 1272 CD1 -9.3660 33.5520 18.9870 C.3 79 LEU79 -0.0626
+ 1273 CD2 -11.8180 33.3720 19.4480 C.3 79 LEU79 -0.0626
+ 1274 H -11.3390 37.0350 20.2090 H 79 LEU79 0.1495
+ 1275 HA -12.3750 34.7380 21.6560 H 79 LEU79 0.0594
+ 1276 HB2 -9.5400 35.4380 20.8730 H 79 LEU79 0.0290
+ 1277 HB3 -10.1100 33.8680 21.4890 H 79 LEU79 0.0290
+ 1278 HG -10.8610 35.1540 18.8870 H 79 LEU79 0.0296
+ 1279 HD11 -9.5430 33.2150 17.9650 H 79 LEU79 0.0232
+ 1280 HD12 -8.5130 34.2310 19.0030 H 79 LEU79 0.0232
+ 1281 HD13 -9.1560 32.6910 19.6210 H 79 LEU79 0.0232
+ 1282 HD21 -11.9690 33.0530 18.4170 H 79 LEU79 0.0232
+ 1283 HD22 -11.6370 32.4990 20.0750 H 79 LEU79 0.0232
+ 1284 HD23 -12.7080 33.8930 19.8000 H 79 LEU79 0.0232
+ 1285 N -11.4780 35.0980 24.0350 N.am 80 LYS80 -0.3025
+ 1286 CA -11.2300 35.3790 25.4510 C.3 80 LYS80 0.0994
+ 1287 C -9.9090 34.8420 25.9450 C.2 80 LYS80 0.2339
+ 1288 O -9.4040 35.2680 27.0000 O.2 80 LYS80 -0.2738
+ 1289 CB -12.4010 34.7830 26.2310 C.3 80 LYS80 -0.0258
+ 1290 CG -13.7720 35.1620 25.7170 C.3 80 LYS80 -0.0461
+ 1291 CD -14.5360 36.1360 26.5760 C.3 80 LYS80 -0.0126
+ 1292 CE -14.8540 37.4670 25.9870 C.3 80 LYS80 -0.0354
+ 1293 NZ -15.4640 38.4500 26.8850 N.4 80 LYS80 0.2185
+ 1294 H -11.9070 34.2090 23.8220 H 80 LYS80 0.1495
+ 1295 HA -11.2800 36.4540 25.6230 H 80 LYS80 0.0594
+ 1296 HB2 -12.3450 33.6950 26.1960 H 80 LYS80 0.0288
+ 1297 HB3 -12.3540 35.1160 27.2680 H 80 LYS80 0.0288
+ 1298 HG2 -13.6770 35.6250 24.7350 H 80 LYS80 0.0268
+ 1299 HG3 -14.3910 34.2680 25.6380 H 80 LYS80 0.0268
+ 1300 HD2 -15.4990 35.7040 26.8480 H 80 LYS80 0.0317
+ 1301 HD3 -13.9650 36.3490 27.4800 H 80 LYS80 0.0317
+ 1302 HE2 -13.9390 37.9290 25.6170 H 80 LYS80 0.0813
+ 1303 HE3 -15.5560 37.3420 25.1620 H 80 LYS80 0.0813
+ 1304 HZ1 -15.6340 39.3080 26.3800 H 80 LYS80 0.1994
+ 1305 HZ2 -16.3390 38.0880 27.2370 H 80 LYS80 0.1994
+ 1306 HZ3 -14.8410 38.6330 27.6580 H 80 LYS80 0.1994
+ 1307 N -9.3420 33.9520 25.1730 N.am 81 GLU81 -0.3025
+ 1308 CA -8.0620 33.2890 25.5020 C.3 81 GLU81 0.1000
+ 1309 C -7.4860 32.6300 24.2650 C.2 81 GLU81 0.2365
+ 1310 O -8.1900 32.4110 23.2740 O.2 81 GLU81 -0.2735
+ 1311 CB -8.4060 32.2060 26.5310 C.3 81 GLU81 -0.0201
+ 1312 CG -8.8370 30.9140 25.8130 C.3 81 GLU81 -0.0019
+ 1313 CD -10.1430 30.4000 26.3380 C.2 81 GLU81 0.0871
+ 1314 OE1 -10.9900 31.2010 26.7570 O.co2 81 GLU81 -0.3090
+ 1315 OE2 -10.1670 29.1380 26.2500 O.co2 81 GLU81 -0.8476
+ 1316 H -9.7800 33.6860 24.3020 H 81 GLU81 0.1495
+ 1317 HA -7.3410 34.0350 25.8360 H 81 GLU81 0.0595
+ 1318 HB2 -7.5310 31.9980 27.1470 H 81 GLU81 0.0292
+ 1319 HB3 -9.2220 32.5530 27.1650 H 81 GLU81 0.0292
+ 1320 HG2 -8.9490 31.1100 24.7470 H 81 GLU81 0.0333
+ 1321 HG3 -8.0800 30.1440 25.9630 H 81 GLU81 0.0333
+ 1322 N -6.1840 32.3590 24.2750 N.am 82 PRO82 -0.2884
+ 1323 CA -5.5230 31.7670 23.1060 C.3 82 PRO82 0.1025
+ 1324 C -6.2140 30.4490 22.7630 C.2 82 PRO82 0.2367
+ 1325 O -6.4590 29.6410 23.6550 O.2 82 PRO82 -0.2735
+ 1326 CB -4.0480 31.6760 23.4540 C.3 82 PRO82 -0.0243
+ 1327 CG -3.8920 32.2230 24.8170 C.3 82 PRO82 -0.0350
+ 1328 CD -5.2600 32.5840 25.3990 C.3 82 PRO82 0.0156
+ 1329 HA -5.5070 32.4910 22.2910 H 82 PRO82 0.0597
+ 1330 HB2 -3.7290 30.6340 23.4180 H 82 PRO82 0.0288
+ 1331 HB3 -3.4680 32.2570 22.7370 H 82 PRO82 0.0288
+ 1332 HG2 -3.4170 31.4780 25.4560 H 82 PRO82 0.0281
+ 1333 HG3 -3.2720 33.1180 24.7810 H 82 PRO82 0.0281
+ 1334 HD3 -5.3150 33.6270 25.7120 H 82 PRO82 0.0465
+ 1335 HD2 -5.5380 31.9400 26.2330 H 82 PRO82 0.0465
+ 1336 N -6.5560 30.3060 21.4890 N.am 83 PRO83 -0.2884
+ 1337 CA -7.1610 29.0670 20.9960 C.3 83 PRO83 0.1023
+ 1338 C -6.1150 27.9970 21.2860 C.2 83 PRO83 0.2342
+ 1339 O -4.9180 28.2850 21.4220 O.2 83 PRO83 -0.2738
+ 1340 CB -7.4350 29.2700 19.5260 C.3 83 PRO83 -0.0243
+ 1341 CG -7.0390 30.6760 19.2080 C.3 83 PRO83 -0.0350
+ 1342 CD -6.2570 31.2360 20.3850 C.3 83 PRO83 0.0156
+ 1343 HA -8.1010 28.8890 21.5180 H 83 PRO83 0.0597
+ 1344 HB2 -6.8470 28.5600 18.9450 H 83 PRO83 0.0288
+ 1345 HB3 -8.4950 29.1110 19.3280 H 83 PRO83 0.0288
+ 1346 HG2 -6.4190 30.6850 18.3120 H 83 PRO83 0.0281
+ 1347 HG3 -7.9330 31.2760 19.0370 H 83 PRO83 0.0281
+ 1348 HD3 -6.5860 32.2390 20.6550 H 83 PRO83 0.0465
+ 1349 HD2 -5.1830 31.2440 20.1970 H 83 PRO83 0.0465
+ 1350 N -6.5810 26.7700 21.4180 N.am 84 GLN84 -0.3025
+ 1351 CA -5.7750 25.5960 21.7560 C.3 84 GLN84 0.0998
+ 1352 C -4.7310 25.4850 20.6670 C.2 84 GLN84 0.2338
+ 1353 O -5.1340 25.6080 19.5010 O.2 84 GLN84 -0.2738
+ 1354 CB -6.7570 24.4060 21.8570 C.3 84 GLN84 -0.0177
+ 1355 CG -6.0880 23.0680 22.0350 C.3 84 GLN84 0.0259
+ 1356 CD -7.0080 21.8650 22.2130 C.2 84 GLN84 0.2106
+ 1357 OE1 -6.5980 20.7340 21.8790 O.2 84 GLN84 -0.2760
+ 1358 NE2 -8.2340 22.0900 22.7320 N.am 84 GLN84 -0.3293
+ 1359 H -7.5650 26.5860 21.2830 H 84 GLN84 0.1495
+ 1360 HA -5.3600 25.7150 22.7570 H 84 GLN84 0.0595
+ 1361 HB2 -7.4170 24.5500 22.7130 H 84 GLN84 0.0292
+ 1362 HB3 -7.3520 24.3470 20.9460 H 84 GLN84 0.0292
+ 1363 HG2 -5.4770 22.8480 21.1600 H 84 GLN84 0.0359
+ 1364 HG3 -5.4560 23.0930 22.9230 H 84 GLN84 0.0359
+ 1365 HE22 -8.8740 21.3210 22.8660 H 84 GLN84 0.1449
+ 1366 HE21 -8.5110 23.0280 22.9860 H 84 GLN84 0.1449
+ 1367 N -3.4560 25.3390 21.0080 N.am 85 GLY85 -0.3052
+ 1368 CA -2.4270 25.2040 19.9720 C.3 85 GLY85 0.0882
+ 1369 C -1.6930 26.4820 19.6100 C.2 85 GLY85 0.2308
+ 1370 O -0.5700 26.3800 19.0760 O.2 85 GLY85 -0.2741
+ 1371 H -3.1930 25.3210 21.9830 H 85 GLY85 0.1492
+ 1372 HA2 -1.6670 24.4970 20.3040 H 85 GLY85 0.0558
+ 1373 HA3 -2.8830 24.8400 19.0510 H 85 GLY85 0.0558
+ 1374 N -2.2750 27.6380 19.8530 N.am 86 ALA86 -0.3030
+ 1375 CA -1.6770 28.9320 19.5560 C.3 86 ALA86 0.0966
+ 1376 C -0.7650 29.2790 20.7610 C.2 86 ALA86 0.2337
+ 1377 O -1.0300 28.8840 21.9040 O.2 86 ALA86 -0.2738
+ 1378 CB -2.6280 30.0860 19.3690 C.3 86 ALA86 -0.0381
+ 1379 H -3.1940 27.6630 20.2710 H 86 ALA86 0.1495
+ 1380 HA -1.0900 28.8600 18.6410 H 86 ALA86 0.0592
+ 1381 HB1 -2.0620 30.9920 19.1530 H 86 ALA86 0.0252
+ 1382 HB2 -3.3010 29.8720 18.5390 H 86 ALA86 0.0252
+ 1383 HB3 -3.2100 30.2290 20.2800 H 86 ALA86 0.0252
+ 1384 N 0.2740 30.0050 20.4660 N.am 87 HIS87 -0.3021
+ 1385 CA 1.2210 30.4070 21.5170 C.3 87 HIS87 0.1048
+ 1386 C 0.7970 31.6920 22.1850 C.2 87 HIS87 0.2343
+ 1387 O 0.9520 31.8050 23.4060 O.2 87 HIS87 -0.2738
+ 1388 CB 2.6570 30.5270 20.9380 C.3 87 HIS87 0.0160
+ 1389 CG 3.0410 29.2900 20.2260 C.ar 87 HIS87 0.0375
+ 1390 ND1 3.4510 28.1300 20.8220 N.ar 87 HIS87 -0.3481
+ 1391 CD2 3.0460 29.0500 18.8940 C.ar 87 HIS87 0.0485
+ 1392 CE1 3.6970 27.2330 19.8310 C.ar 87 HIS87 0.0935
+ 1393 NE2 3.4690 27.8020 18.6500 N.ar 87 HIS87 -0.2440
+ 1394 H 0.4330 30.2950 19.5120 H 87 HIS87 0.1495
+ 1395 HA 1.3300 29.5970 22.2380 H 87 HIS87 0.0598
+ 1396 HB2 2.6990 31.3620 20.2390 H 87 HIS87 0.0351
+ 1397 HB3 3.3640 30.6980 21.7500 H 87 HIS87 0.0351
+ 1398 HD1 3.5180 28.0760 21.8280 H 87 HIS87 0.1665
+ 1399 HD2 2.7350 29.8210 18.2050 H 87 HIS87 0.0848
+ 1400 HE1 4.0250 26.2340 20.0760 H 87 HIS87 0.1027
+ 1401 N 0.2880 32.6250 21.4530 N.am 88 PHE88 -0.3022
+ 1402 CA -0.1330 33.9360 21.9180 C.3 88 PHE88 0.1034
+ 1403 C -1.4530 34.4000 21.2540 C.2 88 PHE88 0.2343
+ 1404 O -1.7760 33.9700 20.1300 O.2 88 PHE88 -0.2738
+ 1405 CB 0.9330 35.0170 21.5960 C.3 88 PHE88 -0.0007
+ 1406 CG 2.2400 34.7490 22.3040 C.ar 88 PHE88 -0.0451
+ 1407 CD1 3.2380 34.0170 21.6740 C.ar 88 PHE88 -0.0585
+ 1408 CD2 2.4090 35.1540 23.6460 C.ar 88 PHE88 -0.0585
+ 1409 CE1 4.4250 33.6980 22.3310 C.ar 88 PHE88 -0.0615
+ 1410 CE2 3.5920 34.8420 24.3000 C.ar 88 PHE88 -0.0615
+ 1411 CZ 4.6240 34.1180 23.6360 C.ar 88 PHE88 -0.0617
+ 1412 H 0.1520 32.4730 20.4640 H 88 PHE88 0.1495
+ 1413 HA -0.2970 33.9050 22.9950 H 88 PHE88 0.0598
+ 1414 HB2 1.1240 35.0320 20.5230 H 88 PHE88 0.0336
+ 1415 HB3 0.5680 35.9940 21.9130 H 88 PHE88 0.0336
+ 1416 HD1 3.1020 33.6840 20.6560 H 88 PHE88 0.0620
+ 1417 HD2 1.6230 35.6990 24.1490 H 88 PHE88 0.0620
+ 1418 HE1 5.1860 33.1250 21.8230 H 88 PHE88 0.0618
+ 1419 HE2 3.7390 35.1480 25.3250 H 88 PHE88 0.0618
+ 1420 HZ 5.5540 33.8960 24.1390 H 88 PHE88 0.0618
+ 1421 N -2.0920 35.3220 21.9600 N.am 89 LEU89 -0.3025
+ 1422 CA -3.3210 35.9820 21.4790 C.3 89 LEU89 0.0997
+ 1423 C -3.0180 37.4510 21.7550 C.2 89 LEU89 0.2340
+ 1424 O -2.5190 37.7830 22.8550 O.2 89 LEU89 -0.2738
+ 1425 CB -4.6250 35.5640 22.1460 C.3 89 LEU89 -0.0236
+ 1426 CG -5.8470 36.4370 21.9290 C.3 89 LEU89 -0.0446
+ 1427 CD1 -6.3900 36.0930 20.5570 C.3 89 LEU89 -0.0626
+ 1428 CD2 -6.9110 36.2560 23.0190 C.3 89 LEU89 -0.0626
+ 1429 H -1.7400 35.5980 22.8660 H 89 LEU89 0.1495
+ 1430 HA -3.4670 35.7550 20.4230 H 89 LEU89 0.0594
+ 1431 HB2 -4.9160 34.5760 21.7890 H 89 LEU89 0.0290
+ 1432 HB3 -4.4870 35.5330 23.2270 H 89 LEU89 0.0290
+ 1433 HG -5.5680 37.4860 22.0310 H 89 LEU89 0.0296
+ 1434 HD11 -7.2740 36.6980 20.3530 H 89 LEU89 0.0232
+ 1435 HD12 -5.6300 36.2970 19.8030 H 89 LEU89 0.0232
+ 1436 HD13 -6.6580 35.0370 20.5260 H 89 LEU89 0.0232
+ 1437 HD21 -7.7610 36.9060 22.8100 H 89 LEU89 0.0232
+ 1438 HD22 -7.2430 35.2180 23.0340 H 89 LEU89 0.0232
+ 1439 HD23 -6.4860 36.5150 23.9890 H 89 LEU89 0.0232
+ 1440 N -3.3370 38.2960 20.8070 N.am 90 SER90 -0.3006
+ 1441 CA -3.1700 39.7460 20.9140 C.3 90 SER90 0.1226
+ 1442 C -4.4570 40.3530 20.3260 C.2 90 SER90 0.2362
+ 1443 O -5.0500 39.7600 19.4030 O.2 90 SER90 -0.2737
+ 1444 CB -1.9400 40.3180 20.2250 C.3 90 SER90 0.0711
+ 1445 OG -0.7710 39.6160 20.6530 O.3 90 SER90 -0.3927
+ 1446 H -3.7240 37.9570 19.9380 H 90 SER90 0.1496
+ 1447 HA -2.9940 40.0160 21.9550 H 90 SER90 0.0618
+ 1448 HB2 -2.0460 40.2130 19.1450 H 90 SER90 0.0580
+ 1449 HB3 -1.8380 41.3730 20.4790 H 90 SER90 0.0580
+ 1450 HG 0.0010 39.9820 20.2150 H 90 SER90 0.2095
+ 1451 N -4.8670 41.4970 20.8410 N.am 91 ARG91 -0.3024
+ 1452 CA -6.0520 42.2060 20.4000 C.3 91 ARG91 0.0995
+ 1453 C -5.7870 43.1270 19.2070 C.2 91 ARG91 0.2340
+ 1454 O -6.7650 43.6430 18.6220 O.2 91 ARG91 -0.2738
+ 1455 CB -6.7580 43.0070 21.5280 C.3 91 ARG91 -0.0231
+ 1456 CG -7.4960 44.2370 21.0000 C.3 91 ARG91 -0.0201
+ 1457 CD -8.0840 45.3030 21.8360 C.3 91 ARG91 0.0646
+ 1458 NE -9.4980 45.4720 22.0200 N.pl3 91 ARG91 -0.2787
+ 1459 CZ -10.4430 46.3680 22.2810 C.cat 91 ARG91 0.3410
+ 1460 NH1 -11.7220 45.9800 22.5300 N.pl3 91 ARG91 -0.2919
+ 1461 NH2 -10.2660 47.7060 22.2950 N.pl3 91 ARG91 -0.2919
+ 1462 H -4.3450 41.9300 21.5890 H 91 ARG91 0.1495
+ 1463 HA -6.8490 41.4910 20.1970 H 91 ARG91 0.0594
+ 1464 HB2 -7.4870 42.3680 22.0270 H 91 ARG91 0.0289
+ 1465 HB3 -6.0170 43.3460 22.2520 H 91 ARG91 0.0289
+ 1466 HG2 -6.8280 44.8160 20.3620 H 91 ARG91 0.0296
+ 1467 HG3 -8.3650 43.9200 20.4230 H 91 ARG91 0.0296
+ 1468 HD2 -7.7300 45.1980 22.8620 H 91 ARG91 0.0655
+ 1469 HD3 -7.7850 46.2770 21.4470 H 91 ARG91 0.0655
+ 1470 HE -9.7460 44.5040 21.8760 H 91 ARG91 0.2578
+ 1471 HH12 -12.4300 46.6720 22.7270 H 91 ARG91 0.2545
+ 1472 HH11 -11.9640 44.9990 22.5180 H 91 ARG91 0.2545
+ 1473 HH22 -11.0430 48.3160 22.5040 H 91 ARG91 0.2545
+ 1474 HH21 -9.3560 48.0970 22.0960 H 91 ARG91 0.2545
+ 1475 N -4.5790 43.3820 18.8040 N.am 92 SER92 -0.3006
+ 1476 CA -4.2720 44.2460 17.6690 C.3 92 SER92 0.1226
