NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649315 |
6pv0   |
30641 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6pv0
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 297
_Distance_constraint_stats_list.Viol_count 192
_Distance_constraint_stats_list.Viol_total 442.185
_Distance_constraint_stats_list.Viol_max 1.271
_Distance_constraint_stats_list.Viol_rms 0.0798
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0149
_Distance_constraint_stats_list.Viol_average_violations_only 0.2303
_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 ARG 0.000 0.000 . 0 "[ . 1]"
1 2 PRO 0.171 0.087 5 0 "[ . 1]"
1 3 PHE 3.922 0.638 7 4 "[ -. +* *]"
1 4 NLE 0.530 0.189 9 0 "[ . 1]"
1 5 CYS 4.577 0.859 3 4 "[ +-.* *1]"
1 6 THR 0.825 0.279 7 0 "[ . 1]"
1 7 TRP 7.194 0.849 2 2 "[ + . -]"
1 8 DPR 1.156 0.122 1 0 "[ . 1]"
1 9 GLY 0.000 0.000 . 0 "[ . 1]"
1 10 CYS 1.259 0.849 2 1 "[ + . 1]"
1 11 GLY 0.374 0.189 9 0 "[ . 1]"
1 12 LYS 4.753 0.950 10 2 "[ * +]"
1 13 ARG 2.055 0.950 10 2 "[ - +]"
1 14 PHE 4.187 0.755 1 4 "[+* .- *1]"
1 15 THR 0.637 0.280 8 0 "[ . 1]"
1 16 ARG 5.132 0.755 1 5 "[+* .-* *1]"
1 17 SER 2.984 0.638 7 4 "[ -. +* *]"
1 18 ASP 1.313 0.197 1 0 "[ . 1]"
1 19 GLU 0.000 0.000 . 0 "[ . 1]"
1 20 LEU 1.819 0.513 4 1 "[ +. 1]"
1 21 GLN 0.307 0.092 10 0 "[ . 1]"
1 22 ARG 0.778 0.397 1 0 "[ . 1]"
1 23 HIS 9.295 1.271 2 6 "[ +*-.* **1]"
1 24 LYS 8.622 1.271 2 4 "[ +-*. * 1]"
1 25 ARG 8.120 0.600 2 2 "[ +- . 1]"
1 26 THR 0.000 0.000 . 0 "[ . 1]"
1 27 HIS 1.858 0.732 10 1 "[ . +]"
1 28 THR 0.022 0.022 10 0 "[ . 1]"
1 29 GLY 0.000 0.000 . 0 "[ . 1]"
1 30 GLU 0.000 0.000 . 0 "[ . 1]"
1 31 LYS 0.000 0.000 . 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 8 DPR HB2 1 8 DPR HB3 1.750 . 2.133 1.573 1.573 1.575 . 0 0 "[ . 1]" 1
2 1 16 ARG QB 1 16 ARG QG 1.894 . 2.342 2.074 2.005 2.084 . 0 0 "[ . 1]" 1
3 1 19 GLU HA 1 19 GLU HB3 1.936 . 2.405 2.193 2.172 2.215 . 0 0 "[ . 1]" 1
4 1 24 LYS QD 1 24 LYS QE 2.211 . 2.822 1.884 1.833 1.953 . 0 0 "[ . 1]" 1
5 1 21 GLN QB 1 21 GLN QG 2.263 . 2.903 2.086 2.084 2.087 . 0 0 "[ . 1]" 1
6 1 22 ARG H 1 22 ARG HB2 2.344 . 3.031 2.517 2.173 3.297 0.266 2 0 "[ . 1]" 1
7 1 5 CYS HB2 1 14 PHE QE 2.371 . 3.074 2.330 2.025 2.548 . 0 0 "[ . 1]" 1
8 1 16 ARG H 1 16 ARG QG 2.388 . 3.101 2.940 2.701 3.102 0.001 5 0 "[ . 1]" 1
9 1 10 CYS H 1 10 CYS HA 2.401 . 3.122 2.399 2.220 2.607 . 0 0 "[ . 1]" 1
10 1 22 ARG H 1 22 ARG HB3 2.551 . 3.365 2.461 2.318 2.918 . 0 0 "[ . 1]" 1
11 1 27 HIS HA 1 28 THR H 2.552 . 3.366 2.824 2.359 3.223 . 0 0 "[ . 1]" 1
12 1 3 PHE QD 1 20 LEU HB2 2.593 . 3.433 2.795 2.620 3.100 . 0 0 "[ . 1]" 1
13 1 24 LYS H 1 24 LYS QD 2.675 . 3.569 3.899 3.480 4.169 0.600 2 2 "[ +- . 1]" 1
14 1 19 GLU HA 1 22 ARG H 2.757 . 3.707 3.038 2.921 3.156 . 0 0 "[ . 1]" 1
15 1 30 GLU HA 1 31 LYS H 2.764 . 3.719 2.553 1.950 2.811 . 0 0 "[ . 1]" 1
16 1 12 LYS H 1 12 LYS HG2 2.769 . 3.727 3.713 3.675 3.744 0.017 2 0 "[ . 1]" 1
17 1 3 PHE QE 1 20 LEU MD2 2.795 . 3.772 3.281 2.446 3.603 . 0 0 "[ . 1]" 1
18 1 19 GLU H 1 19 GLU HB3 2.808 . 3.794 3.481 3.456 3.505 . 0 0 "[ . 1]" 1
19 1 3 PHE QD 1 20 LEU HB3 2.901 . 3.953 3.832 3.593 4.097 0.144 4 0 "[ . 1]" 1
20 1 3 PHE HA 1 20 LEU MD2 2.942 . 4.024 3.289 2.869 3.650 . 0 0 "[ . 1]" 1
21 1 4 NLE HG2 1 5 CYS H 2.943 . 4.026 2.743 2.630 2.803 . 0 0 "[ . 1]" 1
22 1 20 LEU HA 1 22 ARG H 2.973 . 4.078 3.345 3.235 3.481 . 0 0 "[ . 1]" 1
23 1 3 PHE HB2 1 20 LEU HB2 3.001 . 4.127 2.562 2.382 3.081 . 0 0 "[ . 1]" 1
24 1 12 LYS QE 1 13 ARG QB 3.138 . 4.369 4.238 3.634 4.484 0.115 8 0 "[ . 1]" 1
