NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649374 |
6ucp   |
30674 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ucp
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 426
_Distance_constraint_stats_list.Viol_count 256
_Distance_constraint_stats_list.Viol_total 734.735
_Distance_constraint_stats_list.Viol_max 1.509
_Distance_constraint_stats_list.Viol_rms 0.0962
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0172
_Distance_constraint_stats_list.Viol_average_violations_only 0.2870
_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 5.226 1.244 2 5 "[ + *. *- *]"
1 2 PRO 2.036 0.482 6 0 "[ . 1]"
1 3 PHE 3.466 0.423 4 0 "[ . 1]"
1 4 NLE 11.036 1.244 2 6 "[ + ** *- *]"
1 5 CYS 3.703 1.373 3 3 "[- + .* 1]"
1 6 THR 3.387 1.373 3 2 "[ -+ . 1]"
1 7 TRP 14.914 1.067 3 10 [**+**-****]
1 8 SER 0.000 0.000 . 0 "[ . 1]"
1 9 TYR 0.000 0.000 . 0 "[ . 1]"
1 10 CYS 4.039 0.657 1 3 "[+ * .- 1]"
1 11 GLY 2.097 0.754 6 3 "[* -+ 1]"
1 12 LYS 0.738 0.695 10 1 "[ . +]"
1 13 ARG 0.955 0.334 9 0 "[ . 1]"
1 14 PHE 4.110 0.694 4 2 "[ +. -1]"
1 15 THR 2.576 0.694 4 2 "[ +. -1]"
1 16 ARG 5.040 0.824 2 3 "[ + ** 1]"
1 17 SER 0.338 0.240 4 0 "[ . 1]"
1 18 ASP 2.202 0.363 10 0 "[ . 1]"
1 19 GLU 6.379 0.824 2 3 "[ + ** 1]"
1 20 LEU 4.921 0.866 7 1 "[ . + 1]"
1 21 GLN 1.834 0.262 1 0 "[ . 1]"
1 22 ARG 8.155 0.496 2 0 "[ . 1]"
1 23 HIS 14.081 1.202 8 4 "[ - * + *]"
1 24 LYS 6.860 0.866 7 1 "[ . + 1]"
1 25 ARG 8.486 0.774 8 4 "[ * * +-1]"
1 26 THR 16.751 1.509 8 3 "[ - * + 1]"
1 27 HIS 13.651 1.509 8 10 [*-*****+**]
1 28 THR 1.068 0.622 10 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 19 GLU QB 1 19 GLU QG 1.756 . 2.141 1.893 1.843 1.955 . 0 0 "[ . 1]" 1
2 1 4 NLE HB2 1 4 NLE HG2 2.095 . 2.644 1.979 1.967 1.996 . 0 0 "[ . 1]" 1
3 1 3 PHE H 1 3 PHE HA 2.160 . 2.743 2.213 2.181 2.253 . 0 0 "[ . 1]" 1
4 1 24 LYS QD 1 24 LYS HE3 2.243 . 2.872 2.060 1.980 2.246 . 0 0 "[ . 1]" 1
5 1 19 GLU HA 1 19 GLU QG 2.319 . 2.991 2.260 2.184 2.289 . 0 0 "[ . 1]" 1
6 1 4 NLE HG2 1 11 GLY QA 2.340 . 3.024 2.631 2.268 3.037 0.013 10 0 "[ . 1]" 1
7 1 22 ARG H 1 22 ARG HA 2.388 . 3.101 2.346 2.272 2.425 . 0 0 "[ . 1]" 1
8 1 3 PHE H 1 3 PHE QB 2.491 . 3.267 2.581 2.524 2.626 . 0 0 "[ . 1]" 1
9 1 3 PHE QB 1 20 LEU QB 2.571 . 3.397 2.214 2.104 2.325 . 0 0 "[ . 1]" 1
10 1 2 PRO HB2 1 3 PHE H 2.669 . 3.560 2.443 2.296 2.791 . 0 0 "[ . 1]" 1
11 1 2 PRO HA 1 3 PHE H 2.710 . 3.628 3.392 3.292 3.460 . 0 0 "[ . 1]" 1
12 1 23 HIS HD2 1 24 LYS H 2.804 . 3.787 2.576 2.516 2.641 . 0 0 "[ . 1]" 1
13 1 7 TRP HE3 1 27 HIS QB 2.813 . 3.802 3.039 2.903 3.231 . 0 0 "[ . 1]" 1
14 1 19 GLU H 1 19 GLU QG 2.816 . 3.807 3.839 3.781 3.874 0.067 8 0 "[ . 1]" 1
15 1 18 ASP HA 1 22 ARG H 2.816 . 3.807 3.285 3.166 3.371 . 0 0 "[ . 1]" 1
16 1 4 NLE H 1 4 NLE HG2 2.851 . 3.867 2.585 2.430 2.843 . 0 0 "[ . 1]" 1
17 1 12 LYS QE 1 14 PHE QE 2.854 . 3.872 2.717 2.430 3.199 . 0 0 "[ . 1]" 1
18 1 23 HIS HD2 1 24 LYS HA 2.857 . 3.877 2.815 2.669 2.960 . 0 0 "[ . 1]" 1
19 1 3 PHE H 1 3 PHE QB 2.900 . 3.951 2.403 2.329 2.470 . 0 0 "[ . 1]" 1
20 1 3 PHE QB 1 3 PHE QE 2.910 . 3.969 3.400 3.257 3.560 . 0 0 "[ . 1]" 1
21 1 22 ARG QB 1 24 LYS H 2.917 . 3.981 4.209 4.182 4.243 0.262 9 0 "[ . 1]" 1
22 1 19 GLU QG 1 20 LEU H 2.921 . 3.987 3.563 3.320 3.758 . 0 0 "[ . 1]" 1
23 1 2 PRO HB3 1 2 PRO HD2 2.971 . 4.074 3.168 2.842 3.358 . 0 0 "[ . 1]" 1
24 1 2 PRO HA 1 2 PRO HG2 2.979 . 4.088 3.304 2.774 3.758 . 0 0 "[ . 1]" 1
25 1 29 GLY H 1 29 GLY HA2 2.996 . 4.118 2.529 2.038 2.759 . 0 0 "[ . 1]" 1
26 1 19 GLU HA 1 22 ARG H 2.996 . 4.118 3.175 3.119 3.271 . 0 0 "[ . 1]" 1
27 1 12 LYS QE 1 14 PHE HZ 3.009 . 4.141 2.919 2.495 3.172 . 0 0 "[ . 1]" 1
28 1 1 ARG QG 1 2 PRO HD3 3.014 . 4.149 3.647 3.479 3.762 . 0 0 "[ . 1]" 1
29 1 8 SER QB 1 10 CYS H 3.062 . 4.234 3.861 3.060 4.088 . 0 0 "[ . 1]" 1
30 1 19 GLU HA 1 23 HIS H 3.070 . 4.248 3.721 3.583 3.871 . 0 0 "[ . 1]" 1
31 1 23 HIS HA 1 23 HIS HD2 3.090 . 4.283 3.688 3.596 3.744 . 0 0 "[ . 1]" 1
32 1 21 GLN HA 1 23 HIS HD2 3.103 . 4.307 4.353 4.197 4.569 0.262 1 0 "[ . 1]" 1
33 1 14 PHE HB2 1 19 GLU QG 3.104 . 4.308 4.071 3.718 4.420 0.112 7 0 "[ . 1]" 1
34 1 2 PRO HA 1 3 PHE QD 3.106 . 4.312 4.334 4.188 4.513 0.201 2 0 "[ . 1]" 1
35 1 3 PHE QE 1 17 SER HB2 3.122 . 4.340 3.331 2.356 3.688 . 0 0 "[ . 1]" 1
36 1 3 PHE QB 1 14 PHE QD 3.141 . 4.374 3.247 3.030 3.359 . 0 0 "[ . 1]" 1
37 1 22 ARG H 1 25 ARG HG3 3.147 . 4.385 4.247 4.081 4.824 0.439 9 0 "[ . 1]" 1
38 1 30 GLU HA 1 31 LYS H 3.150 . 4.391 2.578 2.101 2.811 . 0 0 "[ . 1]" 1
39 1 22 ARG H 1 23 HIS HB2 3.169 . 4.425 4.840 4.675 4.921 0.496 2 0 "[ . 1]" 1
40 1 22 ARG H 1 23 HIS HB3 3.217 . 4.510 4.445 4.314 4.568 0.058 1 0 "[ . 1]" 1
41 1 29 GLY H 1 29 GLY HA3 3.217 . 4.511 2.342 1.996 2.696 . 0 0 "[ . 1]" 1
