NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
380863 |
1iox   |
4990 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1iox
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 186
_Distance_constraint_stats_list.Viol_count 700
_Distance_constraint_stats_list.Viol_total 5258.236
_Distance_constraint_stats_list.Viol_max 0.731
_Distance_constraint_stats_list.Viol_rms 0.0765
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0177
_Distance_constraint_stats_list.Viol_average_violations_only 0.1878
_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 4 HIS 2.572 0.262 30 0 "[ . 1 . 2 . 3 . 4]"
1 5 PHE 0.053 0.015 31 0 "[ . 1 . 2 . 3 . 4]"
1 6 SER 0.001 0.001 4 0 "[ . 1 . 2 . 3 . 4]"
1 7 ARG 1.893 0.329 16 0 "[ . 1 . 2 . 3 . 4]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 11 GLN 3.625 0.302 5 0 "[ . 1 . 2 . 3 . 4]"
1 12 TYR 32.757 0.731 22 40 [*-*******************+******************]
1 13 LYS 9.283 0.269 18 0 "[ . 1 . 2 . 3 . 4]"
1 14 HIS 0.194 0.055 6 0 "[ . 1 . 2 . 3 . 4]"
1 15 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 17 ILE 9.091 0.577 39 3 "[ *. 1 . 2 - . 3 . +4]"
1 18 LYS 0.751 0.256 26 0 "[ . 1 . 2 . 3 . 4]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 20 ARG 6.882 0.302 6 0 "[ . 1 . 2 . 3 . 4]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 22 ARG 6.733 0.313 5 0 "[ . 1 . 2 . 3 . 4]"
1 23 PHE 0.240 0.032 24 0 "[ . 1 . 2 . 3 . 4]"
1 24 VAL 1.075 0.040 37 0 "[ . 1 . 2 . 3 . 4]"
1 25 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 26 ALA 13.103 0.407 2 0 "[ . 1 . 2 . 3 . 4]"
1 27 GLU 7.928 0.290 21 0 "[ . 1 . 2 . 3 . 4]"
1 28 GLN 1.728 0.293 26 0 "[ . 1 . 2 . 3 . 4]"
1 29 THR 0.404 0.404 12 0 "[ . 1 . 2 . 3 . 4]"
1 31 SER 4.707 0.280 29 0 "[ . 1 . 2 . 3 . 4]"
1 32 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 34 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 35 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 38 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 39 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 40 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 41 ALA 9.255 0.387 32 0 "[ . 1 . 2 . 3 . 4]"
1 42 ARG 1.991 0.222 19 0 "[ . 1 . 2 . 3 . 4]"
1 43 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 44 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 45 ARG 2.882 0.237 34 0 "[ . 1 . 2 . 3 . 4]"
1 46 VAL 9.058 0.389 21 0 "[ . 1 . 2 . 3 . 4]"
1 47 ASP 0.005 0.005 16 0 "[ . 1 . 2 . 3 . 4]"
1 48 LEU 4.963 0.303 23 0 "[ . 1 . 2 . 3 . 4]"
1 49 PHE 0.091 0.018 25 0 "[ . 1 . 2 . 3 . 4]"
1 50 TYR 0.192 0.057 35 0 "[ . 1 . 2 . 3 . 4]"
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 HIS HA 1 4 HIS QB 2.960 2.460 3.460 2.432 2.198 2.550 0.262 30 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 5 PHE HA 1 5 PHE HB3 2.800 2.270 3.330 2.438 2.398 2.516 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 5 PHE HA 1 5 PHE HB2 3.300 2.800 3.800 3.035 3.028 3.039 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 5 PHE HA 1 5 PHE QD 2.960 2.240 3.680 2.620 2.242 3.012 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 5 PHE HB2 1 5 PHE QD 2.550 2.050 3.050 2.344 2.303 2.456 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 5 PHE HB3 1 5 PHE QE 4.350 3.700 5.000 4.474 4.434 4.514 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 5 PHE HB3 1 5 PHE QD 3.090 2.340 3.850 2.520 2.373 2.670 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 6 SER HA 1 6 SER HB3 3.000 2.040 3.960 2.571 2.280 2.927 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 6 SER HA 1 6 SER HB2 2.670 2.100 3.250 2.980 2.785 3.035 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 9 PRO QD 1 9 PRO QG 3.340 . 4.820 1.956 1.952 1.961 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 9 PRO HB2 1 9 PRO QD 3.140 . 4.450 3.549 3.548 3.550 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 12 TYR HA 1 12 TYR QD 2.960 2.230 3.700 2.520 2.224 2.930 0.006 36 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 12 TYR HA 1 12 TYR QB 2.700 2.420 3.230 2.523 2.466 2.550 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 12 TYR QB 1 12 TYR QD . 2.880 3.060 2.160 2.149 2.186 0.731 22 40 [*-*******************+******************] 1
15 1 13 LYS QB 1 13 LYS QD 2.960 . 4.220 2.106 1.888 2.407 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 13 LYS QD 1 13 LYS QG 3.350 . 4.830 2.053 2.004 2.107 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 14 HIS HA 1 14 HIS HB3 2.040 . 2.700 2.635 2.466 2.755 0.055 6 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 14 HIS HA 1 14 HIS HB2 2.660 2.130 3.180 3.005 2.942 3.039 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 15 TYR HA 1 15 TYR HD2 4.060 3.540 4.580 4.343 4.206 4.384 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 15 TYR HB3 1 15 TYR HD2 2.500 . 3.060 2.329 2.319 2.359 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 15 TYR HB2 1 15 TYR HD2 3.540 3.000 4.080 3.525 3.483 3.598 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 15 TYR HB2 1 15 TYR HD1 2.800 2.120 3.480 2.665 2.565 2.715 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 16 CYS HA 1 16 CYS HB3 2.500 . 