25 1 10 CYS H 1 11 GLY H 3.238 . 4.549 3.496 2.840 3.900 . 0 0 "[ . 1]" 1
26 1 2 PRO HB2 1 2 PRO HD3 3.570 . 5.163 3.500 3.451 3.559 . 0 0 "[ . 1]" 1
27 1 25 ARG QB 1 25 ARG HG2 1.754 . 2.138 2.358 2.295 2.404 0.266 7 0 "[ . 1]" 1
28 1 8 DPR HD2 1 8 DPR HD3 1.806 . 2.214 1.775 1.774 1.776 . 0 0 "[ . 1]" 1
29 1 8 DPR HG2 1 8 DPR HG3 1.928 . 2.392 1.775 1.774 1.776 . 0 0 "[ . 1]" 1
30 1 7 TRP HH2 1 7 TRP HZ3 1.936 . 2.405 2.434 2.430 2.438 0.033 3 0 "[ . 1]" 1
31 1 20 LEU MD1 1 20 LEU HG 2.050 . 2.575 2.124 2.122 2.126 . 0 0 "[ . 1]" 1
32 1 7 TRP HA 1 8 DPR HD2 2.050 . 2.575 2.084 2.060 2.115 . 0 0 "[ . 1]" 1
33 1 5 CYS HA 1 5 CYS HB2 2.066 . 2.600 2.391 2.368 2.454 . 0 0 "[ . 1]" 1
34 1 12 LYS HA 1 13 ARG H 2.069 . 2.604 2.188 2.155 2.216 . 0 0 "[ . 1]" 1
35 1 4 NLE HD2 1 4 NLE HE1 2.084 . 2.627 2.312 2.177 2.352 . 0 0 "[ . 1]" 1
36 1 6 THR HB 1 6 THR MG 2.084 . 2.627 2.133 2.127 2.136 . 0 0 "[ . 1]" 1
37 1 1 ARG QB 1 1 ARG QD 2.114 . 2.673 2.222 2.098 2.342 . 0 0 "[ . 1]" 1
38 1 20 LEU MD2 1 20 LEU HG 2.117 . 2.677 2.126 2.124 2.127 . 0 0 "[ . 1]" 1
39 1 11 GLY H 1 11 GLY QA 2.132 . 2.700 2.321 2.227 2.456 . 0 0 "[ . 1]" 1
40 1 7 TRP HA 1 8 DPR HD3 2.140 . 2.712 2.328 2.291 2.382 . 0 0 "[ . 1]" 1
41 1 26 THR HB 1 26 THR MG 2.153 . 2.733 2.131 2.130 2.133 . 0 0 "[ . 1]" 1
42 1 14 PHE HB2 1 14 PHE QD 2.160 . 2.743 2.347 2.286 2.403 . 0 0 "[ . 1]" 1
43 1 13 ARG HA 1 14 PHE H 2.179 . 2.772 2.237 2.184 2.294 . 0 0 "[ . 1]" 1
44 1 31 LYS QD 1 31 LYS QE 2.188 . 2.786 2.054 1.999 2.091 . 0 0 "[ . 1]" 1
45 1 3 PHE HB3 1 3 PHE QD 2.188 . 2.786 2.438 2.370 2.526 . 0 0 "[ . 1]" 1
46 1 3 PHE HA 1 4 NLE H 2.188 . 2.786 2.291 2.242 2.393 . 0 0 "[ . 1]" 1
47 1 3 PHE HB2 1 3 PHE QD 2.199 . 2.803 2.331 2.273 2.379 . 0 0 "[ . 1]" 1
48 1 28 THR HB 1 28 THR MG 2.211 . 2.822 2.136 2.134 2.140 . 0 0 "[ . 1]" 1
49 1 13 ARG QB 1 13 ARG QD 2.216 . 2.830 2.247 2.122 2.342 . 0 0 "[ . 1]" 1
50 1 18 ASP HA 1 18 ASP HB3 2.216 . 2.830 2.689 2.414 3.027 0.197 1 0 "[ . 1]" 1
51 1 14 PHE HB3 1 14 PHE QD 2.218 . 2.833 2.401 2.347 2.483 . 0 0 "[ . 1]" 1
52 1 4 NLE HA 1 5 CYS H 2.218 . 2.833 2.165 2.124 2.205 . 0 0 "[ . 1]" 1
53 1 24 LYS HA 1 27 HIS HD2 2.226 . 2.845 2.309 2.154 2.455 . 0 0 "[ . 1]" 1
54 1 18 ASP HA 1 18 ASP HB2 2.228 . 2.849 2.611 2.387 3.033 0.184 5 0 "[ . 1]" 1
55 1 8 DPR HA 1 8 DPR HB3 2.236 . 2.861 2.977 2.963 2.983 0.122 1 0 "[ . 1]" 1
56 1 23 HIS HA 1 23 HIS HB2 2.250 . 2.883 2.373 2.349 2.391 . 0 0 "[ . 1]" 1
57 1 13 ARG QD 1 13 ARG HG3 2.258 . 2.895 2.297 2.173 2.383 . 0 0 "[ . 1]" 1
58 1 8 DPR HD3 1 8 DPR HG3 2.269 . 2.913 2.305 2.298 2.317 . 0 0 "[ . 1]" 1
59 1 18 ASP HA 1 21 GLN QB 2.275 . 2.922 2.487 2.242 2.848 . 0 0 "[ . 1]" 1
60 1 25 ARG H 1 25 ARG QB 2.275 . 2.922 2.415 2.348 2.495 . 0 0 "[ . 1]" 1
61 1 1 ARG HA 1 2 PRO HD3 2.278 . 2.927 2.224 2.028 2.367 . 0 0 "[ . 1]" 1
62 1 15 THR HB 1 15 THR MG 2.278 . 2.927 2.139 2.135 2.141 . 0 0 "[ . 1]" 1
63 1 6 THR HA 1 6 THR MG 2.287 . 2.941 2.567 2.248 3.220 0.279 7 0 "[ . 1]" 1
64 1 5 CYS HB2 1 23 HIS HD2 2.297 . 2.956 2.866 2.758 3.131 0.175 3 0 "[ . 1]" 1
65 1 26 THR HA 1 26 THR MG 2.303 . 2.966 2.363 2.337 2.400 . 0 0 "[ . 1]" 1
66 1 14 PHE HA 1 14 PHE QD 2.316 . 2.987 2.869 2.675 2.995 0.008 4 0 "[ . 1]" 1
67 1 24 LYS HA 1 24 LYS QB 2.326 . 3.002 2.374 2.287 2.432 . 0 0 "[ . 1]" 1
68 1 20 LEU HA 1 20 LEU MD1 2.326 . 3.002 2.160 2.131 2.194 . 0 0 "[ . 1]" 1
69 1 25 ARG HA 1 25 ARG HG3 2.333 . 3.014 3.065 2.831 3.266 0.252 7 0 "[ . 1]" 1
