NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649275 |
6uco   |
30673 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6uco
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 446
_Distance_constraint_stats_list.Viol_count 212
_Distance_constraint_stats_list.Viol_total 547.563
_Distance_constraint_stats_list.Viol_max 1.373
_Distance_constraint_stats_list.Viol_rms 0.0757
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0123
_Distance_constraint_stats_list.Viol_average_violations_only 0.2583
_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 0.643 0.621 1 1 "[+ . 1]"
1 2 PRO 0.446 0.240 9 0 "[ . 1]"
1 3 PHE 0.616 0.240 9 0 "[ . 1]"
1 4 NLE 5.854 0.487 8 0 "[ . 1]"
1 5 CYS 2.009 0.289 2 0 "[ . 1]"
1 6 THR 0.264 0.029 8 0 "[ . 1]"
1 7 TRP 4.877 0.480 2 0 "[ . 1]"
1 9 CYS 0.000 0.000 . 0 "[ . 1]"
1 10 CYS 0.334 0.173 8 0 "[ . 1]"
1 11 GLY 0.487 0.487 8 0 "[ . 1]"
1 12 LYS 6.879 0.911 1 2 "[+ .- 1]"
1 13 ARG 6.367 0.391 5 0 "[ . 1]"
1 14 PHE 12.533 0.911 1 4 "[+ * .-* 1]"
1 15 THR 2.489 0.755 3 2 "[ + . - 1]"
1 16 ARG 0.459 0.459 5 0 "[ . 1]"
1 17 SER 0.170 0.100 8 0 "[ . 1]"
1 18 ASP 4.469 0.730 2 2 "[-+ . 1]"
1 19 GLU 5.084 0.465 3 0 "[ . 1]"
1 20 LEU 12.805 1.373 7 5 "[- * +**1]"
1 21 GLN 5.814 0.730 2 2 "[-+ . 1]"
1 22 ARG 0.925 0.444 4 0 "[ . 1]"
1 23 HIS 2.475 0.289 2 0 "[ . 1]"
1 24 LYS 9.911 1.373 7 5 "[- * +**1]"
1 25 ARG 7.938 0.683 2 4 "[ + * - *]"
1 26 THR 0.029 0.029 2 0 "[ . 1]"
1 27 HIS 4.305 1.296 2 1 "[ + . 1]"
1 28 THR 2.435 1.296 2 1 "[ + . 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 4 NLE HD2 1 4 NLE HG2 1.450 . 1.713 2.085 2.007 2.096 0.383 2 0 "[ . 1]" 1
2 1 12 LYS QD 1 12 LYS QG . . 1.997 2.090 2.085 2.093 0.096 10 0 "[ . 1]" 1
3 1 24 LYS QB 1 24 LYS QG 1.803 . 2.210 2.044 2.001 2.088 . 0 0 "[ . 1]" 1
4 1 13 ARG QB 1 13 ARG HG3 1.805 . 2.212 2.360 2.334 2.394 0.182 9 0 "[ . 1]" 1
5 1 4 NLE HB2 1 4 NLE HB3 1.840 . 2.263 1.757 1.756 1.758 . 0 0 "[ . 1]" 1
6 1 16 ARG QB 1 16 ARG QG 1.897 . 2.347 2.066 1.987 2.086 . 0 0 "[ . 1]" 1
7 1 22 ARG HB2 1 22 ARG QG 1.966 . 2.449 2.331 2.306 2.363 . 0 0 "[ . 1]" 1
8 1 12 LYS QB 1 12 LYS QG 1.992 . 2.488 2.066 2.003 2.085 . 0 0 "[ . 1]" 1
9 1 7 TRP HH2 1 7 TRP HZ3 2.041 . 2.562 2.435 2.433 2.436 . 0 0 "[ . 1]" 1
10 1 4 NLE HD2 1 4 NLE HE1 2.115 . 2.674 2.311 2.175 2.354 . 0 0 "[ . 1]" 1
11 1 20 LEU MD1 1 20 LEU HG 2.138 . 2.709 2.122 2.118 2.124 . 0 0 "[ . 1]" 1
12 1 20 LEU MD2 1 20 LEU HG 2.167 . 2.754 2.124 2.122 2.126 . 0 0 "[ . 1]" 1
13 1 12 LYS HA 1 13 ARG H 2.185 . 2.782 2.204 2.159 2.232 . 0 0 "[ . 1]" 1
14 1 24 LYS QB 1 24 LYS QD 2.186 . 2.783 2.339 2.131 2.633 . 0 0 "[ . 1]" 1
15 1 13 ARG HD3 1 13 ARG HG3 2.205 . 2.813 2.733 2.412 3.018 0.205 5 0 "[ . 1]" 1
16 1 19 GLU H 1 20 LEU H 2.258 . 2.895 2.483 2.435 2.507 . 0 0 "[ . 1]" 1
17 1 4 NLE HA 1 5 CYS H 2.269 . 2.913 2.126 2.088 2.158 . 0 0 "[ . 1]" 1
18 1 3 PHE HA 1 4 NLE H 2.272 . 2.917 2.205 2.136 2.299 . 0 0 "[ . 1]" 1
19 1 9 CYS HA 1 9 CYS HB2 2.273 . 2.919 2.725 2.667 2.797 . 0 0 "[ . 1]" 1
20 1 13 ARG HA 1 14 PHE H 2.282 . 2.933 2.194 2.159 2.229 . 0 0 "[ . 1]" 1
21 1 21 GLN HA 1 21 GLN QB 2.286 . 2.939 2.369 2.323 2.414 . 0 0 "[ . 1]" 1
22 1 26 THR HB 1 26 THR MG 2.287 . 2.941 2.133 2.130 2.134 . 0 0 "[ . 1]" 1
23 1 25 ARG QD 1 25 ARG HG2 2.296 . 2.955 2.316 2.163 2.368 . 0 0 "[ . 1]" 1
24 1 25 ARG H 1 25 ARG HG2 2.302 . 2.964 3.469 3.266 3.647 0.683 2 4 "[ + * - *]" 1
25 1 11 GLY H 1 11 GLY QA 2.309 . 2.975 2.187 2.182 2.191 . 0 0 "[ . 1]" 1
26 1 14 PHE HB2 1 14 PHE QD 2.317 . 2.988 2.343 2.321 2.367 . 0 0 "[ . 1]" 1
27 1 22 ARG HA 1 22 ARG HB2 2.334 . 3.015 2.440 2.362 2.478 . 0 0 "[ . 1]" 1
28 1 3 PHE HB3 1 3 PHE QD 2.362 . 3.060 2.438 2.392 2.506 . 0 0 "[ . 1]" 1
29 1 19 GLU HB2 1 19 GLU QG 2.366 . 3.066 2.363 2.342 2.379 . 0 0 "[ . 1]" 1
30 1 14 PHE HB3 1 14 PHE QD 2.368 . 3.069 2.404 2.376 2.433 . 0 0 "[ . 1]" 1
31 1 22 ARG H 1 22 ARG HB2 2.378 . 3.085 2.513 2.426 2.617 . 0 0 "[ . 1]" 1
32 1 7 TRP H 1 7 TRP HB3 2.394 . 3.111 2.643 2.599 2.728 . 0 0 "[ . 1]" 1
33 1 20 LEU HA 1 20 LEU MD1 2.399 . 3.118 2.170 2.133 2.193 . 0 0 "[ . 1]" 1
34 1 3 PHE HB2 1 3 PHE QD 2.401 . 3.122 2.340 2.289 2.374 . 0 0 "[ . 1]" 1
35 1 24 LYS HA 1 27 HIS HD2 2.406 . 3.129 2.365 2.194 2.694 . 0 0 "[ . 1]" 1
36 1 1 ARG HA 1 1 ARG HG3 2.407 . 3.131 3.009 2.583 3.752 0.621 1 1 "[+ . 1]" 1
37 1 24 LYS HA 1 24 LYS QB 2.409 . 3.135 2.369 2.338 2.405 . 0 0 "[ . 1]" 1
38 1 5 CYS HB2 1 23 HIS HD2 2.409 . 3.135 2.776 2.629 2.956 . 0 0 "[ . 1]" 1
39 1 17 SER HA 1 17 SER HB2 2.412 . 3.139 2.553 2.481 2.599 . 0 0 "[ . 1]" 1
40 1 10 CYS H 1 10 CYS HB3 2.413 . 3.141 2.516 2.468 2.571 . 0 0 "[ . 1]" 1
41 1 18 ASP HA 1 18 ASP HB3 2.414 . 3.142 2.487 2.345 2.547 . 0 0 "[ . 1]" 1
42 1 23 HIS H 1 23 HIS HB3 2.416 . 3.145 2.307 2.265 2.359 . 0 0 "[ . 1]" 1
43 1 26 THR HA 1 26 THR MG 2.420 . 3.152 2.370 2.344 2.388 . 0 0 "[ . 1]" 1
44 1 21 GLN H 1 21 GLN QB 2.424 . 3.158 2.348 2.220 2.523 . 0 0 "[ . 1]" 1