3.120 2.687 2.638 2.767 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 17 ILE HA 1 17 ILE HB 2.750 . 3.790 3.030 3.017 3.038 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 17 ILE HA 1 17 ILE MG 3.350 . 4.890 2.382 2.111 2.544 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 17 ILE HA 1 17 ILE MD 3.560 . 5.200 2.698 1.820 3.906 0.100 9 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 17 ILE HB 1 17 ILE MG 3.470 . 5.060 2.129 2.108 2.150 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 17 ILE HB 1 17 ILE MD 4.280 2.290 6.270 2.809 2.039 3.197 0.251 8 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 18 LYS HA 1 18 LYS QG 3.540 . 5.120 3.170 1.915 3.367 0.055 8 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 20 ARG HA 1 20 ARG QB 3.560 . 5.140 2.405 2.197 2.551 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 20 ARG HA 1 20 ARG QG 3.440 . 4.960 2.414 1.928 3.373 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 20 ARG QB 1 20 ARG QD 3.270 . 4.720 2.106 1.906 2.453 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 21 CYS HA 1 21 CYS HB2 2.590 . 3.970 2.414 2.383 2.564 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 22 ARG HA 1 22 ARG QB 4.120 2.260 5.970 2.419 2.312 2.549 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 23 PHE HA 1 23 PHE HD1 2.960 2.230 3.690 2.990 2.916 3.060 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 23 PHE HB3 1 23 PHE HD2 3.400 2.890 3.910 3.433 3.400 3.466 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 23 PHE HB2 1 23 PHE HD2 2.390 . 2.900 2.325 2.322 2.329 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 23 PHE HA 1 23 PHE HB2 2.520 . 3.110 2.635 2.608 2.658 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 23 PHE HA 1 23 PHE HE1 3.820 2.880 4.760 4.761 4.714 4.792 0.032 24 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 24 VAL HA 1 24 VAL HB 2.960 . 4.180 3.031 3.013 3.038 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 24 VAL HA 1 24 VAL QG 3.460 . 4.880 2.059 1.980 2.154 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 24 VAL HB 1 24 VAL QG 3.550 . 5.150 1.893 1.880 1.915 0.040 37 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 25 VAL HA 1 25 VAL MG1 3.460 . 5.050 2.315 2.158 2.459 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 27 GLU HA 1 27 GLU QG 2.910 . 4.120 2.225 1.928 2.931 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 27 GLU HA 1 27 GLU QB 3.420 . 4.940 2.494 2.309 2.554 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 28 GLN HA 1 28 GLN QG 3.110 . 4.490 2.361 1.940 3.365 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
47 1 29 THR HA 1 29 THR MG 2.710 . 3.720 2.438 2.209 3.165 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
48 1 29 THR HB 1 29 THR MG 3.350 . 4.890 2.128 2.101 2.147 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
49 1 31 SER HA 1 31 SER QB 2.510 . 3.020 2.338 2.180 2.545 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 32 CYS HA 1 32 CYS HB2 2.540 . 3.300 2.458 2.360 2.539 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
51 1 33 VAL HA 1 33 VAL MG1 3.400 . 4.960 2.374 2.197 2.522 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
52 1 33 VAL HA 1 33 VAL MG2 3.350 . 4.890 2.312 2.112 2.460 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
53 1 33 VAL MG1 1 33 VAL MG2 2.850 . 4.000 2.020 1.883 2.082 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
54 1 34 CYS HA 1 34 CYS HB3 2.670 2.050 3.290 2.414 2.380 2.633 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
55 1 35 ASP HA 1 35 ASP HB3 2.790 2.270 3.310 2.761 2.580 2.939 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
56 1 38 TYR HA 1 38 TYR HB3 2.830 2.020 3.640 2.689 2.674 2.701 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
57 1 38 TYR HA 1 38 TYR HB2 2.470 . 3.210 2.308 2.303 2.318 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
58 1 38 TYR HA 1 38 TYR HD1 3.560 2.820 4.300 3.947 3.855 4.024 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
59 1 38 TYR HB2 1 38 TYR HD2 2.560 . 3.120 2.317 2.311 2.329 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
60 1 39 ILE HB 1 39 ILE QG 3.770 2.090 5.450 2.350 2.201 2.538 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
61 1 39 ILE MD 1 39 ILE QG 3.400 . 4.960 1.897 1.878 1.916 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
62 1 42 ARG HB2 1 42 ARG QG 3.410 . 4.920 2.337 2.169 2.544 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
63 1 42 ARG HB3 1 42 ARG QG 4.080 2.250 5.910 2.370 2.166 2.545 0.084 22 0 "[ . 1 . 2 . 3 . 4]" 1
64 1 42 ARG HA 1 42 ARG QG 3.840 2.130 5.550 2.220 1.908 3.018 0.222 19 0 "[ . 1 . 2 . 3 . 4]" 1
65 1 45 ARG HA 1 45 ARG QB 4.040 2.230 5.860 2.491 2.198 2.550 0.032 2 0 "[ . 1 . 2 . 3 . 4]" 1
66 1 45 ARG HA 1 45 ARG QG 3.860 2.140 5.580 2.208 1.903 3.300 0.237 34 0 "[ . 1 . 2 . 3 . 4]" 1