42 1 23 HIS H 1 24 LYS QD 3.229 . 4.532 4.722 4.568 4.823 0.291 5 0 "[ . 1]" 1
43 1 12 LYS QE 1 23 HIS HE1 3.233 . 4.539 3.970 3.685 4.284 . 0 0 "[ . 1]" 1
44 1 23 HIS HE1 1 26 THR MG 3.239 . 4.550 3.680 3.058 4.955 0.405 8 0 "[ . 1]" 1
45 1 8 SER QB 1 9 TYR QE 3.243 . 4.558 3.615 3.198 4.342 . 0 0 "[ . 1]" 1
46 1 2 PRO HA 1 2 PRO HD2 3.261 . 4.590 3.630 3.213 3.848 . 0 0 "[ . 1]" 1
47 1 23 HIS HD2 1 26 THR MG 3.304 . 4.668 4.210 3.579 5.442 0.774 8 3 "[ - * + 1]" 1
48 1 22 ARG H 1 24 LYS HB2 3.306 . 4.672 4.482 4.416 4.593 . 0 0 "[ . 1]" 1
49 1 20 LEU QD 1 21 GLN H 3.355 . 4.762 3.722 3.655 3.778 . 0 0 "[ . 1]" 1
50 1 23 HIS H 1 23 HIS HD2 3.385 . 4.817 3.848 3.790 3.900 . 0 0 "[ . 1]" 1
51 1 22 ARG H 1 24 LYS H 3.413 . 4.869 3.697 3.615 3.790 . 0 0 "[ . 1]" 1
52 1 23 HIS HA 1 23 HIS HE1 3.513 . 5.055 4.514 4.360 4.587 . 0 0 "[ . 1]" 1
53 1 19 GLU QG 1 23 HIS H 3.608 . 5.235 4.009 3.925 4.125 . 0 0 "[ . 1]" 1
54 1 7 TRP HE3 1 28 THR MG 3.844 . 5.691 4.510 3.657 5.922 0.231 10 0 "[ . 1]" 1
55 1 4 NLE HD2 1 4 NLE HG2 1.462 . 1.729 2.071 2.014 2.096 0.367 1 0 "[ . 1]" 1
56 1 16 ARG QB 1 16 ARG QG 1.861 . 2.294 2.082 2.077 2.085 . 0 0 "[ . 1]" 1
57 1 20 LEU MD1 1 20 LEU HG 2.003 . 2.504 2.123 2.120 2.125 . 0 0 "[ . 1]" 1
58 1 19 GLU QB 1 19 GLU QG 2.104 . 2.658 2.004 1.985 2.078 . 0 0 "[ . 1]" 1
59 1 20 LEU QB 1 20 LEU MD2 2.130 . 2.697 2.093 2.089 2.097 . 0 0 "[ . 1]" 1
60 1 12 LYS HA 1 13 ARG H 2.153 . 2.732 2.186 2.153 2.229 . 0 0 "[ . 1]" 1
61 1 21 GLN QB 1 21 GLN QG 2.164 . 2.749 2.029 1.987 2.085 . 0 0 "[ . 1]" 1
62 1 6 THR HB 1 6 THR MG 2.172 . 2.762 2.135 2.130 2.138 . 0 0 "[ . 1]" 1
63 1 26 THR HB 1 26 THR MG 2.173 . 2.763 2.135 2.133 2.137 . 0 0 "[ . 1]" 1
64 1 22 ARG HA 1 22 ARG QB 2.184 . 2.780 2.360 2.315 2.419 . 0 0 "[ . 1]" 1
65 1 25 ARG H 1 25 ARG QB 2.196 . 2.799 2.390 2.330 2.420 . 0 0 "[ . 1]" 1
66 1 21 GLN HA 1 21 GLN QB 2.216 . 2.830 2.394 2.351 2.421 . 0 0 "[ . 1]" 1
67 1 3 PHE QB 1 3 PHE QD 2.219 . 2.834 2.123 2.121 2.125 . 0 0 "[ . 1]" 1
68 1 19 GLU HA 1 19 GLU QB 2.232 . 2.855 2.403 2.336 2.464 . 0 0 "[ . 1]" 1
69 1 24 LYS HA 1 24 LYS HB2 2.235 . 2.860 3.015 3.011 3.020 0.160 3 0 "[ . 1]" 1
70 1 4 NLE HD2 1 4 NLE HE1 2.252 . 2.886 2.279 2.176 2.350 . 0 0 "[ . 1]" 1
71 1 13 ARG HA 1 14 PHE H 2.255 . 2.891 2.268 2.235 2.307 . 0 0 "[ . 1]" 1
72 1 8 SER HA 1 8 SER QB 2.264 . 2.905 2.359 2.306 2.403 . 0 0 "[ . 1]" 1
73 1 24 LYS HA 1 27 HIS HD2 2.271 . 2.915 2.335 2.120 2.599 . 0 0 "[ . 1]" 1
74 1 4 NLE HA 1 5 CYS H 2.285 . 2.938 2.160 2.114 2.195 . 0 0 "[ . 1]" 1
75 1 20 LEU HA 1 23 HIS HB3 2.287 . 2.941 2.383 2.276 2.524 . 0 0 "[ . 1]" 1
76 1 20 LEU QB 1 20 LEU MD1 2.301 . 2.963 2.312 2.270 2.332 . 0 0 "[ . 1]" 1
77 1 7 TRP H 1 7 TRP HB2 2.305 . 2.969 2.414 2.305 2.500 . 0 0 "[ . 1]" 1
78 1 15 THR HB 1 15 THR MG 2.309 . 2.975 2.135 2.130 2.138 . 0 0 "[ . 1]" 1
79 1 22 ARG H 1 22 ARG QB 2.318 . 2.990 2.281 2.195 2.489 . 0 0 "[ . 1]" 1
80 1 14 PHE HB2 1 14 PHE QD 2.323 . 2.997 2.323 2.291 2.350 . 0 0 "[ . 1]" 1
81 1 5 CYS QB 1 23 HIS HD2 2.330 . 3.009 2.564 2.124 2.928 . 0 0 "[ . 1]" 1
82 1 20 LEU HA 1 20 LEU MD1 2.331 . 3.010 2.158 2.114 2.184 . 0 0 "[ . 1]" 1
83 1 14 PHE HB3 1 14 PHE QD 2.331 . 3.010 2.425 2.385 2.474 . 0 0 "[ . 1]" 1
84 1 18 ASP HA 1 21 GLN QB 2.334 . 3.015 2.478 2.359 2.764 . 0 0 "[ . 1]" 1
85 1 12 LYS HA 1 12 LYS QB 2.336 . 3.018 2.395 2.363 2.430 . 0 0 "[ . 1]" 1
86 1 18 ASP HA 1 18 ASP HB3 2.339 . 3.023 2.670 2.462 3.027 0.004 7 0 "[ . 1]" 1
87 1 20 LEU H 1 20 LEU QB 2.339 . 3.023 2.217 2.198 2.244 . 0 0 "[ . 1]" 1
88 1 19 GLU H 1 19 GLU QB 2.341 . 3.026 2.232 2.183 2.264 . 0 0 "[ . 1]" 1
89 1 20 LEU HA 1 20 LEU QB 2.358 . 3.053 2.292 2.282 2.299 . 0 0 "[ . 1]" 1
90 1 22 ARG QB 1 22 ARG HD2 2.360 . 3.056 2.553 2.292 3.456 0.400 6 0 "[ . 1]" 1
91 1 16 ARG QG 1 19 GLU QB 2.360 . 3.056 2.396 1.729 3.746 0.690 6 3 "[ - *+ 1]" 1
92 1 10 CYS HB3 1 11 GLY H 2.363 . 3.061 1.944 1.860 2.013 . 0 0 "[ . 1]" 1
93 1 16 ARG HD2 1 16 ARG QG 2.365 . 3.064 2.264 2.173 2.378 . 0 0 "[ . 1]" 1
94 1 28 THR HB 1 28 THR MG 2.370 . 3.072 2.136 2.131 2.138 . 0 0 "[ . 1]" 1
95 1 24 LYS H 1 24 LYS HB2 2.370 . 3.072 2.469 2.410 2.525 . 0 0 "[ . 1]" 1
96 1 6 THR HA 1 6 THR MG 2.372 . 3.075 2.270 2.231 2.315 . 0 0 "[ . 1]" 1
97 1 22 ARG QB 1 22 ARG HD3 2.382 . 3.091 2.590 2.270 3.292 0.201 8 0 "[ . 1]" 1
98 1 12 LYS HA 1 12 LYS QG 2.391 . 3.106 2.354 2.286 2.447 . 0 0 "[ . 1]" 1
99 1 19 GLU HA 1 22 ARG QB 2.393 . 3.109 2.710 2.329 2.940 . 0 0 "[ . 1]" 1
100 1 21 GLN H 1 21 GLN QB 2.394 . 3.110 2.352 2.233 2.470 . 0 0 "[ . 1]" 1
101 1 22 ARG HD2 1 22 ARG QG 2.412 . 3.140 2.313 2.177 2.354 . 0 0 "[ . 1]" 1
102 1 9 TYR HB2 1 9 TYR QD 2.412 . 3.140 2.356 2.276 2.573 . 0 0 "[ . 1]" 1
103 1 25 ARG HA 1 25 ARG QB 2.413 . 3.141 2.386 2.367 2.403 . 0 0 "[ . 1]" 1