45 1 20 LEU HA 1 20 LEU HB2 2.428 . 3.165 2.384 2.374 2.390 . 0 0 "[ . 1]" 1
46 1 18 ASP HA 1 18 ASP HB2 2.429 . 3.166 2.899 2.400 3.030 . 0 0 "[ . 1]" 1
47 1 16 ARG HA 1 16 ARG QG 2.431 . 3.170 2.535 2.382 2.976 . 0 0 "[ . 1]" 1
48 1 14 PHE HA 1 14 PHE HB3 2.434 . 3.175 2.423 2.402 2.442 . 0 0 "[ . 1]" 1
49 1 23 HIS HA 1 23 HIS HB2 2.448 . 3.197 2.355 2.339 2.380 . 0 0 "[ . 1]" 1
50 1 1 ARG HA 1 2 PRO HD3 2.449 . 3.199 2.055 1.891 2.139 . 0 0 "[ . 1]" 1
51 1 5 CYS HA 1 5 CYS HB2 2.451 . 3.202 2.430 2.405 2.449 . 0 0 "[ . 1]" 1
52 1 7 TRP HA 1 7 TRP HB2 2.451 . 3.202 2.543 2.518 2.599 . 0 0 "[ . 1]" 1
53 1 13 ARG HA 1 13 ARG HG3 2.454 . 3.207 3.006 2.841 3.123 . 0 0 "[ . 1]" 1
54 1 9 CYS HA 1 9 CYS HB3 2.457 . 3.211 2.304 2.273 2.336 . 0 0 "[ . 1]" 1
55 1 16 ARG HD2 1 16 ARG QG 2.460 . 3.217 2.279 2.175 2.352 . 0 0 "[ . 1]" 1
56 1 10 CYS HB3 1 11 GLY H 2.468 . 3.229 2.066 2.028 2.148 . 0 0 "[ . 1]" 1
57 1 7 TRP H 1 7 TRP HB2 2.469 . 3.231 2.481 2.371 2.907 . 0 0 "[ . 1]" 1
58 1 17 SER HA 1 20 LEU HB3 2.471 . 3.234 2.622 2.456 2.863 . 0 0 "[ . 1]" 1
59 1 3 PHE HB3 1 20 LEU MD2 2.475 . 3.241 1.941 1.890 2.013 . 0 0 "[ . 1]" 1
60 1 20 LEU H 1 20 LEU HB3 2.475 . 3.241 2.392 2.368 2.414 . 0 0 "[ . 1]" 1
61 1 28 THR HB 1 28 THR MG 2.481 . 3.250 2.135 2.131 2.138 . 0 0 "[ . 1]" 1
62 1 14 PHE QD 1 20 LEU MD1 2.486 . 3.258 2.263 2.191 2.324 . 0 0 "[ . 1]" 1
63 1 25 ARG HA 1 25 ARG HB3 2.486 . 3.259 2.489 2.458 2.528 . 0 0 "[ . 1]" 1
64 1 5 CYS HA 1 20 LEU MD1 2.486 . 3.259 2.346 2.175 2.607 . 0 0 "[ . 1]" 1
65 1 10 CYS H 1 10 CYS HB2 2.487 . 3.260 2.519 2.449 2.609 . 0 0 "[ . 1]" 1
66 1 22 ARG HB2 1 22 ARG HD3 2.488 . 3.262 3.171 2.957 3.706 0.444 4 0 "[ . 1]" 1
67 1 18 ASP HA 1 21 GLN QB 2.491 . 3.267 2.572 2.267 2.734 . 0 0 "[ . 1]" 1
68 1 16 ARG HD3 1 16 ARG QG 2.498 . 3.278 2.279 2.173 2.379 . 0 0 "[ . 1]" 1
69 1 24 LYS H 1 24 LYS QB 2.501 . 3.283 2.232 2.210 2.264 . 0 0 "[ . 1]" 1
70 1 19 GLU HA 1 19 GLU HB3 2.504 . 3.288 3.014 2.997 3.022 . 0 0 "[ . 1]" 1
71 1 5 CYS HB2 1 14 PHE QE 2.508 . 3.295 2.438 2.344 2.578 . 0 0 "[ . 1]" 1
72 1 12 LYS HA 1 12 LYS QG 2.508 . 3.295 2.431 2.280 2.893 . 0 0 "[ . 1]" 1
73 1 2 PRO HA 1 3 PHE H 2.509 . 3.296 2.193 2.141 2.270 . 0 0 "[ . 1]" 1
74 1 13 ARG HA 1 13 ARG QB 2.516 . 3.307 2.372 2.352 2.408 . 0 0 "[ . 1]" 1
75 1 2 PRO HA 1 2 PRO HB3 2.518 . 3.310 2.299 2.266 2.323 . 0 0 "[ . 1]" 1
76 1 17 SER HA 1 17 SER HB3 2.520 . 3.314 2.438 2.350 3.032 . 0 0 "[ . 1]" 1
77 1 25 ARG H 1 25 ARG HG3 2.522 . 3.317 2.306 2.133 2.465 . 0 0 "[ . 1]" 1
78 1 4 NLE HB3 1 4 NLE HD2 2.524 . 3.320 2.434 2.346 3.006 . 0 0 "[ . 1]" 1
79 1 19 GLU H 1 19 GLU HB3 2.530 . 3.330 2.663 2.599 2.785 . 0 0 "[ . 1]" 1
80 1 19 GLU HA 1 19 GLU QG 2.535 . 3.338 2.642 2.324 2.812 . 0 0 "[ . 1]" 1
81 1 14 PHE HB3 1 19 GLU HB3 2.535 . 3.338 2.382 2.291 2.509 . 0 0 "[ . 1]" 1
82 1 20 LEU H 1 20 LEU HB2 2.540 . 3.346 2.657 2.643 2.682 . 0 0 "[ . 1]" 1
83 1 22 ARG HA 1 22 ARG HB3 2.540 . 3.346 3.021 3.003 3.025 . 0 0 "[ . 1]" 1
84 1 10 CYS HA 1 10 CYS HB3 2.550 . 3.363 3.023 3.020 3.026 . 0 0 "[ . 1]" 1
85 1 20 LEU HB3 1 20 LEU MD2 2.550 . 3.363 2.306 2.289 2.321 . 0 0 "[ . 1]" 1
86 1 25 ARG HA 1 25 ARG HG2 2.556 . 3.372 2.500 2.445 2.614 . 0 0 "[ . 1]" 1
87 1 27 HIS HA 1 27 HIS HB3 2.563 . 3.384 2.424 2.398 2.451 . 0 0 "[ . 1]" 1
88 1 23 HIS HA 1 26 THR MG 2.570 . 3.396 2.784 2.703 2.917 . 0 0 "[ . 1]" 1
89 1 20 LEU HA 1 23 HIS HB3 2.570 . 3.396 2.546 2.452 2.627 . 0 0 "[ . 1]" 1
90 1 19 GLU H 1 19 GLU HB2 2.571 . 3.397 2.424 2.335 2.505 . 0 0 "[ . 1]" 1
91 1 12 LYS HA 1 12 LYS QB 2.572 . 3.399 2.412 2.380 2.440 . 0 0 "[ . 1]" 1
92 1 5 CYS H 1 5 CYS HB3 2.574 . 3.402 2.435 2.378 2.484 . 0 0 "[ . 1]" 1
93 1 3 PHE HB3 1 20 LEU HB2 2.575 . 3.404 2.551 2.304 2.894 . 0 0 "[ . 1]" 1
94 1 23 HIS HA 1 23 HIS HB3 2.575 . 3.404 3.010 3.005 3.017 . 0 0 "[ . 1]" 1
95 1 27 HIS HB2 1 27 HIS HD2 2.575 . 3.404 2.629 2.617 2.639 . 0 0 "[ . 1]" 1
96 1 31 LYS HB3 1 31 LYS HG3 2.576 . 3.406 2.845 2.450 3.013 . 0 0 "[ . 1]" 1
97 1 26 THR H 1 26 THR MG 2.580 . 3.412 2.303 2.253 2.335 . 0 0 "[ . 1]" 1
98 1 19 GLU HA 1 22 ARG HB2 2.584 . 3.418 3.258 3.038 3.480 0.062 9 0 "[ . 1]" 1
99 1 14 PHE HA 1 14 PHE QD 2.585 . 3.420 2.886 2.823 2.954 . 0 0 "[ . 1]" 1
100 1 31 LYS HB3 1 31 LYS HG2 2.589 . 3.427 2.438 2.399 2.476 . 0 0 "[ . 1]" 1
101 1 4 NLE HB3 1 4 NLE HG2 2.591 . 3.430 2.354 2.307 2.371 . 0 0 "[ . 1]" 1
102 1 7 TRP HB3 1 7 TRP HE3 2.595 . 3.437 2.607 2.525 2.642 . 0 0 "[ . 1]" 1
103 1 3 PHE HA 1 3 PHE HB3 2.601 . 3.446 2.496 2.483 2.512 . 0 0 "[ . 1]" 1
104 1 21 GLN QB 1 22 ARG H 2.602 . 3.448 2.436 2.335 2.514 . 0 0 "[ . 1]" 1
105 1 23 HIS H 1 23 HIS HB2 2.607 . 3.457 2.761 2.698 2.789 . 0 0 "[ . 1]" 1
106 1 14 PHE QE 1 23 HIS HD2 2.607 . 3.457 3.278 3.134 3.371 . 0 0 "[ . 1]" 1
107 1 22 ARG H 1 22 ARG HB3 2.610 . 3.461 2.488 2.295 2.608 . 0 0 "[ . 1]" 1
108 1 5 CYS HA 1 5 CYS HB3 2.613 . 3.466 3.022 3.019 3.024 . 0 0 "[ . 1]" 1
109 1 5 CYS HB2 1 20 LEU MD1 2.614 . 3.468 2.283 2.206 2.359 . 0 0 "[ . 1]" 1
