NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615192 |
5gvo   |
36017 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5gvo
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 179
_Distance_constraint_stats_list.Viol_count 181
_Distance_constraint_stats_list.Viol_total 62.893
_Distance_constraint_stats_list.Viol_max 0.095
_Distance_constraint_stats_list.Viol_rms 0.0075
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0232
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 2 LEU 0.079 0.010 6 0 "[ . 1 .]"
1 3 PRO 0.471 0.030 15 0 "[ . 1 .]"
1 4 ILE 0.179 0.021 3 0 "[ . 1 .]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 6 TRP 0.226 0.024 4 0 "[ . 1 .]"
1 7 TRP 0.972 0.063 10 0 "[ . 1 .]"
1 8 ILE 1.378 0.063 10 0 "[ . 1 .]"
1 9 GLU 0.985 0.095 5 0 "[ . 1 .]"
1 10 ARG 0.846 0.095 5 0 "[ . 1 .]"
1 11 PRO 0.752 0.060 5 0 "[ . 1 .]"
1 12 SER 0.771 0.060 5 0 "[ . 1 .]"
1 13 GLY 0.021 0.011 15 0 "[ . 1 .]"
1 14 TRP 1.027 0.052 9 0 "[ . 1 .]"
1 15 TYR 0.362 0.044 2 0 "[ . 1 .]"
1 16 PHE 0.165 0.020 14 0 "[ . 1 .]"
1 17 PRO 0.043 0.024 4 0 "[ . 1 .]"
1 18 ILE 0.030 0.009 1 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY QA 1 2 LEU H 2.000 . 4.500 2.703 2.509 2.851 . 0 0 "[ . 1 .]" 1
2 1 1 GLY QA 1 2 LEU QD 2.000 . 8.400 3.009 2.308 3.695 . 0 0 "[ . 1 .]" 1
3 1 1 GLY QA 1 2 LEU HG 2.000 . 6.000 3.493 2.938 4.436 . 0 0 "[ . 1 .]" 1
4 1 1 GLY QA 1 9 GLU QB 2.000 . 7.000 3.596 3.527 3.642 . 0 0 "[ . 1 .]" 1
5 1 1 GLY QA 1 9 GLU QG 2.000 . 7.000 3.642 3.625 3.664 . 0 0 "[ . 1 .]" 1
6 1 1 GLY QA 1 11 PRO QG 2.000 . 7.000 3.265 2.686 3.736 . 0 0 "[ . 1 .]" 1
7 1 1 GLY QA 1 12 SER H 2.000 . 6.000 3.902 3.414 4.297 . 0 0 "[ . 1 .]" 1
8 1 2 LEU H 1 2 LEU QB 2.000 . 3.900 2.937 2.602 3.237 . 0 0 "[ . 1 .]" 1
9 1 2 LEU H 1 2 LEU QD 2.000 . 7.400 2.630 1.938 3.679 . 0 0 "[ . 1 .]" 1
10 1 2 LEU H 1 2 LEU HG 2.000 . 3.500 2.782 2.073 3.432 . 0 0 "[ . 1 .]" 1
11 1 2 LEU H 1 3 PRO QD 2.000 . 6.000 4.222 4.054 4.350 . 0 0 "[ . 1 .]" 1
12 1 2 LEU H 1 9 GLU QB 2.000 . 6.000 4.084 3.664 4.516 . 0 0 "[ . 1 .]" 1
13 1 2 LEU H 1 9 GLU QG 2.000 . 5.000 3.872 3.578 4.289 . 0 0 "[ . 1 .]" 1