70 1 7 TRP H 1 7 TRP HB3 2.333 . 3.014 2.570 2.522 2.678 . 0 0 "[ . 1]" 1
71 1 2 PRO HA 1 2 PRO HB3 2.333 . 3.014 2.309 2.285 2.324 . 0 0 "[ . 1]" 1
72 1 13 ARG HA 1 13 ARG QB 2.337 . 3.020 2.386 2.353 2.421 . 0 0 "[ . 1]" 1
73 1 7 TRP H 1 7 TRP HB2 2.337 . 3.020 2.571 2.440 2.655 . 0 0 "[ . 1]" 1
74 1 23 HIS H 1 23 HIS HB3 2.337 . 3.020 2.356 2.311 2.409 . 0 0 "[ . 1]" 1
75 1 20 LEU HA 1 20 LEU HB2 2.340 . 3.025 2.398 2.385 2.417 . 0 0 "[ . 1]" 1
76 1 20 LEU H 1 20 LEU HB3 2.344 . 3.031 2.411 2.385 2.432 . 0 0 "[ . 1]" 1
77 1 10 CYS HA 1 10 CYS QB 2.355 . 3.048 2.346 2.326 2.360 . 0 0 "[ . 1]" 1
78 1 12 LYS HA 1 12 LYS HG2 2.355 . 3.048 3.300 3.037 3.757 0.709 5 2 "[ + -]" 1
79 1 14 PHE QD 1 20 LEU MD1 2.355 . 3.048 2.364 2.298 2.453 . 0 0 "[ . 1]" 1
80 1 3 PHE QE 1 16 ARG HA 2.359 . 3.055 2.813 2.580 3.332 0.277 3 0 "[ . 1]" 1
81 1 10 CYS H 1 10 CYS QB 2.359 . 3.055 2.237 2.203 2.277 . 0 0 "[ . 1]" 1
82 1 13 ARG HA 1 13 ARG HG3 2.363 . 3.061 2.961 2.732 3.112 0.051 2 0 "[ . 1]" 1
83 1 20 LEU HB3 1 20 LEU HG 2.363 . 3.061 2.455 2.441 2.463 . 0 0 "[ . 1]" 1
84 1 19 GLU HA 1 19 GLU HB2 2.367 . 3.067 3.009 2.992 3.018 . 0 0 "[ . 1]" 1
85 1 12 LYS H 1 12 LYS QB 2.367 . 3.067 2.304 2.215 2.406 . 0 0 "[ . 1]" 1
86 1 21 GLN H 1 21 GLN QB 2.392 . 3.107 2.400 2.351 2.462 . 0 0 "[ . 1]" 1
87 1 24 LYS H 1 24 LYS QB 2.394 . 3.111 2.246 2.183 2.364 . 0 0 "[ . 1]" 1
88 1 5 CYS HB2 1 20 LEU MD1 2.400 . 3.120 2.434 2.170 2.795 . 0 0 "[ . 1]" 1
89 1 3 PHE HA 1 3 PHE HB3 2.413 . 3.141 2.501 2.470 2.534 . 0 0 "[ . 1]" 1
90 1 27 HIS HA 1 27 HIS HB3 2.413 . 3.141 2.453 2.422 2.495 . 0 0 "[ . 1]" 1
91 1 19 GLU H 1 19 GLU HB2 2.416 . 3.146 2.380 2.278 2.503 . 0 0 "[ . 1]" 1
92 1 12 LYS HA 1 12 LYS QB 2.420 . 3.152 2.389 2.353 2.471 . 0 0 "[ . 1]" 1
93 1 13 ARG H 1 13 ARG QB 2.421 . 3.154 2.440 2.397 2.518 . 0 0 "[ . 1]" 1
94 1 7 TRP HA 1 7 TRP HB2 2.422 . 3.155 2.514 2.486 2.571 . 0 0 "[ . 1]" 1
95 1 25 ARG HA 1 25 ARG QB 2.422 . 3.155 2.384 2.348 2.403 . 0 0 "[ . 1]" 1
96 1 14 PHE H 1 14 PHE HB2 2.422 . 3.155 2.748 2.613 2.819 . 0 0 "[ . 1]" 1
97 1 5 CYS HA 1 20 LEU MD1 2.425 . 3.160 2.302 2.119 2.563 . 0 0 "[ . 1]" 1
98 1 16 ARG HD2 1 16 ARG HG3 2.426 . 3.162 2.507 2.369 3.020 . 0 0 "[ . 1]" 1
99 1 14 PHE HA 1 14 PHE HB3 2.427 . 3.163 2.443 2.419 2.480 . 0 0 "[ . 1]" 1
100 1 28 THR HA 1 28 THR MG 2.429 . 3.167 2.400 2.272 3.189 0.022 10 0 "[ . 1]" 1
101 1 4 NLE HA 1 4 NLE HB2 2.431 . 3.170 3.017 3.015 3.019 . 0 0 "[ . 1]" 1
102 1 2 PRO HA 1 3 PHE H 2.432 . 3.171 2.248 2.172 2.297 . 0 0 "[ . 1]" 1
103 1 14 PHE HB2 1 16 ARG H 2.434 . 3.174 3.497 3.064 3.929 0.755 1 4 "[+* .- *1]" 1
104 1 23 HIS HA 1 23 HIS HB3 2.437 . 3.180 3.012 3.008 3.018 . 0 0 "[ . 1]" 1
105 1 27 HIS H 1 27 HIS HB2 2.438 . 3.181 2.530 2.481 2.595 . 0 0 "[ . 1]" 1
106 1 8 DPR HD2 1 8 DPR HG2 2.439 . 3.182 2.305 2.299 2.315 . 0 0 "[ . 1]" 1
107 1 26 THR H 1 26 THR MG 2.446 . 3.194 2.283 2.232 2.340 . 0 0 "[ . 1]" 1
108 1 1 ARG HA 1 2 PRO HD2 2.448 . 3.197 2.301 2.094 2.614 . 0 0 "[ . 1]" 1
109 1 31 LYS HA 1 31 LYS HB2 2.451 . 3.202 2.593 2.466 3.020 . 0 0 "[ . 1]" 1
110 1 8 DPR HA 1 9 GLY H 2.453 . 3.205 2.156 2.150 2.165 . 0 0 "[ . 1]" 1
111 1 3 PHE HA 1 3 PHE QD 2.457 . 3.212 2.769 2.564 2.959 . 0 0 "[ . 1]" 1
112 1 27 HIS HB2 1 27 HIS HD2 2.459 . 3.215 2.641 2.627 2.654 . 0 0 "[ . 1]" 1
113 1 2 PRO HD3 1 2 PRO HG3 2.462 . 3.220 2.293 2.270 2.321 . 0 0 "[ . 1]" 1
114 1 16 ARG HA 1 16 ARG HG3 2.464 . 3.223 3.154 2.933 3.753 0.530 7 1 "[ . + 1]" 1
115 1 20 LEU MD1 1 23 HIS HD2 2.473 . 3.237 2.978 2.848 3.418 0.181 5 0 "[ . 1]" 1