110 1 12 LYS H 1 12 LYS QB 2.615 . 3.470 2.456 2.293 2.602 . 0 0 "[ . 1]" 1
111 1 22 ARG HB2 1 22 ARG HD2 2.615 . 3.470 2.602 2.430 2.960 . 0 0 "[ . 1]" 1
112 1 5 CYS HB3 1 12 LYS H 2.624 . 3.485 2.219 2.036 2.425 . 0 0 "[ . 1]" 1
113 1 14 PHE QD 1 19 GLU QG 2.625 . 3.486 2.346 2.136 2.609 . 0 0 "[ . 1]" 1
114 1 14 PHE HA 1 14 PHE HB2 2.628 . 3.491 3.029 3.027 3.033 . 0 0 "[ . 1]" 1
115 1 14 PHE HB3 1 16 ARG H 2.637 . 3.506 2.472 2.389 2.631 . 0 0 "[ . 1]" 1
116 1 23 HIS HB3 1 23 HIS HD2 2.640 . 3.511 2.777 2.754 2.805 . 0 0 "[ . 1]" 1
117 1 16 ARG H 1 16 ARG QG 2.643 . 3.516 2.987 2.721 3.144 . 0 0 "[ . 1]" 1
118 1 16 ARG HA 1 17 SER H 2.652 . 3.531 2.177 2.147 2.205 . 0 0 "[ . 1]" 1
119 1 5 CYS H 1 5 CYS HB2 2.652 . 3.531 2.717 2.598 2.774 . 0 0 "[ . 1]" 1
120 1 14 PHE H 1 14 PHE QD 2.652 . 3.531 2.912 2.774 3.087 . 0 0 "[ . 1]" 1
121 1 25 ARG H 1 26 THR H 2.653 . 3.533 2.688 2.644 2.722 . 0 0 "[ . 1]" 1
122 1 27 HIS H 1 27 HIS HB2 2.656 . 3.538 2.602 2.560 2.660 . 0 0 "[ . 1]" 1
123 1 20 LEU HA 1 20 LEU HB3 2.662 . 3.548 3.013 3.010 3.015 . 0 0 "[ . 1]" 1
124 1 4 NLE HB2 1 4 NLE HD2 2.669 . 3.559 2.420 2.366 2.446 . 0 0 "[ . 1]" 1
125 1 3 PHE HA 1 3 PHE QD 2.672 . 3.564 2.785 2.635 2.890 . 0 0 "[ . 1]" 1
126 1 20 LEU HB3 1 20 LEU HG 2.673 . 3.566 2.476 2.459 2.489 . 0 0 "[ . 1]" 1
127 1 24 LYS H 1 24 LYS HA 2.680 . 3.578 2.779 2.750 2.799 . 0 0 "[ . 1]" 1
128 1 20 LEU MD1 1 23 HIS HD2 2.680 . 3.578 2.839 2.779 3.008 . 0 0 "[ . 1]" 1
129 1 26 THR H 1 27 HIS H 2.680 . 3.578 2.441 2.384 2.518 . 0 0 "[ . 1]" 1
130 1 4 NLE HA 1 4 NLE HB3 2.682 . 3.581 2.464 2.437 2.490 . 0 0 "[ . 1]" 1
131 1 14 PHE QD 1 20 LEU HB2 2.687 . 3.589 2.482 2.431 2.568 . 0 0 "[ . 1]" 1
132 1 2 PRO HD2 1 2 PRO HG3 2.688 . 3.591 2.848 2.772 2.996 . 0 0 "[ . 1]" 1
133 1 13 ARG H 1 13 ARG QB 2.692 . 3.598 2.486 2.414 2.538 . 0 0 "[ . 1]" 1
134 1 10 CYS H 1 11 GLY H 2.692 . 3.598 2.902 2.819 2.978 . 0 0 "[ . 1]" 1
135 1 23 HIS HB3 1 24 LYS H 2.693 . 3.600 2.671 2.608 2.734 . 0 0 "[ . 1]" 1
136 1 2 PRO HD2 1 2 PRO HG2 2.697 . 3.606 2.287 2.267 2.327 . 0 0 "[ . 1]" 1
137 1 25 ARG H 1 25 ARG HA 2.702 . 3.615 2.827 2.806 2.840 . 0 0 "[ . 1]" 1
138 1 10 CYS HA 1 11 GLY H 2.712 . 3.632 3.579 3.571 3.585 . 0 0 "[ . 1]" 1
139 1 4 NLE HA 1 4 NLE HG2 2.714 . 3.635 2.466 2.438 2.527 . 0 0 "[ . 1]" 1
140 1 28 THR HA 1 28 THR MG 2.718 . 3.641 2.864 2.288 3.224 . 0 0 "[ . 1]" 1
141 1 21 GLN HA 1 24 LYS QB 2.718 . 3.641 2.518 2.373 2.836 . 0 0 "[ . 1]" 1
142 1 10 CYS H 1 10 CYS HA 2.718 . 3.641 2.837 2.818 2.872 . 0 0 "[ . 1]" 1
143 1 2 PRO HD3 1 2 PRO HG3 2.720 . 3.645 2.288 2.273 2.314 . 0 0 "[ . 1]" 1
144 1 22 ARG HA 1 22 ARG QG 2.723 . 3.650 2.526 2.426 2.685 . 0 0 "[ . 1]" 1
145 1 3 PHE HB2 1 14 PHE HB2 2.729 . 3.660 2.271 2.165 2.364 . 0 0 "[ . 1]" 1
146 1 19 GLU HA 1 22 ARG HB3 2.731 . 3.663 2.510 2.117 2.791 . 0 0 "[ . 1]" 1
147 1 14 PHE HA 1 15 THR H 2.731 . 3.663 2.368 2.299 2.453 . 0 0 "[ . 1]" 1
148 1 20 LEU HB2 1 20 LEU HG 2.736 . 3.672 3.024 3.021 3.026 . 0 0 "[ . 1]" 1
149 1 7 TRP HB2 1 7 TRP HE3 2.736 . 3.672 4.133 4.073 4.152 0.480 2 0 "[ . 1]" 1
150 1 3 PHE QE 1 16 ARG HA 2.738 . 3.675 2.982 2.834 3.190 . 0 0 "[ . 1]" 1
151 1 19 GLU H 1 19 GLU HA 2.738 . 3.675 2.855 2.845 2.871 . 0 0 "[ . 1]" 1
152 1 14 PHE QE 1 20 LEU MD1 2.740 . 3.678 2.317 2.223 2.420 . 0 0 "[ . 1]" 1
153 1 14 PHE HZ 1 23 HIS HB2 2.744 . 3.685 2.668 2.556 2.862 . 0 0 "[ . 1]" 1
154 1 13 ARG HA 1 13 ARG HG2 2.748 . 3.692 2.581 2.534 2.658 . 0 0 "[ . 1]" 1
155 1 15 THR HA 1 15 THR MG 2.748 . 3.692 2.390 2.265 3.219 . 0 0 "[ . 1]" 1
156 1 20 LEU HB2 1 20 LEU MD1 2.748 . 3.692 2.377 2.354 2.406 . 0 0 "[ . 1]" 1
157 1 25 ARG HA 1 25 ARG HG3 2.750 . 3.695 3.052 2.928 3.178 . 0 0 "[ . 1]" 1
158 1 23 HIS H 1 24 LYS H 2.752 . 3.698 2.731 2.697 2.775 . 0 0 "[ . 1]" 1
159 1 22 ARG HB3 1 22 ARG HD3 2.760 . 3.712 2.671 2.328 3.693 . 0 0 "[ . 1]" 1
160 1 20 LEU HB3 1 21 GLN H 2.764 . 3.719 2.563 2.516 2.613 . 0 0 "[ . 1]" 1
161 1 7 TRP HA 1 7 TRP HB3 2.764 . 3.719 3.019 3.004 3.026 . 0 0 "[ . 1]" 1
162 1 12 LYS QB 1 14 PHE QE 2.768 . 3.726 2.914 2.738 3.011 . 0 0 "[ . 1]" 1
163 1 10 CYS HA 1 10 CYS HB2 2.774 . 3.736 2.473 2.446 2.495 . 0 0 "[ . 1]" 1
164 1 10 CYS HB2 1 27 HIS HE1 2.778 . 3.743 3.075 2.854 3.361 . 0 0 "[ . 1]" 1
165 1 3 PHE HB2 1 14 PHE QD 2.778 . 3.743 3.326 3.116 3.439 . 0 0 "[ . 1]" 1
166 1 24 LYS QB 1 25 ARG H 2.780 . 3.746 2.875 2.749 3.041 . 0 0 "[ . 1]" 1
167 1 3 PHE H 1 3 PHE HB2 2.780 . 3.746 2.477 2.408 2.615 . 0 0 "[ . 1]" 1
168 1 19 GLU HB3 1 20 LEU H 2.782 . 3.750 2.515 2.466 2.570 . 0 0 "[ . 1]" 1
169 1 29 GLY H 1 29 GLY HA2 2.787 . 3.758 2.829 2.382 2.952 . 0 0 "[ . 1]" 1
170 1 27 HIS H 1 27 HIS HA 2.789 . 3.761 2.903 2.880 2.918 . 0 0 "[ . 1]" 1
171 1 26 THR H 1 26 THR HA 2.789 . 3.761 2.870 2.855 2.885 . 0 0 "[ . 1]" 1
172 1 4 NLE H 1 4 NLE HB2 2.791 . 3.765 2.649 2.447 2.862 . 0 0 "[ . 1]" 1
173 1 7 TRP HE3 1 10 CYS HB2 2.795 . 3.772 2.555 2.225 3.065 . 0 0 "[ . 1]" 1