14 1 2 LEU H 1 14 TRP H 2.000 . 2.900 2.889 2.745 2.910 0.010 6 0 "[ . 1 .]" 1
15 1 2 LEU H 1 14 TRP QB 2.000 . 6.000 4.059 3.975 4.256 . 0 0 "[ . 1 .]" 1
16 1 2 LEU H 1 15 TYR HA 2.000 . 5.000 3.709 3.278 4.152 . 0 0 "[ . 1 .]" 1
17 1 2 LEU HA 1 3 PRO QD 2.000 . 3.900 1.972 1.839 2.016 . 0 0 "[ . 1 .]" 1
18 1 2 LEU HA 1 4 ILE H 2.000 . 5.000 3.969 3.778 4.521 . 0 0 "[ . 1 .]" 1
19 1 2 LEU HA 1 14 TRP H 2.000 . 6.000 3.585 3.422 3.739 . 0 0 "[ . 1 .]" 1
20 1 2 LEU QB 1 3 PRO QD 2.000 . 4.900 2.723 2.341 3.177 . 0 0 "[ . 1 .]" 1
21 1 2 LEU QB 1 4 ILE H 2.000 . 4.500 2.702 2.430 3.324 . 0 0 "[ . 1 .]" 1
22 1 2 LEU QB 1 4 ILE MD 2.000 . 7.500 3.298 2.663 3.620 . 0 0 "[ . 1 .]" 1
23 1 2 LEU QB 1 14 TRP H 2.000 . 6.000 4.353 4.245 4.512 . 0 0 "[ . 1 .]" 1
24 1 2 LEU QD 1 3 PRO QD 2.000 . 8.400 3.600 2.736 4.065 . 0 0 "[ . 1 .]" 1
25 1 2 LEU QD 1 4 ILE H 2.000 . 7.400 3.861 3.250 4.262 . 0 0 "[ . 1 .]" 1
26 1 2 LEU QD 1 15 TYR HA 2.000 . 7.400 4.172 3.105 5.362 . 0 0 "[ . 1 .]" 1
27 1 2 LEU QD 1 16 PHE QE 2.000 . 7.400 2.738 1.932 3.628 . 0 0 "[ . 1 .]" 1
28 1 3 PRO HA 1 4 ILE H 2.000 . 3.500 3.454 2.631 3.521 0.021 3 0 "[ . 1 .]" 1
29 1 3 PRO HA 1 14 TRP H 2.000 . 5.000 2.875 2.682 3.188 . 0 0 "[ . 1 .]" 1
30 1 3 PRO HA 1 14 TRP HD1 2.000 . 5.000 3.364 3.013 3.704 . 0 0 "[ . 1 .]" 1
31 1 3 PRO HA 1 14 TRP HE3 2.000 . 5.000 5.019 5.009 5.030 0.030 15 0 "[ . 1 .]" 1
32 1 3 PRO QB 1 4 ILE H 2.000 . 4.500 2.840 2.683 3.948 . 0 0 "[ . 1 .]" 1
33 1 3 PRO QB 1 4 ILE MG 2.000 . 6.000 2.999 2.786 3.317 . 0 0 "[ . 1 .]" 1
34 1 3 PRO QD 1 4 ILE H 2.000 . 5.000 3.116 2.895 4.086 . 0 0 "[ . 1 .]" 1
35 1 3 PRO QG 1 4 ILE H 2.000 . 6.000 4.035 3.947 4.826 . 0 0 "[ . 1 .]" 1
36 1 4 ILE H 1 4 ILE HB 2.000 . 4.000 3.668 3.627 3.929 . 0 0 "[ . 1 .]" 1
37 1 4 ILE H 1 4 ILE MD 2.000 . 6.500 3.854 3.727 4.173 . 0 0 "[ . 1 .]" 1
38 1 4 ILE H 1 4 ILE QG 2.000 . 4.500 2.203 2.046 2.511 . 0 0 "[ . 1 .]" 1
39 1 4 ILE H 1 4 ILE MG 2.000 . 6.500 2.541 2.261 3.413 . 0 0 "[ . 1 .]" 1
40 1 4 ILE H 1 5 GLY H 2.000 . 5.000 4.584 4.371 4.613 . 0 0 "[ . 1 .]" 1
41 1 4 ILE HA 1 5 GLY H 2.000 . 2.900 2.302 2.258 2.448 . 0 0 "[ . 1 .]" 1