104 1 5 CYS H 1 5 CYS QB 2.413 . 3.141 2.268 2.118 2.494 . 0 0 "[ . 1]" 1
105 1 2 PRO HD2 1 2 PRO HG2 2.413 . 3.141 2.324 2.299 2.334 . 0 0 "[ . 1]" 1
106 1 12 LYS H 1 12 LYS QB 2.417 . 3.147 2.303 2.259 2.334 . 0 0 "[ . 1]" 1
107 1 23 HIS H 1 23 HIS HB3 2.419 . 3.151 2.367 2.295 2.440 . 0 0 "[ . 1]" 1
108 1 14 PHE QE 1 23 HIS HD2 2.420 . 3.152 3.236 3.015 3.458 0.306 9 0 "[ . 1]" 1
109 1 1 ARG HA 1 2 PRO HD3 2.422 . 3.155 2.113 1.856 2.413 . 0 0 "[ . 1]" 1
110 1 5 CYS HA 1 5 CYS QB 2.424 . 3.159 2.281 2.173 2.345 . 0 0 "[ . 1]" 1
111 1 3 PHE QB 1 20 LEU MD2 2.424 . 3.159 1.941 1.827 2.060 0.010 6 0 "[ . 1]" 1
112 1 30 GLU HB2 1 30 GLU QG 2.431 . 3.170 2.255 2.161 2.333 . 0 0 "[ . 1]" 1
113 1 1 ARG QB 1 1 ARG QD 2.435 . 3.176 2.243 2.124 2.329 . 0 0 "[ . 1]" 1
114 1 25 ARG QD 1 25 ARG HG3 2.436 . 3.178 2.261 2.170 2.384 . 0 0 "[ . 1]" 1
115 1 25 ARG QD 1 25 ARG HG2 2.437 . 3.179 2.330 2.171 2.370 . 0 0 "[ . 1]" 1
116 1 27 HIS H 1 27 HIS QB 2.442 . 3.188 2.414 2.339 2.464 . 0 0 "[ . 1]" 1
117 1 10 CYS H 1 10 CYS HB3 2.445 . 3.193 2.654 2.492 2.814 . 0 0 "[ . 1]" 1
118 1 25 ARG HA 1 25 ARG HG3 2.445 . 3.193 3.092 2.935 3.729 0.536 9 1 "[ . +1]" 1
119 1 14 PHE HA 1 14 PHE HB3 2.447 . 3.195 2.462 2.443 2.481 . 0 0 "[ . 1]" 1
120 1 9 TYR HB3 1 9 TYR QD 2.449 . 3.198 2.479 2.286 2.656 . 0 0 "[ . 1]" 1
121 1 5 CYS HA 1 20 LEU MD1 2.449 . 3.198 2.167 1.953 2.380 . 0 0 "[ . 1]" 1
122 1 14 PHE QD 1 20 LEU MD1 2.449 . 3.198 2.120 1.996 2.252 . 0 0 "[ . 1]" 1
123 1 3 PHE QB 1 14 PHE HB2 2.451 . 3.202 2.109 1.981 2.275 . 0 0 "[ . 1]" 1
124 1 18 ASP HA 1 18 ASP HB2 2.454 . 3.207 2.716 2.353 3.028 . 0 0 "[ . 1]" 1
125 1 16 ARG HD3 1 16 ARG QG 2.454 . 3.207 2.275 2.167 2.364 . 0 0 "[ . 1]" 1
126 1 9 TYR HA 1 9 TYR HB3 2.467 . 3.228 2.547 2.447 3.014 . 0 0 "[ . 1]" 1
127 1 2 PRO HA 1 2 PRO HB3 2.472 . 3.236 2.281 2.263 2.290 . 0 0 "[ . 1]" 1
128 1 7 TRP H 1 7 TRP HB3 2.475 . 3.241 2.720 2.681 2.771 . 0 0 "[ . 1]" 1
129 1 14 PHE QD 1 20 LEU QB 2.477 . 3.244 2.619 2.524 2.778 . 0 0 "[ . 1]" 1
130 1 3 PHE QB 1 20 LEU QB 2.478 . 3.246 2.521 2.284 2.637 . 0 0 "[ . 1]" 1
131 1 17 SER HA 1 17 SER HB2 2.484 . 3.255 2.542 2.469 2.586 . 0 0 "[ . 1]" 1
132 1 21 GLN QB 1 22 ARG H 2.496 . 3.275 2.431 2.298 2.569 . 0 0 "[ . 1]" 1
133 1 26 THR H 1 26 THR MG 2.500 . 3.281 2.867 2.361 3.777 0.496 3 0 "[ . 1]" 1
134 1 22 ARG HA 1 25 ARG QB 2.502 . 3.285 3.103 2.827 3.335 0.050 2 0 "[ . 1]" 1
135 1 23 HIS HA 1 23 HIS HB2 2.505 . 3.289 2.390 2.362 2.425 . 0 0 "[ . 1]" 1
136 1 28 THR HA 1 28 THR MG 2.512 . 3.301 2.374 2.217 3.212 . 0 0 "[ . 1]" 1
137 1 7 TRP HA 1 7 TRP HB2 2.516 . 3.307 2.581 2.547 2.606 . 0 0 "[ . 1]" 1
138 1 22 ARG HD3 1 22 ARG QG 2.519 . 3.312 2.318 2.171 2.378 . 0 0 "[ . 1]" 1
139 1 10 CYS HB2 1 27 HIS HE1 2.520 . 3.314 2.470 2.206 2.707 . 0 0 "[ . 1]" 1
140 1 1 ARG HA 1 1 ARG QB 2.520 . 3.314 2.297 2.176 2.413 . 0 0 "[ . 1]" 1
141 1 5 CYS QB 1 20 LEU MD1 2.521 . 3.316 2.426 2.167 2.706 . 0 0 "[ . 1]" 1
142 1 7 TRP HB3 1 10 CYS HB3 2.522 . 3.317 2.189 2.101 2.279 . 0 0 "[ . 1]" 1
143 1 21 GLN HA 1 24 LYS HB2 2.525 . 3.322 2.700 2.427 2.903 . 0 0 "[ . 1]" 1
144 1 27 HIS QB 1 27 HIS HD2 2.526 . 3.324 2.598 2.575 2.624 . 0 0 "[ . 1]" 1
145 1 3 PHE HA 1 3 PHE QB 2.532 . 3.333 2.366 2.340 2.395 . 0 0 "[ . 1]" 1
146 1 10 CYS H 1 10 CYS HB2 2.538 . 3.343 2.932 2.674 3.213 . 0 0 "[ . 1]" 1
147 1 11 GLY H 1 11 GLY QA 2.540 . 3.346 2.188 2.183 2.194 . 0 0 "[ . 1]" 1
148 1 16 ARG HA 1 16 ARG QB 2.540 . 3.346 2.240 2.172 2.398 . 0 0 "[ . 1]" 1
149 1 14 PHE QD 1 19 GLU QB 2.541 . 3.348 3.057 2.598 3.828 0.480 2 0 "[ . 1]" 1
150 1 23 HIS HB3 1 23 HIS HD2 2.548 . 3.360 2.783 2.758 2.809 . 0 0 "[ . 1]" 1
151 1 17 SER HA 1 17 SER HB3 2.551 . 3.364 2.498 2.340 3.022 . 0 0 "[ . 1]" 1
152 1 7 TRP HB2 1 7 TRP HE3 2.554 . 3.369 2.483 2.381 2.531 . 0 0 "[ . 1]" 1
153 1 16 ARG H 1 16 ARG QG 2.554 . 3.369 2.510 2.221 3.072 . 0 0 "[ . 1]" 1
154 1 27 HIS HA 1 27 HIS QB 2.561 . 3.381 2.394 2.373 2.430 . 0 0 "[ . 1]" 1
155 1 20 LEU H 1 20 LEU HA 2.561 . 3.381 2.802 2.788 2.824 . 0 0 "[ . 1]" 1
156 1 26 THR H 1 27 HIS H 2.571 . 3.397 2.381 2.264 2.533 . 0 0 "[ . 1]" 1
157 1 5 CYS QB 1 14 PHE QE 2.577 . 3.407 2.238 2.025 2.663 . 0 0 "[ . 1]" 1
158 1 3 PHE HA 1 3 PHE QD 2.579 . 3.410 2.795 2.712 2.865 . 0 0 "[ . 1]" 1
159 1 1 ARG HA 1 2 PRO HD2 2.580 . 3.412 2.504 2.119 2.750 . 0 0 "[ . 1]" 1
160 1 10 CYS HA 1 10 CYS HB3 2.583 . 3.417 3.020 3.015 3.024 . 0 0 "[ . 1]" 1
161 1 14 PHE QD 1 19 GLU QG 2.585 . 3.420 2.179 2.037 2.298 . 0 0 "[ . 1]" 1
162 1 19 GLU QB 1 20 LEU H 2.588 . 3.425 2.429 2.346 2.563 . 0 0 "[ . 1]" 1
163 1 2 PRO HD3 1 2 PRO HG3 2.588 . 3.425 2.317 2.303 2.325 . 0 0 "[ . 1]" 1
164 1 12 LYS QG 1 14 PHE QE 2.593 . 3.433 3.154 3.091 3.214 . 0 0 "[ . 1]" 1
165 1 14 PHE HA 1 14 PHE QD 2.593 . 3.433 2.775 2.639 2.851 . 0 0 "[ . 1]" 1