174 1 14 PHE H 1 14 PHE HB2 2.795 . 3.772 2.792 2.737 2.859 . 0 0 "[ . 1]" 1
175 1 13 ARG H 1 13 ARG HG3 2.802 . 3.783 2.764 2.644 2.963 . 0 0 "[ . 1]" 1
176 1 21 GLN H 1 21 GLN HA 2.804 . 3.787 2.807 2.797 2.816 . 0 0 "[ . 1]" 1
177 1 7 TRP HB3 1 7 TRP HD1 2.806 . 3.791 3.792 3.769 3.836 0.045 9 0 "[ . 1]" 1
178 1 19 GLU HA 1 19 GLU HB2 2.809 . 3.795 2.562 2.519 2.621 . 0 0 "[ . 1]" 1
179 1 3 PHE HA 1 20 LEU MD2 2.809 . 3.795 3.385 3.023 3.698 . 0 0 "[ . 1]" 1
180 1 19 GLU H 1 19 GLU QG 2.816 . 3.807 4.029 3.943 4.073 0.266 1 0 "[ . 1]" 1
181 1 27 HIS H 1 28 THR H 2.816 . 3.807 2.391 2.291 2.491 . 0 0 "[ . 1]" 1
182 1 20 LEU H 1 21 GLN H 2.818 . 3.811 2.742 2.688 2.781 . 0 0 "[ . 1]" 1
183 1 12 LYS QG 1 14 PHE QE 2.818 . 3.811 3.429 2.832 4.722 0.911 1 2 "[+ .- 1]" 1
184 1 12 LYS QD 1 12 LYS QE 2.823 . 3.819 2.040 2.001 2.093 . 0 0 "[ . 1]" 1
185 1 3 PHE HA 1 3 PHE HB2 2.823 . 3.819 3.026 3.021 3.029 . 0 0 "[ . 1]" 1
186 1 29 GLY H 1 29 GLY HA3 2.825 . 3.823 2.596 2.298 2.937 . 0 0 "[ . 1]" 1
187 1 20 LEU HA 1 20 LEU HG 2.827 . 3.826 3.259 3.227 3.296 . 0 0 "[ . 1]" 1
188 1 20 LEU H 1 20 LEU HA 2.830 . 3.831 2.805 2.797 2.813 . 0 0 "[ . 1]" 1
189 1 13 ARG HA 1 14 PHE QD 2.830 . 3.831 3.479 3.319 3.623 . 0 0 "[ . 1]" 1
190 1 12 LYS QG 1 14 PHE HZ 2.832 . 3.835 3.085 2.204 4.472 0.637 1 2 "[+ .- 1]" 1
191 1 28 THR HA 1 29 GLY H 2.837 . 3.843 2.335 2.149 2.840 . 0 0 "[ . 1]" 1
192 1 12 LYS QG 1 13 ARG H 2.844 . 3.855 2.905 2.550 4.033 0.178 6 0 "[ . 1]" 1
193 1 12 LYS QB 1 23 HIS HE1 2.844 . 3.855 3.490 3.121 4.030 0.175 6 0 "[ . 1]" 1
194 1 14 PHE QD 1 19 GLU HB3 2.852 . 3.869 3.346 3.190 3.627 . 0 0 "[ . 1]" 1
195 1 14 PHE HB3 1 19 GLU QG 2.854 . 3.872 3.071 2.827 3.423 . 0 0 "[ . 1]" 1
196 1 25 ARG HB3 1 25 ARG QD 2.857 . 3.877 2.581 2.345 2.953 . 0 0 "[ . 1]" 1
197 1 7 TRP HB3 1 27 HIS HD2 2.860 . 3.882 3.640 3.510 3.785 . 0 0 "[ . 1]" 1
198 1 7 TRP H 1 7 TRP HA 2.860 . 3.882 2.854 2.805 2.941 . 0 0 "[ . 1]" 1
199 1 27 HIS HA 1 28 THR H 2.862 . 3.886 3.535 3.503 3.553 . 0 0 "[ . 1]" 1
200 1 7 TRP HB3 1 10 CYS HB2 2.867 . 3.895 2.957 2.718 3.269 . 0 0 "[ . 1]" 1
201 1 12 LYS QD 1 23 HIS HE1 2.883 . 3.922 2.865 2.146 4.097 0.175 4 0 "[ . 1]" 1
202 1 14 PHE QD 1 20 LEU HA 2.883 . 3.922 3.002 2.862 3.103 . 0 0 "[ . 1]" 1
203 1 22 ARG H 1 22 ARG HA 2.886 . 3.927 2.779 2.756 2.807 . 0 0 "[ . 1]" 1
204 1 3 PHE QD 1 20 LEU MD2 2.886 . 3.927 2.703 2.374 3.000 . 0 0 "[ . 1]" 1
205 1 3 PHE HB2 1 20 LEU MD2 2.886 . 3.927 3.397 3.235 3.511 . 0 0 "[ . 1]" 1
206 1 12 LYS QB 1 14 PHE HZ 2.894 . 3.941 2.952 2.702 3.243 . 0 0 "[ . 1]" 1
207 1 3 PHE H 1 14 PHE H 2.894 . 3.941 2.985 2.815 3.098 . 0 0 "[ . 1]" 1
208 1 14 PHE HB2 1 20 LEU HB2 2.897 . 3.946 2.793 2.647 2.962 . 0 0 "[ . 1]" 1
209 1 27 HIS HB3 1 27 HIS HD2 2.903 . 3.956 3.671 3.653 3.688 . 0 0 "[ . 1]" 1
210 1 3 PHE QE 1 17 SER HA 2.903 . 3.956 3.757 3.546 4.026 0.070 5 0 "[ . 1]" 1
211 1 4 NLE H 1 4 NLE HB3 2.906 . 3.961 3.034 2.818 3.292 . 0 0 "[ . 1]" 1
212 1 25 ARG H 1 25 ARG HB3 2.909 . 3.967 3.604 3.592 3.623 . 0 0 "[ . 1]" 1
213 1 21 GLN H 1 22 ARG H 2.909 . 3.967 2.715 2.672 2.782 . 0 0 "[ . 1]" 1
214 1 18 ASP HA 1 21 GLN QG 2.912 . 3.972 3.606 2.610 4.702 0.730 2 2 "[-+ . 1]" 1
215 1 27 HIS H 1 27 HIS HD2 2.915 . 3.977 3.353 3.259 3.464 . 0 0 "[ . 1]" 1
216 1 3 PHE H 1 3 PHE QD 2.915 . 3.977 2.684 2.457 3.001 . 0 0 "[ . 1]" 1
217 1 7 TRP HB2 1 27 HIS HD2 2.918 . 3.982 3.404 3.247 3.543 . 0 0 "[ . 1]" 1
218 1 27 HIS HA 1 27 HIS HB2 2.933 . 4.008 3.024 3.017 3.027 . 0 0 "[ . 1]" 1
219 1 7 TRP HE3 1 10 CYS HB3 2.933 . 4.008 3.784 3.527 3.967 . 0 0 "[ . 1]" 1
220 1 7 TRP HB2 1 7 TRP HD1 2.936 . 4.013 2.640 2.609 2.711 . 0 0 "[ . 1]" 1
221 1 14 PHE HB2 1 19 GLU HB3 2.936 . 4.013 3.383 3.296 3.474 . 0 0 "[ . 1]" 1
222 1 25 ARG HA 1 27 HIS H 2.936 . 4.013 3.939 3.742 4.219 0.206 7 0 "[ . 1]" 1
223 1 18 ASP H 1 18 ASP HB3 2.936 . 4.013 3.375 2.474 3.616 . 0 0 "[ . 1]" 1
224 1 5 CYS H 1 5 CYS HA 2.939 . 4.019 2.870 2.828 2.884 . 0 0 "[ . 1]" 1
225 1 16 ARG H 1 19 GLU HB3 2.945 . 4.029 3.184 3.091 3.299 . 0 0 "[ . 1]" 1
226 1 11 GLY H 1 12 LYS H 2.945 . 4.029 2.943 2.763 3.086 . 0 0 "[ . 1]" 1
227 1 22 ARG HB2 1 23 HIS H 2.948 . 4.035 3.751 3.685 3.787 . 0 0 "[ . 1]" 1
228 1 3 PHE HB3 1 14 PHE HB2 2.948 . 4.035 3.453 3.180 3.740 . 0 0 "[ . 1]" 1
229 1 30 GLU H 1 30 GLU HB2 2.955 . 4.046 3.127 2.453 3.901 . 0 0 "[ . 1]" 1
230 1 31 LYS HA 1 31 LYS HB2 2.955 . 4.046 2.757 2.459 3.025 . 0 0 "[ . 1]" 1
231 1 5 CYS HB3 1 23 HIS HD2 2.955 . 4.046 3.950 3.760 4.196 0.150 10 0 "[ . 1]" 1
232 1 30 GLU H 1 30 GLU HA 2.958 . 4.052 2.837 2.266 2.947 . 0 0 "[ . 1]" 1
233 1 3 PHE HB2 1 20 LEU HB2 2.961 . 4.057 3.027 2.802 3.185 . 0 0 "[ . 1]" 1
234 1 5 CYS HB3 1 20 LEU MD1 2.961 . 4.057 3.589 3.492 3.657 . 0 0 "[ . 1]" 1
235 1 23 HIS HD2 1 24 LYS HA 2.965 . 4.064 2.820 2.669 3.019 . 0 0 "[ . 1]" 1
236 1 2 PRO HB3 1 2 PRO HG2 2.965 . 4.064 2.901 2.694 2.987 . 0 0 "[ . 1]" 1