42 1 4 ILE HA 1 14 TRP HE3 2.000 . 5.000 4.237 3.852 4.575 . 0 0 "[ . 1 .]" 1
43 1 4 ILE HB 1 5 GLY H 2.000 . 2.900 2.658 2.296 2.768 . 0 0 "[ . 1 .]" 1
44 1 4 ILE HB 1 16 PHE QE 2.000 . 7.400 3.693 2.837 4.793 . 0 0 "[ . 1 .]" 1
45 1 4 ILE HB 1 16 PHE HZ 2.000 . 5.000 3.839 2.635 4.925 . 0 0 "[ . 1 .]" 1
46 1 4 ILE MD 1 5 GLY H 2.000 . 5.000 4.031 3.919 4.098 . 0 0 "[ . 1 .]" 1
47 1 4 ILE MD 1 16 PHE QD 2.000 . 8.400 4.092 2.790 4.638 . 0 0 "[ . 1 .]" 1
48 1 4 ILE MD 1 16 PHE QE 2.000 . 7.400 2.307 1.895 3.031 . 0 0 "[ . 1 .]" 1
49 1 4 ILE MD 1 16 PHE HZ 2.000 . 5.000 2.244 1.817 3.685 . 0 0 "[ . 1 .]" 1
50 1 4 ILE QG 1 5 GLY H 2.000 . 4.500 3.882 3.748 3.921 . 0 0 "[ . 1 .]" 1
51 1 4 ILE MG 1 5 GLY H 2.000 . 5.000 3.739 3.458 3.834 . 0 0 "[ . 1 .]" 1
52 1 4 ILE MG 1 16 PHE QE 2.000 . 8.400 4.683 4.152 5.467 . 0 0 "[ . 1 .]" 1
53 1 4 ILE MG 1 16 PHE HZ 2.000 . 6.500 4.853 4.110 5.391 . 0 0 "[ . 1 .]" 1
54 1 5 GLY H 1 6 TRP H 2.000 . 5.000 4.117 3.914 4.295 . 0 0 "[ . 1 .]" 1
55 1 5 GLY H 1 14 TRP QB 2.000 . 6.000 4.516 4.396 4.665 . 0 0 "[ . 1 .]" 1
56 1 5 GLY QA 1 6 TRP H 2.000 . 3.900 2.130 2.111 2.185 . 0 0 "[ . 1 .]" 1
57 1 5 GLY QA 1 14 TRP QB 2.000 . 7.000 3.520 3.293 3.848 . 0 0 "[ . 1 .]" 1
58 1 6 TRP H 1 6 TRP QB 2.000 . 3.900 2.569 2.475 2.733 . 0 0 "[ . 1 .]" 1
59 1 6 TRP H 1 7 TRP H 2.000 . 2.900 2.142 1.902 2.419 . 0 0 "[ . 1 .]" 1
60 1 6 TRP H 1 16 PHE HA 2.000 . 2.900 2.902 2.763 2.920 0.020 14 0 "[ . 1 .]" 1
61 1 6 TRP H 1 17 PRO QD 2.000 . 4.500 3.375 2.681 3.822 . 0 0 "[ . 1 .]" 1
62 1 6 TRP HA 1 6 TRP HE3 2.000 . 3.500 2.911 2.246 3.419 . 0 0 "[ . 1 .]" 1
63 1 6 TRP HA 1 7 TRP H 2.000 . 5.000 3.566 3.546 3.586 . 0 0 "[ . 1 .]" 1
64 1 6 TRP QB 1 7 TRP H 2.000 . 4.500 2.390 2.038 2.641 . 0 0 "[ . 1 .]" 1
65 1 6 TRP QB 1 16 PHE HA 2.000 . 6.000 3.126 2.623 3.494 . 0 0 "[ . 1 .]" 1
66 1 6 TRP QB 1 17 PRO HA 2.000 . 6.000 3.596 2.655 5.333 . 0 0 "[ . 1 .]" 1
67 1 6 TRP QB 1 17 PRO QD 2.000 . 6.000 1.925 1.776 2.008 0.024 4 0 "[ . 1 .]" 1
68 1 6 TRP HD1 1 7 TRP H 2.000 . 4.000 3.625 2.874 4.011 0.011 2 0 "[ . 1 .]" 1
69 1 6 TRP HD1 1 7 TRP QB 2.000 . 3.900 2.347 1.955 2.835 . 0 0 "[ . 1 .]" 1
70 1 7 TRP H 1 7 TRP QB 2.000 . 3.900 2.694 2.602 2.766 . 0 0 "[ . 1 .]" 1