166 1 25 ARG H 1 25 ARG HG3 2.594 . 3.435 2.437 2.219 3.649 0.214 9 0 "[ . 1]" 1
167 1 12 LYS QB 1 14 PHE QE 2.596 . 3.438 2.760 2.626 2.908 . 0 0 "[ . 1]" 1
168 1 14 PHE HB3 1 19 GLU QB 2.597 . 3.440 2.627 2.408 2.817 . 0 0 "[ . 1]" 1
169 1 22 ARG HA 1 22 ARG QG 2.599 . 3.443 2.583 2.375 2.923 . 0 0 "[ . 1]" 1
170 1 31 LYS HA 1 31 LYS HB2 2.609 . 3.460 2.913 2.452 3.028 . 0 0 "[ . 1]" 1
171 1 20 LEU MD1 1 23 HIS HD2 2.612 . 3.465 2.942 2.773 3.179 . 0 0 "[ . 1]" 1
172 1 7 TRP HB3 1 10 CYS HB2 2.614 . 3.468 2.895 2.650 3.375 . 0 0 "[ . 1]" 1
173 1 9 TYR HA 1 9 TYR HB2 2.617 . 3.473 2.952 2.376 3.023 . 0 0 "[ . 1]" 1
174 1 23 HIS HA 1 26 THR MG 2.619 . 3.476 3.740 3.331 4.678 1.202 8 3 "[ - * + 1]" 1
175 1 20 LEU MD2 1 24 LYS QD 2.619 . 3.476 3.013 2.453 4.342 0.866 7 1 "[ . + 1]" 1
176 1 20 LEU QB 1 20 LEU HG 2.629 . 3.493 2.372 2.359 2.398 . 0 0 "[ . 1]" 1
177 1 7 TRP HA 1 7 TRP HB3 2.629 . 3.493 3.009 3.007 3.012 . 0 0 "[ . 1]" 1
178 1 9 TYR HA 1 9 TYR QD 2.631 . 3.496 2.659 2.320 3.038 . 0 0 "[ . 1]" 1
179 1 13 ARG H 1 13 ARG QB 2.636 . 3.505 2.632 2.381 2.814 . 0 0 "[ . 1]" 1
180 1 15 THR HA 1 15 THR MG 2.638 . 3.508 2.573 2.267 3.213 . 0 0 "[ . 1]" 1
181 1 20 LEU MD1 1 23 HIS HB3 2.638 . 3.508 2.890 2.791 3.044 . 0 0 "[ . 1]" 1
182 1 24 LYS HB2 1 25 ARG H 2.640 . 3.511 2.876 2.692 2.994 . 0 0 "[ . 1]" 1
183 1 14 PHE H 1 14 PHE QD 2.643 . 3.516 3.164 3.005 3.318 . 0 0 "[ . 1]" 1
184 1 23 HIS H 1 23 HIS HB2 2.645 . 3.519 2.667 2.589 2.742 . 0 0 "[ . 1]" 1
185 1 25 ARG HA 1 25 ARG HG2 2.649 . 3.526 2.545 2.458 2.962 . 0 0 "[ . 1]" 1
186 1 14 PHE QE 1 20 LEU MD1 2.649 . 3.526 2.459 2.364 2.599 . 0 0 "[ . 1]" 1
187 1 20 LEU QB 1 21 GLN H 2.658 . 3.541 2.546 2.484 2.603 . 0 0 "[ . 1]" 1
188 1 4 NLE HA 1 4 NLE HG2 2.662 . 3.548 2.429 2.293 2.520 . 0 0 "[ . 1]" 1
189 1 25 ARG H 1 25 ARG HA 2.664 . 3.551 2.829 2.807 2.844 . 0 0 "[ . 1]" 1
190 1 23 HIS HB3 1 24 LYS H 2.664 . 3.551 2.636 2.600 2.698 . 0 0 "[ . 1]" 1
191 1 25 ARG H 1 26 THR H 2.665 . 3.553 2.632 2.551 2.698 . 0 0 "[ . 1]" 1
192 1 8 SER HA 1 9 TYR H 2.665 . 3.553 2.169 2.123 2.231 . 0 0 "[ . 1]" 1
193 1 12 LYS H 1 12 LYS HA 2.671 . 3.563 2.892 2.840 2.908 . 0 0 "[ . 1]" 1
194 1 24 LYS H 1 24 LYS HA 2.671 . 3.563 2.791 2.767 2.811 . 0 0 "[ . 1]" 1
195 1 21 GLN HA 1 21 GLN QG 2.673 . 3.566 2.717 2.387 3.024 . 0 0 "[ . 1]" 1
196 1 26 THR MG 1 27 HIS QB 2.677 . 3.573 4.099 3.645 5.082 1.509 8 3 "[ * - + 1]" 1
197 1 14 PHE H 1 14 PHE HB2 2.685 . 3.586 2.794 2.760 2.827 . 0 0 "[ . 1]" 1
198 1 24 LYS H 1 24 LYS QG 2.685 . 3.586 2.286 2.216 2.343 . 0 0 "[ . 1]" 1
199 1 12 LYS HD3 1 23 HIS HE1 2.687 . 3.590 2.710 2.348 4.285 0.695 10 1 "[ . +]" 1
200 1 26 THR H 1 26 THR HA 2.691 . 3.596 2.885 2.849 2.909 . 0 0 "[ . 1]" 1
201 1 21 GLN H 1 21 GLN HA 2.693 . 3.600 2.802 2.778 2.816 . 0 0 "[ . 1]" 1
202 1 30 GLU HA 1 30 GLU HB3 2.693 . 3.600 2.631 2.387 3.028 . 0 0 "[ . 1]" 1
203 1 7 TRP HB3 1 7 TRP HD1 2.697 . 3.606 2.735 2.687 2.873 . 0 0 "[ . 1]" 1
204 1 10 CYS H 1 10 CYS HA 2.699 . 3.610 2.925 2.895 2.940 . 0 0 "[ . 1]" 1
205 1 21 GLN HA 1 24 LYS QG 2.708 . 3.625 3.065 2.685 3.299 . 0 0 "[ . 1]" 1
206 1 25 ARG H 1 25 ARG HG2 2.710 . 3.628 3.376 2.318 3.642 0.014 7 0 "[ . 1]" 1
207 1 14 PHE QD 1 20 LEU HA 2.721 . 3.646 3.168 2.994 3.322 . 0 0 "[ . 1]" 1
208 1 14 PHE HZ 1 23 HIS HB2 2.721 . 3.646 2.695 2.578 2.968 . 0 0 "[ . 1]" 1
209 1 7 TRP H 1 7 TRP HA 2.725 . 3.654 2.862 2.820 2.902 . 0 0 "[ . 1]" 1
210 1 27 HIS H 1 27 HIS HA 2.725 . 3.654 2.897 2.843 2.921 . 0 0 "[ . 1]" 1
211 1 14 PHE HB2 1 20 LEU QB 2.732 . 3.665 2.510 2.439 2.656 . 0 0 "[ . 1]" 1
212 1 20 LEU MD1 1 24 LYS QG 2.734 . 3.669 2.387 2.281 2.674 . 0 0 "[ . 1]" 1
213 1 30 GLU HA 1 30 GLU HB2 2.739 . 3.677 2.813 2.462 3.029 . 0 0 "[ . 1]" 1
214 1 24 LYS HA 1 24 LYS QG 2.739 . 3.677 2.389 2.348 2.429 . 0 0 "[ . 1]" 1
215 1 16 ARG H 1 16 ARG HA 2.741 . 3.680 2.934 2.919 2.947 . 0 0 "[ . 1]" 1
216 1 14 PHE HB3 1 16 ARG H 2.748 . 3.692 2.491 2.332 2.652 . 0 0 "[ . 1]" 1
217 1 7 TRP HD1 1 10 CYS HB2 2.751 . 3.697 3.195 2.741 3.805 0.108 3 0 "[ . 1]" 1
218 1 3 PHE QE 1 16 ARG HA 2.751 . 3.697 2.596 2.354 3.039 . 0 0 "[ . 1]" 1
219 1 4 NLE H 1 4 NLE HB3 2.753 . 3.701 3.270 3.132 3.383 . 0 0 "[ . 1]" 1
220 1 12 LYS QG 1 14 PHE HZ 2.753 . 3.701 2.933 2.823 3.116 . 0 0 "[ . 1]" 1
221 1 9 TYR H 1 9 TYR HA 2.753 . 3.701 2.259 2.251 2.267 . 0 0 "[ . 1]" 1
222 1 14 PHE HB3 1 19 GLU QG 2.758 . 3.709 3.287 2.636 3.617 . 0 0 "[ . 1]" 1
223 1 20 LEU H 1 21 GLN H 2.761 . 3.714 2.742 2.692 2.799 . 0 0 "[ . 1]" 1
224 1 13 ARG H 1 13 ARG QG 2.770 . 3.729 2.381 1.955 3.394 . 0 0 "[ . 1]" 1
225 1 12 LYS QB 1 14 PHE HZ 2.770 . 3.729 2.989 2.783 3.324 . 0 0 "[ . 1]" 1
226 1 12 LYS HD2 1 23 HIS HE1 2.773 . 3.734 2.937 2.607 3.386 . 0 0 "[ . 1]" 1