237 1 2 PRO HB2 1 2 PRO HD2 2.968 . 4.069 3.676 2.994 3.973 . 0 0 "[ . 1]" 1
238 1 19 GLU QG 1 20 LEU H 2.975 . 4.081 3.855 3.782 3.939 . 0 0 "[ . 1]" 1
239 1 18 ASP H 1 18 ASP HA 2.978 . 4.087 2.820 2.790 2.839 . 0 0 "[ . 1]" 1
240 1 14 PHE QE 1 20 LEU HA 2.981 . 4.092 3.099 2.988 3.264 . 0 0 "[ . 1]" 1
241 1 14 PHE H 1 14 PHE HA 2.981 . 4.092 2.941 2.926 2.948 . 0 0 "[ . 1]" 1
242 1 4 NLE HA 1 14 PHE H 2.985 . 4.099 3.501 3.353 3.631 . 0 0 "[ . 1]" 1
243 1 28 THR H 1 28 THR HA 2.985 . 4.099 2.891 2.835 2.942 . 0 0 "[ . 1]" 1
244 1 24 LYS H 1 25 ARG H 2.988 . 4.104 2.731 2.683 2.797 . 0 0 "[ . 1]" 1
245 1 4 NLE H 1 4 NLE HA 2.988 . 4.104 2.931 2.909 2.940 . 0 0 "[ . 1]" 1
246 1 24 LYS QD 1 24 LYS QE 2.992 . 4.111 2.052 2.002 2.095 . 0 0 "[ . 1]" 1
247 1 1 ARG HA 1 2 PRO HD2 2.996 . 4.118 2.488 2.340 2.763 . 0 0 "[ . 1]" 1
248 1 3 PHE QE 1 17 SER HB3 2.999 . 4.123 2.813 2.506 4.223 0.100 8 0 "[ . 1]" 1
249 1 18 ASP HA 1 19 GLU H 3.003 . 4.130 3.469 3.438 3.487 . 0 0 "[ . 1]" 1
250 1 4 NLE HA 1 4 NLE HD2 3.006 . 4.136 4.025 3.972 4.272 0.136 8 0 "[ . 1]" 1
251 1 12 LYS QD 1 14 PHE HZ 3.006 . 4.136 2.853 2.230 4.373 0.237 2 0 "[ . 1]" 1
252 1 4 NLE HG2 1 13 ARG HG3 3.006 . 4.136 2.923 2.687 3.169 . 0 0 "[ . 1]" 1
253 1 9 CYS HA 1 10 CYS H 3.010 . 4.143 2.981 2.836 3.158 . 0 0 "[ . 1]" 1
254 1 15 THR HB 1 16 ARG QG 3.014 . 4.149 3.564 3.080 4.608 0.459 5 0 "[ . 1]" 1
255 1 20 LEU MD1 1 21 GLN HA 3.014 . 4.149 4.413 4.319 4.503 0.354 8 0 "[ . 1]" 1
256 1 12 LYS HA 1 13 ARG HG3 3.017 . 4.155 3.588 3.402 3.760 . 0 0 "[ . 1]" 1
257 1 27 HIS H 1 27 HIS HB3 3.021 . 4.162 3.668 3.639 3.690 . 0 0 "[ . 1]" 1
258 1 4 NLE HG2 1 5 CYS H 3.021 . 4.162 2.809 2.685 3.023 . 0 0 "[ . 1]" 1
259 1 3 PHE QE 1 17 SER HB2 3.021 . 4.162 3.735 2.696 4.049 . 0 0 "[ . 1]" 1
260 1 4 NLE HA 1 20 LEU MD1 3.021 . 4.162 3.728 3.642 3.776 . 0 0 "[ . 1]" 1
261 1 12 LYS QB 1 12 LYS QE 3.025 . 4.169 3.605 3.523 3.709 . 0 0 "[ . 1]" 1
262 1 14 PHE HB2 1 16 ARG H 3.025 . 4.169 3.093 2.925 3.299 . 0 0 "[ . 1]" 1
263 1 10 CYS HB2 1 11 GLY H 3.049 . 4.211 3.575 3.545 3.646 . 0 0 "[ . 1]" 1
264 1 27 HIS HB2 1 28 THR H 3.049 . 4.211 2.344 2.078 2.682 . 0 0 "[ . 1]" 1
265 1 16 ARG QB 1 19 GLU H 3.053 . 4.218 2.545 2.425 2.657 . 0 0 "[ . 1]" 1
266 1 3 PHE QD 1 16 ARG HA 3.053 . 4.218 3.580 3.449 3.757 . 0 0 "[ . 1]" 1
267 1 2 PRO HA 1 3 PHE QD 3.065 . 4.239 4.012 3.592 4.479 0.240 9 0 "[ . 1]" 1
268 1 3 PHE HB3 1 14 PHE QD 3.069 . 4.247 3.566 3.366 3.823 . 0 0 "[ . 1]" 1
269 1 13 ARG QB 1 14 PHE H 3.082 . 4.269 2.821 2.706 2.931 . 0 0 "[ . 1]" 1
270 1 12 LYS H 1 12 LYS QG 3.082 . 4.269 3.877 2.940 4.129 . 0 0 "[ . 1]" 1
271 1 3 PHE QD 1 15 THR HA 3.086 . 4.277 2.929 2.767 3.048 . 0 0 "[ . 1]" 1
272 1 5 CYS H 1 13 ARG HA 3.086 . 4.277 3.384 3.261 3.449 . 0 0 "[ . 1]" 1
273 1 1 ARG QB 1 2 PRO HD2 3.091 . 4.285 3.317 2.685 4.049 . 0 0 "[ . 1]" 1
274 1 20 LEU H 1 20 LEU HG 3.095 . 4.293 4.395 4.370 4.409 0.116 2 0 "[ . 1]" 1
275 1 15 THR H 1 16 ARG H 3.095 . 4.293 2.189 2.044 2.398 . 0 0 "[ . 1]" 1
276 1 22 ARG HA 1 25 ARG QD 3.095 . 4.293 2.798 2.181 3.990 . 0 0 "[ . 1]" 1
277 1 7 TRP HZ2 1 27 HIS HB3 3.104 . 4.309 3.464 3.251 3.685 . 0 0 "[ . 1]" 1
278 1 14 PHE QE 1 20 LEU HB2 3.104 . 4.309 4.030 3.903 4.201 . 0 0 "[ . 1]" 1
279 1 17 SER HA 1 20 LEU H 3.104 . 4.309 3.240 3.111 3.341 . 0 0 "[ . 1]" 1
280 1 27 HIS HB3 1 28 THR H 3.104 . 4.309 3.558 3.344 3.840 . 0 0 "[ . 1]" 1
281 1 14 PHE HB3 1 15 THR H 3.104 . 4.309 2.614 2.418 2.871 . 0 0 "[ . 1]" 1
282 1 29 GLY HA2 1 30 GLU H 3.109 . 4.317 3.214 2.368 3.562 . 0 0 "[ . 1]" 1
283 1 23 HIS HB2 1 24 LYS H 3.109 . 4.317 4.004 3.950 4.047 . 0 0 "[ . 1]" 1
284 1 20 LEU HA 1 20 LEU MD2 3.109 . 4.317 3.911 3.891 3.923 . 0 0 "[ . 1]" 1
285 1 28 THR H 1 28 THR HB 3.109 . 4.317 3.490 2.970 3.745 . 0 0 "[ . 1]" 1
286 1 25 ARG HA 1 26 THR H 3.114 . 4.326 3.383 3.339 3.434 . 0 0 "[ . 1]" 1
287 1 12 LYS QD 1 14 PHE QE 3.114 . 4.326 3.653 3.236 4.644 0.318 2 0 "[ . 1]" 1
288 1 18 ASP H 1 19 GLU H 3.118 . 4.334 2.582 2.519 2.649 . 0 0 "[ . 1]" 1
289 1 4 NLE HE1 1 11 GLY QA 3.123 . 4.342 3.090 2.406 4.829 0.487 8 0 "[ . 1]" 1
290 1 14 PHE HB3 1 19 GLU HB2 3.128 . 4.351 3.838 3.723 4.023 . 0 0 "[ . 1]" 1
291 1 12 LYS H 1 13 ARG H 3.128 . 4.351 4.445 4.273 4.563 0.212 2 0 "[ . 1]" 1
292 1 28 THR H 1 28 THR MG 3.128 . 4.351 2.802 2.334 3.976 . 0 0 "[ . 1]" 1
293 1 29 GLY HA3 1 30 GLU H 3.138 . 4.369 2.946 2.471 3.551 . 0 0 "[ . 1]" 1
294 1 2 PRO HA 1 2 PRO HG3 3.143 . 4.378 3.795 3.168 4.041 . 0 0 "[ . 1]" 1
295 1 25 ARG QD 1 25 ARG HG3 3.148 . 4.386 2.284 2.170 2.412 . 0 0 "[ . 1]" 1
296 1 15 THR HB 1 16 ARG H 3.148 . 4.386 4.006 3.226 4.372 . 0 0 "[ . 1]" 1
297 1 7 TRP HA 1 7 TRP HE3 3.153 . 4.395 4.352 4.136 4.598 0.203 9 0 "[ . 1]" 1
298 1 4 NLE H 1 20 LEU MD2 3.153 . 4.395 3.184 2.862 3.489 . 0 0 "[ . 1]" 1
299 1 15 THR HA 1 16 ARG H 3.153 . 4.395 3.295 3.197 3.387 . 0 0 "[ . 1]" 1
300 1 20 LEU MD1 1 24 LYS H 3.153 . 4.395 3.618 3.535 3.728 . 0 0 "[ . 1]" 1
