NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
621944 |
5h2s   |
36025 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5h2s
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 284
_Distance_constraint_stats_list.Viol_count 510
_Distance_constraint_stats_list.Viol_total 510.804
_Distance_constraint_stats_list.Viol_max 0.183
_Distance_constraint_stats_list.Viol_rms 0.0261
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0080
_Distance_constraint_stats_list.Viol_average_violations_only 0.0668
_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 2 ILE 0.594 0.053 11 0 "[ . 1 .]"
1 3 HIS 1.887 0.105 7 0 "[ . 1 .]"
1 4 HIS 3.168 0.179 14 0 "[ . 1 .]"
1 5 ILE 1.754 0.176 15 0 "[ . 1 .]"
1 6 ILE 4.202 0.105 7 0 "[ . 1 .]"
1 7 GLY 2.200 0.104 14 0 "[ . 1 .]"
1 8 GLY 0.995 0.101 6 0 "[ . 1 .]"
1 9 LEU 1.883 0.142 15 0 "[ . 1 .]"
1 10 PHE 0.485 0.054 12 0 "[ . 1 .]"
1 11 SER 0.792 0.066 9 0 "[ . 1 .]"
1 12 ALA 1.712 0.123 14 0 "[ . 1 .]"
1 13 GLY 0.281 0.056 11 0 "[ . 1 .]"
1 14 LYS 5.110 0.151 9 0 "[ . 1 .]"
1 15 ALA 1.311 0.093 10 0 "[ . 1 .]"
1 16 ILE 1.997 0.059 12 0 "[ . 1 .]"
1 17 HIS 4.330 0.151 9 0 "[ . 1 .]"
1 18 ARG 4.733 0.143 14 0 "[ . 1 .]"
1 19 LEU 2.701 0.134 11 0 "[ . 1 .]"
1 20 ILE 8.622 0.183 10 0 "[ . 1 .]"
1 21 ARG 3.090 0.115 1 0 "[ . 1 .]"
1 22 ARG 0.981 0.061 8 0 "[ . 1 .]"
1 23 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 24 ARG 1.916 0.115 1 0 "[ . 1 .]"
1 25 ARG 0.861 0.096 14 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 2 ILE HA 1 3 HIS HA 1.800 . 5.000 4.694 4.665 4.707 . 0 0 "[ . 1 .]" 1
2 1 2 ILE HB 1 3 HIS HA 1.800 . 5.000 4.538 4.492 4.614 . 0 0 "[ . 1 .]" 1
3 1 2 ILE MG 1 3 HIS HA 1.800 . 5.000 4.010 3.961 4.030 . 0 0 "[ . 1 .]" 1
4 1 2 ILE HA 1 3 HIS H 1.800 . 3.500 3.481 3.441 3.550 0.050 14 0 "[ . 1 .]" 1
5 1 2 ILE HB 1 3 HIS H 1.800 . 4.000 1.770 1.747 1.831 0.053 11 0 "[ . 1 .]" 1
6 1 2 ILE MG 1 3 HIS H 1.800 . 5.000 2.302 2.190 2.520 . 0 0 "[ . 1 .]" 1
7 1 2 ILE HA 1 3 HIS HD2 1.800 . 5.000 4.671 4.621 4.824 . 0 0 "[ . 1 .]" 1
8 1 2 ILE MG 1 3 HIS HD2 1.800 . 5.000 2.191 2.120 2.502 . 0 0 "[ . 1 .]" 1
9 1 2 ILE MG 1 3 HIS HE1 1.800 . 5.000 4.168 4.118 4.195 . 0 0 "[ . 1 .]" 1
10 1 4 HIS HA 1 5 ILE HA 1.800 . 5.000 4.683 4.655 4.737 . 0 0 "[ . 1 .]" 1
11 1 4 HIS HD2 1 5 ILE HA 1.800 . 5.000 2.704 2.506 2.823 . 0 0 "[ . 1 .]" 1
12 1 4 HIS HD2 1 5 ILE MD 1.800 . 5.500 4.383 4.253 4.599 . 0 0 "[ . 1 .]" 1
13 1 4 HIS HD2 1 5 ILE MG 1.800 . 5.000 2.449 2.160 2.569 . 0 0 "[ . 1 .]" 1
14 1 3 HIS HA 1 4 HIS H 1.800 . 3.500 3.400 3.383 3.421 . 0 0 "[ . 1 .]" 1
15 1 3 HIS QB 1 4 HIS H 1.800 . 4.000 3.717 3.700 3.728 . 0 0 "[ . 1 .]" 1
16 1 4 HIS H 1 5 ILE HA 1.800 . 5.000 4.709 4.592 4.772 . 0 0 "[ . 1 .]" 1
17 1 4 HIS H 1 5 ILE H 1.800 . 5.000 1.996 1.805 2.102 . 0 0 "[ . 1 .]" 1
18 1 4 HIS HA 1 5 ILE H 1.800 . 3.500 3.400 3.351 3.501 0.001 14 0 "[ . 1 .]" 1
19 1 4 HIS QB 1 5 ILE H 1.800 . 5.000 3.714 3.576 3.781 . 0 0 "[ . 1 .]" 1
20 1 6 ILE H 1 7 GLY H 1.800 . 4.000 2.552 2.447 2.769 . 0 0 "[ . 1 .]" 1
21 1 6 ILE HA 1 7 GLY H 1.800 . 3.500 3.580 3.570 3.587 0.087 4 0 "[ . 1 .]" 1
22 1 6 ILE HB 1 7 GLY H 1.800 . 3.500 2.931 2.647 3.072 . 0 0 "[ . 1 .]" 1
23 1 6 ILE MG 1 7 GLY H 1.800 . 5.000 3.994 3.897 4.036 . 0 0 "[ . 1 .]" 1