227 1 3 PHE QD 1 16 ARG HA 2.775 . 3.738 3.245 2.911 3.768 0.030 6 0 "[ . 1]" 1
228 1 27 HIS HA 1 28 THR H 2.778 . 3.743 3.527 3.503 3.559 . 0 0 "[ . 1]" 1
229 1 27 HIS H 1 27 HIS HD2 2.786 . 3.756 3.339 3.090 3.699 . 0 0 "[ . 1]" 1
230 1 12 LYS QG 1 13 ARG H 2.796 . 3.773 2.650 2.426 2.909 . 0 0 "[ . 1]" 1
231 1 23 HIS HA 1 23 HIS HB3 2.796 . 3.773 3.019 3.014 3.026 . 0 0 "[ . 1]" 1
232 1 16 ARG QG 1 19 GLU H 2.807 . 3.792 2.968 1.828 4.616 0.824 2 3 "[ + -* 1]" 1
233 1 20 LEU HA 1 20 LEU HG 2.810 . 3.797 3.254 3.172 3.294 . 0 0 "[ . 1]" 1
234 1 21 GLN H 1 21 GLN QG 2.813 . 3.802 2.835 2.198 4.051 0.249 10 0 "[ . 1]" 1
235 1 3 PHE QD 1 20 LEU MD2 2.818 . 3.811 2.692 2.318 2.967 . 0 0 "[ . 1]" 1
236 1 19 GLU H 1 19 GLU HA 2.827 . 3.826 2.833 2.800 2.857 . 0 0 "[ . 1]" 1
237 1 5 CYS H 1 5 CYS HA 2.827 . 3.826 2.860 2.810 2.884 . 0 0 "[ . 1]" 1
238 1 16 ARG H 1 19 GLU QB 2.830 . 3.831 3.130 2.521 3.401 . 0 0 "[ . 1]" 1
239 1 4 NLE H 1 4 NLE HA 2.836 . 3.841 2.896 2.867 2.928 . 0 0 "[ . 1]" 1
240 1 22 ARG QB 1 23 HIS H 2.836 . 3.841 2.468 2.356 2.582 . 0 0 "[ . 1]" 1
241 1 7 TRP HB3 1 7 TRP HE3 2.839 . 3.846 4.036 3.886 4.083 0.237 2 0 "[ . 1]" 1
242 1 13 ARG QG 1 14 PHE H 2.839 . 3.846 3.788 3.461 4.171 0.325 5 0 "[ . 1]" 1
243 1 23 HIS H 1 24 LYS H 2.842 . 3.851 2.724 2.650 2.797 . 0 0 "[ . 1]" 1
244 1 23 HIS H 1 23 HIS HA 2.842 . 3.851 2.808 2.792 2.825 . 0 0 "[ . 1]" 1
245 1 10 CYS H 1 11 GLY H 2.842 . 3.851 2.637 2.391 2.814 . 0 0 "[ . 1]" 1
246 1 13 ARG HA 1 14 PHE QD 2.845 . 3.857 3.569 3.347 3.722 . 0 0 "[ . 1]" 1
247 1 7 TRP HA 1 7 TRP HE3 2.845 . 3.857 3.481 3.246 3.947 0.090 3 0 "[ . 1]" 1
248 1 21 GLN H 1 22 ARG H 2.848 . 3.862 2.761 2.699 2.818 . 0 0 "[ . 1]" 1
249 1 31 LYS HA 1 31 LYS HB3 2.848 . 3.862 2.579 2.433 3.026 . 0 0 "[ . 1]" 1
250 1 20 LEU HG 1 21 GLN HA 2.851 . 3.867 3.360 3.260 3.450 . 0 0 "[ . 1]" 1
251 1 3 PHE QB 1 3 PHE QE 2.854 . 3.872 3.922 3.915 3.926 0.054 3 0 "[ . 1]" 1
252 1 30 GLU HA 1 30 GLU QG 2.870 . 3.899 2.791 2.400 3.330 . 0 0 "[ . 1]" 1
253 1 4 NLE HE1 1 6 THR MG 2.873 . 3.905 3.870 2.879 4.514 0.609 2 1 "[ + . 1]" 1
254 1 27 HIS H 1 28 THR H 2.873 . 3.905 2.400 2.256 2.597 . 0 0 "[ . 1]" 1
255 1 4 NLE HE1 1 4 NLE HG2 2.883 . 3.922 2.805 2.380 3.300 . 0 0 "[ . 1]" 1
256 1 2 PRO HB2 1 2 PRO HG3 2.886 . 3.927 2.954 2.668 2.997 . 0 0 "[ . 1]" 1
257 1 2 PRO HD2 1 15 THR HA 2.886 . 3.927 2.594 1.877 3.408 . 0 0 "[ . 1]" 1
258 1 10 CYS HB3 1 27 HIS HE1 2.900 . 3.951 3.550 2.987 3.805 . 0 0 "[ . 1]" 1
259 1 5 CYS QB 1 12 LYS H 2.903 . 3.956 2.409 1.889 3.715 0.043 2 0 "[ . 1]" 1
260 1 7 TRP HB2 1 27 HIS HD2 2.903 . 3.956 3.601 3.283 3.965 0.009 7 0 "[ . 1]" 1
261 1 1 ARG QB 1 4 NLE HG2 2.907 . 3.963 4.342 3.640 5.207 1.244 2 5 "[ + *. *- *]" 1
262 1 12 LYS HD3 1 14 PHE HZ 2.910 . 3.969 2.292 2.177 2.776 . 0 0 "[ . 1]" 1
263 1 16 ARG HD2 1 19 GLU QB 2.921 . 3.987 3.401 2.372 4.606 0.619 6 1 "[ .+ 1]" 1
264 1 3 PHE H 1 3 PHE QD 2.928 . 4.000 3.054 2.886 3.169 . 0 0 "[ . 1]" 1
265 1 4 NLE HB2 1 5 CYS H 2.932 . 4.006 4.027 3.838 4.206 0.200 9 0 "[ . 1]" 1
266 1 2 PRO HD3 1 2 PRO HG2 2.932 . 4.006 2.705 2.667 2.980 . 0 0 "[ . 1]" 1
267 1 11 GLY H 1 12 LYS H 2.936 . 4.013 2.951 2.799 3.097 . 0 0 "[ . 1]" 1
268 1 24 LYS HE2 1 24 LYS QG 2.936 . 4.013 2.963 2.407 3.500 . 0 0 "[ . 1]" 1
269 1 1 ARG QB 1 2 PRO HD2 2.943 . 4.026 3.786 2.962 4.401 0.375 10 0 "[ . 1]" 1
270 1 4 NLE HG2 1 5 CYS H 2.947 . 4.033 2.676 2.410 3.122 . 0 0 "[ . 1]" 1
271 1 5 CYS H 1 14 PHE QD 2.951 . 4.039 3.357 3.113 3.741 . 0 0 "[ . 1]" 1
272 1 14 PHE QE 1 23 HIS HB2 2.955 . 4.046 3.172 3.032 3.296 . 0 0 "[ . 1]" 1
273 1 2 PRO HD3 1 15 THR HA 2.955 . 4.046 3.865 3.026 4.528 0.482 6 0 "[ . 1]" 1
274 1 12 LYS H 1 12 LYS QG 2.959 . 4.053 4.001 3.973 4.019 . 0 0 "[ . 1]" 1
275 1 2 PRO HA 1 2 PRO HG3 2.959 . 4.053 3.218 3.034 4.001 . 0 0 "[ . 1]" 1
276 1 3 PHE QB 1 14 PHE QD 2.963 . 4.060 3.335 3.094 3.477 . 0 0 "[ . 1]" 1
277 1 26 THR MG 1 27 HIS H 2.963 . 4.060 2.919 2.439 3.827 . 0 0 "[ . 1]" 1
278 1 5 CYS HA 1 20 LEU MD2 2.967 . 4.067 3.608 3.383 3.741 . 0 0 "[ . 1]" 1
279 1 21 GLN HA 1 24 LYS H 2.967 . 4.067 3.345 3.195 3.517 . 0 0 "[ . 1]" 1
280 1 5 CYS QB 1 12 LYS QB 2.979 . 4.088 2.743 2.418 3.458 . 0 0 "[ . 1]" 1
281 1 24 LYS HB2 1 24 LYS HE3 2.979 . 4.088 3.342 2.070 4.315 0.227 7 0 "[ . 1]" 1
282 1 9 TYR HA 1 10 CYS H 2.979 . 4.088 3.191 2.997 3.454 . 0 0 "[ . 1]" 1
283 1 13 ARG QB 1 14 PHE H 2.979 . 4.088 2.738 2.675 2.875 . 0 0 "[ . 1]" 1
284 1 3 PHE HA 1 20 LEU MD2 2.983 . 4.096 3.439 3.103 3.613 . 0 0 "[ . 1]" 1
285 1 22 ARG HA 1 25 ARG QD 2.992 . 4.111 2.646 2.057 4.448 0.337 9 0 "[ . 1]" 1
286 1 12 LYS QB 1 12 LYS QE 2.992 . 4.111 3.541 3.094 3.648 . 0 0 "[ . 1]" 1
287 1 7 TRP HB2 1 7 TRP HD1 2.992 . 4.111 3.847 3.828 3.882 . 0 0 "[ . 1]" 1