301 1 3 PHE H 1 3 PHE HB3 3.163 . 4.414 3.655 3.596 3.760 . 0 0 "[ . 1]" 1
302 1 24 LYS QE 1 24 LYS QG 3.163 . 4.414 2.388 2.132 2.703 . 0 0 "[ . 1]" 1
303 1 24 LYS HA 1 25 ARG H 3.163 . 4.414 3.476 3.451 3.500 . 0 0 "[ . 1]" 1
304 1 26 THR H 1 26 THR HB 3.168 . 4.423 3.655 3.646 3.671 . 0 0 "[ . 1]" 1
305 1 6 THR HA 1 6 THR MG 3.169 . 4.424 2.556 2.258 3.219 . 0 0 "[ . 1]" 1
306 1 25 ARG HA 1 25 ARG QD 3.171 . 4.428 4.060 3.944 4.235 . 0 0 "[ . 1]" 1
307 1 14 PHE HB2 1 20 LEU H 3.172 . 4.430 3.533 3.420 3.670 . 0 0 "[ . 1]" 1
308 1 31 LYS H 1 31 LYS HB2 3.173 . 4.431 2.864 2.464 3.413 . 0 0 "[ . 1]" 1
309 1 3 PHE H 1 15 THR HA 3.175 . 4.435 3.421 3.255 3.581 . 0 0 "[ . 1]" 1
310 1 5 CYS HB3 1 14 PHE QE 3.184 . 4.451 3.381 3.199 3.556 . 0 0 "[ . 1]" 1
311 1 2 PRO HB2 1 3 PHE H 3.189 . 4.460 3.777 3.216 4.153 . 0 0 "[ . 1]" 1
312 1 11 GLY QA 1 12 LYS H 3.190 . 4.462 2.568 2.425 2.757 . 0 0 "[ . 1]" 1
313 1 26 THR HA 1 27 HIS H 3.192 . 4.465 3.500 3.455 3.540 . 0 0 "[ . 1]" 1
314 1 19 GLU HB2 1 20 LEU H 3.198 . 4.476 3.675 3.537 3.774 . 0 0 "[ . 1]" 1
315 1 20 LEU HG 1 21 GLN HA 3.199 . 4.478 3.436 3.332 3.574 . 0 0 "[ . 1]" 1
316 1 20 LEU HA 1 23 HIS H 3.201 . 4.482 3.496 3.390 3.612 . 0 0 "[ . 1]" 1
317 1 5 CYS HB2 1 12 LYS QB 3.203 . 4.486 3.387 3.054 3.602 . 0 0 "[ . 1]" 1
318 1 5 CYS HA 1 20 LEU MD2 3.214 . 4.505 3.641 3.423 3.877 . 0 0 "[ . 1]" 1
319 1 4 NLE HA 1 4 NLE HB2 3.218 . 4.512 3.024 3.021 3.025 . 0 0 "[ . 1]" 1
320 1 27 HIS HA 1 28 THR MG 3.221 . 4.518 4.601 4.166 5.814 1.296 2 1 "[ + . 1]" 1
321 1 14 PHE QD 1 20 LEU HB3 3.224 . 4.523 4.177 4.135 4.252 . 0 0 "[ . 1]" 1
322 1 16 ARG QB 1 17 SER H 3.233 . 4.539 3.020 2.894 3.173 . 0 0 "[ . 1]" 1
323 1 30 GLU H 1 30 GLU QG 3.236 . 4.545 3.251 2.038 4.326 . 0 0 "[ . 1]" 1
324 1 17 SER H 1 17 SER HB2 3.236 . 4.545 3.447 2.556 3.565 . 0 0 "[ . 1]" 1
325 1 3 PHE HB2 1 20 LEU MD1 3.237 . 4.547 4.149 3.947 4.341 . 0 0 "[ . 1]" 1
326 1 4 NLE HA 1 13 ARG HG2 3.241 . 4.554 2.986 2.578 3.223 . 0 0 "[ . 1]" 1
327 1 24 LYS HA 1 27 HIS H 3.245 . 4.561 3.431 3.328 3.578 . 0 0 "[ . 1]" 1
328 1 16 ARG H 1 16 ARG QB 3.246 . 4.563 2.610 2.496 2.688 . 0 0 "[ . 1]" 1
329 1 20 LEU HB2 1 21 GLN H 3.247 . 4.565 3.919 3.892 3.953 . 0 0 "[ . 1]" 1
330 1 20 LEU MD1 1 21 GLN H 3.249 . 4.568 4.288 4.230 4.332 . 0 0 "[ . 1]" 1
331 1 21 GLN HA 1 24 LYS H 3.250 . 4.570 3.398 3.311 3.514 . 0 0 "[ . 1]" 1
332 1 25 ARG HA 1 28 THR H 3.260 . 4.589 3.237 2.960 3.566 . 0 0 "[ . 1]" 1
333 1 17 SER H 1 17 SER HB3 3.261 . 4.590 2.737 2.552 2.808 . 0 0 "[ . 1]" 1
334 1 3 PHE HB3 1 4 NLE H 3.261 . 4.590 3.357 2.802 3.918 . 0 0 "[ . 1]" 1
335 1 4 NLE HA 1 13 ARG HG3 3.263 . 4.594 3.891 3.590 4.217 . 0 0 "[ . 1]" 1
336 1 14 PHE HB3 1 20 LEU HB2 3.266 . 4.599 4.127 3.975 4.299 . 0 0 "[ . 1]" 1
337 1 4 NLE HA 1 5 CYS HB3 3.275 . 4.616 4.538 4.463 4.629 0.013 8 0 "[ . 1]" 1
338 1 5 CYS HB2 1 12 LYS H 3.279 . 4.623 3.832 3.657 3.945 . 0 0 "[ . 1]" 1
339 1 4 NLE HB3 1 5 CYS H 3.282 . 4.629 4.223 4.159 4.305 . 0 0 "[ . 1]" 1
340 1 30 GLU HB2 1 30 GLU QG 3.286 . 4.635 2.295 2.164 2.368 . 0 0 "[ . 1]" 1
341 1 24 LYS QD 1 27 HIS HD2 3.286 . 4.636 3.482 1.968 5.104 0.468 10 0 "[ . 1]" 1
342 1 22 ARG HB3 1 23 HIS H 3.288 . 4.639 2.360 2.277 2.437 . 0 0 "[ . 1]" 1
343 1 20 LEU H 1 22 ARG H 3.290 . 4.643 4.189 4.133 4.248 . 0 0 "[ . 1]" 1
344 1 20 LEU HA 1 24 LYS H 3.304 . 4.668 3.893 3.845 3.943 . 0 0 "[ . 1]" 1
345 1 23 HIS HD2 1 24 LYS H 3.307 . 4.674 3.167 3.022 3.371 . 0 0 "[ . 1]" 1
346 1 14 PHE HA 1 15 THR MG 3.318 . 4.694 4.097 3.682 5.449 0.755 3 2 "[ + . - 1]" 1
347 1 18 ASP HB3 1 19 GLU H 3.326 . 4.709 3.865 3.730 4.001 . 0 0 "[ . 1]" 1
348 1 20 LEU H 1 20 LEU MD1 3.327 . 4.711 4.179 4.169 4.186 . 0 0 "[ . 1]" 1
349 1 3 PHE HB2 1 14 PHE H 3.328 . 4.712 2.975 2.831 3.138 . 0 0 "[ . 1]" 1
350 1 24 LYS QB 1 27 HIS HD2 3.328 . 4.712 4.086 3.720 4.531 . 0 0 "[ . 1]" 1
351 1 22 ARG HA 1 25 ARG H 3.334 . 4.724 3.763 3.602 3.840 . 0 0 "[ . 1]" 1
352 1 7 TRP HA 1 7 TRP HD1 3.338 . 4.731 3.235 3.008 3.326 . 0 0 "[ . 1]" 1
353 1 20 LEU HA 1 23 HIS HD2 3.338 . 4.731 4.154 4.040 4.267 . 0 0 "[ . 1]" 1
354 1 19 GLU HA 1 20 LEU H 3.341 . 4.736 3.536 3.525 3.548 . 0 0 "[ . 1]" 1
355 1 18 ASP H 1 18 ASP HB2 3.350 . 4.753 2.742 2.397 3.605 . 0 0 "[ . 1]" 1
356 1 20 LEU MD1 1 24 LYS QB 3.354 . 4.760 3.175 3.019 3.297 . 0 0 "[ . 1]" 1
357 1 23 HIS HD2 1 24 LYS QB 3.370 . 4.790 3.442 3.062 3.846 . 0 0 "[ . 1]" 1
358 1 28 THR H 1 29 GLY H 3.379 . 4.806 3.802 3.267 4.250 . 0 0 "[ . 1]" 1
359 1 24 LYS HA 1 26 THR H 3.386 . 4.819 3.552 3.462 3.670 . 0 0 "[ . 1]" 1
360 1 23 HIS HD2 1 27 HIS HD2 3.390 . 4.827 3.651 3.547 3.755 . 0 0 "[ . 1]" 1
361 1 26 THR HB 1 27 HIS H 3.390 . 4.827 3.869 3.752 4.013 . 0 0 "[ . 1]" 1
362 1 14 PHE HA 1 16 ARG H 3.407 . 4.858 3.837 3.700 3.907 . 0 0 "[ . 1]" 1
363 1 30 GLU H 1 31 LYS H 3.412 . 4.867 3.182 2.100 4.283 . 0 0 "[ . 1]" 1
364 1 14 PHE QE 1 19 GLU QG 3.413 . 4.869 3.163 2.993 3.384 . 0 0 "[ . 1]" 1