+ 1477 C -2.8230 43.9820 17.1870 C.2 92 SER92 0.2362
+ 1478 O -2.0250 43.3990 17.8910 O.2 92 SER92 -0.2737
+ 1479 CB -4.4900 45.7190 18.0160 C.3 92 SER92 0.0711
+ 1480 OG -3.4240 46.1600 18.8620 O.3 92 SER92 -0.3927
+ 1481 H -3.7900 42.9730 19.2840 H 92 SER92 0.1496
+ 1482 HA -5.0100 44.0890 16.8820 H 92 SER92 0.0618
+ 1483 HB2 -4.5020 46.3110 17.1010 H 92 SER92 0.0580
+ 1484 HB3 -5.4420 45.8340 18.5340 H 92 SER92 0.0580
+ 1485 HG -3.5530 47.0850 19.0850 H 92 SER92 0.2095
+ 1486 N -2.6090 44.4230 15.9600 N.am 93 LEU93 -0.3024
+ 1487 CA -1.2940 44.2970 15.3180 C.3 93 LEU93 0.0997
+ 1488 C -0.2680 44.9640 16.2420 C.2 93 LEU93 0.2340
+ 1489 O 0.7930 44.4470 16.5710 O.2 93 LEU93 -0.2738
+ 1490 CB -1.3090 44.9560 13.9420 C.3 93 LEU93 -0.0236
+ 1491 CG -0.4020 44.3520 12.8660 C.3 93 LEU93 -0.0446
+ 1492 CD1 -0.0250 45.3930 11.8320 C.3 93 LEU93 -0.0626
+ 1493 CD2 0.8210 43.6940 13.4690 C.3 93 LEU93 -0.0626
+ 1494 H -3.3590 44.8580 15.4420 H 93 LEU93 0.1495
+ 1495 HA -1.0660 43.2430 15.1590 H 93 LEU93 0.0594
+ 1496 HB2 -2.3170 44.9140 13.5290 H 93 LEU93 0.0290
+ 1497 HB3 -0.9980 45.9970 14.0340 H 93 LEU93 0.0290
+ 1498 HG -0.8860 43.4770 12.4310 H 93 LEU93 0.0296
+ 1499 HD11 0.6190 44.9400 11.0780 H 93 LEU93 0.0232
+ 1500 HD12 -0.9270 45.7760 11.3550 H 93 LEU93 0.0232
+ 1501 HD13 0.5050 46.2130 12.3170 H 93 LEU93 0.0232
+ 1502 HD21 1.4390 43.2780 12.6740 H 93 LEU93 0.0232
+ 1503 HD22 1.3960 44.4350 14.0250 H 93 LEU93 0.0232
+ 1504 HD23 0.5100 42.8960 14.1430 H 93 LEU93 0.0232
+ 1505 N -0.6480 46.1830 16.6050 N.am 94 ASP94 -0.3021
+ 1506 CA 0.1620 47.0360 17.5010 C.3 94 ASP94 0.1052
+ 1507 C 0.6700 46.2660 18.7330 C.2 94 ASP94 0.2343
+ 1508 O 1.8750 46.2140 19.0010 O.2 94 ASP94 -0.2738
+ 1509 CB -0.7230 48.1940 17.9410 C.3 94 ASP94 0.0230
+ 1510 CG -0.9080 49.3020 16.9170 C.2 94 ASP94 0.0893
+ 1511 OD1 -2.0020 49.9210 16.8560 O.co2 94 ASP94 -0.3089
+ 1512 OD2 0.0830 49.6040 16.2190 O.co2 94 ASP94 -0.8475
+ 1513 H -1.5210 46.5610 16.2670 H 94 ASP94 0.1495
+ 1514 HA 1.0210 47.4260 16.9540 H 94 ASP94 0.0598
+ 1515 HB2 -1.7210 47.8210 18.1740 H 94 ASP94 0.0356
+ 1516 HB3 -0.2950 48.6630 18.8270 H 94 ASP94 0.0356
+ 1517 N -0.2720 45.6670 19.4410 N.am 95 ASP95 -0.3021
+ 1518 CA 0.0220 44.8700 20.6310 C.3 95 ASP95 0.1052
+ 1519 C 0.8870 43.6600 20.2900 C.2 95 ASP95 0.2343
+ 1520 O 1.7870 43.3370 21.0890 O.2 95 ASP95 -0.2738
+ 1521 CB -1.1940 44.3900 21.3910 C.3 95 ASP95 0.0230
+ 1522 CG -1.8860 45.5380 22.1140 C.2 95 ASP95 0.0893
+ 1523 OD1 -2.8750 45.2160 22.7710 O.co2 95 ASP95 -0.3089
+ 1524 OD2 -1.3900 46.6630 21.9240 O.co2 95 ASP95 -0.8475
+ 1525 H -1.2400 45.7500 19.1660 H 95 ASP95 0.1495
+ 1526 HA 0.4960 45.5000 21.3830 H 95 ASP95 0.0598
+ 1527 HB2 -1.9040 43.9410 20.6960 H 95 ASP95 0.0356
+ 1528 HB3 -0.8920 43.6480 22.1300 H 95 ASP95 0.0356
+ 1529 N 0.5810 43.0150 19.1490 N.am 96 ALA96 -0.3027
+ 1530 CA 1.4330 41.8570 18.7750 C.3 96 ALA96 0.0966
+ 1531 C 2.9100 42.2200 18.6130 C.2 96 ALA96 0.2337
+ 1532 O 3.8910 41.5870 19.0740 O.2 96 ALA96 -0.2738
+ 1533 CB 0.8840 41.2690 17.4500 C.3 96 ALA96 -0.0381
+ 1534 H -0.2000 43.3240 18.5880 H 96 ALA96 0.1495
+ 1535 HA 1.3390 41.0770 19.5300 H 96 ALA96 0.0592
+ 1536 HB1 1.4920 40.4150 17.1510 H 96 ALA96 0.0252
+ 1537 HB2 -0.1470 40.9470 17.5950 H 96 ALA96 0.0252
+ 1538 HB3 0.9200 42.0310 16.6710 H 96 ALA96 0.0252
+ 1539 N 3.1510 43.2800 17.9080 N.am 97 LEU97 -0.3025
+ 1540 CA 4.4500 43.8900 17.5970 C.3 97 LEU97 0.0996
+ 1541 C 5.0480 44.3570 18.9250 C.2 97 LEU97 0.2340
+ 1542 O 6.2480 44.0910 19.0890 O.2 97 LEU97 -0.2738
+ 1543 CB 4.2110 44.9440 16.5280 C.3 97 LEU97 -0.0236
+ 1544 CG 3.7870 44.5270 15.1240 C.3 97 LEU97 -0.0446
+ 1545 CD1 3.8300 45.7680 14.2560 C.3 97 LEU97 -0.0626
+ 1546 CD2 4.8110 43.5240 14.5890 C.3 97 LEU97 -0.0626
+ 1547 H 2.3880 43.7950 17.4930 H 97 LEU97 0.1495
+ 1548 HA 5.0510 43.1900 17.0160 H 97 LEU97 0.0594
+ 1549 HB2 3.4180 45.6170 16.8520 H 97 LEU97 0.0290
+ 1550 HB3 5.1270 45.5130 16.3670 H 97 LEU97 0.0290
+ 1551 HG 2.7590 44.1670 15.1460 H 97 LEU97 0.0296
+ 1552 HD11 3.5320 45.5110 13.2390 H 97 LEU97 0.0232
+ 1553 HD12 3.1460 46.5160 14.6570 H 97 LEU97 0.0232
+ 1554 HD13 4.8430 46.1710 14.2470 H 97 LEU97 0.0232
+ 1555 HD21 4.5250 43.2130 13.5840 H 97 LEU97 0.0232
+ 1556 HD22 5.7960 43.9910 14.5580 H 97 LEU97 0.0232
+ 1557 HD23 4.8430 42.6530 15.2430 H 97 LEU97 0.0232
+ 1558 N 4.2220 44.9390 19.8080 N.am 98 LYS98 -0.3025
+ 1559 CA 4.6970 45.3680 21.1370 C.3 98 LYS98 0.0994
+ 1560 C 5.2130 44.1480 21.9040 C.2 98 LYS98 0.2339
+ 1561 O 6.2110 44.1690 22.6400 O.2 98 LYS98 -0.2738
+ 1562 CB 3.6560 46.0090 22.0490 C.3 98 LYS98 -0.0258
+ 1563 CG 3.2410 47.4410 21.8460 C.3 98 LYS98 -0.0461
+ 1564 CD 2.3150 48.1270 22.8160 C.3 98 LYS98 -0.0126
+ 1565 CE 0.8350 47.9800 22.7730 C.3 98 LYS98 -0.0354
+ 1566 NZ 0.1240 48.7130 21.6740 N.4 98 LYS98 0.2185
+ 1567 H 3.2530 45.0910 19.5680 H 98 LYS98 0.1495
+ 1568 HA 5.5150 46.0790 21.0190 H 98 LYS98 0.0594
+ 1569 HB2 2.7190 45.4560 21.9770 H 98 LYS98 0.0288
+ 1570 HB3 4.0120 45.9870 23.0790 H 98 LYS98 0.0288
+ 1571 HG2 4.1240 48.0790 21.8460 H 98 LYS98 0.0268
+ 1572 HG3 2.7230 47.5380 20.8920 H 98 LYS98 0.0268
+ 1573 HD2 2.5490 47.8060 23.8310 H 98 LYS98 0.0317
+ 1574 HD3 2.4420 49.2070 22.7380 H 98 LYS98 0.0317
+ 1575 HE2 0.5770 46.9290 22.6460 H 98 LYS98 0.0813
+ 1576 HE3 0.4060 48.3490 23.7040 H 98 LYS98 0.0813
+ 1577 HZ1 -0.8690 48.5420 21.7420 H 98 LYS98 0.1994
+ 1578 HZ2 0.3010 49.7040 21.7600 H 98 LYS98 0.1994
+ 1579 HZ3 0.4600 48.3880 20.7790 H 98 LYS98 0.1994
+ 1580 N 4.5090 43.0510 21.6900 N.am 99 LEU99 -0.3025
+ 1581 CA 4.8230 41.7640 22.3320 C.3 99 LEU99 0.0997
+ 1582 C 6.1900 41.2530 21.9450 C.2 99 LEU99 0.2340
+ 1583 O 6.8010 40.5280 22.7710 O.2 99 LEU99 -0.2738
+ 1584 CB 3.6170 40.8390 22.1160 C.3 99 LEU99 -0.0236
+ 1585 CG 3.5100 39.4530 22.6580 C.3 99 LEU99 -0.0446
+ 1586 CD1 3.5170 39.3470 24.1830 C.3 99 LEU99 -0.0626
+ 1587 CD2 2.2030 38.7740 22.1940 C.3 99 LEU99 -0.0626
+ 1588 H 3.7170 43.0730 21.0630 H 99 LEU99 0.1495
+ 1589 HA 4.6060 41.8270 23.3980 H 99 LEU99 0.0594
+ 1590 HB2 2.7230 41.3050 22.5300 H 99 LEU99 0.0290
+ 1591 HB3 3.4760 40.6680 21.0490 H 99 LEU99 0.0290
+ 1592 HG 4.3470 38.8560 22.2970 H 99 LEU99 0.0296
+ 1593 HD11 3.4350 38.3000 24.4750 H 99 LEU99 0.0232
+ 1594 HD12 4.4470 39.7610 24.5720 H 99 LEU99 0.0232
+ 1595 HD13 2.6740 39.9050 24.5900 H 99 LEU99 0.0232
+ 1596 HD21 2.1520 37.7650 22.6040 H 99 LEU99 0.0232
+ 1597 HD22 1.3480 39.3520 22.5450 H 99 LEU99 0.0232
+ 1598 HD23 2.1850 38.7250 21.1050 H 99 LEU99 0.0232
+ 1599 N 6.6960 41.5950 20.7830 N.am 100 THR100 -0.3003
+ 1600 CA 7.9970 41.1690 20.2730 C.3 100 THR100 0.1252
+ 1601 C 9.1520 42.0540 20.7450 C.2 100 THR100 0.2365
+ 1602 O 9.9890 42.4730 19.9110 O.2 100 THR100 -0.2737
+ 1603 CB 8.0570 41.1980 18.6880 C.3 100 THR100 0.0792
+ 1604 OG1 8.0540 42.6250 18.3650 O.3 100 THR100 -0.3897
+ 1605 CG2 6.9180 40.4720 17.9810 C.3 100 THR100 -0.0367
+ 1606 H 6.1750 42.1990 20.1640 H 100 THR100 0.1496
+ 1607 HA 8.2090 40.1560 20.6160 H 100 THR100 0.0621
+ 1608 HB 8.9500 40.6740 18.3480 H 100 THR100 0.0614
+ 1609 HG1 8.0890 42.7380 17.4120 H 100 THR100 0.2099
+ 1610 HG21 7.0510 40.5500 16.9020 H 100 THR100 0.0255
+ 1611 HG22 6.9200 39.4210 18.2720 H 100 THR100 0.0255
+ 1612 HG23 5.9670 40.9250 18.2630 H 100 THR100 0.0255
+ 1613 N 9.2110 42.3200 22.0250 N.am 101 GLU101 -0.3024
+ 1614 CA 10.2470 43.1570 22.6420 C.3 101 GLU101 0.0998
+ 1615 C 10.4290 42.5830 24.0500 C.2 101 GLU101 0.2340
+ 1616 O 11.5210 42.2540 24.5190 O.2 101 GLU101 -0.2738
+ 1617 CB 9.7760 44.5790 22.8880 C.3 101 GLU101 -0.0201
+ 1618 CG 9.0910 45.2800 21.7220 C.3 101 GLU101 -0.0019
+ 1619 CD 10.0340 45.9670 20.7750 C.2 101 GLU101 0.0871
+ 1620 OE1 10.6720 46.9670 21.0790 O.co2 101 GLU101 -0.3090
+ 1621 OE2 10.0980 45.4050 19.6620 O.co2 101 GLU101 -0.8476
+ 1622 H 8.5160 41.9410 22.6520 H 101 GLU101 0.1495
+ 1623 HA 11.2000 42.9840 22.1420 H 101 GLU101 0.0595
+ 1624 HB2 9.0540 44.5870 23.7050 H 101 GLU101 0.0292
+ 1625 HB3 10.6290 45.2040 23.1510 H 101 GLU101 0.0292
+ 1626 HG2 8.5280 44.5510 21.1390 H 101 GLU101 0.0333
+ 1627 HG3 8.4110 46.0420 22.1040 H 101 GLU101 0.0333
+ 1628 N 9.2410 42.5080 24.6380 N.am 102 GLN102 -0.3025
+ 1629 CA 9.2080 41.9480 25.9980 C.3 102 GLN102 0.1001
+ 1630 C 9.9410 40.6130 25.9700 C.2 102 GLN102 0.2365
+ 1631 O 9.8550 39.8310 25.0230 O.2 102 GLN102 -0.2735
+ 1632 CB 7.7960 41.9300 26.5710 C.3 102 GLN102 -0.0177
+ 1633 CG 7.6940 43.2890 27.2860 C.3 102 GLN102 0.0259
+ 1634 CD 6.4430 43.4470 28.1000 C.2 102 GLN102 0.2106
+ 1635 OE1 6.0280 44.5790 28.3720 O.2 102 GLN102 -0.2760
+ 1636 NE2 5.8900 42.2860 28.4560 N.am 102 GLN102 -0.3293
+ 1637 H 8.4160 42.8280 24.1510 H 102 GLN102 0.1495
+ 1638 HA 9.5530 42.6990 26.7090 H 102 GLN102 0.0595
+ 1639 HB2 7.0750 41.8290 25.7600 H 102 GLN102 0.0292
+ 1640 HB3 7.6920 41.0880 27.2560 H 102 GLN102 0.0292
+ 1641 HG2 8.5400 43.4080 27.9630 H 102 GLN102 0.0359
+ 1642 HG3 7.7050 44.0900 26.5470 H 102 GLN102 0.0359
+ 1643 HE22 5.0430 42.2780 29.0070 H 102 GLN102 0.1449
+ 1644 HE21 6.3180 41.4150 28.1750 H 102 GLN102 0.1449
+ 1645 N 10.7210 40.4100 27.0110 N.am 103 PRO103 -0.2884
+ 1646 CA 11.5160 39.2430 27.3540 C.3 103 PRO103 0.1023
+ 1647 C 11.4080 37.9140 26.6240 C.2 103 PRO103 0.2342
+ 1648 O 12.4200 37.2800 26.2230 O.2 103 PRO103 -0.2738
+ 1649 CB 10.9080 39.0100 28.7890 C.3 103 PRO103 -0.0243
+ 1650 CG 10.4620 40.3580 29.3030 C.3 103 PRO103 -0.0350
+ 1651 CD 10.8570 41.3420 28.1890 C.3 103 PRO103 0.0156
+ 1652 HA 12.5680 39.4490 27.1570 H 103 PRO103 0.0597
+ 1653 HB2 10.0630 38.3250 28.7190 H 103 PRO103 0.0288
+ 1654 HB3 11.6690 38.5820 29.4410 H 103 PRO103 0.0288
+ 1655 HG2 9.3850 40.3450 29.4720 H 103 PRO103 0.0281
+ 1656 HG3 10.9730 40.5770 30.2400 H 103 PRO103 0.0281
+ 1657 HD3 11.8820 41.7070 28.2480 H 103 PRO103 0.0465
+ 1658 HD2 10.1780 42.1860 28.0660 H 103 PRO103 0.0465
+ 1659 N 10.1680 37.4450 26.4860 N.am 104 GLU104 -0.3025
+ 1660 CA 9.8940 36.1780 25.8060 C.3 104 GLU104 0.0998
+ 1661 C 9.9370 36.2540 24.2790 C.2 104 GLU104 0.2340
+ 1662 O 10.6200 35.3970 23.6680 O.2 104 GLU104 -0.2738
+ 1663 CB 8.5470 35.5360 26.1360 C.3 104 GLU104 -0.0201
+ 1664 CG 8.5680 34.0270 25.7920 C.3 104 GLU104 -0.0019
+ 1665 CD 7.2560 33.4060 26.1850 C.2 104 GLU104 0.0871
+ 1666 OE1 6.4930 34.1130 26.8300 O.co2 104 GLU104 -0.3090
+ 1667 OE2 7.0720 32.2370 25.8060 O.co2 104 GLU104 -0.8476
+ 1668 H 9.3870 37.9670 26.8560 H 104 GLU104 0.1495
+ 1669 HA 10.6090 35.4250 26.1370 H 104 GLU104 0.0595
+ 1670 HB2 8.3390 35.6540 27.1990 H 104 GLU104 0.0292
+ 1671 HB3 7.7610 36.0200 25.5560 H 104 GLU104 0.0292
+ 1672 HG2 8.7240 33.9000 24.7210 H 104 GLU104 0.0333
+ 1673 HG3 9.3780 33.5410 26.3360 H 104 GLU104 0.0333
+ 1674 N 9.2530 37.2040 23.6690 N.am 105 LEU105 -0.3025
+ 1675 CA 9.3030 37.2700 22.1930 C.3 105 LEU105 0.0996
+ 1676 C 10.2990 38.3040 21.7020 C.2 105 LEU105 0.2339
+ 1677 O 9.8510 39.1340 20.8730 O.2 105 LEU105 -0.2738
+ 1678 CB 7.8700 37.5500 21.6940 C.3 105 LEU105 -0.0236
+ 1679 CG 7.0090 36.3080 21.5370 C.3 105 LEU105 -0.0446
+ 1680 CD1 6.0130 36.5030 20.3980 C.3 105 LEU105 -0.0626