116 1 22 ARG HB2 1 22 ARG HD3 2.473 . 3.237 3.017 2.402 3.634 0.397 1 0 "[ . 1]" 1
117 1 4 NLE H 1 4 NLE HB2 2.484 . 3.256 2.836 2.446 2.955 . 0 0 "[ . 1]" 1
118 1 25 ARG H 1 25 ARG HG2 2.485 . 3.257 3.417 3.156 3.700 0.443 10 0 "[ . 1]" 1
119 1 12 LYS HA 1 12 LYS HG3 2.487 . 3.260 2.547 2.444 2.977 . 0 0 "[ . 1]" 1
120 1 3 PHE HB3 1 20 LEU MD2 2.492 . 3.268 2.166 2.083 2.340 . 0 0 "[ . 1]" 1
121 1 5 CYS H 1 5 CYS HB3 2.499 . 3.280 2.366 2.315 2.465 . 0 0 "[ . 1]" 1
122 1 20 LEU H 1 20 LEU HB2 2.500 . 3.281 2.626 2.583 2.667 . 0 0 "[ . 1]" 1
123 1 14 PHE QD 1 19 GLU HB3 2.503 . 3.286 2.325 2.120 2.680 . 0 0 "[ . 1]" 1
124 1 3 PHE QD 1 20 LEU MD2 2.504 . 3.287 2.607 2.399 2.849 . 0 0 "[ . 1]" 1
125 1 20 LEU HB3 1 20 LEU MD2 2.504 . 3.288 2.320 2.301 2.343 . 0 0 "[ . 1]" 1
126 1 20 LEU HB3 1 20 LEU MD1 2.506 . 3.291 3.201 3.196 3.206 . 0 0 "[ . 1]" 1
127 1 12 LYS HG2 1 14 PHE QE 2.516 . 3.308 3.174 3.025 3.413 0.105 10 0 "[ . 1]" 1
128 1 5 CYS HA 1 5 CYS HB3 2.524 . 3.320 3.016 3.011 3.027 . 0 0 "[ . 1]" 1
129 1 15 THR HA 1 15 THR MG 2.526 . 3.324 2.303 2.241 2.343 . 0 0 "[ . 1]" 1
130 1 23 HIS HB3 1 23 HIS HD2 2.536 . 3.340 2.818 2.794 2.854 . 0 0 "[ . 1]" 1
131 1 14 PHE HB3 1 19 GLU HB2 2.547 . 3.358 2.500 2.038 2.967 . 0 0 "[ . 1]" 1
132 1 14 PHE H 1 14 PHE QD 2.547 . 3.358 2.947 2.727 3.202 . 0 0 "[ . 1]" 1
133 1 26 THR H 1 27 HIS H 2.548 . 3.359 2.458 2.332 2.541 . 0 0 "[ . 1]" 1
134 1 19 GLU H 1 19 GLU QG 2.552 . 3.366 2.435 2.187 2.692 . 0 0 "[ . 1]" 1
135 1 7 TRP HB3 1 7 TRP HD1 2.553 . 3.368 3.775 3.769 3.790 0.422 3 0 "[ . 1]" 1
136 1 21 GLN HA 1 21 GLN HG3 2.554 . 3.370 3.002 2.895 3.148 . 0 0 "[ . 1]" 1
137 1 17 SER HA 1 20 LEU HB3 2.560 . 3.379 2.591 2.429 2.871 . 0 0 "[ . 1]" 1
138 1 25 ARG QD 1 25 ARG HG2 2.562 . 3.383 2.315 2.176 2.369 . 0 0 "[ . 1]" 1
139 1 14 PHE HB3 1 16 ARG H 2.566 . 3.389 2.556 2.380 2.827 . 0 0 "[ . 1]" 1
140 1 12 LYS QB 1 14 PHE QE 2.567 . 3.391 2.855 2.468 3.092 . 0 0 "[ . 1]" 1
141 1 22 ARG HA 1 22 ARG QG 2.569 . 3.394 2.630 2.429 3.343 . 0 0 "[ . 1]" 1
142 1 24 LYS QE 1 24 LYS QG 2.570 . 3.396 2.420 2.129 2.746 . 0 0 "[ . 1]" 1
143 1 23 HIS H 1 23 HIS HB2 2.571 . 3.398 2.672 2.627 2.735 . 0 0 "[ . 1]" 1
144 1 10 CYS QB 1 27 HIS HE1 2.576 . 3.406 2.705 2.432 2.906 . 0 0 "[ . 1]" 1
145 1 30 GLU HA 1 30 GLU HB2 2.582 . 3.415 2.603 2.454 3.027 . 0 0 "[ . 1]" 1
146 1 2 PRO HD2 1 2 PRO HG2 2.584 . 3.418 2.294 2.266 2.329 . 0 0 "[ . 1]" 1
147 1 12 LYS HG2 1 14 PHE HZ 2.585 . 3.420 2.846 2.369 3.264 . 0 0 "[ . 1]" 1
148 1 7 TRP HB3 1 7 TRP HE3 2.586 . 3.422 2.663 2.634 2.678 . 0 0 "[ . 1]" 1
149 1 25 ARG H 1 25 ARG HA 2.587 . 3.424 2.812 2.789 2.847 . 0 0 "[ . 1]" 1
150 1 23 HIS H 1 23 HIS HA 2.589 . 3.427 2.783 2.773 2.808 . 0 0 "[ . 1]" 1
151 1 25 ARG H 1 26 THR H 2.594 . 3.435 2.687 2.618 2.723 . 0 0 "[ . 1]" 1
152 1 7 TRP H 1 7 TRP HA 2.597 . 3.440 2.881 2.831 2.904 . 0 0 "[ . 1]" 1
153 1 30 GLU HA 1 30 GLU HB3 2.597 . 3.440 2.848 2.418 3.027 . 0 0 "[ . 1]" 1
154 1 25 ARG HA 1 25 ARG HG2 2.602 . 3.448 2.477 2.407 2.545 . 0 0 "[ . 1]" 1
155 1 19 GLU H 1 19 GLU HA 2.604 . 3.451 2.820 2.795 2.836 . 0 0 "[ . 1]" 1
156 1 21 GLN H 1 21 GLN HA 2.604 . 3.452 2.810 2.798 2.824 . 0 0 "[ . 1]" 1
157 1 16 ARG HD3 1 16 ARG HG3 2.606 . 3.455 2.723 2.408 3.015 . 0 0 "[ . 1]" 1
158 1 5 CYS H 1 5 CYS HB2 2.611 . 3.463 2.798 2.612 2.849 . 0 0 "[ . 1]" 1
159 1 10 CYS HA 1 11 GLY H 2.612 . 3.465 2.330 2.196 2.471 . 0 0 "[ . 1]" 1
160 1 31 LYS HA 1 31 LYS HB3 2.613 . 3.466 2.847 2.383 3.028 . 0 0 "[ . 1]" 1