71 1 7 TRP H 1 8 ILE H 2.000 . 5.000 4.390 4.366 4.427 . 0 0 "[ . 1 .]" 1
72 1 7 TRP H 1 14 TRP HA 2.000 . 5.000 4.948 4.778 5.009 0.009 13 0 "[ . 1 .]" 1
73 1 7 TRP H 1 14 TRP QB 2.000 . 5.000 3.540 3.315 3.843 . 0 0 "[ . 1 .]" 1
74 1 7 TRP H 1 15 TYR H 2.000 . 2.900 2.924 2.916 2.944 0.044 2 0 "[ . 1 .]" 1
75 1 7 TRP H 1 15 TYR QD 2.000 . 7.400 2.870 1.963 3.656 . 0 0 "[ . 1 .]" 1
76 1 7 TRP H 1 15 TYR QE 2.000 . 5.900 3.136 2.371 3.749 . 0 0 "[ . 1 .]" 1
77 1 7 TRP HA 1 8 ILE H 2.000 . 2.500 2.530 2.404 2.563 0.063 10 0 "[ . 1 .]" 1
78 1 7 TRP HA 1 8 ILE MD 2.000 . 6.500 4.231 3.353 5.378 . 0 0 "[ . 1 .]" 1
79 1 7 TRP HA 1 8 ILE QG 2.000 . 6.000 3.787 3.531 4.093 . 0 0 "[ . 1 .]" 1
80 1 7 TRP HA 1 14 TRP HD1 2.000 . 6.000 5.829 5.415 6.014 0.014 5 0 "[ . 1 .]" 1
81 1 7 TRP HA 1 14 TRP HE3 2.000 . 5.000 3.366 3.146 3.679 . 0 0 "[ . 1 .]" 1
82 1 7 TRP HA 1 14 TRP HZ3 2.000 . 4.000 3.516 3.288 3.935 . 0 0 "[ . 1 .]" 1
83 1 7 TRP QB 1 8 ILE H 2.000 . 3.900 2.672 2.164 3.195 . 0 0 "[ . 1 .]" 1
84 1 7 TRP QB 1 15 TYR QD 2.000 . 8.400 3.339 2.885 3.994 . 0 0 "[ . 1 .]" 1
85 1 7 TRP HD1 1 8 ILE H 2.000 . 5.000 3.324 2.282 5.002 0.002 6 0 "[ . 1 .]" 1
86 1 7 TRP HE3 1 8 ILE H 2.000 . 5.000 3.981 2.402 5.010 0.010 2 0 "[ . 1 .]" 1
87 1 8 ILE H 1 8 ILE HB 2.000 . 2.900 2.772 2.668 2.920 0.020 9 0 "[ . 1 .]" 1
88 1 8 ILE H 1 8 ILE QG 2.000 . 4.500 2.024 1.839 2.281 . 0 0 "[ . 1 .]" 1
89 1 8 ILE H 1 9 GLU H 2.000 . 5.000 4.630 4.613 4.648 . 0 0 "[ . 1 .]" 1
90 1 8 ILE H 1 14 TRP HA 2.000 . 5.000 4.342 4.238 4.393 . 0 0 "[ . 1 .]" 1
91 1 8 ILE H 1 14 TRP HE3 2.000 . 5.000 5.015 4.980 5.040 0.040 9 0 "[ . 1 .]" 1
92 1 8 ILE HA 1 9 GLU H 2.000 . 2.900 2.320 2.281 2.348 . 0 0 "[ . 1 .]" 1
93 1 8 ILE HA 1 9 GLU QB 2.000 . 6.000 3.967 3.905 4.071 . 0 0 "[ . 1 .]" 1
94 1 8 ILE HA 1 14 TRP HA 2.000 . 2.700 2.005 1.912 2.134 . 0 0 "[ . 1 .]" 1
95 1 8 ILE HA 1 14 TRP QB 2.000 . 6.000 3.405 3.291 3.604 . 0 0 "[ . 1 .]" 1
96 1 8 ILE HA 1 15 TYR H 2.000 . 4.000 3.769 3.666 3.973 . 0 0 "[ . 1 .]" 1
97 1 8 ILE HB 1 9 GLU H 2.000 . 3.500 3.502 3.377 3.530 0.030 14 0 "[ . 1 .]" 1