24 1 6 ILE QG 1 7 GLY H 1.800 . 5.000 1.734 1.696 1.772 0.104 14 0 "[ . 1 .]" 1
25 1 6 ILE MD 1 7 GLY H 1.800 . 5.000 3.112 2.904 3.328 . 0 0 "[ . 1 .]" 1
26 1 7 GLY H 1 8 GLY QA 1.800 . 5.000 4.540 4.524 4.557 . 0 0 "[ . 1 .]" 1
27 1 7 GLY H 1 8 GLY H 1.800 . 3.500 2.718 2.692 2.751 . 0 0 "[ . 1 .]" 1
28 1 7 GLY QA 1 8 GLY H 1.800 . 3.000 2.897 2.895 2.899 . 0 0 "[ . 1 .]" 1
29 1 8 GLY H 1 9 LEU H 1.800 . 3.500 2.205 2.054 2.317 . 0 0 "[ . 1 .]" 1
30 1 8 GLY QA 1 9 LEU H 1.800 . 5.000 2.757 2.723 2.786 . 0 0 "[ . 1 .]" 1
31 1 9 LEU H 1 10 PHE H 1.800 . 3.500 1.829 1.747 1.982 0.053 11 0 "[ . 1 .]" 1
32 1 9 LEU HG 1 10 PHE HA 1.800 . 4.500 3.803 3.307 4.118 . 0 0 "[ . 1 .]" 1
33 1 9 LEU HG 1 10 PHE QB 1.800 . 5.000 3.729 3.296 4.415 . 0 0 "[ . 1 .]" 1
34 1 9 LEU HA 1 10 PHE H 1.800 . 5.000 3.527 3.508 3.554 . 0 0 "[ . 1 .]" 1
35 1 9 LEU QB 1 10 PHE H 1.800 . 4.500 3.173 2.477 3.515 . 0 0 "[ . 1 .]" 1
36 1 10 PHE H 1 11 SER H 1.800 . 3.500 2.878 2.800 2.923 . 0 0 "[ . 1 .]" 1
37 1 10 PHE QB 1 11 SER HA 1.800 . 5.000 4.023 3.962 4.075 . 0 0 "[ . 1 .]" 1
38 1 10 PHE HA 1 11 SER H 1.800 . 3.500 3.513 3.494 3.527 0.027 4 0 "[ . 1 .]" 1
39 1 10 PHE QB 1 11 SER H 1.800 . 3.500 2.782 2.713 2.883 . 0 0 "[ . 1 .]" 1
40 1 11 SER H 1 12 ALA H 1.800 . 5.000 2.783 2.712 2.903 . 0 0 "[ . 1 .]" 1
41 1 11 SER HA 1 12 ALA H 1.800 . 5.000 3.573 3.552 3.589 . 0 0 "[ . 1 .]" 1
42 1 11 SER QB 1 12 ALA H 1.800 . 5.000 2.728 2.252 3.352 . 0 0 "[ . 1 .]" 1
43 1 12 ALA H 1 13 GLY H 1.800 . 3.500 2.260 2.173 2.331 . 0 0 "[ . 1 .]" 1
44 1 12 ALA MB 1 13 GLY QA 1.800 . 6.000 3.612 3.582 3.655 . 0 0 "[ . 1 .]" 1
45 1 12 ALA HA 1 13 GLY H 1.800 . 4.000 3.505 3.477 3.526 . 0 0 "[ . 1 .]" 1
46 1 12 ALA MB 1 13 GLY H 1.800 . 5.000 2.688 2.632 2.771 . 0 0 "[ . 1 .]" 1
47 1 13 GLY H 1 14 LYS H 1.800 . 3.500 2.783 2.756 2.812 . 0 0 "[ . 1 .]" 1
48 1 13 GLY QA 1 14 LYS H 1.800 . 3.000 2.684 2.676 2.696 . 0 0 "[ . 1 .]" 1
49 1 14 LYS H 1 15 ALA H 1.800 . 3.500 2.790 2.741 2.858 . 0 0 "[ . 1 .]" 1
50 1 14 LYS HA 1 15 ALA H 1.800 . 5.000 3.561 3.554 3.571 . 0 0 "[ . 1 .]" 1
51 1 14 LYS QG 1 15 ALA H 1.800 . 5.000 4.139 4.078 4.176 . 0 0 "[ . 1 .]" 1
52 1 15 ALA H 1 16 ILE HA 1.800 . 5.500 5.355 5.347 5.366 . 0 0 "[ . 1 .]" 1
53 1 15 ALA H 1 16 ILE H 1.800 . 3.500 2.723 2.712 2.740 . 0 0 "[ . 1 .]" 1
54 1 15 ALA MB 1 16 ILE HA 1.800 . 4.500 3.797 3.784 3.807 . 0 0 "[ . 1 .]" 1
55 1 15 ALA HA 1 16 ILE H 1.800 . 4.000 3.561 3.555 3.568 . 0 0 "[ . 1 .]" 1
56 1 15 ALA MB 1 16 ILE H 1.800 . 3.500 2.507 2.479 2.530 . 0 0 "[ . 1 .]" 1
57 1 16 ILE H 1 17 HIS HA 1.800 . 5.000 5.041 5.033 5.049 0.049 9 0 "[ . 1 .]" 1
58 1 16 ILE H 1 17 HIS H 1.800 . 5.000 2.329 2.313 2.338 . 0 0 "[ . 1 .]" 1
59 1 16 ILE HB 1 17 HIS HA 1.800 . 5.000 4.611 4.544 4.710 . 0 0 "[ . 1 .]" 1
60 1 16 ILE MG 1 17 HIS HA 1.800 . 5.500 3.351 3.264 3.433 . 0 0 "[ . 1 .]" 1
61 1 17 HIS HD2 1 18 ARG HA 1.800 . 5.000 4.441 4.403 4.515 . 0 0 "[ . 1 .]" 1
62 1 17 HIS HE1 1 18 ARG QG 1.800 . 4.000 2.719 2.666 2.772 . 0 0 "[ . 1 .]" 1
63 1 16 ILE HA 1 17 HIS H 1.800 . 4.000 3.468 3.456 3.474 . 0 0 "[ . 1 .]" 1
64 1 16 ILE MD 1 17 HIS H 1.800 . 5.000 3.922 3.862 3.995 . 0 0 "[ . 1 .]" 1