161 1 9 GLY H 1 9 GLY HA3 2.614 . 3.468 2.411 2.377 2.451 . 0 0 "[ . 1]" 1
162 1 26 THR H 1 26 THR HA 2.628 . 3.491 2.863 2.847 2.896 . 0 0 "[ . 1]" 1
163 1 12 LYS QB 1 23 HIS HE1 2.636 . 3.505 3.017 2.701 3.250 . 0 0 "[ . 1]" 1
164 1 3 PHE QD 1 15 THR HA 2.639 . 3.509 2.862 2.639 3.133 . 0 0 "[ . 1]" 1
165 1 24 LYS H 1 24 LYS HA 2.640 . 3.511 2.784 2.770 2.805 . 0 0 "[ . 1]" 1
166 1 29 GLY HA3 1 30 GLU H 2.651 . 3.530 2.821 2.394 3.365 . 0 0 "[ . 1]" 1
167 1 27 HIS H 1 27 HIS HA 2.653 . 3.533 2.894 2.865 2.911 . 0 0 "[ . 1]" 1
168 1 20 LEU H 1 21 GLN H 2.654 . 3.534 2.693 2.647 2.755 . 0 0 "[ . 1]" 1
169 1 16 ARG H 1 19 GLU HB2 2.655 . 3.536 3.040 2.841 3.127 . 0 0 "[ . 1]" 1
170 1 21 GLN QB 1 22 ARG H 2.656 . 3.538 2.369 2.243 2.448 . 0 0 "[ . 1]" 1
171 1 14 PHE QD 1 19 GLU HB2 2.657 . 3.539 3.198 2.962 3.513 . 0 0 "[ . 1]" 1
172 1 21 GLN HA 1 24 LYS QB 2.657 . 3.540 2.660 2.476 2.848 . 0 0 "[ . 1]" 1
173 1 14 PHE QD 1 20 LEU HA 2.659 . 3.543 3.345 3.091 3.612 0.069 4 0 "[ . 1]" 1
174 1 19 GLU HA 1 19 GLU QG 2.661 . 3.546 2.620 2.418 2.801 . 0 0 "[ . 1]" 1
175 1 16 ARG HA 1 17 SER H 2.664 . 3.551 2.206 2.176 2.253 . 0 0 "[ . 1]" 1
176 1 14 PHE QE 1 20 LEU MD1 2.665 . 3.552 2.502 2.339 2.699 . 0 0 "[ . 1]" 1
177 1 3 PHE HA 1 3 PHE HB2 2.671 . 3.563 3.022 3.016 3.028 . 0 0 "[ . 1]" 1
178 1 23 HIS H 1 24 LYS H 2.671 . 3.563 2.776 2.711 2.813 . 0 0 "[ . 1]" 1
179 1 16 ARG HA 1 16 ARG QB 2.672 . 3.564 2.381 2.342 2.420 . 0 0 "[ . 1]" 1
180 1 4 NLE H 1 20 LEU MD2 2.673 . 3.566 2.779 2.540 3.408 . 0 0 "[ . 1]" 1
181 1 4 NLE HA 1 4 NLE HG2 2.676 . 3.571 2.592 2.531 2.631 . 0 0 "[ . 1]" 1
182 1 21 GLN H 1 21 GLN HG2 2.678 . 3.575 3.559 3.388 3.667 0.092 10 0 "[ . 1]" 1
183 1 12 LYS HG2 1 13 ARG H 2.679 . 3.576 3.275 2.818 4.526 0.950 10 2 "[ - +]" 1
184 1 7 TRP HE3 1 10 CYS QB 2.679 . 3.576 2.587 2.149 3.444 . 0 0 "[ . 1]" 1
185 1 20 LEU HA 1 20 LEU HB3 2.680 . 3.578 3.012 3.010 3.015 . 0 0 "[ . 1]" 1
186 1 25 ARG HA 1 28 THR H 2.685 . 3.586 3.229 2.986 3.436 . 0 0 "[ . 1]" 1
187 1 13 ARG H 1 13 ARG HG3 2.686 . 3.588 2.814 2.672 3.025 . 0 0 "[ . 1]" 1
188 1 14 PHE HA 1 15 THR H 2.696 . 3.605 2.417 2.291 2.583 . 0 0 "[ . 1]" 1
189 1 4 NLE HE1 1 11 GLY QA 2.697 . 3.606 3.079 2.587 3.795 0.189 9 0 "[ . 1]" 1
190 1 8 DPR HD3 1 8 DPR HG2 2.697 . 3.606 2.983 2.978 2.992 . 0 0 "[ . 1]" 1
191 1 22 ARG H 1 22 ARG HA 2.698 . 3.608 2.783 2.753 2.815 . 0 0 "[ . 1]" 1
192 1 3 PHE QE 1 17 SER HB3 2.698 . 3.608 3.281 2.427 4.246 0.638 7 4 "[ -. +* *]" 1
193 1 14 PHE HA 1 14 PHE HB2 2.700 . 3.611 3.024 3.019 3.029 . 0 0 "[ . 1]" 1
194 1 27 HIS H 1 27 HIS HB3 2.702 . 3.615 3.643 3.626 3.661 0.046 5 0 "[ . 1]" 1
195 1 28 THR HA 1 29 GLY H 2.706 . 3.621 2.557 2.174 3.567 . 0 0 "[ . 1]" 1
196 1 27 HIS H 1 28 THR H 2.714 . 3.635 2.382 2.282 2.521 . 0 0 "[ . 1]" 1
197 1 3 PHE H 1 3 PHE HB2 2.715 . 3.637 2.523 2.409 2.655 . 0 0 "[ . 1]" 1
198 1 29 GLY HA2 1 30 GLU H 2.715 . 3.637 3.178 2.467 3.532 . 0 0 "[ . 1]" 1
199 1 24 LYS HA 1 24 LYS QD 2.715 . 3.637 2.478 1.952 4.005 0.368 2 0 "[ . 1]" 1
200 1 5 CYS HB3 1 14 PHE QE 2.718 . 3.642 3.128 2.834 3.790 0.148 3 0 "[ . 1]" 1
201 1 24 LYS H 1 25 ARG H 2.718 . 3.642 2.706 2.656 2.745 . 0 0 "[ . 1]" 1
202 1 23 HIS HD2 1 24 LYS H 2.721 . 3.647 3.170 2.968 3.298 . 0 0 "[ . 1]" 1
203 1 23 HIS HB3 1 24 LYS H 2.723 . 3.650 2.570 2.511 2.628 . 0 0 "[ . 1]" 1
204 1 12 LYS H 1 12 LYS HA 2.726 . 3.655 2.893 2.852 2.935 . 0 0 "[ . 1]" 1
205 1 14 PHE HZ 1 23 HIS HB2 2.732 . 3.665 2.659 2.499 2.877 . 0 0 "[ . 1]" 1