98 1 8 ILE HB 1 14 TRP HA 2.000 . 5.000 4.623 4.520 4.795 . 0 0 "[ . 1 .]" 1
99 1 8 ILE HB 1 14 TRP HD1 2.000 . 5.000 5.016 4.865 5.052 0.052 9 0 "[ . 1 .]" 1
100 1 8 ILE HB 1 15 TYR QE 2.000 . 7.400 5.527 4.579 6.468 . 0 0 "[ . 1 .]" 1
101 1 8 ILE MD 1 9 GLU H 2.000 . 6.500 4.736 3.966 4.889 . 0 0 "[ . 1 .]" 1
102 1 8 ILE MD 1 14 TRP HE1 2.000 . 6.500 3.733 1.923 4.419 . 0 0 "[ . 1 .]" 1
103 1 8 ILE MD 1 14 TRP HZ2 2.000 . 6.500 4.008 2.816 4.506 . 0 0 "[ . 1 .]" 1
104 1 8 ILE QG 1 9 GLU H 2.000 . 5.000 4.102 4.021 4.438 . 0 0 "[ . 1 .]" 1
105 1 8 ILE QG 1 14 TRP HD1 2.000 . 6.000 3.563 3.346 4.686 . 0 0 "[ . 1 .]" 1
106 1 8 ILE QG 1 14 TRP HE1 2.000 . 6.000 2.544 2.123 4.071 . 0 0 "[ . 1 .]" 1
107 1 8 ILE MG 1 9 GLU H 2.000 . 4.400 1.930 1.893 1.998 . 0 0 "[ . 1 .]" 1
108 1 8 ILE MG 1 9 GLU HA 2.000 . 6.500 3.917 3.807 4.056 . 0 0 "[ . 1 .]" 1
109 1 8 ILE MG 1 14 TRP HA 2.000 . 6.500 3.281 3.103 3.499 . 0 0 "[ . 1 .]" 1
110 1 8 ILE MG 1 14 TRP HD1 2.000 . 6.500 2.659 2.415 2.899 . 0 0 "[ . 1 .]" 1
111 1 8 ILE MG 1 14 TRP HE1 2.000 . 6.500 3.318 2.980 3.578 . 0 0 "[ . 1 .]" 1
112 1 9 GLU H 1 9 GLU QB 2.000 . 3.900 2.241 2.143 2.338 . 0 0 "[ . 1 .]" 1
113 1 9 GLU H 1 9 GLU QG 2.000 . 4.500 3.761 3.422 3.949 . 0 0 "[ . 1 .]" 1
114 1 9 GLU H 1 10 ARG H 2.000 . 5.000 4.465 4.422 4.497 . 0 0 "[ . 1 .]" 1
115 1 9 GLU H 1 13 GLY H 2.000 . 5.000 4.406 4.066 4.879 . 0 0 "[ . 1 .]" 1
116 1 9 GLU H 1 14 TRP HA 2.000 . 2.900 2.246 2.099 2.451 . 0 0 "[ . 1 .]" 1
117 1 9 GLU H 1 15 TYR H 2.000 . 5.000 4.360 4.218 4.598 . 0 0 "[ . 1 .]" 1
118 1 9 GLU HA 1 10 ARG H 2.000 . 2.500 2.554 2.529 2.595 0.095 5 0 "[ . 1 .]" 1
119 1 9 GLU HA 1 15 TYR QD 2.000 . 7.400 3.129 1.957 4.152 . 0 0 "[ . 1 .]" 1
120 1 9 GLU QB 1 10 ARG H 2.000 . 4.500 2.450 2.042 2.663 . 0 0 "[ . 1 .]" 1
121 1 9 GLU QB 1 13 GLY H 2.000 . 6.000 3.916 3.710 4.107 . 0 0 "[ . 1 .]" 1
122 1 9 GLU QB 1 14 TRP H 2.000 . 6.000 3.282 2.952 3.821 . 0 0 "[ . 1 .]" 1
123 1 9 GLU QB 1 14 TRP HA 2.000 . 6.000 2.679 2.405 3.065 . 0 0 "[ . 1 .]" 1
124 1 9 GLU QB 1 15 TYR QD 2.000 . 6.900 4.539 3.870 5.138 . 0 0 "[ . 1 .]" 1
125 1 9 GLU QG 1 10 ARG H 2.000 . 5.000 2.211 1.916 2.810 . 0 0 "[ . 1 .]" 1