288 1 3 PHE QE 1 20 LEU MD2 3.018 . 4.157 4.284 3.919 4.580 0.423 4 0 "[ . 1]" 1
289 1 12 LYS HD3 1 14 PHE QE 3.018 . 4.157 3.282 2.905 3.502 . 0 0 "[ . 1]" 1
290 1 3 PHE QD 1 14 PHE HB2 3.023 . 4.165 3.795 3.537 3.992 . 0 0 "[ . 1]" 1
291 1 14 PHE QE 1 20 LEU HA 3.023 . 4.165 3.274 3.167 3.403 . 0 0 "[ . 1]" 1
292 1 16 ARG QB 1 16 ARG HD2 3.028 . 4.174 2.839 2.349 3.302 . 0 0 "[ . 1]" 1
293 1 4 NLE HE1 1 11 GLY QA 3.032 . 4.181 3.635 2.604 4.731 0.550 5 1 "[ + 1]" 1
294 1 2 PRO HA 1 2 PRO HD3 3.042 . 4.199 3.798 3.568 3.904 . 0 0 "[ . 1]" 1
295 1 17 SER HA 1 20 LEU H 3.042 . 4.199 3.267 3.067 3.380 . 0 0 "[ . 1]" 1
296 1 5 CYS H 1 20 LEU MD1 3.042 . 4.199 3.007 2.928 3.114 . 0 0 "[ . 1]" 1
297 1 20 LEU HA 1 20 LEU MD2 3.052 . 4.216 3.910 3.888 3.936 . 0 0 "[ . 1]" 1
298 1 15 THR MG 1 16 ARG H 3.052 . 4.216 3.783 2.764 4.224 0.008 8 0 "[ . 1]" 1
299 1 3 PHE QB 1 14 PHE H 3.057 . 4.225 3.114 2.740 3.345 . 0 0 "[ . 1]" 1
300 1 6 THR HA 1 7 TRP H 3.067 . 4.243 3.096 2.964 3.331 . 0 0 "[ . 1]" 1
301 1 3 PHE QD 1 15 THR HA 3.067 . 4.243 2.919 2.529 3.212 . 0 0 "[ . 1]" 1
302 1 12 LYS HD2 1 12 LYS QE 3.067 . 4.243 2.319 2.166 2.379 . 0 0 "[ . 1]" 1
303 1 18 ASP HA 1 21 GLN H 3.069 . 4.246 3.350 3.237 3.488 . 0 0 "[ . 1]" 1
304 1 23 HIS HD2 1 27 HIS HD2 3.083 . 4.271 3.152 2.796 3.398 . 0 0 "[ . 1]" 1
305 1 20 LEU HA 1 23 HIS H 3.086 . 4.277 3.444 3.344 3.565 . 0 0 "[ . 1]" 1
306 1 4 NLE HB3 1 5 CYS H 3.087 . 4.278 4.196 4.096 4.344 0.066 10 0 "[ . 1]" 1
307 1 18 ASP HB2 1 19 GLU H 3.088 . 4.280 3.371 2.663 4.091 . 0 0 "[ . 1]" 1
308 1 4 NLE HA 1 14 PHE H 3.092 . 4.287 3.072 2.835 3.296 . 0 0 "[ . 1]" 1
309 1 19 GLU HA 1 20 LEU H 3.093 . 4.289 3.544 3.528 3.558 . 0 0 "[ . 1]" 1
310 1 14 PHE H 1 14 PHE HB3 3.093 . 4.289 3.865 3.847 3.882 . 0 0 "[ . 1]" 1
311 1 7 TRP HZ3 1 28 THR MG 3.093 . 4.289 3.329 2.486 4.911 0.622 10 1 "[ . +]" 1
312 1 18 ASP HA 1 20 LEU H 3.095 . 4.292 4.495 4.396 4.655 0.363 10 0 "[ . 1]" 1
313 1 8 SER QB 1 9 TYR H 3.095 . 4.293 3.316 2.815 3.658 . 0 0 "[ . 1]" 1
314 1 26 THR HA 1 27 HIS H 3.101 . 4.303 3.478 3.414 3.547 . 0 0 "[ . 1]" 1
315 1 3 PHE H 1 14 PHE H 3.104 . 4.308 3.252 2.950 3.522 . 0 0 "[ . 1]" 1
316 1 5 CYS HA 1 6 THR MG 3.108 . 4.315 4.154 3.847 5.688 1.373 3 1 "[ + . 1]" 1
317 1 22 ARG H 1 22 ARG QG 3.113 . 4.324 3.469 2.104 4.048 . 0 0 "[ . 1]" 1
318 1 5 CYS QB 1 11 GLY H 3.115 . 4.328 4.064 3.645 5.082 0.754 6 2 "[- .+ 1]" 1
319 1 5 CYS H 1 13 ARG HA 3.120 . 4.337 3.333 3.112 3.713 . 0 0 "[ . 1]" 1
320 1 14 PHE HB2 1 20 LEU H 3.123 . 4.342 3.806 3.670 3.950 . 0 0 "[ . 1]" 1
321 1 20 LEU MD2 1 24 LYS QG 3.126 . 4.348 3.729 3.574 3.916 . 0 0 "[ . 1]" 1
322 1 25 ARG HA 1 25 ARG QD 3.128 . 4.351 3.895 2.067 4.205 . 0 0 "[ . 1]" 1
323 1 14 PHE HB2 1 16 ARG H 3.129 . 4.353 3.538 3.280 3.660 . 0 0 "[ . 1]" 1
324 1 28 THR H 1 28 THR MG 3.149 . 4.388 2.864 2.161 3.816 . 0 0 "[ . 1]" 1
325 1 23 HIS HB2 1 24 LYS H 3.149 . 4.389 3.975 3.929 4.022 . 0 0 "[ . 1]" 1
326 1 22 ARG HA 1 23 HIS H 3.150 . 4.391 3.519 3.492 3.535 . 0 0 "[ . 1]" 1
327 1 2 PRO HB2 1 2 PRO HD2 3.152 . 4.394 3.064 2.906 4.027 . 0 0 "[ . 1]" 1
328 1 18 ASP HA 1 21 GLN QG 3.153 . 4.396 3.456 2.855 4.381 . 0 0 "[ . 1]" 1
329 1 16 ARG QB 1 19 GLU H 3.155 . 4.400 3.105 2.471 3.625 . 0 0 "[ . 1]" 1
330 1 25 ARG HA 1 26 THR H 3.160 . 4.408 3.387 3.303 3.444 . 0 0 "[ . 1]" 1
331 1 1 ARG QB 1 2 PRO HD3 3.163 . 4.413 3.948 3.353 4.177 . 0 0 "[ . 1]" 1
332 1 3 PHE QE 1 17 SER HB3 3.167 . 4.421 2.831 2.406 4.146 . 0 0 "[ . 1]" 1
333 1 7 TRP HD1 1 27 HIS HE1 3.167 . 4.421 3.448 3.370 3.715 . 0 0 "[ . 1]" 1
334 1 7 TRP HB3 1 27 HIS HD2 3.175 . 4.435 4.315 4.118 4.602 0.167 7 0 "[ . 1]" 1
335 1 24 LYS HA 1 27 HIS H 3.193 . 4.467 3.370 3.187 3.569 . 0 0 "[ . 1]" 1
336 1 12 LYS QB 1 23 HIS HE1 3.196 . 4.473 3.086 2.908 3.183 . 0 0 "[ . 1]" 1
337 1 11 GLY QA 1 12 LYS H 3.205 . 4.489 2.672 2.590 2.772 . 0 0 "[ . 1]" 1
338 1 16 ARG QB 1 16 ARG HD3 3.215 . 4.507 2.756 2.359 3.297 . 0 0 "[ . 1]" 1
339 1 8 SER HA 1 10 CYS H 3.216 . 4.509 3.359 3.240 3.562 . 0 0 "[ . 1]" 1
340 1 22 ARG HA 1 25 ARG HG3 3.220 . 4.516 3.111 2.828 3.614 . 0 0 "[ . 1]" 1
341 1 20 LEU HA 1 23 HIS HD2 3.222 . 4.520 4.281 4.095 4.449 . 0 0 "[ . 1]" 1
342 1 25 ARG HA 1 27 HIS H 3.224 . 4.523 3.926 3.704 4.248 . 0 0 "[ . 1]" 1
343 1 15 THR HB 1 16 ARG H 3.233 . 4.539 3.948 3.138 4.382 . 0 0 "[ . 1]" 1
344 1 3 PHE QB 1 14 PHE HB3 3.235 . 4.543 3.359 3.147 3.603 . 0 0 "[ . 1]" 1
345 1 22 ARG HA 1 25 ARG H 3.237 . 4.547 3.614 3.446 3.747 . 0 0 "[ . 1]" 1
346 1 2 PRO HB3 1 2 PRO HD3 3.247 . 4.565 3.941 2.998 4.064 . 0 0 "[ . 1]" 1
347 1 24 LYS HB2 1 25 ARG HA 3.248 . 4.566 4.377 4.331 4.417 . 0 0 "[ . 1]" 1
348 1 25 ARG H 1 25 ARG QD 3.253 . 4.576 3.778 3.568 3.948 . 0 0 "[ . 1]" 1