206 1 3 PHE HB3 1 20 LEU HB2 2.735 . 3.670 2.673 2.413 2.869 . 0 0 "[ . 1]" 1
207 1 7 TRP HB2 1 7 TRP HD1 2.737 . 3.674 2.619 2.610 2.635 . 0 0 "[ . 1]" 1
208 1 20 LEU HB3 1 21 GLN H 2.741 . 3.680 2.644 2.552 2.745 . 0 0 "[ . 1]" 1
209 1 27 HIS HB3 1 27 HIS HD2 2.746 . 3.689 3.647 3.602 3.690 0.001 10 0 "[ . 1]" 1
210 1 29 GLY H 1 29 GLY HA2 2.747 . 3.690 2.789 2.431 2.947 . 0 0 "[ . 1]" 1
211 1 7 TRP HB2 1 27 HIS HD2 2.750 . 3.696 3.433 3.174 4.047 0.351 10 0 "[ . 1]" 1
212 1 16 ARG H 1 16 ARG HA 2.755 . 3.704 2.940 2.927 2.950 . 0 0 "[ . 1]" 1
213 1 25 ARG H 1 25 ARG HG3 2.758 . 3.709 2.291 2.150 2.392 . 0 0 "[ . 1]" 1
214 1 8 DPR HD2 1 8 DPR HG3 2.764 . 3.719 2.711 2.692 2.724 . 0 0 "[ . 1]" 1
215 1 5 CYS H 1 5 CYS HA 2.764 . 3.719 2.870 2.849 2.889 . 0 0 "[ . 1]" 1
216 1 7 TRP HE3 1 8 DPR HA 2.769 . 3.727 3.043 2.823 3.321 . 0 0 "[ . 1]" 1
217 1 5 CYS HB3 1 23 HIS HD2 2.770 . 3.729 4.154 3.757 4.588 0.859 3 4 "[ +-.* *1]" 1
218 1 19 GLU HB2 1 20 LEU H 2.774 . 3.736 2.571 2.319 2.819 . 0 0 "[ . 1]" 1
219 1 3 PHE QD 1 16 ARG HA 2.795 . 3.772 3.366 3.155 3.890 0.118 3 0 "[ . 1]" 1
220 1 23 HIS HD2 1 24 LYS HA 2.795 . 3.772 2.705 2.547 2.842 . 0 0 "[ . 1]" 1
221 1 4 NLE H 1 4 NLE HB3 2.799 . 3.778 3.269 2.796 3.376 . 0 0 "[ . 1]" 1
222 1 12 LYS QD 1 23 HIS HE1 2.799 . 3.778 2.960 2.655 3.915 0.137 5 0 "[ . 1]" 1
223 1 3 PHE QE 1 17 SER HB2 2.800 . 3.780 3.373 2.665 4.059 0.279 1 0 "[ . 1]" 1
224 1 19 GLU HB3 1 20 LEU H 2.804 . 3.787 3.458 3.349 3.576 . 0 0 "[ . 1]" 1
225 1 20 LEU H 1 20 LEU HA 2.807 . 3.792 2.815 2.802 2.831 . 0 0 "[ . 1]" 1
226 1 8 DPR HA 1 8 DPR HG2 2.807 . 3.792 2.931 2.897 2.992 . 0 0 "[ . 1]" 1
227 1 6 THR HA 1 7 TRP H 2.809 . 3.796 3.030 2.854 3.139 . 0 0 "[ . 1]" 1
228 1 11 GLY QA 1 12 LYS H 2.812 . 3.800 2.564 2.417 2.674 . 0 0 "[ . 1]" 1
229 1 5 CYS HB3 1 12 LYS H 2.812 . 3.800 2.497 2.146 2.705 . 0 0 "[ . 1]" 1
230 1 21 GLN H 1 22 ARG H 2.813 . 3.802 2.755 2.717 2.811 . 0 0 "[ . 1]" 1
231 1 23 HIS HD2 1 24 LYS QD 2.813 . 3.802 3.753 2.515 5.073 1.271 2 2 "[ + . - 1]" 1
232 1 13 ARG HA 1 13 ARG HG2 2.817 . 3.809 2.545 2.449 2.653 . 0 0 "[ . 1]" 1
233 1 30 GLU H 1 30 GLU HA 2.819 . 3.812 2.883 2.830 2.908 . 0 0 "[ . 1]" 1
234 1 13 ARG H 1 13 ARG HA 2.823 . 3.819 2.933 2.928 2.939 . 0 0 "[ . 1]" 1
235 1 28 THR H 1 28 THR HA 2.834 . 3.838 2.786 2.274 2.943 . 0 0 "[ . 1]" 1
236 1 30 GLU H 1 30 GLU HB2 2.836 . 3.842 2.684 2.448 3.611 . 0 0 "[ . 1]" 1
237 1 4 NLE H 1 4 NLE HA 2.839 . 3.847 2.899 2.880 2.929 . 0 0 "[ . 1]" 1
238 1 20 LEU MD1 1 24 LYS QB 2.855 . 3.874 3.303 2.918 4.387 0.513 4 1 "[ +. 1]" 1
239 1 20 LEU MD1 1 23 HIS HB3 2.856 . 3.876 2.997 2.782 3.418 . 0 0 "[ . 1]" 1
240 1 3 PHE HB3 1 4 NLE H 2.864 . 3.889 2.908 2.547 4.045 0.156 1 0 "[ . 1]" 1
241 1 22 ARG H 1 22 ARG HB2 2.865 . 3.891 2.614 2.331 3.606 . 0 0 "[ . 1]" 1
242 1 24 LYS QB 1 25 ARG H 2.865 . 3.891 2.927 2.793 3.089 . 0 0 "[ . 1]" 1
243 1 4 NLE HA 1 14 PHE QD 2.866 . 3.893 3.115 2.694 3.323 . 0 0 "[ . 1]" 1
244 1 9 GLY H 1 9 GLY HA2 2.869 . 3.898 2.947 2.933 2.956 . 0 0 "[ . 1]" 1
245 1 3 PHE H 1 3 PHE QD 2.869 . 3.898 2.842 2.541 3.081 . 0 0 "[ . 1]" 1
246 1 8 DPR HA 1 8 DPR HB2 2.871 . 3.901 2.294 2.280 2.302 . 0 0 "[ . 1]" 1
247 1 3 PHE H 1 3 PHE HA 2.871 . 3.901 2.920 2.846 2.945 . 0 0 "[ . 1]" 1
248 1 14 PHE H 1 14 PHE HA 2.877 . 3.912 2.936 2.931 2.944 . 0 0 "[ . 1]" 1
249 1 7 TRP HB3 1 27 HIS HD2 2.879 . 3.915 3.418 3.156 3.650 . 0 0 "[ . 1]" 1
250 1 8 DPR HA 1 10 CYS H 2.879 . 3.915 3.373 3.271 3.503 . 0 0 "[ . 1]" 1