+ 1681 CD2 7.8920 35.1050 21.2500 C.3 105 LEU105 -0.0626
+ 1682 H 8.7120 37.8640 24.2100 H 105 LEU105 0.1495
+ 1683 HA 9.5290 36.2820 21.7920 H 105 LEU105 0.0594
+ 1684 HB2 7.3600 38.2040 22.4010 H 105 LEU105 0.0290
+ 1685 HB3 7.9130 38.0340 20.7180 H 105 LEU105 0.0290
+ 1686 HG 6.4760 36.1140 22.4680 H 105 LEU105 0.0296
+ 1687 HD11 5.4000 35.6080 20.2930 H 105 LEU105 0.0232
+ 1688 HD12 5.3720 37.3570 20.6170 H 105 LEU105 0.0232
+ 1689 HD13 6.5540 36.6840 19.4690 H 105 LEU105 0.0232
+ 1690 HD21 7.2710 34.2160 21.1380 H 105 LEU105 0.0232
+ 1691 HD22 8.4510 35.2750 20.3300 H 105 LEU105 0.0232
+ 1692 HD23 8.5880 34.9590 22.0760 H 105 LEU105 0.0232
+ 1693 N 11.5230 38.3110 22.1730 N.am 106 ALA106 -0.3027
+ 1694 CA 12.4560 39.3650 21.6830 C.3 106 ALA106 0.0966
+ 1695 C 13.7440 38.7170 21.1660 C.2 106 ALA106 0.2337
+ 1696 O 14.1170 38.9470 20.0030 O.2 106 ALA106 -0.2738
+ 1697 CB 12.7080 40.4400 22.7170 C.3 106 ALA106 -0.0381
+ 1698 H 11.8090 37.6150 22.8470 H 106 ALA106 0.1495
+ 1699 HA 11.9420 39.9980 20.9600 H 106 ALA106 0.0592
+ 1700 HB1 13.3940 41.1830 22.3100 H 106 ALA106 0.0252
+ 1701 HB2 11.7660 40.9210 22.9790 H 106 ALA106 0.0252
+ 1702 HB3 13.1460 39.9920 23.6090 H 106 ALA106 0.0252
+ 1703 N 14.3200 37.9230 22.0340 N.am 107 ASN107 -0.3020
+ 1704 CA 15.5390 37.1260 21.8390 C.3 107 ASN107 0.1076
+ 1705 C 15.1300 35.9410 20.9460 C.2 107 ASN107 0.2344
+ 1706 O 16.0290 35.2390 20.4610 O.2 107 ASN107 -0.2737
+ 1707 CB 16.0910 36.7040 23.1690 C.3 107 ASN107 0.0506
+ 1708 CG 17.1770 36.0590 23.9300 C.2 107 ASN107 0.2127
+ 1709 OD1 18.3160 35.6560 23.5710 O.2 107 ASN107 -0.2760
+ 1710 ND2 16.9420 35.8510 25.2690 N.am 107 ASN107 -0.3293
+ 1711 H 13.9230 37.8100 22.9560 H 107 ASN107 0.1495
+ 1712 HA 16.3170 37.7520 21.4010 H 107 ASN107 0.0599
+ 1713 HB2 16.2220 37.5810 23.8030 H 107 ASN107 0.0381
+ 1714 HB3 15.3990 36.0100 23.6470 H 107 ASN107 0.0381
+ 1715 HD22 17.6480 35.4130 25.8440 H 107 ASN107 0.1449
+ 1716 HD21 16.0630 36.1360 25.6780 H 107 ASN107 0.1449
+ 1717 N 13.8280 35.7370 20.7450 N.am 108 LYS108 -0.3025
+ 1718 CA 13.3250 34.6050 19.9730 C.3 108 LYS108 0.0994
+ 1719 C 12.8420 34.7720 18.5270 C.2 108 LYS108 0.2340
+ 1720 O 12.8260 33.7310 17.8700 O.2 108 LYS108 -0.2738
+ 1721 CB 12.0470 33.9620 20.5980 C.3 108 LYS108 -0.0258
+ 1722 CG 12.1860 33.1960 21.8920 C.3 108 LYS108 -0.0461
+ 1723 CD 10.8850 32.7790 22.5670 C.3 108 LYS108 -0.0126
+ 1724 CE 11.1860 32.1570 23.9290 C.3 108 LYS108 -0.0354
+ 1725 NZ 9.9940 31.4240 24.4610 N.4 108 LYS108 0.2185
+ 1726 H 13.1510 36.3780 21.1330 H 108 LYS108 0.1495
+ 1727 HA 14.1150 33.8630 19.8570 H 108 LYS108 0.0594
+ 1728 HB2 11.3160 34.7410 20.8130 H 108 LYS108 0.0288
+ 1729 HB3 11.6190 33.2470 19.8960 H 108 LYS108 0.0288
+ 1730 HG2 12.7410 32.2750 21.7120 H 108 LYS108 0.0268
+ 1731 HG3 12.7210 33.8060 22.6200 H 108 LYS108 0.0268
+ 1732 HD2 10.2490 33.6540 22.7030 H 108 LYS108 0.0317
+ 1733 HD3 10.3690 32.0490 21.9430 H 108 LYS108 0.0317
+ 1734 HE2 12.0130 31.4540 23.8330 H 108 LYS108 0.0813
+ 1735 HE3 11.4570 32.9420 24.6360 H 108 LYS108 0.0813
+ 1736 HZ1 10.2190 31.0230 25.3600 H 108 LYS108 0.1994
+ 1737 HZ2 9.2210 32.0660 24.5630 H 108 LYS108 0.1994
+ 1738 HZ3 9.7370 30.6880 23.8190 H 108 LYS108 0.1994
+ 1739 N 12.4460 35.9560 18.1560 N.am 109 VAL109 -0.3022
+ 1740 CA 11.8850 36.1000 16.7840 C.3 109 VAL109 0.1017
+ 1741 C 12.8600 36.6720 15.7560 C.2 109 VAL109 0.2342
+ 1742 O 13.5130 37.6870 16.0510 O.2 109 VAL109 -0.2738
+ 1743 CB 10.6630 37.0310 16.9050 C.3 109 VAL109 -0.0197
+ 1744 CG1 10.0810 37.4390 15.5310 C.3 109 VAL109 -0.0605
+ 1745 CG2 9.5740 36.4250 17.7460 C.3 109 VAL109 -0.0605
+ 1746 H 12.5250 36.7370 18.7910 H 109 VAL109 0.1495
+ 1747 HA 11.5540 35.1270 16.4220 H 109 VAL109 0.0597
+ 1748 HB 10.9330 37.9120 17.4870 H 109 VAL109 0.0318
+ 1749 HG11 9.2230 38.0940 15.6790 H 109 VAL109 0.0233
+ 1750 HG12 10.8430 37.9640 14.9540 H 109 VAL109 0.0233
+ 1751 HG13 9.7670 36.5470 14.9900 H 109 VAL109 0.0233
+ 1752 HG21 8.7320 37.1150 17.8040 H 109 VAL109 0.0233
+ 1753 HG22 9.2450 35.4890 17.2950 H 109 VAL109 0.0233
+ 1754 HG23 9.9540 36.2310 18.7490 H 109 VAL109 0.0233
+ 1755 N 12.7910 36.0130 14.6170 N.am 110 ASP110 -0.3021
+ 1756 CA 13.5590 36.4640 13.4520 C.3 110 ASP110 0.1045
+ 1757 C 12.6090 37.3090 12.6100 C.2 110 ASP110 0.2343
+ 1758 O 12.4630 38.5130 12.8800 O.2 110 ASP110 -0.2738
+ 1759 CB 14.1520 35.2950 12.7250 C.3 110 ASP110 0.0138
+ 1760 CG 15.0200 35.6500 11.5100 C.2 110 ASP110 0.0440
+ 1761 OD1 15.2900 34.7000 10.7590 O.co2 110 ASP110 -0.5497
+ 1762 OD2 15.3820 36.8290 11.3540 O.co2 110 ASP110 -0.5497
+ 1763 H 12.2070 35.1920 14.5430 H 110 ASP110 0.1495
+ 1764 HA 14.4580 36.9820 13.7870 H 110 ASP110 0.0598
+ 1765 HB2 14.7890 34.7290 13.4050 H 110 ASP110 0.0348
+ 1766 HB3 13.3530 34.6520 12.3560 H 110 ASP110 0.0348
+ 1767 N 11.9270 36.7010 11.6290 N.am 111 MET111 -0.3024
+ 1768 CA 11.0050 37.4510 10.7800 C.3 111 MET111 0.1002
+ 1769 C 9.5560 37.3850 11.3030 C.2 111 MET111 0.2340
+ 1770 O 9.2080 36.4130 11.9570 O.2 111 MET111 -0.2738
+ 1771 CB 10.9990 36.8450 9.3490 C.3 111 MET111 -0.0169
+ 1772 CG 12.4420 36.7990 8.9060 C.3 111 MET111 -0.0044
+ 1773 SD 12.3940 36.5620 7.1060 S.3 111 MET111 -0.1641
+ 1774 CE 11.7250 34.9420 6.9600 C.3 111 MET111 -0.0181
+ 1775 H 12.0470 35.7110 11.4690 H 111 MET111 0.1495
+ 1776 HA 11.2940 38.5020 10.7690 H 111 MET111 0.0595
+ 1777 HB2 10.5660 35.8450 9.3790 H 111 MET111 0.0296
+ 1778 HB3 10.4060 37.4780 8.6880 H 111 MET111 0.0296
+ 1779 HG2 12.9340 37.7350 9.1700 H 111 MET111 0.0377
+ 1780 HG3 12.9490 35.9710 9.4020 H 111 MET111 0.0377
+ 1781 HE1 11.6440 34.6750 5.9060 H 111 MET111 0.0340
+ 1782 HE2 12.3790 34.2310 7.4650 H 111 MET111 0.0340
+ 1783 HE3 10.7370 34.9140 7.4190 H 111 MET111 0.0340
+ 1784 N 8.7810 38.3920 10.9230 N.am 112 VAL112 -0.3022
+ 1785 CA 7.3480 38.4280 11.2530 C.3 112 VAL112 0.1017
+ 1786 C 6.5760 38.2510 9.9040 C.2 112 VAL112 0.2342
+ 1787 O 6.7510 39.0610 8.9890 O.2 112 VAL112 -0.2738
+ 1788 CB 6.8800 39.6510 12.0410 C.3 112 VAL112 -0.0197
+ 1789 CG1 5.3680 39.6750 12.2990 C.3 112 VAL112 -0.0605
+ 1790 CG2 7.5630 39.6960 13.4010 C.3 112 VAL112 -0.0605
+ 1791 H 9.1720 39.1580 10.3940 H 112 VAL112 0.1495
+ 1792 HA 7.1330 37.6880 12.0240 H 112 VAL112 0.0597
+ 1793 HB 7.1310 40.5570 11.4890 H 112 VAL112 0.0318
+ 1794 HG11 5.1090 40.5710 12.8630 H 112 VAL112 0.0233
+ 1795 HG12 4.8370 39.6790 11.3470 H 112 VAL112 0.0233
+ 1796 HG13 5.0820 38.7920 12.8700 H 112 VAL112 0.0233
+ 1797 HG21 7.2200 40.5720 13.9510 H 112 VAL112 0.0233
+ 1798 HG22 7.3150 38.7950 13.9620 H 112 VAL112 0.0233
+ 1799 HG23 8.6430 39.7530 13.2640 H 112 VAL112 0.0233
+ 1800 N 5.7010 37.2880 9.8760 N.am 113 TRP113 -0.3022
+ 1801 CA 4.8700 36.9690 8.6760 C.3 113 TRP113 0.1034
+ 1802 C 3.3930 37.0950 9.0610 C.2 113 TRP113 0.2343
+ 1803 O 2.9020 36.3740 9.9550 O.2 113 TRP113 -0.2738
+ 1804 CB 5.1990 35.5670 8.1580 C.3 113 TRP113 0.0013
+ 1805 CG 6.5300 35.3780 7.4940 C.ar 113 TRP113 -0.0201
+ 1806 CD1 7.7440 34.9510 8.0160 C.ar 113 TRP113 0.0060
+ 1807 CD2 6.8060 35.7470 6.1280 C.ar 113 TRP113 0.0029
+ 1808 NE1 8.7320 34.9790 7.0760 N.ar 113 TRP113 -0.3604
+ 1809 CE2 8.1800 35.4630 5.8970 C.ar 113 TRP113 0.0467
+ 1810 CE3 6.0170 36.2630 5.0970 C.ar 113 TRP113 -0.0523
+ 1811 CZ2 8.7460 35.6850 4.6450 C.ar 113 TRP113 -0.0378
+ 1812 CZ3 6.6240 36.4540 3.8460 C.ar 113 TRP113 -0.0611
+ 1813 CH2 7.9650 36.1960 3.6180 C.ar 113 TRP113 -0.0598
+ 1814 H 5.5570 36.7120 10.6930 H 113 TRP113 0.1495
+ 1815 HA 5.1380 37.6390 7.8590 H 113 TRP113 0.0598
+ 1816 HB2 5.1840 34.8600 8.9870 H 113 TRP113 0.0337
+ 1817 HB3 4.4580 35.2700 7.4150 H 113 TRP113 0.0337
+ 1818 HD1 7.8110 34.6510 9.0510 H 113 TRP113 0.0810
+ 1819 HE1 9.6650 34.6750 7.3150 H 113 TRP113 0.1653
+ 1820 HE3 4.9790 36.5000 5.2780 H 113 TRP113 0.0624
+ 1821 HZ2 9.7890 35.4600 4.4760 H 113 TRP113 0.0638
+ 1822 HZ3 6.0410 36.8160 3.0120 H 113 TRP113 0.0618
+ 1823 HH2 8.4040 36.3890 2.6500 H 113 TRP113 0.0618
+ 1824 N 2.6890 37.9520 8.3440 N.am 114 ILE114 -0.3022
+ 1825 CA 1.2620 38.1910 8.4810 C.3 114 ILE114 0.1020
+ 1826 C 0.6420 37.2310 7.4250 C.2 114 ILE114 0.2342
+ 1827 O 0.8740 37.4610 6.2450 O.2 114 ILE114 -0.2738
+ 1828 CB 0.8130 39.6650 8.2370 C.3 114 ILE114 -0.0171
+ 1829 CG1 1.2040 40.5080 9.4730 C.3 114 ILE114 -0.0512
+ 1830 CG2 -0.7540 39.7330 8.0520 C.3 114 ILE114 -0.0603
+ 1831 CD1 1.7360 41.9020 9.1720 C.3 114 ILE114 -0.0650
+ 1832 H 3.1420 38.5060 7.6320 H 114 ILE114 0.1495
+ 1833 HA 0.9530 37.9740 9.5040 H 114 ILE114 0.0597
+ 1834 HB 1.3250 40.0610 7.3600 H 114 ILE114 0.0321
+ 1835 HG12 0.3310 40.6430 10.1120 H 114 ILE114 0.0266
+ 1836 HG13 1.9860 39.9940 10.0310 H 114 ILE114 0.0266
+ 1837 HG21 -1.0560 40.7670 7.8820 H 114 ILE114 0.0233
+ 1838 HG22 -1.0460 39.1250 7.1960 H 114 ILE114 0.0233
+ 1839 HG23 -1.2430 39.3550 8.9500 H 114 ILE114 0.0233
+ 1840 HD11 1.9800 42.4080 10.1060 H 114 ILE114 0.0230
+ 1841 HD12 2.6320 41.8240 8.5570 H 114 ILE114 0.0230
+ 1842 HD13 0.9770 42.4730 8.6370 H 114 ILE114 0.0230
+ 1843 N -0.0570 36.2110 7.8480 N.am 115 VAL115 -0.3022
+ 1844 CA -0.6430 35.2590 6.8930 C.3 115 VAL115 0.1017
+ 1845 C -2.1350 35.3840 6.6430 C.2 115 VAL115 0.2340
+ 1846 O -2.6120 34.5470 5.8560 O.2 115 VAL115 -0.2738
+ 1847 CB -0.1250 33.8630 7.2420 C.3 115 VAL115 -0.0197
+ 1848 CG1 1.4140 33.8190 7.4340 C.3 115 VAL115 -0.0605
+ 1849 CG2 -0.7420 33.3960 8.5510 C.3 115 VAL115 -0.0605
+ 1850 H -0.1980 36.0720 8.8380 H 115 VAL115 0.1495
+ 1851 HA -0.0220 35.2120 5.9990 H 115 VAL115 0.0597
+ 1852 HB -0.3630 33.1740 6.4320 H 115 VAL115 0.0318
+ 1853 HG11 1.7210 32.8020 7.6800 H 115 VAL115 0.0233
+ 1854 HG12 1.9050 34.1340 6.5130 H 115 VAL115 0.0233
+ 1855 HG13 1.6990 34.4900 8.2440 H 115 VAL115 0.0233
+ 1856 HG21 -0.3690 32.4010 8.7940 H 115 VAL115 0.0233
+ 1857 HG22 -0.4730 34.0890 9.3480 H 115 VAL115 0.0233
+ 1858 HG23 -1.8270 33.3620 8.4500 H 115 VAL115 0.0233
+ 1859 N -2.8360 36.3660 7.1920 N.am 116 GLY116 -0.3052
+ 1860 CA -4.2480 36.5780 6.8490 C.3 116 GLY116 0.0882
+ 1861 C -5.0140 36.9120 8.1210 C.2 116 GLY116 0.2306
+ 1862 O -4.3740 36.8300 9.1950 O.2 116 GLY116 -0.2741
+ 1863 H -2.4000 36.9860 7.8600 H 116 GLY116 0.1492
+ 1864 HA2 -4.3310 37.4020 6.1400 H 116 GLY116 0.0558
+ 1865 HA3 -4.6530 35.6710 6.4000 H 116 GLY116 0.0558
+ 1866 N -6.2560 37.2830 8.0780 N.am 117 GLY117 -0.3054
+ 1867 CA -7.0580 37.4550 6.8360 C.3 117 GLY117 0.0882
+ 1868 C -7.1580 38.9040 6.4280 C.2 117 GLY117 0.2308
+ 1869 O -6.2920 39.7390 6.7150 O.2 117 GLY117 -0.2741
+ 1870 H -6.7540 37.4800 8.9340 H 117 GLY117 0.1492
+ 1871 HA2 -6.5900 36.9030 6.0210 H 117 GLY117 0.0558
+ 1872 HA3 -8.0670 37.0760 6.9990 H 117 GLY117 0.0558
+ 1873 N -8.2920 39.2350 5.7850 N.am 118 SER118 -0.3008
+ 1874 CA -8.4870 40.5750 5.2310 C.3 118 SER118 0.1226
+ 1875 C -8.2540 41.7570 6.1620 C.2 118 SER118 0.2363
+ 1876 O -7.5200 42.6810 5.7150 O.2 118 SER118 -0.2737
+ 1877 CB -9.8510 40.7460 4.5630 C.3 118 SER118 0.0711
+ 1878 OG -10.6960 39.9000 5.2790 O.3 118 SER118 -0.3927
+ 1879 H -9.0290 38.5530 5.6770 H 118 SER118 0.1496
+ 1880 HA -7.8980 40.6810 4.3200 H 118 SER118 0.0618
+ 1881 HB2 -10.1630 41.7880 4.6340 H 118 SER118 0.0580