67 1 46 VAL HA 1 46 VAL MG1 3.710 2.010 5.410 3.187 3.175 3.198 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
68 1 46 VAL HA 1 46 VAL MG2 3.770 2.040 5.500 2.369 2.194 2.502 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
69 1 46 VAL HB 1 46 VAL MG2 3.570 . 5.210 2.140 2.111 2.153 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
70 1 46 VAL HB 1 46 VAL MG1 3.500 . 5.110 2.130 2.108 2.151 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
71 1 47 ASP HA 1 47 ASP HB2 2.830 . 3.950 2.637 2.430 2.831 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
72 1 48 LEU HA 1 48 LEU QB 3.880 2.150 5.620 2.455 2.183 2.550 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
73 1 48 LEU HA 1 48 LEU MD2 3.620 . 5.290 3.125 1.864 4.135 0.086 18 0 "[ . 1 . 2 . 3 . 4]" 1
74 1 50 TYR HA 1 50 TYR HB3 2.990 . 4.230 2.761 2.391 3.037 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
75 1 4 HIS H 1 4 HIS HA 2.960 2.210 3.720 2.803 2.363 3.003 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
76 1 4 HIS H 1 4 HIS QB 3.020 2.140 3.900 2.798 2.046 3.384 0.094 26 0 "[ . 1 . 2 . 3 . 4]" 1
77 1 5 PHE H 1 5 PHE HA 2.980 2.190 3.770 2.989 2.959 3.003 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
78 1 5 PHE H 1 5 PHE HB3 2.950 2.020 3.880 3.692 3.584 3.895 0.015 31 0 "[ . 1 . 2 . 3 . 4]" 1
79 1 5 PHE H 1 5 PHE HB2 2.410 . 3.220 2.558 2.406 2.823 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
80 1 5 PHE H 1 5 PHE QD 3.090 2.360 3.820 2.678 2.348 3.311 0.012 9 0 "[ . 1 . 2 . 3 . 4]" 1
81 1 6 SER H 1 6 SER HA 2.970 2.200 3.740 2.992 2.971 3.003 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
82 1 6 SER H 1 6 SER HB3 3.190 2.340 4.040 3.657 3.204 3.908 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
83 1 6 SER H 1 6 SER HB2 3.260 2.390 4.130 2.633 2.389 3.120 0.001 4 0 "[ . 1 . 2 . 3 . 4]" 1
84 1 7 ARG H 1 7 ARG HA 3.000 2.260 3.740 2.953 2.927 2.994 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
85 1 7 ARG H 1 7 ARG QB 2.700 2.030 3.370 2.137 1.967 2.473 0.063 31 0 "[ . 1 . 2 . 3 . 4]" 1
86 1 7 ARG H 1 7 ARG QG 3.690 2.710 4.670 3.400 2.381 4.005 0.329 16 0 "[ . 1 . 2 . 3 . 4]" 1
87 1 8 CYS H 1 8 CYS HA 2.980 2.170 3.790 2.882 2.753 2.959 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
88 1 8 CYS H 1 8 CYS HB3 2.810 2.060 3.560 3.215 2.938 3.541 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
89 1 8 CYS H 1 8 CYS HB2 2.520 . 3.180 2.036 1.934 2.332 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
90 1 10 LYS H 1 10 LYS HA 2.960 2.240 3.680 2.859 2.805 2.884 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
91 1 11 GLN H 1 11 GLN HA 2.960 2.230 3.690 2.861 2.832 2.886 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
92 1 11 GLN H 1 11 GLN QB 2.600 2.100 3.100 2.086 1.918 2.326 0.182 27 0 "[ . 1 . 2 . 3 . 4]" 1
93 1 11 GLN H 1 11 GLN QG 3.620 2.600 4.650 3.251 2.298 4.002 0.302 5 0 "[ . 1 . 2 . 3 . 4]" 1
94 1 12 TYR H 1 12 TYR HA 2.970 2.200 3.740 2.994 2.961 3.004 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
95 1 12 TYR H 1 12 TYR QB 3.120 2.300 3.330 2.212 2.015 2.423 0.285 3 0 "[ . 1 . 2 . 3 . 4]" 1
96 1 13 LYS H 1 13 LYS HA 2.960 2.230 3.690 2.955 2.934 2.962 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
97 1 13 LYS H 1 13 LYS QB 2.910 2.270 3.550 2.051 2.001 2.209 0.269 18 0 "[ . 1 . 2 . 3 . 4]" 1
98 1 13 LYS H 1 13 LYS QD 3.630 2.610 4.660 3.840 3.110 4.175 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
99 1 13 LYS H 1 13 LYS QG 4.070 2.900 5.240 3.504 2.781 3.974 0.119 38 0 "[ . 1 . 2 . 3 . 4]" 1
100 1 14 HIS H 1 14 HIS HB3 3.090 2.500 3.670 3.467 3.330 3.562 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
101 1 14 HIS H 1 14 HIS HB2 2.500 . 3.000 2.142 2.022 2.399 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
102 1 15 TYR H 1 15 TYR HA 2.960 2.220 3.710 2.960 2.929 2.965 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
103 1 15 TYR H 1 15 TYR HB3 3.000 2.240 3.760 2.834 2.744 2.939 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
104 1 15 TYR H 1 15 TYR HB2 3.010 2.250 3.780 3.559 3.542 3.566 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
105 1 15 TYR H 1 15 TYR HD2 3.310 2.460 4.160 2.809 2.477 3.042 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
106 1 16 CYS H 1 16 CYS HA 2.970 2.190 3.760 2.946 2.940 2.959 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
107 1 16 CYS H 1 16 CYS HB3 3.290 2.700 3.870 3.755 3.626 3.806 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
108 1 16 CYS H 1 16 CYS HB2 2.550 2.030 3.060 2.742 2.691 2.760 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
109 1 17 ILE H 1 17 ILE HA 2.960 2.240 3.680 2.903 2.790 2.970 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
110 1 17 ILE H 1 17 ILE HB 2.520 . 3.100 2.357 2.175 2.612 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
111 1 17 ILE H 1 17 ILE MD 5.090 3.450 6.730 3.305 2.873 3.692 0.577 39 3 "[ *. 1 . 2 - . 3 . +4]" 1
112 1 17 ILE H 1 17 ILE MG 4.900 3.350 6.440 3.698 3.644 3.761 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