251 1 25 ARG QB 1 26 THR H 2.890 . 3.934 3.077 2.937 3.291 . 0 0 "[ . 1]" 1
252 1 15 THR HB 1 16 ARG H 2.897 . 3.946 3.546 2.905 4.226 0.280 8 0 "[ . 1]" 1
253 1 18 ASP HA 1 21 GLN H 2.901 . 3.953 3.325 3.139 3.622 . 0 0 "[ . 1]" 1
254 1 27 HIS H 1 27 HIS HD2 2.906 . 3.961 3.439 3.310 3.506 . 0 0 "[ . 1]" 1
255 1 7 TRP HD1 1 27 HIS HB3 2.906 . 3.961 3.660 3.184 4.693 0.732 10 1 "[ . +]" 1
256 1 12 LYS QB 1 14 PHE HZ 2.914 . 3.975 2.933 2.564 3.229 . 0 0 "[ . 1]" 1
257 1 17 SER H 1 17 SER HA 2.934 . 4.010 2.828 2.807 2.847 . 0 0 "[ . 1]" 1
258 1 30 GLU H 1 30 GLU HB3 2.952 . 4.042 2.793 2.478 3.620 . 0 0 "[ . 1]" 1
259 1 18 ASP H 1 18 ASP HB3 2.960 . 4.055 2.861 2.386 3.625 . 0 0 "[ . 1]" 1
260 1 15 THR H 1 15 THR HA 2.964 . 4.062 2.941 2.930 2.949 . 0 0 "[ . 1]" 1
261 1 11 GLY H 1 12 LYS H 2.966 . 4.065 3.217 2.521 3.627 . 0 0 "[ . 1]" 1
262 1 7 TRP HZ3 1 8 DPR HA 2.973 . 4.078 3.475 3.343 3.784 . 0 0 "[ . 1]" 1
263 1 14 PHE HB2 1 20 LEU HB2 2.977 . 4.085 2.835 2.599 3.113 . 0 0 "[ . 1]" 1
264 1 13 ARG HA 1 14 PHE QD 2.979 . 4.088 3.335 3.146 3.557 . 0 0 "[ . 1]" 1
265 1 7 TRP HA 1 7 TRP HD1 2.979 . 4.088 3.342 3.300 3.374 . 0 0 "[ . 1]" 1
266 1 16 ARG QB 1 19 GLU H 2.997 . 4.120 2.545 2.197 2.760 . 0 0 "[ . 1]" 1
267 1 24 LYS H 1 24 LYS QG 3.011 . 4.145 3.691 2.405 4.049 . 0 0 "[ . 1]" 1
268 1 5 CYS HB3 1 20 LEU MD1 3.054 . 4.219 3.667 3.404 4.047 . 0 0 "[ . 1]" 1
269 1 23 HIS HD2 1 27 HIS HD2 3.058 . 4.227 3.220 3.112 3.295 . 0 0 "[ . 1]" 1
270 1 7 TRP HZ3 1 10 CYS QB 3.065 . 4.240 3.885 3.260 5.089 0.849 2 1 "[ + . 1]" 1
271 1 5 CYS HA 1 6 THR MG 3.077 . 4.261 3.682 3.585 3.792 . 0 0 "[ . 1]" 1
272 1 22 ARG HD2 1 22 ARG QG 3.090 . 4.283 2.334 2.171 2.395 . 0 0 "[ . 1]" 1
273 1 24 LYS HA 1 27 HIS H 3.090 . 4.283 3.303 3.107 3.485 . 0 0 "[ . 1]" 1
274 1 26 THR H 1 26 THR HB 3.090 . 4.283 3.649 3.627 3.684 . 0 0 "[ . 1]" 1
275 1 23 HIS HD2 1 24 LYS QB 3.092 . 4.287 3.549 2.939 4.299 0.012 4 0 "[ . 1]" 1
276 1 20 LEU HA 1 23 HIS HD2 3.103 . 4.306 4.294 4.035 4.482 0.176 5 0 "[ . 1]" 1
277 1 14 PHE HZ 1 23 HIS HD2 3.105 . 4.310 4.015 3.324 4.431 0.121 3 0 "[ . 1]" 1
278 1 17 SER HA 1 20 LEU MD2 3.105 . 4.310 3.418 3.231 3.637 . 0 0 "[ . 1]" 1
279 1 24 LYS HA 1 25 ARG H 3.124 . 4.344 3.464 3.441 3.483 . 0 0 "[ . 1]" 1
280 1 2 PRO HA 1 3 PHE QD 3.129 . 4.353 3.869 3.356 4.440 0.087 5 0 "[ . 1]" 1
281 1 18 ASP HA 1 19 GLU H 3.132 . 4.358 3.508 3.472 3.524 . 0 0 "[ . 1]" 1
282 1 19 GLU HA 1 20 LEU H 3.143 . 4.378 3.530 3.513 3.540 . 0 0 "[ . 1]" 1
283 1 18 ASP H 1 19 GLU H 3.149 . 4.389 2.635 2.517 2.751 . 0 0 "[ . 1]" 1
284 1 21 GLN HA 1 24 LYS H 3.155 . 4.399 3.482 3.376 3.578 . 0 0 "[ . 1]" 1
285 1 7 TRP HE3 1 27 HIS HE1 3.158 . 4.405 3.232 3.031 3.535 . 0 0 "[ . 1]" 1
286 1 26 THR HA 1 27 HIS H 3.167 . 4.421 3.498 3.466 3.530 . 0 0 "[ . 1]" 1
287 1 15 THR H 1 16 ARG H 3.170 . 4.426 1.995 1.867 2.169 0.047 2 0 "[ . 1]" 1
288 1 7 TRP H 1 10 CYS QB 3.173 . 4.431 3.526 3.365 3.716 . 0 0 "[ . 1]" 1
289 1 7 TRP HA 1 7 TRP HE3 3.204 . 4.487 4.282 4.167 4.350 . 0 0 "[ . 1]" 1
290 1 17 SER HA 1 20 LEU H 3.228 . 4.530 3.227 3.078 3.380 . 0 0 "[ . 1]" 1
291 1 7 TRP HD1 1 8 DPR HD2 3.245 . 4.561 3.545 3.430 3.663 . 0 0 "[ . 1]" 1
292 1 15 THR HA 1 16 ARG H 3.310 . 4.679 3.361 3.211 3.479 . 0 0 "[ . 1]" 1
293 1 14 PHE QE 1 20 LEU HA 3.322 . 4.702 3.330 3.136 3.594 . 0 0 "[ . 1]" 1
294 1 23 HIS HD2 1 24 LYS QG 3.415 . 4.872 4.430 3.043 5.286 0.414 6 0 "[ . 1]" 1
295 1 14 PHE HZ 1 23 HIS HE1 3.420 . 4.882 3.680 3.482 3.830 . 0 0 "[ . 1]" 1