+ 1882 HB3 -9.7810 40.4590 3.5140 H 118 SER118 0.0580
+ 1883 HG -11.5830 39.9510 4.9160 H 118 SER118 0.2095
+ 1884 N -8.8300 41.6090 7.3380 N.am 119 SER119 -0.3005
+ 1885 CA -8.6650 42.7090 8.3250 C.3 119 SER119 0.1226
+ 1886 C -7.2410 42.8630 8.8090 C.2 119 SER119 0.2362
+ 1887 O -6.8590 44.0190 8.9580 O.2 119 SER119 -0.2737
+ 1888 CB -9.7260 42.6830 9.4000 C.3 119 SER119 0.0711
+ 1889 OG -9.4080 41.9100 10.5290 O.3 119 SER119 -0.3927
+ 1890 H -9.3590 40.7720 7.5400 H 119 SER119 0.1496
+ 1891 HA -9.1780 43.6010 7.9650 H 119 SER119 0.0618
+ 1892 HB2 -9.9070 43.6970 9.7570 H 119 SER119 0.0580
+ 1893 HB3 -10.6490 42.2720 8.9910 H 119 SER119 0.0580
+ 1894 HG -10.1320 41.9490 11.1580 H 119 SER119 0.2095
+ 1895 N -6.4910 41.7780 8.9600 N.am 120 VAL120 -0.3022
+ 1896 CA -5.1010 41.8940 9.4220 C.3 120 VAL120 0.1017
+ 1897 C -4.2720 42.5510 8.3400 C.2 120 VAL120 0.2342
+ 1898 O -3.4300 43.3770 8.6020 O.2 120 VAL120 -0.2738
+ 1899 CB -4.6010 40.5170 9.8450 C.3 120 VAL120 -0.0197
+ 1900 CG1 -3.2140 40.4750 10.4460 C.3 120 VAL120 -0.0605
+ 1901 CG2 -5.6440 39.9820 10.7940 C.3 120 VAL120 -0.0605
+ 1902 H -6.8750 40.8660 8.7570 H 120 VAL120 0.1495
+ 1903 HA -5.0780 42.4170 10.3780 H 120 VAL120 0.0597
+ 1904 HB -4.6520 39.8350 8.9960 H 120 VAL120 0.0318
+ 1905 HG11 -2.9630 39.4480 10.7090 H 120 VAL120 0.0233
+ 1906 HG12 -2.4920 40.8510 9.7210 H 120 VAL120 0.0233
+ 1907 HG13 -3.1860 41.0960 11.3410 H 120 VAL120 0.0233
+ 1908 HG21 -5.3480 38.9910 11.1390 H 120 VAL120 0.0233
+ 1909 HG22 -5.7350 40.6520 11.6490 H 120 VAL120 0.0233
+ 1910 HG23 -6.6030 39.9160 10.2810 H 120 VAL120 0.0233
+ 1911 N -4.5200 42.0840 7.1100 N.am 121 TYR121 -0.3022
+ 1912 CA -3.7900 42.6120 5.9500 C.3 121 TYR121 0.1034
+ 1913 C -3.9970 44.1300 5.8850 C.2 121 TYR121 0.2343
+ 1914 O -2.9850 44.7730 5.6360 O.2 121 TYR121 -0.2738
+ 1915 CB -4.2580 42.0020 4.6410 C.3 121 TYR121 -0.0007
+ 1916 CG -3.8830 40.5550 4.4240 C.ar 121 TYR121 -0.0449
+ 1917 CD1 -4.8350 39.7100 3.8770 C.ar 121 TYR121 -0.0551
+ 1918 CD2 -2.5780 40.0950 4.6920 C.ar 121 TYR121 -0.0551
+ 1919 CE1 -4.4980 38.3620 3.5810 C.ar 121 TYR121 -0.0199
+ 1920 CE2 -2.1970 38.7890 4.3960 C.ar 121 TYR121 -0.0199
+ 1921 CZ -3.2110 37.9390 3.8760 C.ar 121 TYR121 0.1169
+ 1922 OH -2.8200 36.6920 3.5570 O.3 121 TYR121 -0.5068
+ 1923 H -5.2140 41.3630 6.9740 H 121 TYR121 0.1495
+ 1924 HA -2.7300 42.3810 6.0520 H 121 TYR121 0.0598
+ 1925 HB2 -5.3460 42.0480 4.5870 H 121 TYR121 0.0336
+ 1926 HB3 -3.8290 42.5580 3.8070 H 121 TYR121 0.0336
+ 1927 HD1 -5.8310 40.0760 3.6760 H 121 TYR121 0.0621
+ 1928 HD2 -1.8510 40.7600 5.1350 H 121 TYR121 0.0621
+ 1929 HE1 -5.2340 37.7050 3.1410 H 121 TYR121 0.0654
+ 1930 HE2 -1.1780 38.4720 4.5650 H 121 TYR121 0.0654
+ 1931 HH -1.9080 36.5630 3.8280 H 121 TYR121 0.2921
+ 1932 N -5.2510 44.4840 6.1000 N.am 122 LYS122 -0.3025
+ 1933 CA -5.5860 45.9520 6.1070 C.3 122 LYS122 0.0994
+ 1934 C -4.7760 46.6820 7.1640 C.2 122 LYS122 0.2339
+ 1935 O -4.1040 47.7000 6.8860 O.2 122 LYS122 -0.2738
+ 1936 CB -7.0160 46.1880 6.5360 C.3 122 LYS122 -0.0258
+ 1937 CG -8.0840 46.2630 5.4520 C.3 122 LYS122 -0.0461
+ 1938 CD -7.9820 45.1280 4.4430 C.3 122 LYS122 -0.0126
+ 1939 CE -9.3480 44.9470 3.7680 C.3 122 LYS122 -0.0354
+ 1940 NZ -10.3430 44.7110 4.8550 N.4 122 LYS122 0.2185
+ 1941 H -5.9560 43.7770 6.2540 H 122 LYS122 0.1495
+ 1942 HA -5.2690 46.4020 5.1660 H 122 LYS122 0.0594
+ 1943 HB2 -7.3370 45.3800 7.1940 H 122 LYS122 0.0288
+ 1944 HB3 -7.0850 47.1370 7.0670 H 122 LYS122 0.0288
+ 1945 HG2 -9.0720 46.2130 5.9100 H 122 LYS122 0.0268
+ 1946 HG3 -7.9840 47.2020 4.9070 H 122 LYS122 0.0268
+ 1947 HD2 -7.2290 45.3730 3.6940 H 122 LYS122 0.0317
+ 1948 HD3 -7.6980 44.2090 4.9560 H 122 LYS122 0.0317
+ 1949 HE2 -9.5980 45.8470 3.2060 H 122 LYS122 0.0813
+ 1950 HE3 -9.3090 44.0940 3.0900 H 122 LYS122 0.0813
+ 1951 HZ1 -11.2600 44.5860 4.4510 H 122 LYS122 0.1994
+ 1952 HZ2 -10.0870 43.8820 5.3720 H 122 LYS122 0.1994
+ 1953 HZ3 -10.3560 45.5050 5.4790 H 122 LYS122 0.1994
+ 1954 N -4.8490 46.1190 8.3600 N.am 123 GLU123 -0.3025
+ 1955 CA -4.1630 46.6580 9.5450 C.3 123 GLU123 0.0997
+ 1956 C -2.6960 46.9250 9.2030 C.2 123 GLU123 0.2339
+ 1957 O -2.1490 48.0180 9.4090 O.2 123 GLU123 -0.2738
+ 1958 CB -4.0970 45.7550 10.7770 C.3 123 GLU123 -0.0209
+ 1959 CG -5.0990 45.8720 11.8810 C.3 123 GLU123 -0.0111
+ 1960 CD -5.0670 45.2090 13.2140 C.2 123 GLU123 0.0418
+ 1961 OE1 -5.7270 44.2070 13.5350 O.co2 123 GLU123 -0.5498
+ 1962 OE2 -4.3590 45.7800 14.0640 O.co2 123 GLU123 -0.5498
+ 1963 H -5.3950 45.2790 8.4900 H 123 GLU123 0.1495
+ 1964 HA -4.6160 47.6090 9.8260 H 123 GLU123 0.0595
+ 1965 HB2 -4.1850 44.7130 10.4690 H 123 GLU123 0.0291
+ 1966 HB3 -3.1450 45.9040 11.2870 H 123 GLU123 0.0291
+ 1967 HG2 -5.1740 46.9130 12.1950 H 123 GLU123 0.0325
+ 1968 HG3 -6.0710 45.5280 11.5280 H 123 GLU123 0.0325
+ 1969 N -2.0800 45.8600 8.6940 N.am 124 ALA124 -0.3027
+ 1970 CA -0.6660 45.9080 8.3400 C.3 124 ALA124 0.0966
+ 1971 C -0.2760 46.9080 7.2720 C.2 124 ALA124 0.2337
+ 1972 O 0.7720 47.5860 7.4430 O.2 124 ALA124 -0.2738
+ 1973 CB -0.1740 44.4890 8.0600 C.3 124 ALA124 -0.0381
+ 1974 H -2.5930 45.0020 8.5480 H 124 ALA124 0.1495
+ 1975 HA -0.0660 45.9890 9.2470 H 124 ALA124 0.0592
+ 1976 HB1 0.8830 44.5160 7.7940 H 124 ALA124 0.0252
+ 1977 HB2 -0.3090 43.8750 8.9500 H 124 ALA124 0.0252
+ 1978 HB3 -0.7450 44.0620 7.2350 H 124 ALA124 0.0252
+ 1979 N -0.9930 47.0460 6.1820 N.am 125 MET125 -0.3025
+ 1980 CA -0.6300 47.9230 5.0660 C.3 125 MET125 0.1002
+ 1981 C -0.6060 49.4300 5.2720 C.2 125 MET125 0.2340
+ 1982 O -0.0950 50.2770 4.5270 O.2 125 MET125 -0.2738
+ 1983 CB -1.7160 47.7520 4.0070 C.3 125 MET125 -0.0169
+ 1984 CG -1.2400 46.8240 2.9120 C.3 125 MET125 -0.0044
+ 1985 SD -2.8380 46.5470 2.0300 S.3 125 MET125 -0.1641
+ 1986 CE -2.5070 44.9180 1.3680 C.3 125 MET125 -0.0181
+ 1987 H -1.8540 46.5290 6.0750 H 125 MET125 0.1495
+ 1988 HA 0.4060 47.7400 4.7820 H 125 MET125 0.0595
+ 1989 HB2 -2.6100 47.3300 4.4670 H 125 MET125 0.0296
+ 1990 HB3 -1.9560 48.7220 3.5720 H 125 MET125 0.0296
+ 1991 HG2 -0.4810 47.3270 2.3130 H 125 MET125 0.0377
+ 1992 HG3 -0.8140 45.9250 3.3570 H 125 MET125 0.0377
+ 1993 HE1 -3.3690 44.5760 0.7960 H 125 MET125 0.0340
+ 1994 HE2 -1.6330 44.9600 0.7180 H 125 MET125 0.0340
+ 1995 HE3 -2.3170 44.2240 2.1870 H 125 MET125 0.0340
+ 1996 N -1.2780 49.7260 6.3320 N.am 126 ASN126 -0.3020
+ 1997 CA -1.5950 51.0760 6.8430 C.3 126 ASN126 0.1076
+ 1998 C -0.8570 51.2110 8.1530 C.2 126 ASN126 0.2344
+ 1999 O -1.3050 51.9120 9.0630 O.2 126 ASN126 -0.2737
+ 2000 CB -3.0830 50.8060 6.7780 C.3 126 ASN126 0.0506
+ 2001 CG -4.2560 51.6320 7.0880 C.2 126 ASN126 0.2127
+ 2002 OD1 -4.2270 52.8680 6.8970 O.2 126 ASN126 -0.2760
+ 2003 ND2 -5.2930 50.9250 7.5530 N.am 126 ASN126 -0.3293
+ 2004 H -1.6520 48.9910 6.9140 H 126 ASN126 0.1495
+ 2005 HA -1.3330 51.8200 6.0910 H 126 ASN126 0.0599
+ 2006 HB2 -3.3630 50.5570 5.7550 H 126 ASN126 0.0381
+ 2007 HB3 -3.3310 49.9720 7.4350 H 126 ASN126 0.0381
+ 2008 HD22 -6.1540 51.3930 7.7990 H 126 ASN126 0.1449
+ 2009 HD21 -5.2150 49.9240 7.6580 H 126 ASN126 0.1449
+ 2010 N 0.2460 50.5020 8.2550 N.am 127 HIS127 -0.3021
+ 2011 CA 1.1210 50.4650 9.4430 C.3 127 HIS127 0.1050
+ 2012 C 2.4470 51.0620 8.9650 C.2 127 HIS127 0.2369
+ 2013 O 2.9060 50.7660 7.8590 O.2 127 HIS127 -0.2735
+ 2014 CB 1.3280 49.0890 10.0860 C.3 127 HIS127 0.0160
+ 2015 CG 2.3480 49.0490 11.1830 C.ar 127 HIS127 0.0375
+ 2016 ND1 2.0220 49.0510 12.5270 N.ar 127 HIS127 -0.3481
+ 2017 CD2 3.6980 49.0100 11.1080 C.ar 127 HIS127 0.0485
+ 2018 CE1 3.1480 48.9970 13.2290 C.ar 127 HIS127 0.0935
+ 2019 NE2 4.1730 48.9890 12.3970 N.ar 127 HIS127 -0.2440
+ 2020 H 0.5500 49.9270 7.4820 H 127 HIS127 0.1495
+ 2021 HA 0.6480 51.0100 10.2600 H 127 HIS127 0.0598
+ 2022 HB2 0.3890 48.7460 10.5210 H 127 HIS127 0.0351
+ 2023 HB3 1.6580 48.3790 9.3280 H 127 HIS127 0.0351
+ 2024 HD1 1.0540 49.0900 12.8120 H 127 HIS127 0.1665
+ 2025 HD2 4.1850 49.0010 10.1440 H 127 HIS127 0.0848
+ 2026 HE1 3.1110 48.9680 14.3080 H 127 HIS127 0.1027
+ 2027 N 2.9710 51.9400 9.8040 N.am 128 PRO128 -0.2884
+ 2028 CA 4.2080 52.6630 9.4800 C.3 128 PRO128 0.1023
+ 2029 C 5.4040 51.7470 9.3510 C.2 128 PRO128 0.2340
+ 2030 O 5.5120 50.7950 10.1310 O.2 128 PRO128 -0.2738
+ 2031 CB 4.3270 53.6650 10.6460 C.3 128 PRO128 -0.0243
+ 2032 CG 3.7040 52.8920 11.8000 C.3 128 PRO128 -0.0350
+ 2033 CD 2.4430 52.3540 11.1200 C.3 128 PRO128 0.0156
+ 2034 HA 4.0720 53.2200 8.5530 H 128 PRO128 0.0597
+ 2035 HB2 5.3770 53.9060 10.8130 H 128 PRO128 0.0288
+ 2036 HB3 3.7810 54.5760 10.4000 H 128 PRO128 0.0288
+ 2037 HG2 4.3920 52.1140 12.1300 H 128 PRO128 0.0281
+ 2038 HG3 3.5020 53.5730 12.6270 H 128 PRO128 0.0281
+ 2039 HD3 1.6720 53.1120 10.9810 H 128 PRO128 0.0465
+ 2040 HD2 2.0150 51.4900 11.6280 H 128 PRO128 0.0465
+ 2041 N 6.2550 52.0750 8.3980 N.am 129 GLY129 -0.3052
+ 2042 CA 7.4770 51.3010 8.2130 C.3 129 GLY129 0.0882
+ 2043 C 7.5430 50.5810 6.8870 C.2 129 GLY129 0.2308
+ 2044 O 6.6940 50.6860 5.9980 O.2 129 GLY129 -0.2741
+ 2045 H 6.0600 52.8620 7.7960 H 129 GLY129 0.1492
+ 2046 HA2 8.3400 51.9650 8.2650 H 129 GLY129 0.0558
+ 2047 HA3 7.5520 50.5470 8.9960 H 129 GLY129 0.0558
+ 2048 N 8.6230 49.8570 6.8200 N.am 130 HIS130 -0.3023
+ 2049 CA 8.9980 49.0530 5.6500 C.3 130 HIS130 0.1047
+ 2050 C 8.3170 47.6850 5.6820 C.2 130 HIS130 0.2343
+ 2051 O 8.7610 46.7570 6.3880 O.2 130 HIS130 -0.2738
+ 2052 CB 10.5330 48.8730 5.5100 C.3 130 HIS130 0.0160
+ 2053 CG 10.9630 47.9260 4.4180 C.ar 130 HIS130 0.0375
+ 2054 ND1 10.9810 48.1970 3.0710 N.ar 130 HIS130 -0.3481
+ 2055 CD2 11.4370 46.6500 4.5380 C.ar 130 HIS130 0.0485
+ 2056 CE1 11.4100 47.1410 2.4080 C.ar 130 HIS130 0.0935
+ 2057 NE2 11.6850 46.1830 3.2660 N.ar 130 HIS130 -0.2440
+ 2058 H 9.2600 49.8270 7.6030 H 130 HIS130 0.1495
+ 2059 HA 8.7570 49.6010 4.7390 H 130 HIS130 0.0598
+ 2060 HB2 10.9940 49.8360 5.2890 H 130 HIS130 0.0351
+ 2061 HB3 10.9400 48.4820 6.4420 H 130 HIS130 0.0351
+ 2062 HD1 10.6890 49.1030 2.7340 H 130 HIS130 0.1665
+ 2063 HD2 11.5490 46.2050 5.5160 H 130 HIS130 0.0848
+ 2064 HE1 11.4830 47.1730 1.3310 H 130 HIS130 0.1027
+ 2065 N 7.3130 47.5180 4.8690 N.am 131 LEU131 -0.3025
+ 2066 CA 6.5510 46.2940 4.6860 C.3 131 LEU131 0.0996
+ 2067 C 6.7770 45.6230 3.3320 C.2 131 LEU131 0.2340
+ 2068 O 6.8120 46.3690 2.3320 O.2 131 LEU131 -0.2738
+ 2069 CB 5.0680 46.7730 4.7870 C.3 131 LEU131 -0.0236
+ 2070 CG 4.0620 45.6330 4.5970 C.3 131 LEU131 -0.0446
+ 2071 CD1 4.2180 44.6200 5.7290 C.3 131 LEU131 -0.0626
+ 2072 CD2 2.6380 46.1690 4.5870 C.3 131 LEU131 -0.0626
+ 2073 H 6.9990 48.2840 4.2910 H 131 LEU131 0.1495
+ 2074 HA 6.8480 45.5640 5.4390 H 131 LEU131 0.0594
+ 2075 HB2 4.8930 47.2110 5.7700 H 131 LEU131 0.0290
+ 2076 HB3 4.8740 47.5200 4.0170 H 131 LEU131 0.0290
+ 2077 HG 4.2360 45.1500 3.6350 H 131 LEU131 0.0296
+ 2078 HD11 3.5020 43.8090 5.5930 H 131 LEU131 0.0232
+ 2079 HD12 5.2300 44.2160 5.7190 H 131 LEU131 0.0232
+ 2080 HD13 4.0330 45.1110 6.6850 H 131 LEU131 0.0232
+ 2081 HD21 1.9390 45.3430 4.4510 H 131 LEU131 0.0232
+ 2082 HD22 2.4300 46.6680 5.5340 H 131 LEU131 0.0232
+ 2083 HD23 2.5230 46.8800 3.7690 H 131 LEU131 0.0232