113 1 18 LYS H 1 18 LYS HA 2.980 2.190 3.770 2.971 2.955 3.003 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
114 1 18 LYS H 1 18 LYS QB 2.960 2.080 3.850 2.549 2.004 3.051 0.076 8 0 "[ . 1 . 2 . 3 . 4]" 1
115 1 18 LYS H 1 18 LYS QD 3.230 2.250 4.210 3.252 1.994 3.831 0.256 26 0 "[ . 1 . 2 . 3 . 4]" 1
116 1 19 GLY H 1 19 GLY HA3 2.540 2.010 3.070 2.715 2.634 2.746 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
117 1 19 GLY H 1 19 GLY HA2 3.040 2.450 3.630 2.940 2.922 2.974 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
118 1 20 ARG H 1 20 ARG HA 2.970 2.190 3.760 2.987 2.960 3.003 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
119 1 20 ARG H 1 20 ARG QB 3.460 2.400 4.520 2.347 2.098 2.973 0.302 6 0 "[ . 1 . 2 . 3 . 4]" 1
120 1 20 ARG H 1 20 ARG QG 3.370 2.350 4.390 2.996 2.080 3.974 0.270 19 0 "[ . 1 . 2 . 3 . 4]" 1
121 1 21 CYS H 1 21 CYS HA 2.980 2.210 3.750 2.991 2.940 3.004 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
122 1 21 CYS H 1 21 CYS HB3 2.670 2.090 3.260 2.498 2.255 3.199 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
123 1 21 CYS H 1 21 CYS HB2 3.490 2.900 4.080 3.166 2.916 3.689 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
124 1 22 ARG H 1 22 ARG QB 3.630 2.470 4.790 2.304 2.157 2.531 0.313 5 0 "[ . 1 . 2 . 3 . 4]" 1
125 1 23 PHE H 1 23 PHE HB3 3.000 2.200 3.800 2.726 2.677 2.908 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
126 1 23 PHE H 1 23 PHE HB2 3.080 2.300 3.860 2.464 2.331 2.868 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
127 1 23 PHE H 1 23 PHE HD1 3.860 2.840 4.880 4.715 4.640 4.769 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
128 1 24 VAL H 1 24 VAL HB 2.700 . 3.400 2.467 2.201 2.701 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
129 1 24 VAL H 1 24 VAL QG 2.770 . 3.840 2.125 1.841 2.587 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
130 1 25 VAL H 1 25 VAL HA 2.970 2.220 3.720 2.920 2.899 2.936 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
131 1 25 VAL H 1 25 VAL HB 2.330 . 2.920 2.448 2.284 2.556 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
132 1 25 VAL H 1 25 VAL MG1 3.600 2.580 4.620 3.711 3.693 3.722 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
133 1 25 VAL H 1 25 VAL MG2 2.830 . 3.840 2.093 1.852 2.417 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
134 1 26 ALA H 1 26 ALA HA 2.960 2.230 3.690 2.758 2.749 2.767 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
135 1 26 ALA H 1 26 ALA MB 3.480 2.430 4.530 2.102 2.023 2.187 0.407 2 0 "[ . 1 . 2 . 3 . 4]" 1
136 1 27 GLU H 1 27 GLU HA 2.970 2.210 3.730 2.994 2.975 3.002 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
137 1 27 GLU H 1 27 GLU QB 3.560 2.500 4.620 2.305 2.210 2.538 0.290 21 0 "[ . 1 . 2 . 3 . 4]" 1
138 1 27 GLU H 1 27 GLU QG 3.580 2.510 4.650 3.701 2.482 4.145 0.028 24 0 "[ . 1 . 2 . 3 . 4]" 1
139 1 28 GLN H 1 28 GLN HA 2.960 2.230 3.690 2.707 2.676 2.731 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
140 1 28 GLN H 1 28 GLN QG 3.690 2.640 4.740 3.203 2.347 4.047 0.293 26 0 "[ . 1 . 2 . 3 . 4]" 1
141 1 29 THR H 1 29 THR HA 2.970 2.190 3.760 2.982 2.969 2.997 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
142 1 29 THR H 1 29 THR HB 2.940 2.170 3.710 2.708 2.635 3.256 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
143 1 29 THR H 1 29 THR MG 3.740 2.500 4.980 3.804 2.096 3.943 0.404 12 0 "[ . 1 . 2 . 3 . 4]" 1
144 1 31 SER H 1 31 SER HA 2.960 2.230 3.690 2.975 2.956 3.004 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
145 1 31 SER H 1 31 SER QB 3.450 2.450 4.450 2.424 2.170 2.986 0.280 29 0 "[ . 1 . 2 . 3 . 4]" 1
146 1 32 CYS H 1 32 CYS HA 2.980 2.190 3.770 2.992 2.956 3.004 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
147 1 32 CYS H 1 32 CYS HB3 2.790 2.060 3.520 2.784 2.250 3.183 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
148 1 33 VAL H 1 33 VAL HB 2.500 2.010 2.980 2.516 2.226 2.795 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
149 1 33 VAL H 1 33 VAL MG2 3.730 . 5.760 2.677 2.084 3.229 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
150 1 34 CYS H 1 34 CYS HA 2.980 2.210 3.750 2.979 2.924 3.005 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
151 1 34 CYS H 1 34 CYS HB3 3.480 2.730 4.230 3.662 3.546 3.862 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
152 1 34 CYS H 1 34 CYS HB2 2.430 . 3.100 2.587 2.320 2.812 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
153 1 35 ASP H 1 35 ASP HA 2.970 2.200 3.740 2.816 2.768 2.877 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
154 1 35 ASP H 1 35 ASP HB2 2.330 . 3.090 2.041 1.937 2.253 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
155 1 38 TYR H 1 38 TYR HA 2.980 2.190 3.770 2.998 2.993 3.001 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
156 1 38 TYR H 1 38 TYR HB3 2.540 . 3.290 2.581 2.472 2.668 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