365 1 4 NLE HA 1 14 PHE QD 3.434 . 4.908 3.806 3.522 3.944 . 0 0 "[ . 1]" 1
366 1 16 ARG QB 1 18 ASP H 3.441 . 4.921 2.965 2.698 3.216 . 0 0 "[ . 1]" 1
367 1 14 PHE HB3 1 20 LEU H 3.442 . 4.923 3.784 3.686 3.910 . 0 0 "[ . 1]" 1
368 1 20 LEU HG 1 21 GLN H 3.443 . 4.925 3.422 3.346 3.513 . 0 0 "[ . 1]" 1
369 1 27 HIS HB2 1 28 THR HB 3.443 . 4.925 4.311 3.670 5.114 0.189 8 0 "[ . 1]" 1
370 1 15 THR H 1 15 THR MG 3.450 . 4.938 2.921 1.933 3.864 0.029 5 0 "[ . 1]" 1
371 1 23 HIS HA 1 24 LYS H 3.463 . 4.962 3.542 3.526 3.560 . 0 0 "[ . 1]" 1
372 1 2 PRO HA 1 2 PRO HG2 3.465 . 4.966 3.931 3.872 4.074 . 0 0 "[ . 1]" 1
373 1 17 SER HB2 1 18 ASP H 3.469 . 4.974 3.623 3.483 3.970 . 0 0 "[ . 1]" 1
374 1 7 TRP HE3 1 27 HIS HE1 3.483 . 4.999 3.390 3.217 3.552 . 0 0 "[ . 1]" 1
375 1 3 PHE QD 1 4 NLE H 3.483 . 4.999 4.122 3.792 4.419 . 0 0 "[ . 1]" 1
376 1 3 PHE HB2 1 4 NLE H 3.484 . 5.001 4.216 3.921 4.477 . 0 0 "[ . 1]" 1
377 1 14 PHE HZ 1 23 HIS HD2 3.500 . 5.031 3.769 3.528 3.939 . 0 0 "[ . 1]" 1
378 1 7 TRP HD1 1 27 HIS HD2 3.505 . 5.040 4.330 4.138 4.535 . 0 0 "[ . 1]" 1
379 1 14 PHE QD 1 19 GLU HB2 3.509 . 5.048 4.469 4.329 4.693 . 0 0 "[ . 1]" 1
380 1 4 NLE HB2 1 5 CYS H 3.510 . 5.050 4.174 4.072 4.269 . 0 0 "[ . 1]" 1
381 1 3 PHE HB2 1 14 PHE HB3 3.510 . 5.050 3.852 3.718 3.967 . 0 0 "[ . 1]" 1
382 1 5 CYS H 1 14 PHE QE 3.518 . 5.065 3.421 3.236 3.746 . 0 0 "[ . 1]" 1
383 1 20 LEU HA 1 21 GLN H 3.521 . 5.071 3.553 3.540 3.566 . 0 0 "[ . 1]" 1
384 1 23 HIS HE1 1 26 THR MG 3.531 . 5.089 4.653 4.332 5.118 0.029 2 0 "[ . 1]" 1
385 1 3 PHE QE 1 17 SER H 3.560 . 5.144 3.237 3.010 3.477 . 0 0 "[ . 1]" 1
386 1 14 PHE HB2 1 15 THR H 3.563 . 5.150 3.592 3.456 3.768 . 0 0 "[ . 1]" 1
387 1 5 CYS H 1 12 LYS QB 3.563 . 5.150 3.640 3.488 3.860 . 0 0 "[ . 1]" 1
388 1 18 ASP HB2 1 19 GLU H 3.567 . 5.158 3.091 2.708 4.056 . 0 0 "[ . 1]" 1
389 1 15 THR H 1 15 THR HB 3.569 . 5.162 3.371 2.675 3.654 . 0 0 "[ . 1]" 1
390 1 7 TRP HD1 1 27 HIS HB3 3.643 . 5.302 3.963 3.591 4.207 . 0 0 "[ . 1]" 1
391 1 5 CYS H 1 20 LEU MD1 3.651 . 5.317 3.082 2.943 3.218 . 0 0 "[ . 1]" 1
392 1 9 CYS HA 1 11 GLY H 3.667 . 5.348 4.530 4.271 4.780 . 0 0 "[ . 1]" 1
393 1 16 ARG H 1 19 GLU HB2 3.676 . 5.365 3.896 3.764 4.142 . 0 0 "[ . 1]" 1
394 1 23 HIS HA 1 23 HIS HD2 3.677 . 5.367 4.413 4.374 4.471 . 0 0 "[ . 1]" 1
395 1 4 NLE HG2 1 13 ARG HA 3.682 . 5.377 3.512 3.227 3.741 . 0 0 "[ . 1]" 1
396 1 5 CYS HA 1 14 PHE QE 3.708 . 5.427 4.449 4.263 4.643 . 0 0 "[ . 1]" 1
397 1 7 TRP H 1 7 TRP HD1 3.718 . 5.446 4.859 4.742 5.272 . 0 0 "[ . 1]" 1
398 1 12 LYS QG 1 23 HIS HE1 3.721 . 5.452 4.250 3.139 4.827 . 0 0 "[ . 1]" 1
399 1 22 ARG HA 1 25 ARG HB3 3.731 . 5.471 4.942 4.832 5.026 . 0 0 "[ . 1]" 1
400 1 25 ARG HG2 1 29 GLY HA3 3.733 . 5.475 3.601 2.401 4.710 . 0 0 "[ . 1]" 1
401 1 5 CYS HA 1 23 HIS HD2 3.738 . 5.484 4.711 4.655 4.782 . 0 0 "[ . 1]" 1
402 1 14 PHE HZ 1 20 LEU MD1 3.778 . 5.562 4.086 3.930 4.222 . 0 0 "[ . 1]" 1
403 1 30 GLU HA 1 30 GLU QG 3.780 . 5.566 2.832 2.382 3.342 . 0 0 "[ . 1]" 1
404 1 3 PHE QD 1 17 SER HB3 3.794 . 5.594 3.828 3.421 5.085 . 0 0 "[ . 1]" 1
405 1 24 LYS QB 1 27 HIS HB2 3.796 . 5.597 5.074 4.855 5.399 . 0 0 "[ . 1]" 1
406 1 4 NLE H 1 20 LEU MD1 3.804 . 5.612 4.080 3.719 4.366 . 0 0 "[ . 1]" 1
407 1 2 PRO HB3 1 3 PHE H 3.807 . 5.619 4.117 3.897 4.442 . 0 0 "[ . 1]" 1
408 1 14 PHE HB3 1 15 THR MG 3.815 . 5.634 5.021 3.994 5.823 0.189 7 0 "[ . 1]" 1
409 1 21 GLN H 1 21 GLN QG 3.827 . 5.658 3.097 2.082 4.055 . 0 0 "[ . 1]" 1
410 1 20 LEU MD2 1 21 GLN HA 3.833 . 5.669 4.681 4.592 4.807 . 0 0 "[ . 1]" 1
411 1 27 HIS HA 1 27 HIS HD2 3.849 . 5.701 4.718 4.661 4.755 . 0 0 "[ . 1]" 1
412 1 19 GLU H 1 21 GLN H 3.910 . 5.821 3.930 3.815 4.079 . 0 0 "[ . 1]" 1
413 1 24 LYS H 1 24 LYS QG 3.929 . 5.859 4.009 3.961 4.057 . 0 0 "[ . 1]" 1
414 1 20 LEU H 1 20 LEU MD2 3.938 . 5.877 4.253 4.238 4.274 . 0 0 "[ . 1]" 1
415 1 7 TRP HB3 1 27 HIS HE1 3.958 . 5.916 4.027 3.773 4.246 . 0 0 "[ . 1]" 1
416 1 22 ARG HA 1 23 HIS H 4.168 . 6.339 3.550 3.535 3.564 . 0 0 "[ . 1]" 1
417 1 18 ASP HB2 1 19 GLU HB3 4.193 . 6.391 5.511 5.005 6.461 0.070 6 0 "[ . 1]" 1
418 1 7 TRP H 1 10 CYS HB2 4.323 . 6.659 4.362 4.046 4.630 . 0 0 "[ . 1]" 1
419 1 20 LEU MD2 1 21 GLN H 4.499 . 7.029 4.123 4.057 4.210 . 0 0 "[ . 1]" 1
420 1 19 GLU HB3 1 19 GLU QG 1.795 . 2.198 2.000 1.926 2.066 . 0 0 "[ . 1]" 1
421 1 2 PRO HB2 1 2 PRO HG2 2.296 . 2.955 2.232 2.221 2.240 . 0 0 "[ . 1]" 1
422 1 13 ARG QB 1 13 ARG HD3 2.593 . 3.433 2.161 2.070 2.325 . 0 0 "[ . 1]" 1
423 1 3 PHE HB3 1 20 LEU MD1 2.598 . 3.442 2.875 2.771 2.956 . 0 0 "[ . 1]" 1
424 1 5 CYS HB2 1 20 LEU HA 2.632 . 3.498 3.673 3.575 3.787 0.289 2 0 "[ . 1]" 1
425 1 20 LEU QD 1 24 LYS QE 2.650 . 3.528 3.748 2.251 4.901 1.373 7 5 "[- * +**1]" 1
426 1 11 GLY QA 1 12 LYS H 2.666 . 3.554 2.409 2.316 2.508 . 0 0 "[ . 1]" 1
427 1 12 LYS HA 1 12 LYS QD 2.764 . 3.719 3.332 2.083 3.687 . 0 0 "[ . 1]" 1
428 1 13 ARG HG3 1 14 PHE H 2.813 . 3.802 4.070 3.937 4.193 0.391 5 0 "[ . 1]" 1