65 1 16 ILE QG 1 17 HIS H 1.800 . 5.000 4.590 4.561 4.617 . 0 0 "[ . 1 .]" 1
66 1 16 ILE MG 1 17 HIS H 1.800 . 5.000 3.410 3.277 3.527 . 0 0 "[ . 1 .]" 1
67 1 17 HIS H 1 18 ARG H 1.800 . 3.500 2.466 2.438 2.500 . 0 0 "[ . 1 .]" 1
68 1 17 HIS QB 1 18 ARG HA 1.800 . 5.500 4.891 4.884 4.899 . 0 0 "[ . 1 .]" 1
69 1 17 HIS HA 1 18 ARG H 1.800 . 5.000 3.341 3.329 3.355 . 0 0 "[ . 1 .]" 1
70 1 17 HIS QB 1 18 ARG H 1.800 . 4.000 3.603 3.568 3.624 . 0 0 "[ . 1 .]" 1
71 1 19 LEU H 1 20 ILE H 1.800 . 5.000 2.585 2.511 2.619 . 0 0 "[ . 1 .]" 1
72 1 19 LEU HA 1 20 ILE H 1.800 . 3.500 3.535 3.529 3.541 0.041 11 0 "[ . 1 .]" 1
73 1 19 LEU QB 1 20 ILE H 1.800 . 3.500 2.753 2.711 2.781 . 0 0 "[ . 1 .]" 1
74 1 19 LEU HG 1 20 ILE H 1.800 . 3.000 3.112 3.085 3.134 0.134 11 0 "[ . 1 .]" 1
75 1 20 ILE H 1 21 ARG H 1.800 . 3.000 2.651 2.621 2.670 . 0 0 "[ . 1 .]" 1
76 1 20 ILE MG 1 21 ARG HA 1.800 . 5.500 4.551 4.520 4.571 . 0 0 "[ . 1 .]" 1
77 1 20 ILE MG 1 21 ARG QD 1.800 . 6.000 4.252 4.093 4.332 . 0 0 "[ . 1 .]" 1
78 1 20 ILE HA 1 21 ARG H 1.800 . 3.500 3.560 3.552 3.565 0.065 8 0 "[ . 1 .]" 1
79 1 20 ILE HB 1 21 ARG H 1.800 . 4.000 4.047 4.036 4.057 0.057 2 0 "[ . 1 .]" 1
80 1 20 ILE MD 1 21 ARG H 1.800 . 5.000 3.823 3.807 3.843 . 0 0 "[ . 1 .]" 1
81 1 20 ILE QG 1 21 ARG H 1.800 . 4.000 2.199 2.176 2.241 . 0 0 "[ . 1 .]" 1
82 1 20 ILE MG 1 21 ARG H 1.800 . 3.500 2.369 2.322 2.402 . 0 0 "[ . 1 .]" 1
83 1 21 ARG HA 1 22 ARG H 1.800 . 3.500 3.526 3.516 3.535 0.035 14 0 "[ . 1 .]" 1
84 1 21 ARG QD 1 22 ARG H 1.800 . 5.500 4.722 4.541 4.827 . 0 0 "[ . 1 .]" 1
85 1 21 ARG QG 1 22 ARG H 1.800 . 4.500 4.053 4.030 4.088 . 0 0 "[ . 1 .]" 1
86 1 22 ARG H 1 23 ARG H 1.800 . 3.000 2.451 2.423 2.476 . 0 0 "[ . 1 .]" 1
87 1 22 ARG HA 1 23 ARG H 1.800 . 5.000 3.414 3.397 3.429 . 0 0 "[ . 1 .]" 1
88 1 23 ARG H 1 24 ARG H 1.800 . 4.000 2.827 2.743 2.913 . 0 0 "[ . 1 .]" 1
89 1 23 ARG HA 1 24 ARG H 1.800 . 3.500 2.992 2.931 3.065 . 0 0 "[ . 1 .]" 1
90 1 24 ARG H 1 25 ARG H 1.800 . 4.000 4.054 4.029 4.096 0.096 14 0 "[ . 1 .]" 1
91 1 24 ARG HA 1 25 ARG H 1.800 . 2.500 2.334 2.276 2.380 . 0 0 "[ . 1 .]" 1
92 1 2 ILE HA 1 5 ILE MD 1.800 . 5.000 3.663 3.549 3.922 . 0 0 "[ . 1 .]" 1
93 1 3 HIS HA 1 6 ILE HB 1.800 . 5.000 5.086 5.061 5.105 0.105 7 0 "[ . 1 .]" 1
94 1 3 HIS HA 1 6 ILE MD 1.800 . 5.000 2.315 2.067 2.446 . 0 0 "[ . 1 .]" 1
95 1 3 HIS HA 1 6 ILE QG 1.800 . 4.600 2.409 2.316 2.746 . 0 0 "[ . 1 .]" 1
96 1 3 HIS HA 1 6 ILE MG 1.800 . 4.600 3.652 3.562 3.723 . 0 0 "[ . 1 .]" 1
97 1 3 HIS HD2 1 5 ILE MG 1.800 . 5.000 3.943 3.886 3.965 . 0 0 "[ . 1 .]" 1
98 1 2 ILE MG 1 4 HIS HE1 1.800 . 5.000 3.768 3.630 3.964 . 0 0 "[ . 1 .]" 1
99 1 4 HIS H 1 6 ILE H 1.800 . 5.000 3.670 3.111 3.879 . 0 0 "[ . 1 .]" 1
100 1 4 HIS HA 1 6 ILE H 1.800 . 5.000 3.379 3.296 3.474 . 0 0 "[ . 1 .]" 1
101 1 7 GLY QA 1 10 PHE QB 1.800 . 5.000 2.770 2.658 2.876 . 0 0 "[ . 1 .]" 1
102 1 3 HIS HA 1 7 GLY H 1.800 . 6.000 5.329 5.167 5.458 . 0 0 "[ . 1 .]" 1
103 1 4 HIS HA 1 7 GLY H 1.800 . 5.500 3.578 3.296 4.085 . 0 0 "[ . 1 .]" 1
104 1 7 GLY H 1 10 PHE QB 1.800 . 4.000 3.665 3.644 3.685 . 0 0 "[ . 1 .]" 1
105 1 4 HIS HA 1 8 GLY H 1.800 . 5.000 5.066 5.030 5.101 0.101 6 0 "[ . 1 .]" 1
106 1 5 ILE HA 1 8 GLY H 1.800 . 5.000 3.820 3.714 3.922 . 0 0 "[ . 1 .]" 1