296 1 15 THR H 1 15 THR MG 3.497 . 5.025 3.522 2.850 3.924 . 0 0 "[ . 1]" 1
297 1 22 ARG HA 1 25 ARG H 3.765 . 5.537 3.676 3.521 3.799 . 0 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 28
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 154.227
_Distance_constraint_stats_list.Viol_max 0.587
_Distance_constraint_stats_list.Viol_rms 0.1154
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0551
_Distance_constraint_stats_list.Viol_average_violations_only 0.1733
_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 3 PHE 1.029 0.215 10 0 "[ . 1]"
1 5 CYS 0.018 0.018 10 0 "[ . 1]"
1 7 TRP 0.015 0.015 9 0 "[ . 1]"
1 10 CYS 0.015 0.015 9 0 "[ . 1]"
1 12 LYS 0.018 0.018 10 0 "[ . 1]"
1 14 PHE 1.029 0.215 10 0 "[ . 1]"
1 16 ARG 3.541 0.438 9 0 "[ . 1]"
1 17 SER 0.021 0.013 9 0 "[ . 1]"
1 18 ASP 0.068 0.039 9 0 "[ . 1]"
1 19 GLU 0.000 0.000 . 0 "[ . 1]"
1 20 LEU 3.587 0.438 9 0 "[ . 1]"
1 21 GLN 4.574 0.489 4 0 "[ . 1]"
1 22 ARG 4.034 0.587 2 1 "[ + . 1]"
1 23 HIS 0.000 0.000 . 0 "[ . 1]"
1 24 LYS 2.212 0.334 10 0 "[ . 1]"
1 25 ARG 8.518 0.587 2 1 "[ + . 1]"
1 26 THR 0.000 0.000 . 0 "[ . 1]"
1 27 HIS 1.639 0.277 1 0 "[ . 1]"
1 28 THR 0.527 0.334 10 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 3 PHE H 1 14 PHE O 1.900 . 2.000 2.019 1.827 2.215 0.215 10 0 "[ . 1]" 2
2 1 3 PHE N 1 14 PHE O 2.900 2.700 3.100 2.883 2.785 2.983 . 0 0 "[ . 1]" 2
3 1 3 PHE O 1 14 PHE H 1.900 . 2.000 1.782 1.685 1.930 0.115 10 0 "[ . 1]" 2
4 1 3 PHE O 1 14 PHE N 2.900 2.700 3.100 2.740 2.665 2.800 0.035 10 0 "[ . 1]" 2
5 1 5 CYS H 1 12 LYS O 1.900 . 2.000 1.837 1.782 1.887 0.018 10 0 "[ . 1]" 2
6 1 5 CYS N 1 12 LYS O 2.900 2.700 3.100 2.813 2.747 2.867 . 0 0 "[ . 1]" 2
7 1 7 TRP O 1 10 CYS H 1.900 . 2.000 1.941 1.909 2.015 0.015 9 0 "[ . 1]" 2
8 1 7 TRP O 1 10 CYS N 2.900 2.700 3.100 2.824 2.786 2.866 . 0 0 "[ . 1]" 2
9 1 16 ARG O 1 20 LEU H 1.900 . 2.000 2.252 2.074 2.438 0.438 9 0 "[ . 1]" 2
10 1 16 ARG O 1 20 LEU N 2.900 2.700 3.100 3.188 3.019 3.389 0.289 9 0 "[ . 1]" 2
11 1 17 SER O 1 21 GLN H 1.900 . 2.000 1.880 1.787 2.008 0.013 9 0 "[ . 1]" 2
12 1 17 SER O 1 21 GLN N 2.900 2.700 3.100 2.813 2.705 2.950 . 0 0 "[ . 1]" 2
13 1 18 ASP O 1 22 ARG H 1.900 . 2.000 1.923 1.790 2.039 0.039 9 0 "[ . 1]" 2
14 1 18 ASP O 1 22 ARG N 2.900 2.700 3.100 2.888 2.753 3.012 . 0 0 "[ . 1]" 2
15 1 19 GLU O 1 23 HIS H 1.900 . 2.000 1.902 1.831 1.998 . 0 0 "[ . 1]" 2
16 1 19 GLU O 1 23 HIS N 2.900 2.700 3.100 2.849 2.777 2.910 . 0 0 "[ . 1]" 2
17 1 20 LEU O 1 24 LYS H 1.900 . 2.000 1.834 1.764 1.891 0.036 1 0 "[ . 1]" 2
18 1 20 LEU O 1 24 LYS N 2.900 2.700 3.100 2.766 2.706 2.811 . 0 0 "[ . 1]" 2
19 1 21 GLN O 1 25 ARG H 1.900 . 2.000 2.385 2.268 2.489 0.489 4 0 "[ . 1]" 2
20 1 21 GLN O 1 25 ARG N 2.900 2.700 3.100 3.155 2.995 3.247 0.147 9 0 "[ . 1]" 2
21 1 22 ARG O 1 25 ARG H 1.900 . 2.000 2.351 2.242 2.587 0.587 2 1 "[ + . 1]" 2
22 1 22 ARG O 1 25 ARG N 2.900 2.700 3.100 3.126 3.013 3.354 0.254 2 0 "[ . 1]" 2
23 1 23 HIS O 1 26 THR H 1.900 . 2.000 1.907 1.873 1.947 . 0 0 "[ . 1]" 2
24 1 23 HIS O 1 26 THR N 2.900 2.700 3.100 2.858 2.821 2.905 . 0 0 "[ . 1]" 2
25 1 24 LYS O 1 27 HIS H 1.900 . 2.000 2.164 2.106 2.277 0.277 1 0 "[ . 1]" 2
26 1 24 LYS O 1 27 HIS N 2.900 2.700 3.100 2.919 2.859 2.996 . 0 0 "[ . 1]" 2
27 1 24 LYS O 1 28 THR H 1.900 . 2.000 1.936 1.794 2.334 0.334 10 0 "[ . 1]" 2
28 1 24 LYS O 1 28 THR N 2.900 2.700 3.100 2.887 2.773 3.229 0.129 10 0 "[ . 1]" 2
stop_
save_
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