+ 2084 N 6.8930 44.3170 3.2720 N.am 132 LYS132 -0.3025
+ 2085 CA 6.9970 43.6290 1.9730 C.3 132 LYS132 0.0994
+ 2086 C 5.7170 42.8010 1.8330 C.2 132 LYS132 0.2339
+ 2087 O 5.2110 42.3380 2.8760 O.2 132 LYS132 -0.2738
+ 2088 CB 8.1740 42.6920 1.8710 C.3 132 LYS132 -0.0258
+ 2089 CG 9.4900 43.5030 1.6560 C.3 132 LYS132 -0.0461
+ 2090 CD 10.5570 42.3690 1.5490 C.3 132 LYS132 -0.0126
+ 2091 CE 11.8110 42.8480 2.2760 C.3 132 LYS132 -0.0354
+ 2092 NZ 11.7720 42.2790 3.6410 N.4 132 LYS132 0.2185
+ 2093 H 6.9120 43.7720 4.1220 H 132 LYS132 0.1495
+ 2094 HA 7.0540 44.3680 1.1740 H 132 LYS132 0.0594
+ 2095 HB2 8.2580 42.1120 2.7900 H 132 LYS132 0.0288
+ 2096 HB3 8.0290 42.0160 1.0280 H 132 LYS132 0.0288
+ 2097 HG2 9.4070 44.0970 0.7460 H 132 LYS132 0.0268
+ 2098 HG3 9.6530 44.1640 2.5070 H 132 LYS132 0.0268
+ 2099 HD2 10.1710 41.4610 2.0130 H 132 LYS132 0.0317
+ 2100 HD3 10.7770 42.1740 0.4990 H 132 LYS132 0.0317
+ 2101 HE2 12.6960 42.5010 1.7420 H 132 LYS132 0.0813
+ 2102 HE3 11.8150 43.9370 2.3160 H 132 LYS132 0.0813
+ 2103 HZ1 12.5900 42.5760 4.1540 H 132 LYS132 0.1994
+ 2104 HZ2 10.9420 42.6010 4.1170 H 132 LYS132 0.1994
+ 2105 HZ3 11.7580 41.2710 3.5860 H 132 LYS132 0.1994
+ 2106 N 5.2140 42.6670 0.6440 N.am 133 LEU133 -0.3025
+ 2107 CA 4.0020 41.8890 0.3660 C.3 133 LEU133 0.0996
+ 2108 C 4.4590 40.7730 -0.6110 C.2 133 LEU133 0.2340
+ 2109 O 4.9500 41.0960 -1.7230 O.2 133 LEU133 -0.2738
+ 2110 CB 2.9740 42.8130 -0.2820 C.3 133 LEU133 -0.0236
+ 2111 CG 1.8030 43.4870 0.3850 C.3 133 LEU133 -0.0446
+ 2112 CD1 2.0910 44.0190 1.7750 C.3 133 LEU133 -0.0626
+ 2113 CD2 1.2210 44.5440 -0.5320 C.3 133 LEU133 -0.0626
+ 2114 H 5.6600 43.1110 -0.1460 H 133 LEU133 0.1495
+ 2115 HA 3.6210 41.4640 1.2950 H 133 LEU133 0.0594
+ 2116 HB2 3.4800 43.6840 -0.6990 H 133 LEU133 0.0290
+ 2117 HB3 2.4550 42.2790 -1.0780 H 133 LEU133 0.0290
+ 2118 HG 0.9370 42.8250 0.3560 H 133 LEU133 0.0296
+ 2119 HD11 1.1930 44.4870 2.1790 H 133 LEU133 0.0232
+ 2120 HD12 2.3940 43.1970 2.4240 H 133 LEU133 0.0232
+ 2121 HD13 2.8930 44.7560 1.7240 H 133 LEU133 0.0232
+ 2122 HD21 0.3750 45.0260 -0.0410 H 133 LEU133 0.0232
+ 2123 HD22 1.9830 45.2900 -0.7570 H 133 LEU133 0.0232
+ 2124 HD23 0.8860 44.0770 -1.4580 H 133 LEU133 0.0232
+ 2125 N 4.3090 39.5710 -0.2290 N.am 134 PHE134 -0.3022
+ 2126 CA 4.6400 38.3930 -1.0350 C.3 134 PHE134 0.1034
+ 2127 C 3.2960 37.9610 -1.5970 C.2 134 PHE134 0.2343
+ 2128 O 2.4850 37.4320 -0.8290 O.2 134 PHE134 -0.2738
+ 2129 CB 5.3240 37.2990 -0.2120 C.3 134 PHE134 -0.0007
+ 2130 CG 6.7410 37.6990 0.1250 C.ar 134 PHE134 -0.0451
+ 2131 CD1 6.9990 38.5850 1.1920 C.ar 134 PHE134 -0.0585
+ 2132 CD2 7.7560 37.1830 -0.6670 C.ar 134 PHE134 -0.0585
+ 2133 CE1 8.3130 38.9730 1.4420 C.ar 134 PHE134 -0.0615
+ 2134 CE2 9.1070 37.5710 -0.3940 C.ar 134 PHE134 -0.0615
+ 2135 CZ 9.3590 38.4300 0.6840 C.ar 134 PHE134 -0.0617
+ 2136 H 3.9380 39.3760 0.6900 H 134 PHE134 0.1495
+ 2137 HA 5.3750 38.6650 -1.7920 H 134 PHE134 0.0598
+ 2138 HB2 4.7710 37.1410 0.7140 H 134 PHE134 0.0336
+ 2139 HB3 5.3450 36.3720 -0.7850 H 134 PHE134 0.0336
+ 2140 HD1 6.1840 38.9510 1.7990 H 134 PHE134 0.0620
+ 2141 HD2 7.5200 36.5020 -1.4720 H 134 PHE134 0.0620
+ 2142 HE1 8.5250 39.6920 2.2200 H 134 PHE134 0.0618
+ 2143 HE2 9.9110 37.2020 -1.0140 H 134 PHE134 0.0618
+ 2144 HZ 10.3830 38.6710 0.9260 H 134 PHE134 0.0618
+ 2145 N 3.0560 38.1590 -2.8650 N.am 135 VAL135 -0.3022
+ 2146 CA 1.7680 37.8810 -3.4730 C.3 135 VAL135 0.1017
+ 2147 C 1.7550 36.7830 -4.5320 C.2 135 VAL135 0.2343
+ 2148 O 2.4980 36.9400 -5.4790 O.2 135 VAL135 -0.2738
+ 2149 CB 1.2840 39.2560 -4.0400 C.3 135 VAL135 -0.0197
+ 2150 CG1 -0.1640 39.1110 -4.5680 C.3 135 VAL135 -0.0605
+ 2151 CG2 1.2580 40.4160 -3.0760 C.3 135 VAL135 -0.0605
+ 2152 H 3.7830 38.5200 -3.4660 H 135 VAL135 0.1495
+ 2153 HA 1.0420 37.6440 -2.6950 H 135 VAL135 0.0597
+ 2154 HB 1.9410 39.5660 -4.8530 H 135 VAL135 0.0318
+ 2155 HG11 -0.5040 40.0680 -4.9640 H 135 VAL135 0.0233
+ 2156 HG12 -0.1900 38.3610 -5.3590 H 135 VAL135 0.0233
+ 2157 HG13 -0.8190 38.8020 -3.7540 H 135 VAL135 0.0233
+ 2158 HG21 0.9050 41.3090 -3.5910 H 135 VAL135 0.0233
+ 2159 HG22 0.5880 40.1860 -2.2480 H 135 VAL135 0.0233
+ 2160 HG23 2.2630 40.5920 -2.6920 H 135 VAL135 0.0233
+ 2161 N 0.9630 35.7590 -4.4020 N.am 136 THR136 -0.3003
+ 2162 CA 0.7560 34.6930 -5.3400 C.3 136 THR136 0.1252
+ 2163 C -0.4710 35.1010 -6.1920 C.2 136 THR136 0.2365
+ 2164 O -1.5940 35.0400 -5.6840 O.2 136 THR136 -0.2737
+ 2165 CB 0.5900 33.2580 -4.7400 C.3 136 THR136 0.0792
+ 2166 OG1 1.7370 33.0110 -3.9010 O.3 136 THR136 -0.3897
+ 2167 CG2 0.5000 32.1540 -5.8820 C.3 136 THR136 -0.0367
+ 2168 H 0.4070 35.6530 -3.5650 H 136 THR136 0.1496
+ 2169 HA 1.6740 34.5190 -5.9010 H 136 THR136 0.0621
+ 2170 HB -0.3340 33.2090 -4.1650 H 136 THR136 0.0614
+ 2171 HG1 1.6680 32.1350 -3.5140 H 136 THR136 0.2099
+ 2172 HG21 0.3850 31.1700 -5.4280 H 136 THR136 0.0255
+ 2173 HG22 -0.3580 32.3610 -6.5210 H 136 THR136 0.0255
+ 2174 HG23 1.4110 32.1740 -6.4800 H 136 THR136 0.0255
+ 2175 N -0.2560 35.4530 -7.4360 N.am 137 ARG137 -0.3024
+ 2176 CA -1.4090 35.8340 -8.3220 C.3 137 ARG137 0.0995
+ 2177 C -1.9760 34.6100 -9.0080 C.2 137 ARG137 0.2340
+ 2178 O -1.2800 34.1010 -9.8760 O.2 137 ARG137 -0.2738
+ 2179 CB -0.8230 36.7350 -9.4360 C.3 137 ARG137 -0.0231
+ 2180 CG -0.2820 38.0170 -8.8760 C.3 137 ARG137 -0.0201
+ 2181 CD -1.4730 38.8410 -8.4760 C.3 137 ARG137 0.0646
+ 2182 NE -0.9970 40.2180 -8.3790 N.pl3 137 ARG137 -0.2787
+ 2183 CZ -1.7790 41.1560 -7.8810 C.cat 137 ARG137 0.3410
+ 2184 NH1 -1.2930 42.3610 -7.5730 N.pl3 137 ARG137 -0.2919
+ 2185 NH2 -3.0570 40.8560 -7.5990 N.pl3 137 ARG137 -0.2919
+ 2186 H 0.6860 35.4690 -7.8010 H 137 ARG137 0.1495
+ 2187 HA -2.2240 36.2220 -7.7110 H 137 ARG137 0.0594
+ 2188 HB2 -0.0120 36.2090 -9.9400 H 137 ARG137 0.0289
+ 2189 HB3 -1.6040 36.9760 -10.1580 H 137 ARG137 0.0289
+ 2190 HG2 0.3490 37.8000 -8.0140 H 137 ARG137 0.0296
+ 2191 HG3 0.3070 38.5270 -9.6380 H 137 ARG137 0.0296
+ 2192 HD2 -2.2520 38.7470 -9.2330 H 137 ARG137 0.0655
+ 2193 HD3 -1.8540 38.4880 -7.5180 H 137 ARG137 0.0655
+ 2194 HE -0.0660 40.4510 -8.6940 H 137 ARG137 0.2578
+ 2195 HH12 -1.9040 43.0700 -7.1920 H 137 ARG137 0.2545
+ 2196 HH11 -0.3150 42.5640 -7.7210 H 137 ARG137 0.2545
+ 2197 HH22 -3.6690 41.5630 -7.2170 H 137 ARG137 0.2545
+ 2198 HH21 -3.4060 39.9240 -7.7690 H 137 ARG137 0.2545
+ 2199 N -3.1460 34.0770 -8.6550 N.am 138 ILE138 -0.3022
+ 2200 CA -3.7460 32.8970 -9.2970 C.3 138 ILE138 0.1020
+ 2201 C -4.5190 33.4400 -10.4990 C.2 138 ILE138 0.2342
+ 2202 O -5.3850 34.2680 -10.2110 O.2 138 ILE138 -0.2738
+ 2203 CB -4.6180 32.1910 -8.2240 C.3 138 ILE138 -0.0171
+ 2204 CG1 -3.5740 31.6970 -7.1740 C.3 138 ILE138 -0.0512
+ 2205 CG2 -5.5250 31.1160 -8.8800 C.3 138 ILE138 -0.0603
+ 2206 CD1 -4.1010 31.0690 -5.8980 C.3 138 ILE138 -0.0650
+ 2207 H -3.6800 34.4860 -7.9020 H 138 ILE138 0.1495
+ 2208 HA -2.9610 32.1890 -9.5630 H 138 ILE138 0.0597
+ 2209 HB -5.3960 32.8730 -7.8810 H 138 ILE138 0.0321
+ 2210 HG12 -2.9360 30.9360 -7.6250 H 138 ILE138 0.0266
+ 2211 HG13 -2.9610 32.5370 -6.8470 H 138 ILE138 0.0266
+ 2212 HG21 -6.1290 30.6320 -8.1120 H 138 ILE138 0.0233
+ 2213 HG22 -6.1800 31.5900 -9.6120 H 138 ILE138 0.0233
+ 2214 HG23 -4.9040 30.3710 -9.3770 H 138 ILE138 0.0233
+ 2215 HD11 -3.2640 30.7740 -5.2650 H 138 ILE138 0.0230
+ 2216 HD12 -4.7210 31.7910 -5.3670 H 138 ILE138 0.0230
+ 2217 HD13 -4.6970 30.1900 -6.1440 H 138 ILE138 0.0230
+ 2218 N -4.0560 33.0970 -11.6920 N.am 139 MET139 -0.3024
+ 2219 CA -4.6900 33.7200 -12.9140 C.3 139 MET139 0.1002
+ 2220 C -5.9890 33.1170 -13.3780 C.2 139 MET139 0.2340
+ 2221 O -6.1760 32.5710 -14.4730 O.2 139 MET139 -0.2738
+ 2222 CB -3.5300 33.6540 -13.9480 C.3 139 MET139 -0.0169
+ 2223 CG -2.3880 34.5630 -13.4800 C.3 139 MET139 -0.0044
+ 2224 SD -0.9030 34.2460 -14.5640 S.3 139 MET139 -0.1641
+ 2225 CE -1.6660 34.3290 -16.1720 C.3 139 MET139 -0.0181
+ 2226 H -3.2980 32.4340 -11.7680 H 139 MET139 0.1495
+ 2227 HA -4.8060 34.7920 -12.7570 H 139 MET139 0.0595
+ 2228 HB2 -3.1720 32.6280 -14.0280 H 139 MET139 0.0296
+ 2229 HB3 -3.8900 33.9890 -14.9210 H 139 MET139 0.0296
+ 2230 HG2 -2.6950 35.6050 -13.5640 H 139 MET139 0.0377
+ 2231 HG3 -2.1460 34.3380 -12.4410 H 139 MET139 0.0377
+ 2232 HE1 -0.9130 34.1600 -16.9410 H 139 MET139 0.0340
+ 2233 HE2 -2.4390 33.5650 -16.2480 H 139 MET139 0.0340
+ 2234 HE3 -2.1130 35.3130 -16.3120 H 139 MET139 0.0340
+ 2235 N -7.0200 33.2260 -12.5660 N.am 140 GLN140 -0.3025
+ 2236 CA -8.3710 32.7370 -12.7900 C.3 140 GLN140 0.0999
+ 2237 C -9.2340 33.4010 -11.6740 C.2 140 GLN140 0.2340
+ 2238 O -8.7680 33.7100 -10.5940 O.2 140 GLN140 -0.2738
+ 2239 CB -8.5590 31.2490 -12.6560 C.3 140 GLN140 -0.0177
+ 2240 CG -8.1560 30.3420 -13.7810 C.3 140 GLN140 0.0259
+ 2241 CD -8.6160 28.9000 -13.5880 C.2 140 GLN140 0.2106
+ 2242 OE1 -9.5880 28.5510 -12.9560 O.2 140 GLN140 -0.2760
+ 2243 NE2 -7.7850 28.0530 -14.1850 N.am 140 GLN140 -0.3293
+ 2244 H -6.9150 33.6920 -11.6760 H 140 GLN140 0.1495
+ 2245 HA -8.7210 33.0710 -13.7670 H 140 GLN140 0.0595
+ 2246 HB2 -7.9850 30.8850 -11.8040 H 140 GLN140 0.0292
+ 2247 HB3 -9.6150 31.0280 -12.5030 H 140 GLN140 0.0292
+ 2248 HG2 -8.5910 30.7030 -14.7130 H 140 GLN140 0.0359
+ 2249 HG3 -7.0700 30.3310 -13.8680 H 140 GLN140 0.0359
+ 2250 HE22 -7.9610 27.0590 -14.1430 H 140 GLN140 0.1449
+ 2251 HE21 -6.9780 28.4030 -14.6810 H 140 GLN140 0.1449
+ 2252 N -10.4890 33.5080 -12.0620 N.am 141 ASP141 -0.3021
+ 2253 CA -11.5050 34.0480 -11.1890 C.3 141 ASP141 0.1045
+ 2254 C -12.0750 32.8770 -10.3640 C.2 141 ASP141 0.2343
+ 2255 O -12.3450 31.7810 -10.9130 O.2 141 ASP141 -0.2738
+ 2256 CB -12.7060 34.6860 -11.9090 C.3 141 ASP141 0.0138
+ 2257 CG -12.3620 36.0030 -12.5260 C.2 141 ASP141 0.0440
+ 2258 OD1 -13.0650 36.3360 -13.5040 O.co2 141 ASP141 -0.5497
+ 2259 OD2 -11.3840 36.6580 -12.1670 O.co2 141 ASP141 -0.5497
+ 2260 H -10.7580 33.2090 -12.9880 H 141 ASP141 0.1495
+ 2261 HA -11.0530 34.7670 -10.5060 H 141 ASP141 0.0598
+ 2262 HB2 -13.0500 34.0210 -12.7020 H 141 ASP141 0.0348
+ 2263 HB3 -13.5140 34.8480 -11.1950 H 141 ASP141 0.0348
+ 2264 N -12.3830 33.2070 -9.0890 N.am 142 PHE142 -0.3022
+ 2265 CA -13.0040 32.1590 -8.2710 C.3 142 PHE142 0.1034
+ 2266 C -14.0250 32.8130 -7.3080 C.2 142 PHE142 0.2343
+ 2267 O -13.6910 33.8780 -6.7670 O.2 142 PHE142 -0.2738
+ 2268 CB -12.0720 31.2340 -7.4390 C.3 142 PHE142 -0.0007
+ 2269 CG -11.1020 30.3620 -8.1510 C.ar 142 PHE142 -0.0451
+ 2270 CD1 -11.4740 29.0300 -8.4340 C.ar 142 PHE142 -0.0585
+ 2271 CD2 -9.8630 30.8500 -8.5820 C.ar 142 PHE142 -0.0585
+ 2272 CE1 -10.6840 28.1550 -9.1440 C.ar 142 PHE142 -0.0615
+ 2273 CE2 -9.0370 29.9390 -9.2750 C.ar 142 PHE142 -0.0615
+ 2274 CZ -9.4230 28.6310 -9.5390 C.ar 142 PHE142 -0.0617
+ 2275 H -12.1840 34.1360 -8.7460 H 142 PHE142 0.1495
+ 2276 HA -13.4540 31.4090 -8.9210 H 142 PHE142 0.0598
+ 2277 HB2 -11.4570 31.8400 -6.7740 H 142 PHE142 0.0336
+ 2278 HB3 -12.6760 30.5450 -6.8480 H 142 PHE142 0.0336
+ 2279 HD1 -12.4230 28.6490 -8.0880 H 142 PHE142 0.0620
+ 2280 HD2 -9.5850 31.8740 -8.3790 H 142 PHE142 0.0620
+ 2281 HE1 -11.0450 27.1620 -9.3690 H 142 PHE142 0.0618