107 1 8 GLY H 1 10 PHE QB 1.800 . 4.000 3.823 3.803 3.839 . 0 0 "[ . 1 .]" 1
108 1 8 GLY H 1 10 PHE H 1.800 . 4.000 3.336 3.245 3.422 . 0 0 "[ . 1 .]" 1
109 1 9 LEU HA 1 12 ALA MB 1.800 . 6.000 3.574 3.368 3.876 . 0 0 "[ . 1 .]" 1
110 1 6 ILE HA 1 9 LEU H 1.800 . 5.000 3.274 3.205 3.340 . 0 0 "[ . 1 .]" 1
111 1 6 ILE MG 1 9 LEU H 1.800 . 6.000 4.917 4.877 4.939 . 0 0 "[ . 1 .]" 1
112 1 7 GLY QA 1 9 LEU H 1.800 . 4.500 3.996 3.935 4.029 . 0 0 "[ . 1 .]" 1
113 1 6 ILE HA 1 10 PHE HA 1.800 . 5.000 4.409 4.159 4.623 . 0 0 "[ . 1 .]" 1
114 1 10 PHE HA 1 13 GLY QA 1.800 . 5.000 2.781 2.543 3.008 . 0 0 "[ . 1 .]" 1
115 1 6 ILE MD 1 10 PHE QB 1.800 . 6.000 3.842 3.643 4.178 . 0 0 "[ . 1 .]" 1
116 1 6 ILE MG 1 10 PHE QB 1.800 . 6.000 2.590 2.485 2.767 . 0 0 "[ . 1 .]" 1
117 1 6 ILE MG 1 10 PHE QD 1.800 . 6.000 2.910 2.379 3.359 . 0 0 "[ . 1 .]" 1
118 1 6 ILE MG 1 10 PHE H 1.800 . 5.000 4.064 4.028 4.093 . 0 0 "[ . 1 .]" 1
119 1 7 GLY QA 1 10 PHE H 1.800 . 5.000 4.044 3.989 4.142 . 0 0 "[ . 1 .]" 1
120 1 8 GLY QA 1 10 PHE H 1.800 . 5.000 4.340 4.285 4.452 . 0 0 "[ . 1 .]" 1
121 1 10 PHE H 1 13 GLY H 1.800 . 5.000 4.444 4.319 4.616 . 0 0 "[ . 1 .]" 1
122 1 11 SER HA 1 14 LYS QB 1.800 . 5.000 3.734 3.599 4.002 . 0 0 "[ . 1 .]" 1
123 1 11 SER HA 1 14 LYS QE 1.800 . 5.000 4.131 3.643 4.427 . 0 0 "[ . 1 .]" 1
124 1 11 SER HA 1 14 LYS QG 1.800 . 5.000 4.123 3.916 4.267 . 0 0 "[ . 1 .]" 1
125 1 11 SER H 1 13 GLY H 1.800 . 4.000 3.698 3.574 3.786 . 0 0 "[ . 1 .]" 1
126 1 12 ALA H 1 14 LYS H 1.800 . 4.000 4.082 4.048 4.123 0.123 14 0 "[ . 1 .]" 1
127 1 13 GLY QA 1 16 ILE HB 1.800 . 4.000 2.453 2.372 2.608 . 0 0 "[ . 1 .]" 1
128 1 13 GLY QA 1 16 ILE MD 1.800 . 5.000 2.690 2.477 3.076 . 0 0 "[ . 1 .]" 1
129 1 13 GLY QA 1 16 ILE MG 1.800 . 6.000 3.716 3.579 3.911 . 0 0 "[ . 1 .]" 1
130 1 9 LEU HA 1 13 GLY H 1.800 . 4.000 4.005 3.821 4.056 0.056 11 0 "[ . 1 .]" 1
131 1 10 PHE HA 1 13 GLY H 1.800 . 4.000 3.202 3.028 3.574 . 0 0 "[ . 1 .]" 1
132 1 13 GLY H 1 15 ALA H 1.800 . 5.000 4.313 4.229 4.396 . 0 0 "[ . 1 .]" 1
133 1 14 LYS HA 1 17 HIS QB 1.800 . 3.500 2.272 2.262 2.284 . 0 0 "[ . 1 .]" 1
134 1 10 PHE HA 1 14 LYS H 1.800 . 4.500 3.606 3.516 3.693 . 0 0 "[ . 1 .]" 1
135 1 10 PHE QB 1 14 LYS H 1.800 . 5.500 4.965 4.907 5.001 . 0 0 "[ . 1 .]" 1
136 1 11 SER HA 1 14 LYS H 1.800 . 4.000 4.039 4.010 4.066 0.066 9 0 "[ . 1 .]" 1
137 1 12 ALA HA 1 14 LYS H 1.800 . 4.000 4.030 3.968 4.055 0.055 13 0 "[ . 1 .]" 1
138 1 14 LYS H 1 16 ILE H 1.800 . 4.000 4.045 4.028 4.059 0.059 12 0 "[ . 1 .]" 1
139 1 15 ALA HA 1 18 ARG QB 1.800 . 4.000 2.677 2.487 2.817 . 0 0 "[ . 1 .]" 1
140 1 15 ALA HA 1 18 ARG QD 1.800 . 5.000 2.322 2.308 2.369 . 0 0 "[ . 1 .]" 1
141 1 12 ALA HA 1 15 ALA H 1.800 . 5.000 3.023 2.969 3.092 . 0 0 "[ . 1 .]" 1
142 1 13 GLY QA 1 15 ALA H 1.800 . 5.000 4.138 4.106 4.181 . 0 0 "[ . 1 .]" 1
143 1 12 ALA HA 1 16 ILE H 1.800 . 5.000 4.229 4.156 4.313 . 0 0 "[ . 1 .]" 1
144 1 12 ALA MB 1 16 ILE H 1.800 . 5.000 4.164 4.131 4.194 . 0 0 "[ . 1 .]" 1
145 1 17 HIS HA 1 20 ILE HB 1.800 . 5.000 4.726 4.682 4.764 . 0 0 "[ . 1 .]" 1
146 1 17 HIS HA 1 20 ILE MD 1.800 . 5.000 3.490 3.460 3.537 . 0 0 "[ . 1 .]" 1
147 1 17 HIS HA 1 20 ILE QG 1.800 . 5.000 4.188 4.151 4.235 . 0 0 "[ . 1 .]" 1