157 1 38 TYR H 1 38 TYR HB2 3.690 2.940 4.440 3.734 3.670 3.784 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
158 1 38 TYR H 1 38 TYR HD1 2.380 . 3.030 1.845 1.823 1.870 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
159 1 39 ILE H 1 39 ILE HA 2.980 2.190 3.770 2.976 2.966 2.993 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
160 1 39 ILE H 1 39 ILE QG 3.100 2.160 4.040 3.074 2.627 3.628 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
161 1 40 GLY H 1 40 GLY HA3 3.010 2.300 3.720 2.989 2.972 2.994 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
162 1 40 GLY H 1 40 GLY HA2 2.490 . 3.070 2.503 2.423 2.619 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
163 1 41 ALA H 1 41 ALA HA 2.960 2.230 3.700 2.917 2.827 2.959 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
164 1 41 ALA H 1 41 ALA MB 3.310 2.300 4.320 2.069 1.913 2.204 0.387 32 0 "[ . 1 . 2 . 3 . 4]" 1
165 1 42 ARG H 1 42 ARG HB3 3.560 3.030 4.090 3.424 3.061 3.671 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
166 1 42 ARG H 1 42 ARG HB2 2.440 . 2.950 2.212 2.041 2.506 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
167 1 43 CYS H 1 43 CYS HA 2.560 2.030 3.090 2.366 2.361 2.372 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
168 1 44 GLU H 1 44 GLU HA 2.980 2.190 3.770 2.986 2.962 3.005 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
169 1 45 ARG H 1 45 ARG HA 2.960 2.220 3.710 2.974 2.935 3.005 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
170 1 45 ARG H 1 45 ARG QG 3.580 . 5.160 3.349 2.066 4.083 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
171 1 46 VAL H 1 46 VAL HA 2.980 2.210 3.750 2.986 2.956 3.004 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
172 1 46 VAL H 1 46 VAL HB 2.750 2.200 3.300 3.109 2.557 3.321 0.021 1 0 "[ . 1 . 2 . 3 . 4]" 1
173 1 46 VAL H 1 46 VAL MG1 3.050 2.280 3.820 2.055 1.891 2.322 0.389 21 0 "[ . 1 . 2 . 3 . 4]" 1
174 1 46 VAL H 1 46 VAL MG2 3.810 2.760 4.860 3.836 3.723 3.951 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
175 1 47 ASP H 1 47 ASP HA 2.970 2.200 3.740 2.988 2.960 3.005 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
176 1 47 ASP H 1 47 ASP HB3 2.870 2.330 3.400 2.777 2.325 3.281 0.005 16 0 "[ . 1 . 2 . 3 . 4]" 1
177 1 47 ASP H 1 47 ASP HB2 2.580 2.040 3.130 2.589 2.227 2.919 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
178 1 48 LEU H 1 48 LEU QB 3.540 2.470 4.610 2.442 2.167 3.144 0.303 23 0 "[ . 1 . 2 . 3 . 4]" 1
179 1 48 LEU H 1 48 LEU MD1 4.580 3.160 6.000 4.007 2.980 4.704 0.180 10 0 "[ . 1 . 2 . 3 . 4]" 1
180 1 48 LEU H 1 48 LEU HG 3.590 2.700 4.470 4.003 2.645 4.514 0.055 15 0 "[ . 1 . 2 . 3 . 4]" 1
181 1 49 PHE H 1 49 PHE HA 2.960 2.220 3.710 2.897 2.756 2.958 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
182 1 49 PHE H 1 49 PHE HB3 3.570 3.030 4.110 3.297 3.021 3.580 0.009 11 0 "[ . 1 . 2 . 3 . 4]" 1
183 1 49 PHE H 1 49 PHE HB2 2.580 . 3.190 2.072 1.952 2.442 0.018 25 0 "[ . 1 . 2 . 3 . 4]" 1
184 1 50 TYR H 1 50 TYR HA 2.960 2.210 3.720 2.884 2.757 2.961 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
185 1 50 TYR H 1 50 TYR HB3 3.060 2.270 3.850 2.884 2.213 3.577 0.057 35 0 "[ . 1 . 2 . 3 . 4]" 1
186 1 50 TYR H 1 50 TYR HB2 2.920 2.180 3.660 2.542 2.135 3.530 0.045 8 0 "[ . 1 . 2 . 3 . 4]" 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 122
_Distance_constraint_stats_list.Viol_count 370
_Distance_constraint_stats_list.Viol_total 2153.285
_Distance_constraint_stats_list.Viol_max 0.596
_Distance_constraint_stats_list.Viol_rms 0.0593
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0110
_Distance_constraint_stats_list.Viol_average_violations_only 0.1455
_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 GLY 1.580 0.113 17 0 "[ . 1 . 2 . 3 . 4]"
1 4 HIS 1.820 0.169 27 0 "[ . 1 . 2 . 3 . 4]"
1 5 PHE 0.774 0.169 27 0 "[ . 1 . 2 . 3 . 4]"
1 6 SER 0.610 0.106 28 0 "[ . 1 . 2 . 3 . 4]"
1 7 ARG 1.656 0.297 13 0 "[ . 1 . 2 . 3 . 4]"
1 8 CYS 1.579 0.297 13 0 "[ . 1 . 2 . 3 . 4]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 11 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 12 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 14 HIS 0.235 0.038 32 0 "[ . 1 . 2 . 3 . 4]"
1 15 TYR 0.782 0.050 25 0 "[ . 1 . 2 . 3 . 4]"
1 16 CYS 0.573 0.050 25 0 "[ . 1 . 2 . 3 . 4]"
1 17 ILE 6.946 0.467 6 0 "[ . 1 . 2 . 3 . 4]"
1 18 LYS 6.921 0.467 6 0 "[ . 1 . 2 . 3 . 4]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 20 ARG 1.978 0.318 26 0 "[ . 1 . 2 . 3 . 4]"
1 21 CYS 2.285 0.318 26 0 "[ . 1 . 2 . 3 . 4]"
1 22 ARG 0.308 0.028 22 0 "[ . 1 . 2 . 3 . 4]"
1 23 PHE 0.046 0.008 12 0 "[ . 1 . 2 . 3 . 4]"
1 24 VAL 0.046 0.008 12 0 "[ . 1 . 2 . 3 . 4]"
1 25 VAL 16.288 0.596 29 10 "[ * * ** . -2 * . *+3 * . * 4]"
1 26 ALA 17.636 0.596 29 10 "[ * * ** . -2 * . *+3 * . * 4]"
1 27 GLU 1.347 0.282 16 0 "[ . 1 . 2 . 3 . 4]"
1 28 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 29 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 30 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 32 CYS 0.115 0.089 32 0 "[ . 1 . 2 . 3 . 4]"