+ 2282 HE2 -8.0630 30.2500 -9.6230 H 142 PHE142 0.0618
+ 2283 HZ -8.7370 27.9770 -10.0560 H 142 PHE142 0.0618
+ 2284 N -15.1430 32.1700 -7.1560 N.am 143 GLU143 -0.3025
+ 2285 CA -16.1630 32.6960 -6.1960 C.3 143 GLU143 0.0997
+ 2286 C -15.5370 32.7430 -4.8160 C.2 143 GLU143 0.2340
+ 2287 O -14.9780 31.7010 -4.3890 O.2 143 GLU143 -0.2738
+ 2288 CB -17.3630 31.7380 -6.1890 C.3 143 GLU143 -0.0209
+ 2289 CG -18.7540 32.3410 -6.1960 C.3 143 GLU143 -0.0111
+ 2290 CD -19.8280 31.3980 -6.6980 C.2 143 GLU143 0.0418
+ 2291 OE1 -20.5110 31.4860 -7.6850 O.co2 143 GLU143 -0.5498
+ 2292 OE2 -19.8970 30.4290 -5.9360 O.co2 143 GLU143 -0.5498
+ 2293 H -15.3160 31.3260 -7.6830 H 143 GLU143 0.1495
+ 2294 HA -16.4560 33.7030 -6.4920 H 143 GLU143 0.0595
+ 2295 HB2 -17.3260 31.1020 -7.0730 H 143 GLU143 0.0291
+ 2296 HB3 -17.3280 31.1170 -5.2940 H 143 GLU143 0.0291
+ 2297 HG2 -19.0290 32.6330 -5.1830 H 143 GLU143 0.0325
+ 2298 HG3 -18.7670 33.2180 -6.8430 H 143 GLU143 0.0325
+ 2299 N -15.6010 33.9070 -4.1680 N.am 144 SER144 -0.3006
+ 2300 CA -14.9730 34.0710 -2.8400 C.3 144 SER144 0.1226
+ 2301 C -15.8680 34.8270 -1.8530 C.2 144 SER144 0.2362
+ 2302 O -16.8630 35.4190 -2.2910 O.2 144 SER144 -0.2737
+ 2303 CB -13.6920 34.9520 -3.0960 C.3 144 SER144 0.0711
+ 2304 OG -12.8000 34.1520 -3.8380 O.3 144 SER144 -0.3927
+ 2305 H -16.0830 34.6910 -4.5840 H 144 SER144 0.1496
+ 2306 HA -14.8090 33.0910 -2.3920 H 144 SER144 0.0618
+ 2307 HB2 -13.9710 35.8460 -3.6540 H 144 SER144 0.0580
+ 2308 HB3 -13.2530 35.2420 -2.1410 H 144 SER144 0.0580
+ 2309 HG -11.9990 34.6490 -4.0200 H 144 SER144 0.2095
+ 2310 N -15.5420 34.7320 -0.5630 N.am 145 ASP145 -0.3020
+ 2311 CA -16.3740 35.4950 0.4020 C.3 145 ASP145 0.1052
+ 2312 C -15.4300 36.3070 1.3060 C.2 145 ASP145 0.2344
+ 2313 O -15.9260 37.0170 2.1710 O.2 145 ASP145 -0.2737
+ 2314 CB -17.4060 34.6720 1.1420 C.3 145 ASP145 0.0230
+ 2315 CG -16.7400 33.5570 1.9160 C.2 145 ASP145 0.0893
+ 2316 OD1 -15.6110 33.6540 2.3490 O.co2 145 ASP145 -0.3089
+ 2317 OD2 -17.3840 32.5530 2.1120 O.co2 145 ASP145 -0.8475
+ 2318 H -14.7590 34.1600 -0.2810 H 145 ASP145 0.1495
+ 2319 HA -17.1520 36.0360 -0.1370 H 145 ASP145 0.0598
+ 2320 HB2 -17.9490 35.3100 1.8390 H 145 ASP145 0.0356
+ 2321 HB3 -18.1050 34.2380 0.4280 H 145 ASP145 0.0356
+ 2322 N -14.1530 36.2570 1.0550 N.am 146 THR146 -0.3003
+ 2323 CA -13.1030 36.9620 1.7270 C.3 146 THR146 0.1252
+ 2324 C -12.1080 37.5460 0.6990 C.2 146 THR146 0.2365
+ 2325 O -11.7940 36.6590 -0.0740 O.2 146 THR146 -0.2737
+ 2326 CB -12.2220 36.1860 2.7860 C.3 146 THR146 0.0792
+ 2327 OG1 -13.0560 35.2510 3.4510 O.3 146 THR146 -0.3897
+ 2328 CG2 -11.7740 37.3740 3.6850 C.3 146 THR146 -0.0367
+ 2329 H -13.8070 35.6690 0.3100 H 146 THR146 0.1496
+ 2330 HA -13.5320 37.7510 2.3440 H 146 THR146 0.0621
+ 2331 HB -11.4200 35.6550 2.2730 H 146 THR146 0.0614
+ 2332 HG1 -12.5410 34.7670 4.1000 H 146 THR146 0.2099
+ 2333 HG21 -11.1400 37.0020 4.4900 H 146 THR146 0.0255
+ 2334 HG22 -11.2160 38.0930 3.0860 H 146 THR146 0.0255
+ 2335 HG23 -12.6520 37.8600 4.1100 H 146 THR146 0.0255
+ 2336 N -11.7250 38.8050 0.8890 N.am 147 PHE147 -0.3021
+ 2337 CA -10.8530 39.3480 -0.1890 C.3 147 PHE147 0.1034
+ 2338 C -9.6340 40.0760 0.3500 C.2 147 PHE147 0.2343
+ 2339 O -9.6030 40.4740 1.5040 O.2 147 PHE147 -0.2738
+ 2340 CB -11.7280 40.3560 -0.9870 C.3 147 PHE147 -0.0007
+ 2341 CG -12.8570 39.7010 -1.6900 C.ar 147 PHE147 -0.0451
+ 2342 CD1 -14.0620 39.4010 -1.0170 C.ar 147 PHE147 -0.0585
+ 2343 CD2 -12.7420 39.3490 -3.0330 C.ar 147 PHE147 -0.0585
+ 2344 CE1 -15.0620 38.6920 -1.6700 C.ar 147 PHE147 -0.0615
+ 2345 CE2 -13.7680 38.6920 -3.7340 C.ar 147 PHE147 -0.0615
+ 2346 CZ -14.9310 38.3300 -2.9980 C.ar 147 PHE147 -0.0617
+ 2347 H -12.0280 39.3060 1.7120 H 147 PHE147 0.1495
+ 2348 HA -10.4880 38.5290 -0.8090 H 147 PHE147 0.0598
+ 2349 HB2 -12.1440 41.0960 -0.3040 H 147 PHE147 0.0336
+ 2350 HB3 -11.1140 40.8570 -1.7360 H 147 PHE147 0.0336
+ 2351 HD1 -14.2050 39.7230 0.0040 H 147 PHE147 0.0620
+ 2352 HD2 -11.8380 39.5800 -3.5760 H 147 PHE147 0.0620
+ 2353 HE1 -15.9610 38.4140 -1.1400 H 147 PHE147 0.0618
+ 2354 HE2 -13.6540 38.4820 -4.7870 H 147 PHE147 0.0618
+ 2355 HZ -15.7150 37.7680 -3.4840 H 147 PHE147 0.0618
+ 2356 N -8.6620 40.2630 -0.4980 N.am 148 PHE148 -0.3021
+ 2357 CA -7.4470 41.0330 -0.2380 C.3 148 PHE148 0.1036
+ 2358 C -7.7250 42.4500 -0.7570 C.2 148 PHE148 0.2368
+ 2359 O -8.2530 42.5830 -1.8620 O.2 148 PHE148 -0.2735
+ 2360 CB -6.2540 40.4430 -0.9640 C.3 148 PHE148 -0.0007
+ 2361 CG -4.9080 41.0140 -0.6140 C.ar 148 PHE148 -0.0451
+ 2362 CD1 -4.3370 40.7690 0.6320 C.ar 148 PHE148 -0.0585
+ 2363 CD2 -4.2610 41.7640 -1.5870 C.ar 148 PHE148 -0.0585
+ 2364 CE1 -3.0850 41.2990 0.9320 C.ar 148 PHE148 -0.0615
+ 2365 CE2 -2.9850 42.2920 -1.3260 C.ar 148 PHE148 -0.0615
+ 2366 CZ -2.4200 42.0520 -0.0710 C.ar 148 PHE148 -0.0617
+ 2367 H -8.7140 39.8590 -1.4220 H 148 PHE148 0.1495
+ 2368 HA -7.2480 41.0470 0.8340 H 148 PHE148 0.0598
+ 2369 HB2 -6.1900 39.3760 -0.7510 H 148 PHE148 0.0336
+ 2370 HB3 -6.3710 40.5920 -2.0370 H 148 PHE148 0.0336
+ 2371 HD1 -4.8650 40.1710 1.3600 H 148 PHE148 0.0620
+ 2372 HD2 -4.7380 41.9400 -2.5400 H 148 PHE148 0.0620
+ 2373 HE1 -2.6470 41.1320 1.9050 H 148 PHE148 0.0618
+ 2374 HE2 -2.4720 42.8640 -2.0850 H 148 PHE148 0.0618
+ 2375 HZ -1.4400 42.4630 0.1230 H 148 PHE148 0.0618
+ 2376 N -7.2870 43.4630 -0.0300 N.am 149 PRO149 -0.2884
+ 2377 CA -7.4870 44.8510 -0.5060 C.3 149 PRO149 0.1023
+ 2378 C -6.6590 45.1380 -1.7330 C.2 149 PRO149 0.2342
+ 2379 O -5.6330 44.5110 -2.0860 O.2 149 PRO149 -0.2738
+ 2380 CB -7.1920 45.6610 0.7510 C.3 149 PRO149 -0.0243
+ 2381 CG -6.2020 44.8300 1.5390 C.3 149 PRO149 -0.0350
+ 2382 CD -6.6270 43.3690 1.2860 C.3 149 PRO149 0.0156
+ 2383 HA -8.5520 45.0370 -0.6480 H 149 PRO149 0.0597
+ 2384 HB2 -6.7700 46.6260 0.4710 H 149 PRO149 0.0288
+ 2385 HB3 -8.1160 45.8170 1.3080 H 149 PRO149 0.0288
+ 2386 HG2 -5.1930 45.0260 1.1770 H 149 PRO149 0.0281
+ 2387 HG3 -6.2660 45.0930 2.5950 H 149 PRO149 0.0281
+ 2388 HD3 -7.3380 42.9980 2.0240 H 149 PRO149 0.0465
+ 2389 HD2 -5.7810 42.6840 1.2210 H 149 PRO149 0.0465
+ 2390 N -7.0820 46.1300 -2.5110 N.am 150 GLU150 -0.3025
+ 2391 CA -6.3090 46.5250 -3.7130 C.3 150 GLU150 0.0998
+ 2392 C -4.9560 47.0650 -3.2220 C.2 150 GLU150 0.2340
+ 2393 O -4.9040 47.5770 -2.0880 O.2 150 GLU150 -0.2738
+ 2394 CB -6.9080 47.7160 -4.4380 C.3 150 GLU150 -0.0201
+ 2395 CG -8.0710 47.5390 -5.4030 C.3 150 GLU150 -0.0019
+ 2396 CD -8.3850 48.8790 -6.0670 C.2 150 GLU150 0.0871
+ 2397 OE1 -8.3370 49.9200 -5.4040 O.co2 150 GLU150 -0.3090
+ 2398 OE2 -8.6310 48.6820 -7.2840 O.co2 150 GLU150 -0.8476
+ 2399 H -7.9360 46.6200 -2.2850 H 150 GLU150 0.1495
+ 2400 HA -6.0530 45.6360 -4.2900 H 150 GLU150 0.0595
+ 2401 HB2 -7.2890 48.4310 -3.7090 H 150 GLU150 0.0292
+ 2402 HB3 -6.1420 48.1930 -5.0490 H 150 GLU150 0.0292
+ 2403 HG2 -7.8030 46.8080 -6.1660 H 150 GLU150 0.0333
+ 2404 HG3 -8.9470 47.1890 -4.8570 H 150 GLU150 0.0333
+ 2405 N -3.9370 46.9240 -4.0560 N.am 151 ILE151 -0.3022
+ 2406 CA -2.5950 47.4240 -3.6800 C.3 151 ILE151 0.1020
+ 2407 C -2.3760 48.7590 -4.4110 C.2 151 ILE151 0.2342
+ 2408 O -2.3750 48.6380 -5.6600 O.2 151 ILE151 -0.2738
+ 2409 CB -1.4480 46.4390 -4.1300 C.3 151 ILE151 -0.0171
+ 2410 CG1 -1.5220 45.1480 -3.2570 C.3 151 ILE151 -0.0512
+ 2411 CG2 -0.0260 47.0300 -4.1110 C.3 151 ILE151 -0.0603
+ 2412 CD1 -1.1290 43.8990 -4.0570 C.3 151 ILE151 -0.0650
+ 2413 H -4.0750 46.4750 -4.9500 H 151 ILE151 0.1495
+ 2414 HA -2.5610 47.6020 -2.6050 H 151 ILE151 0.0597
+ 2415 HB -1.5270 46.2540 -5.2010 H 151 ILE151 0.0321
+ 2416 HG12 -0.8410 45.2410 -2.4110 H 151 ILE151 0.0266
+ 2417 HG13 -2.5400 45.0140 -2.8910 H 151 ILE151 0.0266
+ 2418 HG21 0.6870 46.2730 -4.4370 H 151 ILE151 0.0233
+ 2419 HG22 0.0210 47.8860 -4.7840 H 151 ILE151 0.0233
+ 2420 HG23 0.2220 47.3500 -3.0990 H 151 ILE151 0.0233
+ 2421 HD11 -1.1930 43.0210 -3.4150 H 151 ILE151 0.0230
+ 2422 HD12 -1.8070 43.7800 -4.9030 H 151 ILE151 0.0230
+ 2423 HD13 -0.1080 44.0080 -4.4230 H 151 ILE151 0.0230
+ 2424 N -2.1750 49.8360 -3.7110 N.am 152 ASP152 -0.3021
+ 2425 CA -1.9020 51.1420 -4.3870 C.3 152 ASP152 0.1045
+ 2426 C -0.5650 50.8620 -5.1150 C.2 152 ASP152 0.2343
+ 2427 O 0.4200 50.7160 -4.3680 O.2 152 ASP152 -0.2738
+ 2428 CB -1.7540 52.2570 -3.3890 C.3 152 ASP152 0.0138
+ 2429 CG -2.0120 53.6560 -3.9390 C.2 152 ASP152 0.0440
+ 2430 OD1 -2.5630 53.7710 -5.0570 O.co2 152 ASP152 -0.5497
+ 2431 OD2 -1.6500 54.5650 -3.1560 O.co2 152 ASP152 -0.5497
+ 2432 H -2.2030 49.7950 -2.7020 H 152 ASP152 0.1495
+ 2433 HA -2.7080 51.3650 -5.0870 H 152 ASP152 0.0598
+ 2434 HB2 -2.4590 52.1090 -2.5710 H 152 ASP152 0.0348
+ 2435 HB3 -0.7380 52.2600 -2.9950 H 152 ASP152 0.0348
+ 2436 N -0.6510 50.7720 -6.4150 N.am 153 LEU153 -0.3025
+ 2437 CA 0.4930 50.4280 -7.2530 C.3 153 LEU153 0.0996
+ 2438 C 1.4100 51.6310 -7.3200 C.2 153 LEU153 0.2340
+ 2439 O 2.6220 51.5540 -7.5980 O.2 153 LEU153 -0.2738
+ 2440 CB -0.0440 49.9180 -8.5810 C.3 153 LEU153 -0.0236
+ 2441 CG -0.0200 48.4030 -8.6920 C.3 153 LEU153 -0.0446
+ 2442 CD1 -0.0600 48.0080 -10.1650 C.3 153 LEU153 -0.0626
+ 2443 CD2 1.2600 47.9040 -8.0100 C.3 153 LEU153 -0.0626
+ 2444 H -1.5330 50.9430 -6.8760 H 153 LEU153 0.1495
+ 2445 HA 0.9540 49.5120 -6.8820 H 153 LEU153 0.0594
+ 2446 HB2 -1.0780 50.2410 -8.7040 H 153 LEU153 0.0290
+ 2447 HB3 0.5600 50.3180 -9.3950 H 153 LEU153 0.0290
+ 2448 HG -0.8740 47.9860 -8.1590 H 153 LEU153 0.0296
+ 2449 HD11 -0.0430 46.9220 -10.2510 H 153 LEU153 0.0232
+ 2450 HD12 -0.9720 48.3940 -10.6210 H 153 LEU153 0.0232
+ 2451 HD13 0.8060 48.4260 -10.6770 H 153 LEU153 0.0232
+ 2452 HD21 1.3060 46.8170 -8.0730 H 153 LEU153 0.0232
+ 2453 HD22 2.1290 48.3340 -8.5080 H 153 LEU153 0.0232
+ 2454 HD23 1.2560 48.2060 -6.9630 H 153 LEU153 0.0232
+ 2455 N 0.7290 52.7350 -7.0300 N.am 154 GLU154 -0.3025
+ 2456 CA 1.5560 53.9520 -7.0400 C.3 154 GLU154 0.0998
+ 2457 C 2.4260 53.8560 -5.7850 C.2 154 GLU154 0.2340
+ 2458 O 3.6550 54.0650 -5.8560 O.2 154 GLU154 -0.2738
+ 2459 CB 0.7680 55.2530 -7.0200 C.3 154 GLU154 -0.0201
+ 2460 CG -0.0410 55.4930 -8.3100 C.3 154 GLU154 -0.0019
+ 2461 CD -0.7950 56.7980 -8.2820 C.2 154 GLU154 0.0871
+ 2462 OE1 -0.8740 57.4930 -7.2750 O.co2 154 GLU154 -0.3090
+ 2463 OE2 -1.2980 57.0650 -9.4020 O.co2 154 GLU154 -0.8476
+ 2464 H -0.2600 52.6810 -6.8310 H 154 GLU154 0.1495
+ 2465 HA 2.1540 53.9780 -7.9510 H 154 GLU154 0.0595
+ 2466 HB2 0.0640 55.2390 -6.1880 H 154 GLU154 0.0292
+ 2467 HB3 1.4540 56.0920 -6.9010 H 154 GLU154 0.0292
+ 2468 HG2 0.6350 55.5140 -9.1650 H 154 GLU154 0.0333
+ 2469 HG3 -0.7660 54.6890 -8.4400 H 154 GLU154 0.0333
+ 2470 N 1.7970 53.5520 -4.6620 N.am 155 LYS155 -0.3025
+ 2471 CA 2.5410 53.4750 -3.4020 C.3 155 LYS155 0.0994
+ 2472 C 3.5300 52.3350 -3.2660 C.2 155 LYS155 0.2340
+ 2473 O 4.7440 52.5790 -3.0930 O.2 155 LYS155 -0.2738
+ 2474 CB 1.6180 53.4740 -2.1910 C.3 155 LYS155 -0.0258
+ 2475 CG 2.4980 53.2430 -0.9560 C.3 155 LYS155 -0.0461
+ 2476 CD 1.7040 53.3650 0.3230 C.3 155 LYS155 -0.0126
+ 2477 CE 0.8670 54.6210 0.4980 C.3 155 LYS155 -0.0354
+ 2478 NZ -0.2100 54.3310 1.4980 N.4 155 LYS155 0.2185