148 1 17 HIS HA 1 20 ILE MG 1.800 . 5.500 2.055 2.032 2.074 . 0 0 "[ . 1 .]" 1
149 1 14 LYS HA 1 17 HIS HD2 1.800 . 5.000 5.142 5.127 5.151 0.151 9 0 "[ . 1 .]" 1
150 1 17 HIS HD2 1 20 ILE QG 1.800 . 5.500 4.340 4.307 4.406 . 0 0 "[ . 1 .]" 1
151 1 17 HIS HD2 1 20 ILE MD 1.800 . 5.000 4.041 4.009 4.069 . 0 0 "[ . 1 .]" 1
152 1 17 HIS HD2 1 20 ILE MG 1.800 . 5.000 4.028 4.015 4.042 . 0 0 "[ . 1 .]" 1
153 1 17 HIS HD2 1 21 ARG QD 1.800 . 5.000 2.485 2.348 2.772 . 0 0 "[ . 1 .]" 1
154 1 17 HIS HD2 1 21 ARG QG 1.800 . 3.500 3.090 3.059 3.150 . 0 0 "[ . 1 .]" 1
155 1 15 ALA H 1 17 HIS HE1 1.800 . 6.000 6.076 6.059 6.093 0.093 10 0 "[ . 1 .]" 1
156 1 17 HIS HE1 1 21 ARG QD 1.800 . 4.000 3.637 3.554 3.700 . 0 0 "[ . 1 .]" 1
157 1 15 ALA MB 1 17 HIS H 1.800 . 5.000 4.224 4.206 4.237 . 0 0 "[ . 1 .]" 1
158 1 17 HIS H 1 19 LEU H 1.800 . 5.000 4.025 3.958 4.093 . 0 0 "[ . 1 .]" 1
159 1 18 ARG HA 1 21 ARG QB 1.800 . 5.000 2.336 2.314 2.365 . 0 0 "[ . 1 .]" 1
160 1 18 ARG HA 1 21 ARG QD 1.800 . 4.000 2.295 2.245 2.320 . 0 0 "[ . 1 .]" 1
161 1 15 ALA HA 1 18 ARG HE 1.800 . 4.000 3.996 3.922 4.031 0.031 2 0 "[ . 1 .]" 1
162 1 19 LEU HA 1 22 ARG QD 1.800 . 4.000 2.854 2.491 3.583 . 0 0 "[ . 1 .]" 1
163 1 16 ILE HA 1 19 LEU H 1.800 . 3.500 2.939 2.906 2.972 . 0 0 "[ . 1 .]" 1
164 1 16 ILE QG 1 19 LEU H 1.800 . 6.000 4.956 4.921 5.005 . 0 0 "[ . 1 .]" 1
165 1 20 ILE HA 1 23 ARG QD 1.800 . 5.000 4.514 4.443 4.569 . 0 0 "[ . 1 .]" 1
166 1 20 ILE HA 1 23 ARG QG 1.800 . 4.500 3.953 3.903 3.988 . 0 0 "[ . 1 .]" 1
167 1 16 ILE HA 1 20 ILE H 1.800 . 4.500 4.547 4.527 4.559 0.059 8 0 "[ . 1 .]" 1
168 1 17 HIS HA 1 20 ILE H 1.800 . 3.500 3.530 3.511 3.544 0.044 11 0 "[ . 1 .]" 1
169 1 18 ARG HA 1 20 ILE H 1.800 . 4.000 4.070 4.059 4.081 0.081 10 0 "[ . 1 .]" 1
170 1 18 ARG QG 1 20 ILE H 1.800 . 6.000 5.494 5.480 5.508 . 0 0 "[ . 1 .]" 1
171 1 20 ILE H 1 22 ARG H 1.800 . 4.000 3.955 3.919 3.985 . 0 0 "[ . 1 .]" 1
172 1 18 ARG HA 1 21 ARG HE 1.800 . 4.500 4.449 4.220 4.588 0.088 14 0 "[ . 1 .]" 1
173 1 17 HIS HA 1 21 ARG H 1.800 . 4.500 4.416 4.376 4.448 . 0 0 "[ . 1 .]" 1
174 1 18 ARG HA 1 21 ARG H 1.800 . 4.000 3.083 3.060 3.117 . 0 0 "[ . 1 .]" 1
175 1 19 LEU HA 1 21 ARG H 1.800 . 5.000 4.706 4.672 4.722 . 0 0 "[ . 1 .]" 1
176 1 21 ARG H 1 23 ARG H 1.800 . 4.000 3.730 3.706 3.763 . 0 0 "[ . 1 .]" 1
177 1 19 LEU HA 1 22 ARG HE 1.800 . 5.000 4.312 1.839 4.982 . 0 0 "[ . 1 .]" 1
178 1 18 ARG HA 1 22 ARG H 1.800 . 4.000 3.784 3.692 3.885 . 0 0 "[ . 1 .]" 1
179 1 19 LEU HA 1 22 ARG H 1.800 . 3.500 3.533 3.509 3.554 0.054 15 0 "[ . 1 .]" 1
180 1 20 ILE HA 1 22 ARG H 1.800 . 4.500 4.269 4.160 4.384 . 0 0 "[ . 1 .]" 1
181 1 20 ILE MG 1 22 ARG H 1.800 . 5.500 4.442 4.426 4.455 . 0 0 "[ . 1 .]" 1
182 1 20 ILE QG 1 23 ARG H 1.800 . 5.500 4.186 4.149 4.280 . 0 0 "[ . 1 .]" 1
183 1 20 ILE HA 1 23 ARG H 1.800 . 3.500 3.112 3.041 3.225 . 0 0 "[ . 1 .]" 1
184 1 21 ARG HA 1 24 ARG H 1.800 . 4.000 4.060 4.016 4.115 0.115 1 0 "[ . 1 .]" 1
185 1 22 ARG HA 1 24 ARG H 1.800 . 5.000 3.591 3.460 3.670 . 0 0 "[ . 1 .]" 1
186 1 23 ARG QG 1 25 ARG HA 1.800 . 5.000 4.229 4.191 4.261 . 0 0 "[ . 1 .]" 1
187 1 2 ILE HA 1 2 ILE MD 1.800 . 5.000 3.660 2.080 3.886 . 0 0 "[ . 1 .]" 1