429 1 18 ASP HA 1 22 ARG H 2.830 . 3.831 3.435 3.367 3.519 . 0 0 "[ . 1]" 1
430 1 12 LYS QB 1 13 ARG H 2.903 . 3.956 3.267 2.806 3.433 . 0 0 "[ . 1]" 1
431 1 12 LYS QE 1 14 PHE HZ 2.948 . 4.035 2.868 2.467 3.226 . 0 0 "[ . 1]" 1
432 1 12 LYS QE 1 14 PHE QE 2.975 . 4.081 2.802 2.233 3.268 . 0 0 "[ . 1]" 1
433 1 4 NLE HG2 1 14 PHE QE 2.981 . 4.092 4.052 3.143 4.400 0.308 2 0 "[ . 1]" 1
434 1 26 THR MG 1 27 HIS H 2.992 . 4.111 3.679 3.558 3.856 . 0 0 "[ . 1]" 1
435 1 5 CYS HB3 1 7 TRP H 3.033 . 4.183 3.068 2.770 3.254 . 0 0 "[ . 1]" 1
436 1 18 ASP HA 1 21 GLN H 3.037 . 4.190 3.194 2.948 3.429 . 0 0 "[ . 1]" 1
437 1 14 PHE HB2 1 19 GLU HB2 3.128 . 4.351 4.616 4.451 4.816 0.465 3 0 "[ . 1]" 1
438 1 6 THR MG 1 12 LYS H 3.133 . 4.360 3.822 2.935 4.091 . 0 0 "[ . 1]" 1
439 1 14 PHE HB3 1 20 LEU MD1 3.195 . 4.471 4.111 4.029 4.249 . 0 0 "[ . 1]" 1
440 1 6 THR HB 1 6 THR MG 3.253 . 4.576 1.904 1.901 1.906 0.029 8 0 "[ . 1]" 1
441 1 28 THR HB 1 29 GLY H 3.354 . 4.760 3.860 3.404 4.046 . 0 0 "[ . 1]" 1
442 1 10 CYS HA 1 12 LYS H 3.354 . 4.761 4.281 4.068 4.468 . 0 0 "[ . 1]" 1
443 1 19 GLU HA 1 22 ARG H 3.371 . 4.792 3.084 3.027 3.125 . 0 0 "[ . 1]" 1
444 1 10 CYS H 1 12 LYS H 3.455 . 4.947 4.938 4.712 5.120 0.173 8 0 "[ . 1]" 1
445 1 22 ARG H 1 22 ARG QG 3.470 . 4.975 3.171 2.821 3.298 . 0 0 "[ . 1]" 1
446 1 20 LEU MD2 1 23 HIS HD2 3.845 . 5.693 4.814 4.743 4.948 . 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 30
_Distance_constraint_stats_list.Viol_count 107
_Distance_constraint_stats_list.Viol_total 160.299
_Distance_constraint_stats_list.Viol_max 0.535
_Distance_constraint_stats_list.Viol_rms 0.1118
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0534
_Distance_constraint_stats_list.Viol_average_violations_only 0.1498
_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 0.147 0.073 7 0 "[ . 1]"
1 5 CYS 3.132 0.432 8 0 "[ . 1]"
1 7 TRP 0.288 0.152 1 0 "[ . 1]"
1 10 CYS 0.288 0.152 1 0 "[ . 1]"
1 11 GLY 2.863 0.432 8 0 "[ . 1]"
1 12 LYS 0.269 0.075 4 0 "[ . 1]"
1 14 PHE 0.147 0.073 7 0 "[ . 1]"
1 16 ARG 1.406 0.213 4 0 "[ . 1]"
1 17 SER 0.093 0.093 4 0 "[ . 1]"
1 18 ASP 0.091 0.046 7 0 "[ . 1]"
1 19 GLU 0.025 0.025 6 0 "[ . 1]"
1 20 LEU 1.575 0.213 4 0 "[ . 1]"
1 21 GLN 4.802 0.535 9 1 "[ . +1]"
1 22 ARG 4.484 0.478 8 0 "[ . 1]"
1 23 HIS 0.025 0.025 6 0 "[ . 1]"
1 24 LYS 1.746 0.277 7 0 "[ . 1]"
1 25 ARG 9.103 0.535 9 1 "[ . +1]"
1 26 THR 0.000 0.000 . 0 "[ . 1]"
1 27 HIS 1.275 0.277 7 0 "[ . 1]"
1 28 THR 0.302 0.113 9 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 1.882 1.776 2.015 0.024 3 0 "[ . 1]" 2
2 1 3 PHE N 1 14 PHE O 2.900 2.700 3.100 2.806 2.719 2.925 . 0 0 "[ . 1]" 2
3 1 3 PHE O 1 14 PHE H 1.900 . 2.000 1.826 1.727 1.895 0.073 7 0 "[ . 1]" 2
4 1 3 PHE O 1 14 PHE N 2.900 2.700 3.100 2.736 2.698 2.792 0.002 7 0 "[ . 1]" 2
5 1 5 CYS H 1 12 LYS O 1.900 . 2.000 1.775 1.725 1.811 0.075 4 0 "[ . 1]" 2
6 1 5 CYS N 1 12 LYS O 2.900 2.700 3.100 2.746 2.705 2.786 . 0 0 "[ . 1]" 2
7 1 5 CYS O 1 11 GLY H 1.900 . 2.000 2.280 2.183 2.432 0.432 8 0 "[ . 1]" 2
8 1 5 CYS O 1 11 GLY N 2.900 2.700 3.100 2.983 2.909 3.165 0.065 8 0 "[ . 1]" 2
9 1 7 TRP O 1 10 CYS H 1.900 . 2.000 2.008 1.914 2.152 0.152 1 0 "[ . 1]" 2
10 1 7 TRP O 1 10 CYS N 2.900 2.700 3.100 2.923 2.870 3.034 . 0 0 "[ . 1]" 2
11 1 16 ARG O 1 20 LEU H 1.900 . 2.000 2.135 2.064 2.213 0.213 4 0 "[ . 1]" 2
12 1 16 ARG O 1 20 LEU N 2.900 2.700 3.100 3.070 3.001 3.135 0.035 4 0 "[ . 1]" 2
13 1 17 SER O 1 21 GLN H 1.900 . 2.000 1.936 1.858 2.093 0.093 4 0 "[ . 1]" 2
14 1 17 SER O 1 21 GLN N 2.900 2.700 3.100 2.889 2.804 3.055 . 0 0 "[ . 1]" 2
15 1 18 ASP O 1 22 ARG H 1.900 . 2.000 1.943 1.838 2.046 0.046 7 0 "[ . 1]" 2
16 1 18 ASP O 1 22 ARG N 2.900 2.700 3.100 2.874 2.776 2.982 . 0 0 "[ . 1]" 2
17 1 19 GLU O 1 23 HIS H 1.900 . 2.000 1.871 1.775 1.943 0.025 6 0 "[ . 1]" 2
18 1 19 GLU O 1 23 HIS N 2.900 2.700 3.100 2.831 2.752 2.915 . 0 0 "[ . 1]" 2
19 1 20 LEU O 1 24 LYS H 1.900 . 2.000 1.798 1.736 1.863 0.064 7 0 "[ . 1]" 2
20 1 20 LEU O 1 24 LYS N 2.900 2.700 3.100 2.728 2.674 2.814 0.026 7 0 "[ . 1]" 2
21 1 21 GLN O 1 25 ARG H 1.900 . 2.000 2.399 2.292 2.535 0.535 9 1 "[ . +1]" 2
22 1 21 GLN O 1 25 ARG N 2.900 2.700 3.100 3.172 3.101 3.300 0.200 9 0 "[ . 1]" 2
23 1 22 ARG O 1 25 ARG H 1.900 . 2.000 2.367 2.197 2.478 0.478 8 0 "[ . 1]" 2
24 1 22 ARG O 1 25 ARG N 2.900 2.700 3.100 3.163 3.019 3.268 0.168 8 0 "[ . 1]" 2
25 1 23 HIS O 1 26 THR H 1.900 . 2.000 1.864 1.841 1.898 . 0 0 "[ . 1]" 2
26 1 23 HIS O 1 26 THR N 2.900 2.700 3.100 2.817 2.796 2.847 . 0 0 "[ . 1]" 2
27 1 24 LYS O 1 27 HIS H 1.900 . 2.000 2.128 2.037 2.277 0.277 7 0 "[ . 1]" 2
28 1 24 LYS O 1 27 HIS N 2.900 2.700 3.100 2.930 2.870 3.022 . 0 0 "[ . 1]" 2
29 1 24 LYS O 1 28 THR H 1.900 . 2.000 2.009 1.930 2.113 0.113 9 0 "[ . 1]" 2
30 1 24 LYS O 1 28 THR N 2.900 2.700 3.100 2.977 2.896 3.076 . 0 0 "[ . 1]" 2
stop_
save_
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