349 1 16 ARG H 1 16 ARG QB 3.255 . 4.580 2.971 2.493 3.229 . 0 0 "[ . 1]" 1
350 1 4 NLE HE1 1 6 THR HA 3.259 . 4.587 4.221 3.279 4.722 0.135 9 0 "[ . 1]" 1
351 1 14 PHE HB3 1 20 LEU QB 3.262 . 4.592 3.477 3.275 3.627 . 0 0 "[ . 1]" 1
352 1 27 HIS QB 1 28 THR H 3.266 . 4.600 2.453 1.989 2.753 . 0 0 "[ . 1]" 1
353 1 14 PHE QE 1 19 GLU QG 3.270 . 4.607 2.764 2.331 3.311 . 0 0 "[ . 1]" 1
354 1 4 NLE HA 1 14 PHE QD 3.271 . 4.609 3.170 2.974 3.538 . 0 0 "[ . 1]" 1
355 1 20 LEU H 1 20 LEU MD1 3.273 . 4.612 4.176 4.159 4.194 . 0 0 "[ . 1]" 1
356 1 15 THR HA 1 16 ARG H 3.276 . 4.618 3.358 3.228 3.434 . 0 0 "[ . 1]" 1
357 1 7 TRP H 1 10 CYS HB3 3.278 . 4.621 3.535 3.394 3.690 . 0 0 "[ . 1]" 1
358 1 7 TRP HB3 1 10 CYS H 3.283 . 4.630 3.976 3.666 4.375 . 0 0 "[ . 1]" 1
359 1 3 PHE HZ 1 17 SER HB3 3.290 . 4.643 3.005 2.477 4.251 . 0 0 "[ . 1]" 1
360 1 7 TRP HH2 1 28 THR MG 3.298 . 4.658 3.634 3.141 4.872 0.214 10 0 "[ . 1]" 1
361 1 5 CYS HA 1 23 HIS HD2 3.302 . 4.665 4.382 3.882 4.855 0.190 9 0 "[ . 1]" 1
362 1 14 PHE QD 1 20 LEU MD2 3.303 . 4.667 3.507 3.376 3.837 . 0 0 "[ . 1]" 1
363 1 7 TRP HB3 1 27 HIS HE1 3.304 . 4.668 3.295 3.035 3.481 . 0 0 "[ . 1]" 1
364 1 7 TRP HD1 1 8 SER QB 3.306 . 4.672 3.733 3.244 4.155 . 0 0 "[ . 1]" 1
365 1 7 TRP H 1 10 CYS HB2 3.306 . 4.672 5.053 4.815 5.329 0.657 1 3 "[+ * .- 1]" 1
366 1 3 PHE QD 1 17 SER HB3 3.306 . 4.672 3.932 3.399 4.912 0.240 4 0 "[ . 1]" 1
367 1 16 ARG H 1 19 GLU QG 3.312 . 4.683 4.291 3.840 4.605 . 0 0 "[ . 1]" 1
368 1 9 TYR H 1 10 CYS H 3.324 . 4.705 2.710 2.546 2.999 . 0 0 "[ . 1]" 1
369 1 20 LEU HA 1 24 LYS H 3.324 . 4.705 3.947 3.856 4.029 . 0 0 "[ . 1]" 1
370 1 14 PHE HA 1 15 THR MG 3.331 . 4.718 4.058 3.571 5.412 0.694 4 2 "[ +. -1]" 1
371 1 18 ASP HA 1 19 GLU H 3.337 . 4.729 3.488 3.458 3.514 . 0 0 "[ . 1]" 1
372 1 14 PHE HZ 1 23 HIS HD2 3.337 . 4.729 3.873 3.664 4.025 . 0 0 "[ . 1]" 1
373 1 9 TYR HB2 1 10 CYS H 3.340 . 4.735 3.826 3.414 4.252 . 0 0 "[ . 1]" 1
374 1 12 LYS QB 1 13 ARG H 3.353 . 4.758 3.663 3.565 3.774 . 0 0 "[ . 1]" 1
375 1 20 LEU HG 1 21 GLN H 3.358 . 4.768 3.391 3.333 3.480 . 0 0 "[ . 1]" 1
376 1 20 LEU H 1 20 LEU HG 3.372 . 4.793 4.370 4.342 4.384 . 0 0 "[ . 1]" 1
377 1 2 PRO HD2 1 3 PHE QD 3.374 . 4.797 4.122 3.583 4.485 . 0 0 "[ . 1]" 1
378 1 10 CYS HA 1 27 HIS HE1 3.376 . 4.801 4.631 4.311 4.897 0.096 1 0 "[ . 1]" 1
379 1 7 TRP H 1 7 TRP HE3 3.378 . 4.804 4.424 4.260 4.527 . 0 0 "[ . 1]" 1
380 1 14 PHE HB2 1 20 LEU MD2 3.381 . 4.810 3.861 3.692 4.017 . 0 0 "[ . 1]" 1
381 1 14 PHE QE 1 19 GLU QB 3.383 . 4.814 4.440 4.035 5.204 0.390 2 0 "[ . 1]" 1
382 1 14 PHE HB2 1 20 LEU MD1 3.389 . 4.825 3.668 3.444 3.810 . 0 0 "[ . 1]" 1
383 1 14 PHE HB2 1 14 PHE QE 3.395 . 4.836 4.374 4.363 4.388 . 0 0 "[ . 1]" 1
384 1 10 CYS HB3 1 12 LYS H 3.398 . 4.842 3.566 3.437 3.715 . 0 0 "[ . 1]" 1
385 1 3 PHE HZ 1 16 ARG HA 3.414 . 4.871 4.388 3.979 4.682 . 0 0 "[ . 1]" 1
386 1 4 NLE HA 1 20 LEU MD1 3.420 . 4.882 3.497 3.148 3.739 . 0 0 "[ . 1]" 1
387 1 18 ASP HB3 1 19 GLU H 3.423 . 4.888 3.454 2.717 3.939 . 0 0 "[ . 1]" 1
388 1 17 SER HA 1 21 GLN H 3.429 . 4.899 3.933 3.799 4.067 . 0 0 "[ . 1]" 1
389 1 14 PHE HB3 1 20 LEU H 3.431 . 4.902 3.559 3.467 3.671 . 0 0 "[ . 1]" 1
390 1 26 THR HB 1 27 HIS H 3.437 . 4.913 3.610 2.686 4.062 . 0 0 "[ . 1]" 1
391 1 5 CYS HA 1 7 TRP H 3.438 . 4.915 3.780 3.513 4.377 . 0 0 "[ . 1]" 1
392 1 7 TRP HE3 1 27 HIS HD2 3.442 . 4.923 3.969 3.636 4.156 . 0 0 "[ . 1]" 1
393 1 3 PHE QE 1 17 SER HB2 3.447 . 4.932 3.529 2.437 3.858 . 0 0 "[ . 1]" 1
394 1 7 TRP HB2 1 27 HIS HE1 3.453 . 4.943 4.373 4.183 4.513 . 0 0 "[ . 1]" 1
395 1 20 LEU H 1 20 LEU MD2 3.453 . 4.943 4.231 4.212 4.257 . 0 0 "[ . 1]" 1
396 1 24 LYS QG 1 27 HIS HD2 3.455 . 4.947 3.631 3.262 4.086 . 0 0 "[ . 1]" 1
397 1 20 LEU HA 1 21 GLN H 3.461 . 4.958 3.554 3.538 3.569 . 0 0 "[ . 1]" 1
398 1 7 TRP HA 1 7 TRP HD1 3.461 . 4.958 3.851 3.553 4.003 . 0 0 "[ . 1]" 1
399 1 5 CYS QB 1 7 TRP H 3.474 . 4.983 3.546 3.415 3.663 . 0 0 "[ . 1]" 1
400 1 21 GLN H 1 23 HIS H 3.478 . 4.990 4.059 3.922 4.167 . 0 0 "[ . 1]" 1
401 1 5 CYS H 1 14 PHE QE 3.489 . 5.011 3.256 3.045 3.439 . 0 0 "[ . 1]" 1
402 1 25 ARG HA 1 28 THR MG 3.489 . 5.011 4.278 3.706 4.961 . 0 0 "[ . 1]" 1
403 1 7 TRP HH2 1 28 THR HA 3.492 . 5.016 4.363 3.740 4.940 . 0 0 "[ . 1]" 1
404 1 30 GLU H 1 30 GLU HB2 3.493 . 5.018 2.933 2.454 3.624 . 0 0 "[ . 1]" 1
405 1 14 PHE HZ 1 23 HIS HE1 3.503 . 5.037 3.589 3.316 3.705 . 0 0 "[ . 1]" 1
406 1 24 LYS HA 1 26 THR H 3.503 . 5.037 3.614 3.520 3.710 . 0 0 "[ . 1]" 1
407 1 14 PHE HB3 1 14 PHE QE 3.511 . 5.052 4.402 4.388 4.419 . 0 0 "[ . 1]" 1
408 1 14 PHE HZ 1 20 LEU MD1 3.526 . 5.080 4.132 3.903 4.398 . 0 0 "[ . 1]" 1
409 1 14 PHE HA 1 16 ARG H 3.533 . 5.093 3.886 3.710 4.113 . 0 0 "[ . 1]" 1
410 1 13 ARG H 1 13 ARG QD 3.536 . 5.098 3.559 1.640 4.301 0.334 9 0 "[ . 1]" 1