188 1 2 ILE HA 1 2 ILE QG 1.800 . 4.000 2.482 2.397 3.059 . 0 0 "[ . 1 .]" 1
189 1 2 ILE HA 1 2 ILE MG 1.800 . 4.000 2.406 2.339 2.426 . 0 0 "[ . 1 .]" 1
190 1 3 HIS HA 1 3 HIS HD2 1.800 . 4.000 3.926 3.918 3.935 . 0 0 "[ . 1 .]" 1
191 1 4 HIS HA 1 4 HIS HD2 1.800 . 4.000 4.145 4.124 4.179 0.179 14 0 "[ . 1 .]" 1
192 1 5 ILE HA 1 5 ILE MD 1.800 . 5.000 3.518 3.410 4.138 . 0 0 "[ . 1 .]" 1
193 1 5 ILE HA 1 5 ILE QG 1.800 . 4.000 3.464 3.298 3.493 . 0 0 "[ . 1 .]" 1
194 1 5 ILE HA 1 5 ILE MG 1.800 . 4.000 2.490 2.325 2.531 . 0 0 "[ . 1 .]" 1
195 1 5 ILE H 1 5 ILE HB 1.800 . 4.000 3.660 3.628 3.692 . 0 0 "[ . 1 .]" 1
196 1 5 ILE H 1 5 ILE MD 1.800 . 4.000 1.890 1.624 3.366 0.176 15 0 "[ . 1 .]" 1
197 1 5 ILE H 1 5 ILE QG 1.800 . 3.500 3.060 1.852 3.253 . 0 0 "[ . 1 .]" 1
198 1 5 ILE H 1 5 ILE MG 1.800 . 5.000 1.987 1.912 2.234 . 0 0 "[ . 1 .]" 1
199 1 6 ILE HA 1 6 ILE MD 1.800 . 5.000 4.157 4.154 4.163 . 0 0 "[ . 1 .]" 1
200 1 6 ILE HA 1 6 ILE QG 1.800 . 4.000 3.250 3.242 3.256 . 0 0 "[ . 1 .]" 1
201 1 6 ILE HA 1 6 ILE MG 1.800 . 4.000 2.217 2.195 2.241 . 0 0 "[ . 1 .]" 1
202 1 6 ILE H 1 6 ILE HB 1.800 . 4.000 3.527 3.522 3.534 . 0 0 "[ . 1 .]" 1
203 1 6 ILE H 1 6 ILE MD 1.800 . 4.000 3.479 3.462 3.487 . 0 0 "[ . 1 .]" 1
204 1 6 ILE H 1 6 ILE QG 1.800 . 3.500 1.753 1.714 1.776 0.086 14 0 "[ . 1 .]" 1
205 1 6 ILE H 1 6 ILE MG 1.800 . 5.000 3.026 2.839 3.134 . 0 0 "[ . 1 .]" 1
206 1 9 LEU HA 1 9 LEU QD 1.800 . 6.000 3.065 2.181 3.449 . 0 0 "[ . 1 .]" 1
207 1 9 LEU HA 1 9 LEU HG 1.800 . 3.500 3.522 3.356 3.596 0.096 6 0 "[ . 1 .]" 1
208 1 9 LEU H 1 9 LEU QB 1.800 . 4.000 2.926 2.351 3.223 . 0 0 "[ . 1 .]" 1
209 1 9 LEU H 1 9 LEU QD 1.800 . 6.000 3.054 2.251 3.881 . 0 0 "[ . 1 .]" 1
210 1 9 LEU H 1 9 LEU HG 1.800 . 4.000 2.555 1.925 4.142 0.142 15 0 "[ . 1 .]" 1
211 1 10 PHE HA 1 10 PHE QD 1.800 . 4.000 2.497 2.328 2.955 . 0 0 "[ . 1 .]" 1
212 1 10 PHE H 1 10 PHE QD 1.800 . 4.000 3.963 3.878 4.054 0.054 12 0 "[ . 1 .]" 1
213 1 11 SER H 1 11 SER HA 1.800 . 3.000 2.851 2.844 2.859 . 0 0 "[ . 1 .]" 1
214 1 12 ALA H 1 12 ALA MB 1.800 . 5.000 2.300 2.263 2.325 . 0 0 "[ . 1 .]" 1
215 1 14 LYS HA 1 14 LYS QD 1.800 . 4.500 4.099 4.026 4.122 . 0 0 "[ . 1 .]" 1
216 1 14 LYS HA 1 14 LYS QG 1.800 . 4.000 2.338 2.324 2.373 . 0 0 "[ . 1 .]" 1
217 1 14 LYS H 1 14 LYS QB 1.800 . 3.500 2.352 2.322 2.420 . 0 0 "[ . 1 .]" 1
218 1 14 LYS H 1 14 LYS QD 1.800 . 4.000 3.423 3.376 3.474 . 0 0 "[ . 1 .]" 1
219 1 15 ALA H 1 15 ALA MB 1.800 . 5.000 2.249 2.245 2.256 . 0 0 "[ . 1 .]" 1
220 1 16 ILE HA 1 16 ILE MD 1.800 . 4.000 2.857 2.559 3.006 . 0 0 "[ . 1 .]" 1
221 1 16 ILE HA 1 16 ILE QG 1.800 . 3.500 2.263 2.249 2.290 . 0 0 "[ . 1 .]" 1
222 1 16 ILE HA 1 16 ILE MG 1.800 . 4.000 2.533 2.464 2.617 . 0 0 "[ . 1 .]" 1
223 1 16 ILE QG 1 16 ILE MG 1.800 . 6.000 2.052 2.047 2.065 . 0 0 "[ . 1 .]" 1
224 1 16 ILE H 1 16 ILE HB 1.800 . 3.000 2.317 2.242 2.371 . 0 0 "[ . 1 .]" 1
225 1 16 ILE H 1 16 ILE MD 1.800 . 5.000 2.103 2.008 2.238 . 0 0 "[ . 1 .]" 1
226 1 16 ILE H 1 16 ILE QG 1.800 . 4.000 3.439 3.344 3.565 . 0 0 "[ . 1 .]" 1
227 1 16 ILE H 1 16 ILE MG 1.800 . 5.000 3.718 3.664 3.750 . 0 0 "[ . 1 .]" 1
228 1 17 HIS HA 1 17 HIS HD2 1.800 . 4.000 3.884 3.866 3.898 . 0 0 "[ . 1 .]" 1