+ 2479 H 0.8030 53.3730 -4.6720 H 155 LYS155 0.1495
+ 2480 HA 3.0290 54.4300 -3.2090 H 155 LYS155 0.0594
+ 2481 HB2 1.1050 54.4330 -2.1240 H 155 LYS155 0.0288
+ 2482 HB3 0.8830 52.6760 -2.2940 H 155 LYS155 0.0288
+ 2483 HG2 2.9300 52.2430 -0.9990 H 155 LYS155 0.0268
+ 2484 HG3 3.2980 53.9830 -0.9360 H 155 LYS155 0.0268
+ 2485 HD2 1.0030 52.5340 0.3970 H 155 LYS155 0.0317
+ 2486 HD3 2.3820 53.3440 1.1760 H 155 LYS155 0.0317
+ 2487 HE2 1.5000 55.4330 0.8550 H 155 LYS155 0.0813
+ 2488 HE3 0.4240 54.8990 -0.4580 H 155 LYS155 0.0813
+ 2489 HZ1 -0.7790 55.1550 1.6290 H 155 LYS155 0.1994
+ 2490 HZ2 -0.7870 53.5740 1.1620 H 155 LYS155 0.1994
+ 2491 HZ3 0.2090 54.0680 2.3790 H 155 LYS155 0.1994
+ 2492 N 3.1200 51.0920 -3.2970 N.am 156 TYR156 -0.3022
+ 2493 CA 4.0180 49.9290 -3.2270 C.3 156 TYR156 0.1034
+ 2494 C 4.6890 49.7640 -4.5880 C.2 156 TYR156 0.2343
+ 2495 O 4.0130 50.0400 -5.6120 O.2 156 TYR156 -0.2738
+ 2496 CB 3.2050 48.6120 -3.0620 C.3 156 TYR156 -0.0007
+ 2497 CG 2.6370 48.5270 -1.6700 C.ar 156 TYR156 -0.0449
+ 2498 CD1 1.4590 49.2100 -1.3630 C.ar 156 TYR156 -0.0551
+ 2499 CD2 3.2910 47.7930 -0.6810 C.ar 156 TYR156 -0.0551
+ 2500 CE1 0.9300 49.1390 -0.0780 C.ar 156 TYR156 -0.0199
+ 2501 CE2 2.7700 47.7130 0.6060 C.ar 156 TYR156 -0.0199
+ 2502 CZ 1.6040 48.4030 0.8930 C.ar 156 TYR156 0.1169
+ 2503 OH 1.0830 48.3120 2.1580 O.3 156 TYR156 -0.5068
+ 2504 H 2.1340 50.8870 -3.3730 H 156 TYR156 0.1495
+ 2505 HA 4.8440 50.1470 -2.5500 H 156 TYR156 0.0598
+ 2506 HB2 2.3880 48.5960 -3.7830 H 156 TYR156 0.0336
+ 2507 HB3 3.8590 47.7570 -3.2350 H 156 TYR156 0.0336
+ 2508 HD1 0.9590 49.7930 -2.1230 H 156 TYR156 0.0621
+ 2509 HD2 4.2130 47.2790 -0.9110 H 156 TYR156 0.0621
+ 2510 HE1 0.0080 49.6510 0.1550 H 156 TYR156 0.0654
+ 2511 HE2 3.2740 47.1220 1.3570 H 156 TYR156 0.0654
+ 2512 HH 1.6610 47.7750 2.7050 H 156 TYR156 0.2921
+ 2513 N 5.8950 49.2980 -4.5360 N.am 157 LYS157 -0.3025
+ 2514 CA 6.6690 49.0460 -5.7680 C.3 157 LYS157 0.0994
+ 2515 C 6.9380 47.5620 -5.8950 C.2 157 LYS157 0.2339
+ 2516 O 7.2290 46.8870 -4.8960 O.2 157 LYS157 -0.2738
+ 2517 CB 7.9730 49.8430 -5.7590 C.3 157 LYS157 -0.0258
+ 2518 CG 9.1790 49.0290 -6.2050 C.3 157 LYS157 -0.0461
+ 2519 CD 10.3660 49.8630 -6.6540 C.3 157 LYS157 -0.0126
+ 2520 CE 11.3820 48.9610 -7.3910 C.3 157 LYS157 -0.0354
+ 2521 NZ 12.3180 48.3330 -6.4030 N.4 157 LYS157 0.2185
+ 2522 H 6.3220 49.1000 -3.6420 H 157 LYS157 0.1495
+ 2523 HA 6.1210 49.4320 -6.6270 H 157 LYS157 0.0594
+ 2524 HB2 7.8840 50.6940 -6.4340 H 157 LYS157 0.0288
+ 2525 HB3 8.1740 50.2010 -4.7490 H 157 LYS157 0.0288
+ 2526 HG2 9.5220 48.4050 -5.3800 H 157 LYS157 0.0268
+ 2527 HG3 8.8990 48.3950 -7.0460 H 157 LYS157 0.0268
+ 2528 HD2 10.0240 50.6490 -7.3270 H 157 LYS157 0.0317
+ 2529 HD3 10.8450 50.3130 -5.7840 H 157 LYS157 0.0317
+ 2530 HE2 10.8490 48.1770 -7.9290 H 157 LYS157 0.0813
+ 2531 HE3 11.9550 49.5610 -8.0980 H 157 LYS157 0.0813
+ 2532 HZ1 12.9790 47.7450 -6.8910 H 157 LYS157 0.1994
+ 2533 HZ2 12.8160 49.0560 -5.9040 H 157 LYS157 0.1994
+ 2534 HZ3 11.7910 47.7740 -5.7480 H 157 LYS157 0.1994
+ 2535 N 6.8650 47.0950 -7.1320 N.am 158 LEU158 -0.3025
+ 2536 CA 7.1200 45.7120 -7.4980 C.3 158 LEU158 0.0996
+ 2537 C 8.6030 45.4220 -7.6690 C.2 158 LEU158 0.2340
+ 2538 O 9.2130 46.1190 -8.5310 O.2 158 LEU158 -0.2738
+ 2539 CB 6.2940 45.4760 -8.7560 C.3 158 LEU158 -0.0236
+ 2540 CG 6.3150 44.0520 -9.2940 C.3 158 LEU158 -0.0446
+ 2541 CD1 5.6490 43.0960 -8.3310 C.3 158 LEU158 -0.0626
+ 2542 CD2 5.5820 44.1100 -10.6430 C.3 158 LEU158 -0.0626
+ 2543 H 6.6190 47.7140 -7.8920 H 158 LEU158 0.1495
+ 2544 HA 6.6660 45.0510 -6.7600 H 158 LEU158 0.0594
+ 2545 HB2 5.2490 45.7140 -8.5550 H 158 LEU158 0.0290
+ 2546 HB3 6.6640 46.1140 -9.5590 H 158 LEU158 0.0290
+ 2547 HG 7.3460 43.7440 -9.4680 H 158 LEU158 0.0296
+ 2548 HD11 5.6790 42.0870 -8.7410 H 158 LEU158 0.0232
+ 2549 HD12 6.1750 43.1150 -7.3770 H 158 LEU158 0.0232
+ 2550 HD13 4.6120 43.3960 -8.1800 H 158 LEU158 0.0232
+ 2551 HD21 5.5600 43.1150 -11.0880 H 158 LEU158 0.0232
+ 2552 HD22 4.5620 44.4610 -10.4880 H 158 LEU158 0.0232
+ 2553 HD23 6.1040 44.7950 -11.3110 H 158 LEU158 0.0232
+ 2554 N 9.1290 44.4800 -6.9350 N.am 159 LEU159 -0.3025
+ 2555 CA 10.5400 44.0740 -6.9530 C.3 159 LEU159 0.0999
+ 2556 C 10.6920 43.0760 -8.0970 C.2 159 LEU159 0.2365
+ 2557 O 10.0960 42.0090 -8.1210 O.2 159 LEU159 -0.2735
+ 2558 CB 10.9160 43.6010 -5.5700 C.3 159 LEU159 -0.0236
+ 2559 CG 11.4510 44.4710 -4.4510 C.3 159 LEU159 -0.0446
+ 2560 CD1 10.8240 45.8460 -4.4100 C.3 159 LEU159 -0.0626
+ 2561 CD2 11.2290 43.7610 -3.1150 C.3 159 LEU159 -0.0626
+ 2562 H 8.5520 43.9630 -6.2870 H 159 LEU159 0.1495
+ 2563 HA 11.1730 44.9600 -6.9910 H 159 LEU159 0.0595
+ 2564 HB2 10.0440 43.1600 -5.0870 H 159 LEU159 0.0290
+ 2565 HB3 11.7060 42.8540 -5.6430 H 159 LEU159 0.0290
+ 2566 HG 12.5320 44.5660 -4.5490 H 159 LEU159 0.0296
+ 2567 HD11 11.2520 46.4170 -3.5860 H 159 LEU159 0.0232
+ 2568 HD12 11.0200 46.3630 -5.3490 H 159 LEU159 0.0232
+ 2569 HD13 9.7480 45.7510 -4.2650 H 159 LEU159 0.0232
+ 2570 HD21 11.6120 44.3820 -2.3050 H 159 LEU159 0.0232
+ 2571 HD22 10.1630 43.5890 -2.9670 H 159 LEU159 0.0232
+ 2572 HD23 11.7540 42.8060 -3.1190 H 159 LEU159 0.0232
+ 2573 N 11.4860 43.4450 -9.0940 N.am 160 PRO160 -0.2884
+ 2574 CA 11.7080 42.6060 -10.2710 C.3 160 PRO160 0.1023
+ 2575 C 12.2030 41.2510 -9.8610 C.2 160 PRO160 0.2342
+ 2576 O 11.8520 40.2930 -10.5350 O.2 160 PRO160 -0.2738
+ 2577 CB 12.6960 43.3980 -11.1350 C.3 160 PRO160 -0.0243
+ 2578 CG 12.4170 44.8010 -10.7030 C.3 160 PRO160 -0.0350
+ 2579 CD 12.2270 44.7240 -9.1820 C.3 160 PRO160 0.0156
+ 2580 HA 10.7860 42.5390 -10.8490 H 160 PRO160 0.0597
+ 2581 HB2 13.7130 43.0750 -10.9140 H 160 PRO160 0.0288
+ 2582 HB3 12.4800 43.2220 -12.1890 H 160 PRO160 0.0288
+ 2583 HG2 13.2600 45.4380 -10.9690 H 160 PRO160 0.0281
+ 2584 HG3 11.5170 45.1630 -11.2010 H 160 PRO160 0.0281
+ 2585 HD3 11.6180 45.5270 -8.7660 H 160 PRO160 0.0465
+ 2586 HD2 13.1570 44.6450 -8.6190 H 160 PRO160 0.0465
+ 2587 N 13.0030 41.1590 -8.8080 N.am 161 GLU161 -0.3025
+ 2588 CA 13.4690 39.8300 -8.3360 C.3 161 GLU161 0.0998
+ 2589 C 13.7220 39.9250 -6.8280 C.2 161 GLU161 0.2340
+ 2590 O 13.8450 41.0340 -6.2780 O.2 161 GLU161 -0.2738
+ 2591 CB 14.6320 39.1980 -9.0800 C.3 161 GLU161 -0.0201
+ 2592 CG 15.9370 39.9470 -9.2970 C.3 161 GLU161 -0.0019
+ 2593 CD 15.7910 41.1090 -10.2640 C.2 161 GLU161 0.0871
+ 2594 OE1 16.1320 42.2340 -9.9610 O.co2 161 GLU161 -0.3090
+ 2595 OE2 15.2650 40.7110 -11.3500 O.co2 161 GLU161 -0.8476
+ 2596 H 13.2980 41.9950 -8.3230 H 161 GLU161 0.1495
+ 2597 HA 12.7730 39.0610 -8.6700 H 161 GLU161 0.0595
+ 2598 HB2 14.9480 38.2940 -8.5600 H 161 GLU161 0.0292
+ 2599 HB3 14.3210 38.9440 -10.0930 H 161 GLU161 0.0292
+ 2600 HG2 16.2900 40.3460 -8.3460 H 161 GLU161 0.0333
+ 2601 HG3 16.6840 39.2660 -9.7040 H 161 GLU161 0.0333
+ 2602 N 13.7070 38.7870 -6.1970 N.am 162 TYR162 -0.3022
+ 2603 CA 13.9070 38.7130 -4.7300 C.3 162 TYR162 0.1036
+ 2604 C 14.4710 37.3280 -4.5870 C.2 162 TYR162 0.2368
+ 2605 O 14.0150 36.3450 -5.2470 O.2 162 TYR162 -0.2735
+ 2606 CB 12.5210 39.0320 -4.0530 C.3 162 TYR162 -0.0006
+ 2607 CG 12.8300 39.1910 -2.5610 C.ar 162 TYR162 -0.0449
+ 2608 CD1 13.2650 40.4540 -2.1470 C.ar 162 TYR162 -0.0551
+ 2609 CD2 12.8210 38.1750 -1.6270 C.ar 162 TYR162 -0.0551
+ 2610 CE1 13.6560 40.7220 -0.8420 C.ar 162 TYR162 -0.0199
+ 2611 CE2 13.1970 38.4070 -0.2910 C.ar 162 TYR162 -0.0199
+ 2612 CZ 13.5750 39.6880 0.0820 C.ar 162 TYR162 0.1169
+ 2613 OH 14.0060 39.9130 1.3730 O.3 162 TYR162 -0.5068
+ 2614 H 13.5570 37.9290 -6.7070 H 162 TYR162 0.1495
+ 2615 HA 14.5300 39.5470 -4.4050 H 162 TYR162 0.0598
+ 2616 HB2 12.1110 39.9490 -4.4770 H 162 TYR162 0.0336
+ 2617 HB3 11.8300 38.2090 -4.2330 H 162 TYR162 0.0336
+ 2618 HD1 13.3070 41.2690 -2.8540 H 162 TYR162 0.0621
+ 2619 HD2 12.5210 37.1780 -1.9160 H 162 TYR162 0.0621
+ 2620 HE1 14.0080 41.7080 -0.5750 H 162 TYR162 0.0654
+ 2621 HE2 13.1880 37.5950 0.4210 H 162 TYR162 0.0654
+ 2622 HH 13.8900 39.1150 1.8930 H 162 TYR162 0.2921
+ 2623 N 15.4390 37.1190 -3.6790 N.am 163 PRO163 -0.2884
+ 2624 CA 16.0640 35.8230 -3.4610 C.3 163 PRO163 0.1023
+ 2625 C 15.0220 34.8160 -2.9910 C.2 163 PRO163 0.2340
+ 2626 O 14.1620 35.2460 -2.1970 O.2 163 PRO163 -0.2738
+ 2627 CB 17.1400 36.0580 -2.3890 C.3 163 PRO163 -0.0243
+ 2628 CG 16.7600 37.3530 -1.7720 C.3 163 PRO163 -0.0350
+ 2629 CD 16.0460 38.1620 -2.8370 C.3 163 PRO163 0.0156
+ 2630 HA 16.5120 35.4740 -4.3910 H 163 PRO163 0.0597
+ 2631 HB2 17.1210 35.2400 -1.6690 H 163 PRO163 0.0288
+ 2632 HB3 18.1210 36.1020 -2.8620 H 163 PRO163 0.0288
+ 2633 HG2 16.1020 37.1720 -0.9220 H 163 PRO163 0.0281
+ 2634 HG3 17.6570 37.8710 -1.4330 H 163 PRO163 0.0281
+ 2635 HD3 16.7280 38.7640 -3.4380 H 163 PRO163 0.0465
+ 2636 HD2 15.2630 38.8010 -2.4280 H 163 PRO163 0.0465
+ 2637 N 15.0730 33.6430 -3.5030 N.am 164 GLY164 -0.3052
+ 2638 CA 14.2680 32.4810 -3.2660 C.3 164 GLY164 0.0882
+ 2639 C 12.8650 32.5360 -3.8720 C.2 164 GLY164 0.2308
+ 2640 O 12.0070 31.7080 -3.4870 O.2 164 GLY164 -0.2741
+ 2641 H 15.7730 33.4250 -4.1980 H 164 GLY164 0.1492
+ 2642 HA2 14.7590 31.6060 -3.6910 H 164 GLY164 0.0558
+ 2643 HA3 14.1400 32.3400 -2.1930 H 164 GLY164 0.0558
+ 2644 N 12.6270 33.4820 -4.7430 N.am 165 VAL165 -0.3025
+ 2645 CA 11.3150 33.6710 -5.4160 C.3 165 VAL165 0.1017
+ 2646 C 11.4680 33.4250 -6.9350 C.2 165 VAL165 0.2342
+ 2647 O 12.1180 34.2560 -7.5760 O.2 165 VAL165 -0.2738
+ 2648 CB 10.6670 35.0640 -5.2590 C.3 165 VAL165 -0.0197
+ 2649 CG1 9.2620 35.1430 -5.8950 C.3 165 VAL165 -0.0605
+ 2650 CG2 10.5170 35.6100 -3.8480 C.3 165 VAL165 -0.0605
+ 2651 H 13.3560 34.1350 -4.9910 H 165 VAL165 0.1495
+ 2652 HA 10.5880 32.9750 -4.9980 H 165 VAL165 0.0597
+ 2653 HB 11.3230 35.8210 -5.6880 H 165 VAL165 0.0318
+ 2654 HG11 8.8550 36.1440 -5.7550 H 165 VAL165 0.0233
+ 2655 HG12 9.3320 34.9260 -6.9610 H 165 VAL165 0.0233
+ 2656 HG13 8.6060 34.4140 -5.4190 H 165 VAL165 0.0233
+ 2657 HG21 10.0480 36.5930 -3.8860 H 165 VAL165 0.0233
+ 2658 HG22 9.8950 34.9340 -3.2610 H 165 VAL165 0.0233
+ 2659 HG23 11.5000 35.6940 -3.3840 H 165 VAL165 0.0233
+ 2660 N 10.7640 32.4080 -7.4270 N.am 166 LEU166 -0.3025
+ 2661 CA 10.6970 32.0530 -8.8450 C.3 166 LEU166 0.0997
+ 2662 C 10.0110 33.1320 -9.6160 C.2 166 LEU166 0.2340
+ 2663 O 9.0220 33.7640 -9.2670 O.2 166 LEU166 -0.2738
+ 2664 CB 9.8840 30.7490 -9.0090 C.3 166 LEU166 -0.0236
+ 2665 CG 10.3230 29.5060 -8.3030 C.3 166 LEU166 -0.0446
+ 2666 CD1 9.1550 28.5200 -8.1650 C.3 166 LEU166 -0.0626
+ 2667 CD2 11.4270 28.8170 -9.0920 C.3 166 LEU166 -0.0626
+ 2668 H 10.2270 31.8190 -6.8070 H 166 LEU166 0.1495
+ 2669 HA 11.7070 31.9420 -9.2400 H 166 LEU166 0.0594
+ 2670 HB2 8.8650 30.9090 -8.6560 H 166 LEU166 0.0290
+ 2671 HB3 9.8630 30.4630 -10.0610 H 166 LEU166 0.0290
+ 2672 HG 10.6750 29.7600 -7.3030 H 166 LEU166 0.0296
+ 2673 HD11 9.4960 27.6220 -7.6490 H 166 LEU166 0.0232
+ 2674 HD12 8.3520 28.9850 -7.5930 H 166 LEU166 0.0232
+ 2675 HD13 8.7870 28.2510 -9.1550 H 166 LEU166 0.0232
+ 2676 HD21 11.7390 27.9130 -8.5680 H 166 LEU166 0.0232
+ 2677 HD22 11.0560 28.5530 -10.0820 H 166 LEU166 0.0232