411 1 23 HIS HA 1 24 LYS H 3.541 . 5.108 3.556 3.544 3.566 . 0 0 "[ . 1]" 1
412 1 7 TRP H 1 7 TRP HD1 3.544 . 5.114 5.122 5.094 5.182 0.068 8 0 "[ . 1]" 1
413 1 20 LEU MD1 1 24 LYS H 3.557 . 5.138 3.587 3.503 3.723 . 0 0 "[ . 1]" 1
414 1 20 LEU H 1 22 ARG H 3.576 . 5.174 4.291 4.201 4.365 . 0 0 "[ . 1]" 1
415 1 7 TRP HD1 1 27 HIS HD2 3.600 . 5.220 5.971 5.804 6.287 1.067 3 10 [*-+*******] 1
416 1 27 HIS HA 1 27 HIS HD2 3.631 . 5.279 4.535 4.319 4.603 . 0 0 "[ . 1]" 1
417 1 25 ARG HA 1 28 THR H 3.658 . 5.331 3.313 3.015 3.716 . 0 0 "[ . 1]" 1
418 1 7 TRP HD1 1 10 CYS H 3.691 . 5.394 3.921 3.332 4.436 . 0 0 "[ . 1]" 1
419 1 5 CYS H 1 12 LYS H 3.708 . 5.427 3.520 3.315 3.786 . 0 0 "[ . 1]" 1
420 1 12 LYS H 1 13 ARG H 3.710 . 5.431 4.536 4.486 4.605 . 0 0 "[ . 1]" 1
421 1 12 LYS QG 1 23 HIS HE1 3.712 . 5.434 4.294 4.138 4.524 . 0 0 "[ . 1]" 1
422 1 3 PHE QD 1 17 SER HB2 3.712 . 5.434 4.351 3.251 4.787 . 0 0 "[ . 1]" 1
423 1 25 ARG QB 1 26 THR HA 3.726 . 5.461 4.095 4.018 4.203 . 0 0 "[ . 1]" 1
424 1 6 THR HA 1 11 GLY H 3.776 . 5.558 4.366 3.913 4.588 . 0 0 "[ . 1]" 1
425 1 19 GLU H 1 21 GLN H 3.841 . 5.685 4.009 3.899 4.113 . 0 0 "[ . 1]" 1
426 1 7 TRP HE1 1 8 SER QB 3.975 . 5.950 4.344 3.976 5.018 . 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 146
_Distance_constraint_stats_list.Viol_total 234.617
_Distance_constraint_stats_list.Viol_max 0.610
_Distance_constraint_stats_list.Viol_rms 0.1299
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0782
_Distance_constraint_stats_list.Viol_average_violations_only 0.1607
_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 1.039 0.198 10 0 "[ . 1]"
1 5 CYS 0.264 0.070 8 0 "[ . 1]"
1 7 TRP 4.936 0.563 9 1 "[ . +1]"
1 10 CYS 1.712 0.375 3 0 "[ . 1]"
1 11 GLY 3.224 0.563 9 1 "[ . +1]"
1 12 LYS 0.264 0.070 8 0 "[ . 1]"
1 14 PHE 1.039 0.198 10 0 "[ . 1]"
1 16 ARG 3.059 0.382 3 0 "[ . 1]"
1 17 SER 0.104 0.033 9 0 "[ . 1]"
1 18 ASP 0.071 0.071 9 0 "[ . 1]"
1 19 GLU 0.216 0.140 2 0 "[ . 1]"
1 20 LEU 3.429 0.382 3 0 "[ . 1]"
1 21 GLN 4.352 0.538 2 2 "[ + . - 1]"
1 22 ARG 5.116 0.610 3 4 "[ + . -**1]"
1 23 HIS 0.286 0.140 2 0 "[ . 1]"
1 24 LYS 4.410 0.465 3 0 "[ . 1]"
1 25 ARG 9.293 0.610 3 5 "[ *+ . -**1]"
1 26 THR 0.070 0.046 8 0 "[ . 1]"
1 27 HIS 1.776 0.465 3 0 "[ . 1]"
1 28 THR 2.264 0.336 2 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 2.085 1.966 2.198 0.198 10 0 "[ . 1]" 2
2 1 3 PHE N 1 14 PHE O 2.900 2.700 3.100 2.928 2.825 3.050 . 0 0 "[ . 1]" 2
3 1 3 PHE O 1 14 PHE H 1.900 . 2.000 1.798 1.740 1.848 0.060 9 0 "[ . 1]" 2
4 1 3 PHE O 1 14 PHE N 2.900 2.700 3.100 2.771 2.714 2.824 . 0 0 "[ . 1]" 2
5 1 5 CYS H 1 12 LYS O 1.900 . 2.000 1.801 1.730 1.964 0.070 8 0 "[ . 1]" 2
6 1 5 CYS N 1 12 LYS O 2.900 2.700 3.100 2.775 2.711 2.915 . 0 0 "[ . 1]" 2
7 1 7 TRP O 1 11 GLY H 1.900 . 2.000 2.230 1.937 2.563 0.563 9 1 "[ . +1]" 2
8 1 7 TRP O 1 11 GLY N 2.900 2.700 3.100 3.102 2.799 3.371 0.271 9 0 "[ . 1]" 2
9 1 7 TRP O 1 10 CYS H 1.900 . 2.000 2.171 2.123 2.375 0.375 3 0 "[ . 1]" 2
10 1 7 TRP O 1 10 CYS N 2.900 2.700 3.100 3.000 2.973 3.068 . 0 0 "[ . 1]" 2
11 1 16 ARG O 1 20 LEU H 1.900 . 2.000 2.220 2.031 2.382 0.382 3 0 "[ . 1]" 2
12 1 16 ARG O 1 20 LEU N 2.900 2.700 3.100 3.164 2.977 3.321 0.221 3 0 "[ . 1]" 2
13 1 17 SER O 1 21 GLN H 1.900 . 2.000 1.824 1.767 1.910 0.033 9 0 "[ . 1]" 2
14 1 17 SER O 1 21 GLN N 2.900 2.700 3.100 2.775 2.725 2.841 . 0 0 "[ . 1]" 2
15 1 18 ASP O 1 22 ARG H 1.900 . 2.000 1.943 1.838 2.071 0.071 9 0 "[ . 1]" 2
16 1 18 ASP O 1 22 ARG N 2.900 2.700 3.100 2.895 2.782 3.006 . 0 0 "[ . 1]" 2
17 1 19 GLU O 1 23 HIS H 1.900 . 2.000 1.956 1.869 2.140 0.140 2 0 "[ . 1]" 2
18 1 19 GLU O 1 23 HIS N 2.900 2.700 3.100 2.871 2.772 3.065 . 0 0 "[ . 1]" 2
19 1 20 LEU O 1 24 LYS H 1.900 . 2.000 1.776 1.738 1.842 0.062 1 0 "[ . 1]" 2
20 1 20 LEU O 1 24 LYS N 2.900 2.700 3.100 2.707 2.676 2.791 0.024 6 0 "[ . 1]" 2
21 1 21 GLN O 1 25 ARG H 1.900 . 2.000 2.344 2.187 2.538 0.538 2 2 "[ + . - 1]" 2
22 1 21 GLN O 1 25 ARG N 2.900 2.700 3.100 3.164 3.027 3.334 0.234 7 0 "[ . 1]" 2
23 1 22 ARG O 1 25 ARG H 1.900 . 2.000 2.439 2.319 2.610 0.610 3 4 "[ + . -**1]" 2
24 1 22 ARG O 1 25 ARG N 2.900 2.700 3.100 3.148 2.963 3.273 0.173 7 0 "[ . 1]" 2
25 1 23 HIS O 1 26 THR H 1.900 . 2.000 1.877 1.785 2.046 0.046 8 0 "[ . 1]" 2
26 1 23 HIS O 1 26 THR N 2.900 2.700 3.100 2.793 2.720 2.907 . 0 0 "[ . 1]" 2
27 1 24 LYS O 1 27 HIS H 1.900 . 2.000 2.173 2.049 2.465 0.465 3 0 "[ . 1]" 2
28 1 24 LYS O 1 27 HIS N 2.900 2.700 3.100 2.983 2.876 3.142 0.042 3 0 "[ . 1]" 2
29 1 24 LYS O 1 28 THR H 1.900 . 2.000 2.144 1.925 2.336 0.336 2 0 "[ . 1]" 2
30 1 24 LYS O 1 28 THR N 2.900 2.700 3.100 3.102 2.873 3.266 0.166 3 0 "[ . 1]" 2
stop_
save_
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