229 1 17 HIS H 1 17 HIS QB 1.800 . 3.500 2.154 2.142 2.172 . 0 0 "[ . 1 .]" 1
230 1 18 ARG HA 1 18 ARG QG 1.800 . 4.000 2.274 2.255 2.292 . 0 0 "[ . 1 .]" 1
231 1 18 ARG QB 1 18 ARG QG 1.800 . 5.000 2.103 2.102 2.105 . 0 0 "[ . 1 .]" 1
232 1 18 ARG QB 1 18 ARG QD 1.800 . 5.000 2.549 2.502 2.604 . 0 0 "[ . 1 .]" 1
233 1 18 ARG QD 1 18 ARG QG 1.800 . 5.000 1.979 1.972 1.987 . 0 0 "[ . 1 .]" 1
234 1 18 ARG HA 1 18 ARG QD 1.800 . 5.000 4.127 4.113 4.143 . 0 0 "[ . 1 .]" 1
235 1 18 ARG HA 1 18 ARG HE 1.800 . 4.000 4.100 4.091 4.112 0.112 12 0 "[ . 1 .]" 1
236 1 18 ARG QB 1 18 ARG HE 1.800 . 4.000 1.679 1.657 1.707 0.143 14 0 "[ . 1 .]" 1
237 1 18 ARG H 1 18 ARG HA 1.800 . 3.000 2.974 2.970 2.976 . 0 0 "[ . 1 .]" 1
238 1 18 ARG H 1 18 ARG QG 1.800 . 5.000 2.776 2.734 2.827 . 0 0 "[ . 1 .]" 1
239 1 19 LEU HA 1 19 LEU QD 1.800 . 6.000 2.262 2.249 2.274 . 0 0 "[ . 1 .]" 1
240 1 19 LEU HA 1 19 LEU HG 1.800 . 4.000 3.471 3.444 3.491 . 0 0 "[ . 1 .]" 1
241 1 19 LEU H 1 19 LEU QD 1.800 . 6.000 3.748 3.736 3.756 . 0 0 "[ . 1 .]" 1
242 1 20 ILE HA 1 20 ILE QG 1.800 . 4.000 3.040 3.031 3.048 . 0 0 "[ . 1 .]" 1
243 1 20 ILE HA 1 20 ILE MG 1.800 . 4.000 2.975 2.965 2.986 . 0 0 "[ . 1 .]" 1
244 1 20 ILE H 1 20 ILE HA 1.800 . 3.000 2.903 2.898 2.910 . 0 0 "[ . 1 .]" 1
245 1 20 ILE H 1 20 ILE HB 1.800 . 3.500 3.336 3.324 3.350 . 0 0 "[ . 1 .]" 1
246 1 20 ILE H 1 20 ILE MD 1.800 . 5.000 4.162 4.152 4.171 . 0 0 "[ . 1 .]" 1
247 1 20 ILE H 1 20 ILE QG 1.800 . 4.500 3.503 3.489 3.521 . 0 0 "[ . 1 .]" 1
248 1 20 ILE H 1 20 ILE MG 1.800 . 4.000 1.625 1.617 1.634 0.183 10 0 "[ . 1 .]" 1
249 1 21 ARG HA 1 21 ARG QD 1.800 . 4.500 4.133 4.059 4.163 . 0 0 "[ . 1 .]" 1
250 1 21 ARG QB 1 21 ARG QD 1.800 . 5.000 2.297 2.159 2.487 . 0 0 "[ . 1 .]" 1
251 1 21 ARG QD 1 21 ARG QG 1.800 . 5.000 2.025 1.978 2.097 . 0 0 "[ . 1 .]" 1
252 1 21 ARG QB 1 21 ARG HE 1.800 . 5.000 2.467 1.850 4.263 . 0 0 "[ . 1 .]" 1
253 1 21 ARG HE 1 21 ARG QG 1.800 . 3.500 2.864 2.576 3.184 . 0 0 "[ . 1 .]" 1
254 1 21 ARG H 1 21 ARG HA 1.800 . 3.000 2.812 2.802 2.831 . 0 0 "[ . 1 .]" 1
255 1 21 ARG H 1 21 ARG QB 1.800 . 3.500 2.448 2.435 2.475 . 0 0 "[ . 1 .]" 1
256 1 21 ARG H 1 21 ARG QD 1.800 . 4.000 3.571 3.471 3.622 . 0 0 "[ . 1 .]" 1
257 1 21 ARG H 1 21 ARG QG 1.800 . 3.500 2.119 2.081 2.164 . 0 0 "[ . 1 .]" 1
258 1 22 ARG HA 1 22 ARG QD 1.800 . 4.500 4.110 4.052 4.129 . 0 0 "[ . 1 .]" 1
259 1 22 ARG HA 1 22 ARG QG 1.800 . 4.000 2.311 2.267 2.352 . 0 0 "[ . 1 .]" 1
260 1 22 ARG HA 1 22 ARG HE 1.800 . 4.500 4.228 3.952 4.561 0.061 8 0 "[ . 1 .]" 1
261 1 22 ARG QB 1 22 ARG HE 1.800 . 4.000 2.064 1.802 2.380 . 0 0 "[ . 1 .]" 1
262 1 22 ARG HE 1 22 ARG QG 1.800 . 3.500 2.526 2.364 2.709 . 0 0 "[ . 1 .]" 1
263 1 22 ARG H 1 22 ARG HA 1.800 . 3.000 2.896 2.884 2.909 . 0 0 "[ . 1 .]" 1
264 1 22 ARG H 1 22 ARG QB 1.800 . 3.500 2.304 2.267 2.362 . 0 0 "[ . 1 .]" 1
265 1 22 ARG H 1 22 ARG QD 1.800 . 4.500 3.752 3.486 4.138 . 0 0 "[ . 1 .]" 1
266 1 22 ARG H 1 22 ARG QG 1.800 . 5.000 2.523 2.371 2.656 . 0 0 "[ . 1 .]" 1
267 1 23 ARG HA 1 23 ARG QD 1.800 . 4.000 2.380 2.308 2.532 . 0 0 "[ . 1 .]" 1
268 1 23 ARG HA 1 23 ARG QG 1.800 . 4.000 2.432 2.389 2.467 . 0 0 "[ . 1 .]" 1
269 1 23 ARG HA 1 23 ARG HE 1.800 . 4.500 4.173 3.933 4.438 . 0 0 "[ . 1 .]" 1