+ 2678 HD23 12.2780 29.4910 -9.1910 H 166 LEU166 0.0232
+ 2679 N 10.5830 33.4380 -10.7560 N.am 167 SER167 -0.3006
+ 2680 CA 10.2480 34.4390 -11.7440 C.3 167 SER167 0.1226
+ 2681 C 9.2250 33.9920 -12.7800 C.2 167 SER167 0.2362
+ 2682 O 8.5210 34.7910 -13.4110 O.2 167 SER167 -0.2737
+ 2683 CB 11.5820 34.6200 -12.5740 C.3 167 SER167 0.0711
+ 2684 OG 12.2370 35.8120 -12.1370 O.3 167 SER167 -0.3927
+ 2685 H 11.4010 32.9320 -11.0620 H 167 SER167 0.1496
+ 2686 HA 9.7190 35.2620 -11.2630 H 167 SER167 0.0618
+ 2687 HB2 12.2320 33.7600 -12.4100 H 167 SER167 0.0580
+ 2688 HB3 11.3430 34.6980 -13.6350 H 167 SER167 0.0580
+ 2689 HG 13.0490 35.9320 -12.6350 H 167 SER167 0.2095
+ 2690 N 9.2440 32.7240 -13.0470 N.am 168 ASP168 -0.3021
+ 2691 CA 8.3870 32.1320 -14.0810 C.3 168 ASP168 0.1045
+ 2692 C 6.9640 31.8100 -13.6060 C.2 168 ASP168 0.2343
+ 2693 O 6.6660 31.5980 -12.4290 O.2 168 ASP168 -0.2738
+ 2694 CB 9.0860 30.9170 -14.6660 C.3 168 ASP168 0.0138
+ 2695 CG 9.6750 29.9400 -13.6920 C.2 168 ASP168 0.0440
+ 2696 OD1 9.3260 28.7490 -13.6480 O.co2 168 ASP168 -0.5497
+ 2697 OD2 10.5600 30.3160 -12.8830 O.co2 168 ASP168 -0.5497
+ 2698 H 9.8620 32.1100 -12.5370 H 168 ASP168 0.1495
+ 2699 HA 8.3860 32.7720 -14.9630 H 168 ASP168 0.0598
+ 2700 HB2 8.3790 30.3440 -15.2660 H 168 ASP168 0.0348
+ 2701 HB3 9.9150 31.2420 -15.2940 H 168 ASP168 0.0348
+ 2702 N 6.1270 31.7020 -14.6600 N.am 169 VAL169 -0.3022
+ 2703 CA 4.7000 31.3410 -14.4250 C.3 169 VAL169 0.1017
+ 2704 C 4.6290 29.9060 -14.0220 C.2 169 VAL169 0.2342
+ 2705 O 5.2570 29.0430 -14.6970 O.2 169 VAL169 -0.2738
+ 2706 CB 3.8060 31.6990 -15.6480 C.3 169 VAL169 -0.0197
+ 2707 CG1 2.3580 31.2770 -15.4000 C.3 169 VAL169 -0.0605
+ 2708 CG2 3.9460 33.1670 -15.9340 C.3 169 VAL169 -0.0605
+ 2709 H 6.4700 31.8650 -15.5960 H 169 VAL169 0.1495
+ 2710 HA 4.2590 32.0440 -13.7180 H 169 VAL169 0.0597
+ 2711 HB 4.2230 31.2470 -16.5480 H 169 VAL169 0.0318
+ 2712 HG11 1.7500 31.5360 -16.2670 H 169 VAL169 0.0233
+ 2713 HG12 2.3160 30.2000 -15.2360 H 169 VAL169 0.0233
+ 2714 HG13 1.9740 31.7930 -14.5200 H 169 VAL169 0.0233
+ 2715 HG21 3.3240 33.4320 -16.7890 H 169 VAL169 0.0233
+ 2716 HG22 3.6270 33.7390 -15.0630 H 169 VAL169 0.0233
+ 2717 HG23 4.9880 33.3960 -16.1580 H 169 VAL169 0.0233
+ 2718 N 3.9410 29.5040 -12.9920 N.am 170 GLN170 -0.3025
+ 2719 CA 3.7880 28.1340 -12.5410 C.3 170 GLN170 0.0999
+ 2720 C 2.4270 27.6410 -13.0340 C.2 170 GLN170 0.2340
+ 2721 O 1.5560 28.4570 -13.3310 O.2 170 GLN170 -0.2738
+ 2722 CB 3.8600 28.0910 -10.9890 C.3 170 GLN170 -0.0177
+ 2723 CG 5.0270 28.9530 -10.4950 C.3 170 GLN170 0.0259
+ 2724 CD 6.3710 28.4820 -11.0060 C.2 170 GLN170 0.2106
+ 2725 OE1 6.6790 27.3150 -10.9190 O.2 170 GLN170 -0.2760
+ 2726 NE2 7.1620 29.4190 -11.5280 N.am 170 GLN170 -0.3293
+ 2727 H 3.4480 30.1750 -12.4210 H 170 GLN170 0.1495
+ 2728 HA 4.5910 27.5230 -12.9530 H 170 GLN170 0.0595
+ 2729 HB2 2.9290 28.4740 -10.5710 H 170 GLN170 0.0292
+ 2730 HB3 4.0090 27.0630 -10.6600 H 170 GLN170 0.0292
+ 2731 HG2 4.8880 29.9810 -10.8310 H 170 GLN170 0.0359
+ 2732 HG3 5.0610 28.9290 -9.4060 H 170 GLN170 0.0359
+ 2733 HE22 8.0720 29.1690 -11.8870 H 170 GLN170 0.1449
+ 2734 HE21 6.8510 30.3790 -11.5650 H 170 GLN170 0.1449
+ 2735 N 2.2290 26.3610 -13.0130 N.am 171 GLU171 -0.3025
+ 2736 CA 0.9780 25.7430 -13.3900 C.3 171 GLU171 0.0998
+ 2737 C 0.7070 24.4840 -12.6170 C.2 171 GLU171 0.2340
+ 2738 O 1.6330 23.6330 -12.5840 O.2 171 GLU171 -0.2738
+ 2739 CB 1.0170 25.2990 -14.8440 C.3 171 GLU171 -0.0201
+ 2740 CG 0.1720 26.1190 -15.7730 C.3 171 GLU171 -0.0019
+ 2741 CD -0.5450 25.3930 -16.8880 C.2 171 GLU171 0.0871
+ 2742 OE1 -1.3680 24.5190 -16.7350 O.co2 171 GLU171 -0.3090
+ 2743 OE2 -0.2130 25.9060 -17.9660 O.co2 171 GLU171 -0.8476
+ 2744 H 2.9710 25.7400 -12.7220 H 171 GLU171 0.1495
+ 2745 HA 0.1530 26.4120 -13.1440 H 171 GLU171 0.0595
+ 2746 HB2 2.0400 25.3580 -15.2150 H 171 GLU171 0.0292
+ 2747 HB3 0.6620 24.2710 -14.9200 H 171 GLU171 0.0292
+ 2748 HG2 -0.6120 26.6200 -15.2050 H 171 GLU171 0.0333
+ 2749 HG3 0.7940 26.8640 -16.2680 H 171 GLU171 0.0333
+ 2750 N -0.4800 24.3280 -12.0780 N.am 172 GLU172 -0.3025
+ 2751 CA -0.8240 23.0920 -11.3680 C.3 172 GLU172 0.0998
+ 2752 C -2.3240 22.9270 -11.5280 C.2 172 GLU172 0.2340
+ 2753 O -3.0920 23.8800 -11.2850 O.2 172 GLU172 -0.2738
+ 2754 CB -0.5720 22.9960 -9.8740 C.3 172 GLU172 -0.0201
+ 2755 CG 0.8020 23.2270 -9.3110 C.3 172 GLU172 -0.0019
+ 2756 CD 0.8500 23.2560 -7.7910 C.2 172 GLU172 0.0871
+ 2757 OE1 1.0010 24.2950 -7.2000 O.co2 172 GLU172 -0.3090
+ 2758 OE2 0.7380 22.1050 -7.3500 O.co2 172 GLU172 -0.8476
+ 2759 H -1.1680 25.0640 -12.1500 H 172 GLU172 0.1495
+ 2760 HA -0.3110 22.2500 -11.8330 H 172 GLU172 0.0595
+ 2761 HB2 -1.1880 23.7290 -9.3530 H 172 GLU172 0.0292
+ 2762 HB3 -0.8260 21.9950 -9.5260 H 172 GLU172 0.0292
+ 2763 HG2 1.4680 22.4290 -9.6390 H 172 GLU172 0.0333
+ 2764 HG3 1.1830 24.1860 -9.6630 H 172 GLU172 0.0333
+ 2765 N -2.6910 21.7080 -11.9080 N.am 173 LYS173 -0.3025
+ 2766 CA -4.1280 21.3790 -12.0790 C.3 173 LYS173 0.0994
+ 2767 C -4.7850 22.2830 -13.1170 C.2 173 LYS173 0.2337
+ 2768 O -5.9890 22.5840 -13.0200 O.2 173 LYS173 -0.2738
+ 2769 CB -4.8490 21.4590 -10.7650 C.3 173 LYS173 -0.0258
+ 2770 CG -4.4880 20.5740 -9.5530 C.3 173 LYS173 -0.0461
+ 2771 CD -5.8000 20.1820 -8.8640 C.3 173 LYS173 -0.0126
+ 2772 CE -5.7410 20.0590 -7.3670 C.3 173 LYS173 -0.0354
+ 2773 NZ -4.5190 19.3340 -6.9350 N.4 173 LYS173 0.2185
+ 2774 H -1.9910 21.0010 -12.0820 H 173 LYS173 0.1495
+ 2775 HA -4.2310 20.3260 -12.3420 H 173 LYS173 0.0594
+ 2776 HB2 -4.7500 22.4650 -10.3560 H 173 LYS173 0.0288
+ 2777 HB3 -5.9040 21.2300 -10.9140 H 173 LYS173 0.0288
+ 2778 HG2 -3.9570 19.6860 -9.8960 H 173 LYS173 0.0268
+ 2779 HG3 -3.8510 21.1350 -8.8690 H 173 LYS173 0.0268
+ 2780 HD2 -6.5620 20.9320 -9.0780 H 173 LYS173 0.0317
+ 2781 HD3 -6.1310 19.2120 -9.2360 H 173 LYS173 0.0317
+ 2782 HE2 -5.7310 21.0530 -6.9200 H 173 LYS173 0.0813
+ 2783 HE3 -6.6140 19.5110 -7.0120 H 173 LYS173 0.0813
+ 2784 HZ1 -4.5060 19.2660 -5.9270 H 173 LYS173 0.1994
+ 2785 HZ2 -4.5190 18.4060 -7.3340 H 173 LYS173 0.1994
+ 2786 HZ3 -3.7010 19.8360 -7.2490 H 173 LYS173 0.1994
+ 2787 N -4.0000 22.7560 -14.0720 N.am 174 GLY174 -0.3052
+ 2788 CA -4.4050 23.6470 -15.1250 C.3 174 GLY174 0.0882
+ 2789 C -4.6550 25.0740 -14.7490 C.2 174 GLY174 0.2308
+ 2790 O -5.2360 25.8550 -15.5070 O.2 174 GLY174 -0.2741
+ 2791 H -3.0250 22.4940 -14.1010 H 174 GLY174 0.1492
+ 2792 HA2 -3.6320 23.6780 -15.8930 H 174 GLY174 0.0558
+ 2793 HA3 -5.3380 23.2920 -15.5630 H 174 GLY174 0.0558
+ 2794 N -4.1910 25.4150 -13.5480 N.am 175 ILE175 -0.3025
+ 2795 CA -4.3390 26.7970 -13.0210 C.3 175 ILE175 0.1019
+ 2796 C -2.9650 27.3930 -13.0910 C.2 175 ILE175 0.2342
+ 2797 O -2.0230 26.7720 -12.5460 O.2 175 ILE175 -0.2738
+ 2798 CB -4.9360 26.7220 -11.5610 C.3 175 ILE175 -0.0171
+ 2799 CG1 -6.3590 26.0980 -11.5370 C.3 175 ILE175 -0.0512
+ 2800 CG2 -4.9980 28.2010 -10.9850 C.3 175 ILE175 -0.0603
+ 2801 CD1 -6.8780 25.7500 -10.1050 C.3 175 ILE175 -0.0650
+ 2802 H -3.7260 24.7280 -12.9720 H 175 ILE175 0.1495
+ 2803 HA -5.0810 27.3340 -13.6110 H 175 ILE175 0.0597
+ 2804 HB -4.2830 26.1180 -10.9310 H 175 ILE175 0.0321
+ 2805 HG12 -7.0710 26.7980 -11.9750 H 175 ILE175 0.0266
+ 2806 HG13 -6.3600 25.1720 -12.1120 H 175 ILE175 0.0266
+ 2807 HG21 -5.4070 28.1810 -9.9750 H 175 ILE175 0.0233
+ 2808 HG22 -3.9940 28.6250 -10.9610 H 175 ILE175 0.0233
+ 2809 HG23 -5.6350 28.8130 -11.6230 H 175 ILE175 0.0233
+ 2810 HD11 -7.8770 25.3190 -10.1750 H 175 ILE175 0.0230
+ 2811 HD12 -6.2050 25.0310 -9.6390 H 175 ILE175 0.0230
+ 2812 HD13 -6.9150 26.6570 -9.5010 H 175 ILE175 0.0230
+ 2813 N -2.8020 28.5390 -13.7300 N.am 176 LYS176 -0.3025
+ 2814 CA -1.4940 29.2010 -13.7870 C.3 176 LYS176 0.0994
+ 2815 C -1.4090 30.2390 -12.6680 C.2 176 LYS176 0.2340
+ 2816 O -2.4080 30.8730 -12.3210 O.2 176 LYS176 -0.2738
+ 2817 CB -1.4050 30.0530 -15.0640 C.3 176 LYS176 -0.0258
+ 2818 CG -1.1880 29.0900 -16.2870 C.3 176 LYS176 -0.0461
+ 2819 CD -1.1180 30.0040 -17.5350 C.3 176 LYS176 -0.0126
+ 2820 CE -0.3240 29.3360 -18.6550 C.3 176 LYS176 -0.0354
+ 2821 NZ -1.0200 28.0730 -19.0990 N.4 176 LYS176 0.2185
+ 2822 H -3.5870 28.9760 -14.1910 H 176 LYS176 0.1495
+ 2823 HA -0.7130 28.4870 -13.5240 H 176 LYS176 0.0594
+ 2824 HB2 -2.3300 30.6150 -15.1910 H 176 LYS176 0.0288
+ 2825 HB3 -0.5680 30.7460 -14.9810 H 176 LYS176 0.0288
+ 2826 HG2 -0.2610 28.5330 -16.1520 H 176 LYS176 0.0268
+ 2827 HG3 -2.0230 28.3930 -16.3540 H 176 LYS176 0.0268
+ 2828 HD2 -2.1270 30.2070 -17.8940 H 176 LYS176 0.0317
+ 2829 HD3 -0.6300 30.9430 -17.2720 H 176 LYS176 0.0317
+ 2830 HE2 -0.2450 30.0180 -19.5020 H 176 LYS176 0.0813
+ 2831 HE3 0.6740 29.0870 -18.2950 H 176 LYS176 0.0813
+ 2832 HZ1 -0.4890 27.6380 -19.8390 H 176 LYS176 0.1994
+ 2833 HZ2 -1.0930 27.4360 -18.3190 H 176 LYS176 0.1994
+ 2834 HZ3 -1.9450 28.2990 -19.4370 H 176 LYS176 0.1994
+ 2835 N -0.2010 30.3900 -12.1470 N.am 177 TYR177 -0.3022
+ 2836 CA -0.0060 31.3970 -11.1040 C.3 177 TYR177 0.1034
+ 2837 C 1.4450 31.9070 -11.1140 C.2 177 TYR177 0.2343
+ 2838 O 2.2890 31.1830 -11.6460 O.2 177 TYR177 -0.2738
+ 2839 CB -0.3720 30.7770 -9.7870 C.3 177 TYR177 -0.0007
+ 2840 CG 0.2890 29.5430 -9.2450 C.ar 177 TYR177 -0.0449
+ 2841 CD1 1.4540 29.6860 -8.4690 C.ar 177 TYR177 -0.0551
+ 2842 CD2 -0.2050 28.2790 -9.5490 C.ar 177 TYR177 -0.0551
+ 2843 CE1 2.0600 28.5360 -7.9340 C.ar 177 TYR177 -0.0199
+ 2844 CE2 0.3860 27.1250 -8.9900 C.ar 177 TYR177 -0.0199
+ 2845 CZ 1.5280 27.2920 -8.1760 C.ar 177 TYR177 0.1169
+ 2846 OH 2.1050 26.1520 -7.6410 O.3 177 TYR177 -0.5068
+ 2847 H 0.5640 29.8160 -12.4710 H 177 TYR177 0.1495
+ 2848 HA -0.7100 32.2160 -11.2520 H 177 TYR177 0.0598
+ 2849 HB2 -0.2050 31.4980 -8.9870 H 177 TYR177 0.0336
+ 2850 HB3 -1.4230 30.4880 -9.8010 H 177 TYR177 0.0336
+ 2851 HD1 1.8680 30.6680 -8.2930 H 177 TYR177 0.0621
+ 2852 HD2 -1.0470 28.1750 -10.2170 H 177 TYR177 0.0621
+ 2853 HE1 2.9500 28.6260 -7.3280 H 177 TYR177 0.0654
+ 2854 HE2 -0.0360 26.1510 -9.1900 H 177 TYR177 0.0654
+ 2855 HH 1.6030 25.3810 -7.9140 H 177 TYR177 0.2921
+ 2856 N 1.6660 33.0400 -10.5430 N.am 178 LYS178 -0.3025
+ 2857 CA 3.0330 33.5820 -10.4390 C.3 178 LYS178 0.0994
+ 2858 C 3.1830 34.2760 -9.0910 C.2 178 LYS178 0.2340
+ 2859 O 2.2320 34.7760 -8.4770 O.2 178 LYS178 -0.2738
+ 2860 CB 3.4130 34.5170 -11.5580 C.3 178 LYS178 -0.0258
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+ 2867 HB2 4.4270 34.8830 -11.3980 H 178 LYS178 0.0288
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+ 2875 HZ1 1.1380 39.1160 -12.8460 H 178 LYS178 0.1994
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+ 2895 HE1 6.3980 29.4780 -7.2510 H 179 PHE179 0.0618
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+ 2897 HZ 4.5740 29.0060 -5.7360 H 179 PHE179 0.0618
+ 2898 N 4.9720 37.2480 -6.7930 N.am 180 GLU180 -0.3025
+ 2899 CA 5.3650 38.6740 -6.8760 C.3 180 GLU180 0.0998
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+ 2913 N 6.6500 40.1830 -5.4970 N.am 181 VAL181 -0.3022
+ 2914 CA 7.0970 40.7860 -4.2430 C.3 181 VAL181 0.1017
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