1 33 VAL 4.069 0.377 21 0 "[ . 1 . 2 . 3 . 4]"
1 34 CYS 3.954 0.377 21 0 "[ . 1 . 2 . 3 . 4]"
1 35 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 37 GLY 0.070 0.025 32 0 "[ . 1 . 2 . 3 . 4]"
1 38 TYR 0.127 0.025 32 0 "[ . 1 . 2 . 3 . 4]"
1 39 ILE 2.982 0.327 39 0 "[ . 1 . 2 . 3 . 4]"
1 40 GLY 2.924 0.327 39 0 "[ . 1 . 2 . 3 . 4]"
1 41 ALA 0.214 0.139 2 0 "[ . 1 . 2 . 3 . 4]"
1 42 ARG 0.214 0.139 2 0 "[ . 1 . 2 . 3 . 4]"
1 43 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 44 GLU 0.065 0.033 15 0 "[ . 1 . 2 . 3 . 4]"
1 45 ARG 0.521 0.173 15 0 "[ . 1 . 2 . 3 . 4]"
1 46 VAL 13.314 0.421 32 0 "[ . 1 . 2 . 3 . 4]"
1 47 ASP 12.895 0.421 32 0 "[ . 1 . 2 . 3 . 4]"
1 48 LEU 1.339 0.339 3 0 "[ . 1 . 2 . 3 . 4]"
1 49 PHE 1.376 0.339 3 0 "[ . 1 . 2 . 3 . 4]"
1 50 TYR 0.074 0.057 36 0 "[ . 1 . 2 . 3 . 4]"
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 HIS HA 1 5 PHE QD 4.040 3.140 4.940 4.412 3.658 4.770 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
2 1 8 CYS HA 1 9 PRO QD 2.090 . 2.640 1.939 1.906 2.043 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
3 1 11 GLN QB 1 12 TYR QD 3.620 2.070 5.230 3.351 2.471 4.526 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
4 1 15 TYR HD1 1 16 CYS HB2 2.600 . 3.210 2.002 1.943 2.106 0.047 25 0 "[ . 1 . 2 . 3 . 4]" 2
5 1 15 TYR HD1 1 16 CYS HB3 4.060 3.460 4.660 3.539 3.490 3.652 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
6 1 23 PHE HD1 1 24 VAL HA 3.890 3.340 4.440 3.986 3.788 4.138 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
7 1 29 THR HA 1 30 PRO QD 2.090 . 2.640 2.052 1.939 2.173 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
8 1 34 CYS HB3 1 35 ASP HB2 3.650 2.100 5.190 4.260 3.979 4.499 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
9 1 35 ASP HA 1 36 GLU HA 4.420 3.900 4.940 4.500 4.470 4.527 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
10 1 3 GLY QA 1 4 HIS H 3.210 2.270 4.150 2.305 2.157 2.811 0.113 17 0 "[ . 1 . 2 . 3 . 4]" 2
11 1 4 HIS HA 1 5 PHE H 2.500 . 3.110 2.532 2.275 3.279 0.169 27 0 "[ . 1 . 2 . 3 . 4]" 2
12 1 4 HIS H 1 5 PHE H 2.990 2.420 3.570 3.218 2.584 3.642 0.072 27 0 "[ . 1 . 2 . 3 . 4]" 2
13 1 5 PHE HA 1 6 SER H 2.570 . 3.220 2.968 2.864 3.186 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
14 1 5 PHE HB3 1 6 SER H 2.550 . 3.140 1.967 1.854 2.109 0.106 28 0 "[ . 1 . 2 . 3 . 4]" 2
15 1 5 PHE HB2 1 6 SER H 2.060 . 2.730 2.559 2.287 2.752 0.022 28 0 "[ . 1 . 2 . 3 . 4]" 2
16 1 5 PHE QD 1 6 SER H 4.000 2.990 5.010 3.991 3.845 4.098 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
17 1 6 SER HA 1 7 ARG H 2.720 2.200 3.240 2.238 2.206 2.417 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
18 1 6 SER HB3 1 7 ARG H 3.150 2.600 3.690 3.420 2.839 3.679 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
19 1 6 SER HB2 1 7 ARG H 3.860 3.300 4.420 4.240 3.403 4.454 0.034 28 0 "[ . 1 . 2 . 3 . 4]" 2
20 1 7 ARG HA 1 8 CYS H 2.210 . 2.720 2.260 2.208 2.445 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
21 1 7 ARG QB 1 8 CYS H 3.970 3.070 4.880 3.411 2.773 3.952 0.297 13 0 "[ . 1 . 2 . 3 . 4]" 2
22 1 7 ARG H 1 8 CYS H 4.020 3.140 4.900 4.545 4.261 4.660 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
23 1 11 GLN H 1 12 TYR H 2.750 . 3.550 2.678 2.614 2.794 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
24 1 12 TYR H 1 13 LYS H 2.530 . 3.220 2.193 1.941 2.554 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
25 1 11 GLN HA 1 12 TYR H 3.590 2.960 4.220 3.470 3.380 3.582 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
26 1 11 GLN QB 1 12 TYR H 3.460 2.270 4.650 3.003 2.475 3.703 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
27 1 12 TYR HA 1 13 LYS H 3.540 2.640 4.440 3.279 3.108 3.414 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
28 1 13 LYS QB 1 14 HIS H 4.200 2.270 6.130 3.902 3.825 3.991 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
29 1 13 LYS HA 1 14 HIS H 2.740 2.100 3.370 2.758 2.499 2.909 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
30 1 13 LYS H 1 14 HIS H 3.440 2.800 4.080 3.402 3.137 3.894 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
31 1 14 HIS H 1 15 TYR H 2.580 . 3.260 2.314 2.270 2.349 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
32 1 14 HIS HA 1 15 TYR H 3.250 2.420 4.080 3.437 3.401 3.493 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
33 1 14 HIS HB3 1 15 TYR H 3.350 2.810 3.890 3.801 3.481 3.928 0.038 32 0 "[ . 1 . 2 . 3 . 4]" 2
34 1 15 TYR HA 1 16 CYS H 3.560 3.010 4.100 3.329 3.286 3.410 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
35 1 15 TYR HB3 1 16 CYS H 4.470 3.950 4.990 4.400 4.311 4.462 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
36 1 15 TYR HB2 1 16 CYS H 3.670 3.090 4.250 4.209 4.075 4.261 0.011 24 0 "[ . 1 . 2 . 3 . 4]" 2
37 1 15 TYR HD1 1 16 CYS H 2.580 2.010 3.150 3.131 2.841 3.200 0.050 25 0 "[ . 1 . 2 . 3 . 4]" 2
38 1 15 TYR H 1 16 CYS H 2.390 . 2.910 2.395 2.317 2.490 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