270 1 23 ARG QB 1 23 ARG HE 1.800 . 4.500 4.082 4.070 4.092 . 0 0 "[ . 1 .]" 1
271 1 23 ARG HE 1 23 ARG QG 1.800 . 3.500 2.244 2.187 2.295 . 0 0 "[ . 1 .]" 1
272 1 23 ARG H 1 23 ARG QD 1.800 . 5.000 4.224 4.138 4.332 . 0 0 "[ . 1 .]" 1
273 1 23 ARG H 1 23 ARG QG 1.800 . 5.000 4.137 4.121 4.157 . 0 0 "[ . 1 .]" 1
274 1 24 ARG HA 1 24 ARG QD 1.800 . 5.000 3.994 2.305 4.495 . 0 0 "[ . 1 .]" 1
275 1 24 ARG HA 1 24 ARG QG 1.800 . 4.000 2.711 2.258 3.299 . 0 0 "[ . 1 .]" 1
276 1 24 ARG HA 1 24 ARG HE 1.800 . 5.000 4.455 3.882 5.006 0.006 3 0 "[ . 1 .]" 1
277 1 24 ARG QB 1 24 ARG HE 1.800 . 4.000 2.266 1.857 2.593 . 0 0 "[ . 1 .]" 1
278 1 24 ARG H 1 24 ARG HA 1.800 . 3.000 2.840 2.822 2.852 . 0 0 "[ . 1 .]" 1
279 1 24 ARG H 1 24 ARG QD 1.800 . 5.000 3.928 3.541 4.353 . 0 0 "[ . 1 .]" 1
280 1 24 ARG H 1 24 ARG QG 1.800 . 5.000 2.500 1.728 4.084 0.072 5 0 "[ . 1 .]" 1
281 1 25 ARG HA 1 25 ARG QD 1.800 . 5.000 4.148 3.793 4.486 . 0 0 "[ . 1 .]" 1
282 1 25 ARG H 1 25 ARG HA 1.800 . 3.000 2.833 2.827 2.848 . 0 0 "[ . 1 .]" 1
283 1 25 ARG H 1 25 ARG QD 1.800 . 5.000 3.792 3.372 4.215 . 0 0 "[ . 1 .]" 1
284 1 25 ARG H 1 25 ARG QG 1.800 . 4.000 1.992 1.756 2.235 0.044 14 0 "[ . 1 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 104
_Distance_constraint_stats_list.Viol_total 68.616
_Distance_constraint_stats_list.Viol_max 0.097
_Distance_constraint_stats_list.Viol_rms 0.0302
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0218
_Distance_constraint_stats_list.Viol_average_violations_only 0.0440
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 12 ALA 1.156 0.097 4 0 "[ . 1 .]"
1 13 GLY 0.249 0.048 4 0 "[ . 1 .]"
1 15 ALA 1.884 0.097 4 0 "[ . 1 .]"
1 16 ILE 1.768 0.096 8 0 "[ . 1 .]"
1 18 ARG 0.654 0.085 15 0 "[ . 1 .]"
1 19 LEU 0.947 0.079 12 0 "[ . 1 .]"
1 20 ILE 1.519 0.096 8 0 "[ . 1 .]"
1 21 ARG 0.049 0.027 13 0 "[ . 1 .]"
1 22 ARG 0.654 0.085 15 0 "[ . 1 .]"
1 23 ARG 0.220 0.030 4 0 "[ . 1 .]"
1 24 ARG 0.049 0.027 13 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 21 ARG O 1 24 ARG H 1.800 . 2.400 2.348 2.240 2.427 0.027 13 0 "[ . 1 .]" 2
2 1 21 ARG O 1 24 ARG N 2.800 2.800 3.400 3.114 2.942 3.277 . 0 0 "[ . 1 .]" 2
3 1 19 LEU O 1 23 ARG H 1.800 . 2.400 2.405 2.279 2.430 0.030 4 0 "[ . 1 .]" 2
4 1 19 LEU O 1 23 ARG N 2.800 2.800 3.400 2.948 2.828 2.989 . 0 0 "[ . 1 .]" 2
5 1 18 ARG O 1 22 ARG H 1.800 . 2.400 1.826 1.781 1.876 0.019 15 0 "[ . 1 .]" 2
6 1 18 ARG O 1 22 ARG N 2.800 2.800 3.400 2.759 2.715 2.804 0.085 15 0 "[ . 1 .]" 2
7 1 12 ALA O 1 15 ALA H 1.800 . 2.400 2.280 2.245 2.313 . 0 0 "[ . 1 .]" 2
8 1 12 ALA O 1 15 ALA N 2.800 2.800 3.400 2.723 2.703 2.737 0.097 4 0 "[ . 1 .]" 2
9 1 16 ILE O 1 20 ILE H 1.800 . 2.400 2.486 2.476 2.496 0.096 8 0 "[ . 1 .]" 2
10 1 16 ILE O 1 20 ILE N 2.800 2.800 3.400 3.416 3.401 3.423 0.023 15 0 "[ . 1 .]" 2
11 1 15 ALA O 1 19 LEU H 1.800 . 2.400 2.448 2.421 2.479 0.079 12 0 "[ . 1 .]" 2
12 1 15 ALA O 1 19 LEU N 2.800 2.800 3.400 3.229 3.145 3.285 . 0 0 "[ . 1 .]" 2
13 1 13 GLY O 1 16 ILE H 1.800 . 2.400 2.411 2.364 2.448 0.048 4 0 "[ . 1 .]" 2
14 1 13 GLY O 1 16 ILE N 2.800 2.800 3.400 2.934 2.863 3.001 . 0 0 "[ . 1 .]" 2
stop_
save_
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