126 1 9 GLU QG 1 14 TRP H 2.000 . 6.000 4.306 4.111 4.586 . 0 0 "[ . 1 .]" 1
127 1 9 GLU QG 1 14 TRP HA 2.000 . 4.500 3.553 3.011 3.853 . 0 0 "[ . 1 .]" 1
128 1 9 GLU QG 1 15 TYR H 2.000 . 6.000 3.532 3.116 3.974 . 0 0 "[ . 1 .]" 1
129 1 9 GLU QG 1 15 TYR QD 2.000 . 6.900 3.500 2.612 3.972 . 0 0 "[ . 1 .]" 1
130 1 10 ARG H 1 10 ARG QB 2.000 . 3.900 2.255 2.144 2.745 . 0 0 "[ . 1 .]" 1
131 1 10 ARG H 1 10 ARG QD 2.000 . 6.000 4.142 2.709 4.791 . 0 0 "[ . 1 .]" 1
132 1 10 ARG H 1 10 ARG QG 2.000 . 4.500 3.628 2.188 4.106 . 0 0 "[ . 1 .]" 1
133 1 10 ARG H 1 11 PRO QD 2.000 . 4.500 1.816 1.779 1.839 0.021 1 0 "[ . 1 .]" 1
134 1 10 ARG H 1 11 PRO QG 2.000 . 6.000 3.761 3.746 3.791 . 0 0 "[ . 1 .]" 1
135 1 10 ARG H 1 12 SER H 2.000 . 6.000 3.810 3.669 4.009 . 0 0 "[ . 1 .]" 1
136 1 10 ARG H 1 15 TYR QD 2.000 . 7.400 5.011 3.969 5.649 . 0 0 "[ . 1 .]" 1
137 1 11 PRO HA 1 12 SER H 2.000 . 3.500 3.548 3.538 3.560 0.060 5 0 "[ . 1 .]" 1
138 1 11 PRO QB 1 12 SER H 2.000 . 4.500 2.983 2.714 3.125 . 0 0 "[ . 1 .]" 1
139 1 11 PRO QD 1 12 SER H 2.000 . 4.500 2.292 2.175 2.580 . 0 0 "[ . 1 .]" 1
140 1 11 PRO QG 1 12 SER H 2.000 . 3.900 2.034 1.911 2.193 . 0 0 "[ . 1 .]" 1
141 1 12 SER H 1 12 SER QB 2.000 . 4.500 3.339 2.960 3.485 . 0 0 "[ . 1 .]" 1
142 1 12 SER H 1 12 SER HG 2.000 . 3.500 3.292 2.944 3.512 0.012 5 0 "[ . 1 .]" 1
143 1 12 SER H 1 13 GLY H 2.000 . 5.000 4.197 3.995 4.325 . 0 0 "[ . 1 .]" 1
144 1 12 SER HA 1 13 GLY H 2.000 . 2.500 2.256 2.157 2.348 . 0 0 "[ . 1 .]" 1
145 1 12 SER QB 1 13 GLY H 2.000 . 3.900 2.831 2.549 3.160 . 0 0 "[ . 1 .]" 1
146 1 12 SER HG 1 13 GLY H 2.000 . 5.000 4.623 4.199 5.011 0.011 15 0 "[ . 1 .]" 1
147 1 13 GLY H 1 14 TRP H 2.000 . 5.000 4.601 4.552 4.634 . 0 0 "[ . 1 .]" 1
148 1 13 GLY QA 1 14 TRP H 2.000 . 3.900 2.176 2.146 2.232 . 0 0 "[ . 1 .]" 1
149 1 13 GLY QA 1 14 TRP HD1 2.000 . 6.000 3.060 2.988 3.115 . 0 0 "[ . 1 .]" 1
150 1 13 GLY QA 1 14 TRP HE1 2.000 . 6.000 4.981 4.723 5.144 . 0 0 "[ . 1 .]" 1
151 1 14 TRP H 1 14 TRP QB 2.000 . 3.900 2.435 2.392 2.476 . 0 0 "[ . 1 .]" 1
152 1 14 TRP H 1 14 TRP HD1 2.000 . 5.000 3.302 3.134 3.454 . 0 0 "[ . 1 .]" 1