39 1 16 CYS HA 1 17 ILE H 2.300 . 2.890 2.255 2.214 2.449 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
40 1 16 CYS HB3 1 17 ILE H 3.880 3.320 4.430 3.804 3.306 4.253 0.014 32 0 "[ . 1 . 2 . 3 . 4]" 2
41 1 16 CYS HB2 1 17 ILE H 4.530 3.950 5.110 4.554 4.363 4.627 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
42 1 17 ILE H 1 18 LYS H 3.240 2.700 3.780 2.945 2.694 3.359 0.006 26 0 "[ . 1 . 2 . 3 . 4]" 2
43 1 17 ILE HA 1 18 LYS H 3.590 3.070 4.110 3.579 3.545 3.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
44 1 17 ILE MG 1 18 LYS H 3.540 2.770 4.310 2.716 2.303 3.353 0.467 6 0 "[ . 1 . 2 . 3 . 4]" 2
45 1 18 LYS HA 1 19 GLY H 2.720 2.100 3.340 2.648 2.471 2.906 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
46 1 19 GLY HA3 1 20 ARG H 3.090 2.590 3.680 2.948 2.605 3.162 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
47 1 19 GLY HA2 1 20 ARG H 2.360 . 2.880 2.339 2.219 2.613 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
48 1 20 ARG HA 1 21 CYS H 2.500 . 3.080 2.305 2.205 2.627 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
49 1 20 ARG QB 1 21 CYS H 3.710 2.560 4.860 3.135 2.259 3.881 0.301 16 0 "[ . 1 . 2 . 3 . 4]" 2
50 1 20 ARG QG 1 21 CYS H 4.000 2.900 5.100 3.743 2.582 4.454 0.318 26 0 "[ . 1 . 2 . 3 . 4]" 2
51 1 21 CYS HA 1 22 ARG H 2.350 . 2.850 2.221 2.198 2.346 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
52 1 21 CYS HB3 1 22 ARG H 3.760 3.170 4.350 4.299 3.979 4.378 0.028 22 0 "[ . 1 . 2 . 3 . 4]" 2
53 1 22 ARG HA 1 23 PHE H 2.220 . 2.740 2.236 2.208 2.398 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
54 1 23 PHE HA 1 24 VAL H 2.240 . 2.770 2.230 2.205 2.264 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
55 1 23 PHE HD1 1 24 VAL H 3.440 2.870 4.010 2.980 2.862 3.218 0.008 12 0 "[ . 1 . 2 . 3 . 4]" 2
56 1 24 VAL HA 1 25 VAL H 2.280 . 2.790 2.207 2.199 2.217 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
57 1 26 ALA H 1 27 GLU H 2.860 . 3.730 3.016 2.875 3.247 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
58 1 25 VAL HA 1 26 ALA H 3.680 3.140 4.220 3.597 3.584 3.603 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
59 1 25 VAL MG1 1 26 ALA H 4.330 3.500 5.160 3.093 2.904 3.284 0.596 29 10 "[ * * ** . -2 * . *+3 * . * 4]" 2
60 1 25 VAL H 1 26 ALA H 2.690 2.180 3.200 2.797 2.639 2.953 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
61 1 26 ALA MB 1 27 GLU H 2.970 2.240 3.700 2.345 1.958 2.684 0.282 16 0 "[ . 1 . 2 . 3 . 4]" 2
62 1 26 ALA HA 1 27 GLU H 3.590 3.020 4.160 3.560 3.504 3.584 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
63 1 27 GLU HA 1 28 GLN H 2.450 . 3.000 2.330 2.283 2.498 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
64 1 27 GLU H 1 28 GLN H 3.600 3.060 4.140 3.896 3.594 4.077 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
65 1 28 GLN H 1 29 THR H 4.250 3.710 4.790 4.197 4.167 4.224 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
66 1 28 GLN HA 1 29 THR H 2.340 . 2.880 2.333 2.324 2.345 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
67 1 30 PRO HA 1 31 SER H 2.380 . 2.930 2.343 2.224 2.532 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
68 1 31 SER HA 1 32 CYS H 2.310 . 2.810 2.244 2.214 2.319 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
69 1 31 SER QB 1 32 CYS H 3.350 2.460 4.230 3.465 2.863 3.777 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
70 1 32 CYS HA 1 33 VAL H 2.130 . 2.660 2.238 2.199 2.333 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
71 1 32 CYS HB2 1 33 VAL H 3.500 2.700 4.290 3.638 2.854 4.379 0.089 32 0 "[ . 1 . 2 . 3 . 4]" 2
72 1 32 CYS H 1 33 VAL H 4.360 3.270 5.450 4.359 3.971 4.623 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
73 1 34 CYS H 1 35 ASP H 4.630 4.100 5.170 4.583 4.473 4.666 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
74 1 33 VAL HA 1 34 CYS H 2.470 . 2.940 2.286 2.209 2.498 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
75 1 33 VAL MG1 1 34 CYS H 3.250 2.220 4.290 2.473 1.843 3.213 0.377 21 0 "[ . 1 . 2 . 3 . 4]" 2
76 1 34 CYS HA 1 35 ASP H 2.320 . 2.840 2.389 2.278 2.451 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
77 1 34 CYS HB3 1 35 ASP H 2.960 2.390 3.530 2.806 2.596 3.098 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
78 1 34 CYS HB2 1 35 ASP H 4.080 3.500 4.660 3.663 3.506 4.154 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
79 1 35 ASP H 1 36 GLU H 4.690 4.150 5.230 4.551 4.493 4.604 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
80 1 35 ASP HA 1 36 GLU H 2.220 . 2.740 2.215 2.205 2.226 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
81 1 35 ASP HB3 1 36 GLU H 3.600 2.750 4.450 3.721 3.564 4.010 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
82 1 37 GLY H 1 38 TYR HD1 3.280 . 4.630 4.502 4.193 4.655 0.025 32 0 "[ . 1 . 2 . 3 . 4]" 2
83 1 37 GLY H 1 38 TYR H 2.960 2.460 3.470 3.242 3.012 3.399 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
84 1 37 GLY QA 1 38 TYR H 3.440 2.380 4.500 2.699 2.631 2.777 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