153 1 14 TRP H 1 15 TYR H 2.000 . 5.000 4.459 4.415 4.491 . 0 0 "[ . 1 .]" 1
154 1 14 TRP HA 1 15 TYR H 2.000 . 2.900 2.576 2.494 2.662 . 0 0 "[ . 1 .]" 1
155 1 14 TRP HA 1 15 TYR QD 2.000 . 5.900 4.034 3.245 4.380 . 0 0 "[ . 1 .]" 1
156 1 14 TRP QB 1 15 TYR H 2.000 . 3.900 2.145 2.009 2.333 . 0 0 "[ . 1 .]" 1
157 1 14 TRP QB 1 15 TYR QD 2.000 . 8.400 4.146 3.490 4.819 . 0 0 "[ . 1 .]" 1
158 1 14 TRP HD1 1 15 TYR H 2.000 . 6.000 4.929 4.838 5.025 . 0 0 "[ . 1 .]" 1
159 1 15 TYR H 1 15 TYR QB 2.000 . 3.900 2.916 2.798 3.059 . 0 0 "[ . 1 .]" 1
160 1 15 TYR H 1 15 TYR QD 2.000 . 5.300 2.466 1.883 3.296 . 0 0 "[ . 1 .]" 1
161 1 15 TYR H 1 16 PHE H 2.000 . 5.000 4.440 4.379 4.481 . 0 0 "[ . 1 .]" 1
162 1 15 TYR HA 1 16 PHE H 2.000 . 2.900 2.495 2.384 2.665 . 0 0 "[ . 1 .]" 1
163 1 15 TYR HA 1 16 PHE QD 2.000 . 5.900 3.648 2.950 4.788 . 0 0 "[ . 1 .]" 1
164 1 15 TYR QB 1 16 PHE H 2.000 . 3.900 2.386 2.117 2.604 . 0 0 "[ . 1 .]" 1
165 1 15 TYR QD 1 16 PHE H 2.000 . 5.900 3.115 2.653 3.811 . 0 0 "[ . 1 .]" 1
166 1 15 TYR QE 1 16 PHE H 2.000 . 7.400 4.965 4.460 5.345 . 0 0 "[ . 1 .]" 1
167 1 15 TYR QE 1 17 PRO QD 2.000 . 7.400 4.684 2.746 5.646 . 0 0 "[ . 1 .]" 1
168 1 16 PHE H 1 16 PHE QB 2.000 . 3.900 2.321 2.149 2.977 . 0 0 "[ . 1 .]" 1
169 1 16 PHE H 1 17 PRO QD 2.000 . 6.000 4.313 3.639 4.424 . 0 0 "[ . 1 .]" 1
170 1 16 PHE HA 1 17 PRO QD 2.000 . 3.900 2.107 1.936 2.232 . 0 0 "[ . 1 .]" 1
171 1 16 PHE QB 1 17 PRO QD 2.000 . 5.500 2.425 1.910 3.724 . 0 0 "[ . 1 .]" 1
172 1 17 PRO HA 1 18 ILE H 2.000 . 2.900 2.433 2.153 2.764 . 0 0 "[ . 1 .]" 1
173 1 17 PRO QB 1 17 PRO QD 2.000 . 4.900 2.795 2.757 2.862 . 0 0 "[ . 1 .]" 1
174 1 17 PRO QB 1 18 ILE H 2.000 . 4.500 3.231 1.921 4.015 . 0 0 "[ . 1 .]" 1
175 1 17 PRO QD 1 18 ILE H 2.000 . 6.000 4.620 3.736 4.995 . 0 0 "[ . 1 .]" 1
176 1 18 ILE H 1 18 ILE HB 2.000 . 2.900 2.791 2.638 2.909 0.009 1 0 "[ . 1 .]" 1
177 1 18 ILE H 1 18 ILE MD 2.000 . 6.500 3.710 1.987 4.490 . 0 0 "[ . 1 .]" 1
178 1 18 ILE H 1 18 ILE QG 2.000 . 6.000 3.303 2.345 4.107 . 0 0 "[ . 1 .]" 1
179 1 18 ILE H 1 18 ILE MG 2.000 . 6.500 3.126 1.925 3.962 . 0 0 "[ . 1 .]" 1
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