85 1 38 TYR HA 1 39 ILE H 2.540 . 3.090 2.497 2.383 2.582 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
86 1 38 TYR HB3 1 39 ILE H 3.930 3.400 4.450 4.057 3.948 4.190 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
87 1 38 TYR HB2 1 39 ILE H 2.680 2.090 3.270 2.801 2.677 2.972 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
88 1 38 TYR HD2 1 39 ILE H 3.800 3.280 4.320 3.399 3.260 3.676 0.020 18 0 "[ . 1 . 2 . 3 . 4]" 2
89 1 39 ILE HA 1 40 GLY H 2.330 . 2.860 2.311 2.215 2.500 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
90 1 39 ILE HB 1 40 GLY H 4.080 3.500 4.660 4.015 3.549 4.386 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
91 1 39 ILE QG 1 40 GLY H 4.090 3.060 5.130 4.135 3.736 4.586 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
92 1 39 ILE MG 1 40 GLY H 3.210 2.160 4.270 2.239 1.833 3.058 0.327 39 0 "[ . 1 . 2 . 3 . 4]" 2
93 1 40 GLY HA3 1 41 ALA H 3.050 2.490 3.610 2.860 2.659 3.128 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
94 1 40 GLY HA2 1 41 ALA H 2.500 . 3.030 2.397 2.232 2.565 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
95 1 40 GLY H 1 41 ALA H 4.070 3.550 4.580 4.289 3.969 4.469 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
96 1 41 ALA H 1 42 ARG H 2.560 2.050 3.070 2.532 2.341 2.921 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
97 1 41 ALA HA 1 42 ARG H 3.500 3.000 4.000 3.562 3.432 3.590 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
98 1 41 ALA MB 1 42 ARG H 3.420 2.290 4.550 2.513 2.151 3.004 0.139 2 0 "[ . 1 . 2 . 3 . 4]" 2
99 1 42 ARG H 1 43 CYS HA 4.190 3.100 5.270 4.803 4.474 4.931 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
100 1 42 ARG H 1 43 CYS H 2.650 2.150 3.240 2.564 2.201 2.744 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
101 1 42 ARG HA 1 43 CYS H 3.200 2.680 3.720 3.192 3.061 3.325 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
102 1 43 CYS HA 1 44 GLU H 2.800 2.270 3.320 2.751 2.432 3.037 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
103 1 43 CYS H 1 44 GLU H 2.880 2.330 3.420 2.800 2.584 3.211 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
104 1 44 GLU H 1 45 ARG H 2.350 . 2.910 2.161 1.943 2.316 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
105 1 44 GLU HA 1 45 ARG H 3.510 2.970 4.050 3.515 3.328 3.594 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
106 1 44 GLU QG 1 45 ARG H 3.390 . 4.870 3.642 1.877 4.361 0.033 15 0 "[ . 1 . 2 . 3 . 4]" 2
107 1 45 ARG QB 1 46 VAL H 4.080 2.220 5.950 2.854 2.293 3.974 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
108 1 45 ARG HA 1 46 VAL H 2.370 . 2.950 2.427 2.221 2.612 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
109 1 45 ARG QG 1 46 VAL H 3.670 2.540 4.800 3.244 2.367 4.269 0.173 15 0 "[ . 1 . 2 . 3 . 4]" 2
110 1 46 VAL H 1 47 ASP H 4.340 3.660 5.020 4.469 4.356 4.638 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
111 1 47 ASP H 1 48 LEU H 3.230 2.670 3.790 3.113 2.655 3.798 0.015 13 0 "[ . 1 . 2 . 3 . 4]" 2
112 1 46 VAL HA 1 47 ASP H 2.340 . 2.860 2.337 2.245 2.414 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
113 1 46 VAL HB 1 47 ASP H 3.250 2.420 4.080 4.050 3.924 4.102 0.022 1 0 "[ . 1 . 2 . 3 . 4]" 2
114 1 46 VAL MG2 1 47 ASP H 3.590 2.440 4.740 2.121 2.019 2.420 0.421 32 0 "[ . 1 . 2 . 3 . 4]" 2
115 1 47 ASP HA 1 48 LEU H 3.020 2.400 3.640 2.888 2.407 3.590 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
116 1 47 ASP HB2 1 48 LEU H 4.010 2.920 5.100 4.349 3.368 4.694 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
117 1 48 LEU HA 1 49 PHE H 2.850 2.140 3.560 2.812 2.212 3.584 0.024 19 0 "[ . 1 . 2 . 3 . 4]" 2
118 1 48 LEU MD2 1 49 PHE H 4.380 2.960 5.800 3.746 2.621 4.775 0.339 3 0 "[ . 1 . 2 . 3 . 4]" 2
119 1 49 PHE H 1 50 TYR H 3.170 2.360 3.980 2.750 2.352 3.254 0.008 34 0 "[ . 1 . 2 . 3 . 4]" 2
120 1 49 PHE HA 1 50 TYR H 3.580 . 5.280 3.465 2.949 3.595 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
121 1 49 PHE HB2 1 50 TYR H 3.190 2.370 4.010 3.155 2.418 4.067 0.057 36 0 "[ . 1 . 2 . 3 . 4]" 2
122 1 49 PHE HB3 1 50 TYR H 3.600 2.080 5.120 3.100 2.077 4.518 0.003 35 0 "[ . 1 . 2 . 3 . 4]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 72
_Distance_constraint_stats_list.Viol_count 245
_Distance_constraint_stats_list.Viol_total 678.759
_Distance_constraint_stats_list.Viol_max 0.446
_Distance_constraint_stats_list.Viol_rms 0.0317
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.0693
_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 5 PHE 4.428 0.300 12 0 "[ . 1 . 2 . 3 . 4]"
1 6 SER 0.014 0.007 12 0 "[ . 1 . 2 . 3 . 4]"
1 7 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 8 CYS 0.110 0.016 37 0 "[ . 1 . 2 . 3 . 4]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 15 TYR 0.501 0.053 25 0 "[ . 1 . 2 . 3 . 4]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 17 ILE 0.170 0.135 20 0 "[ . 1 . 2 . 3 . 4]"
1 18 LYS 6.789 0.327 18 0 "[ . 1 . 2 . 3 . 4]"
1 19 GLY 0.158 0.026 7 0 "[ . 1 . 2 . 3 . 4]"
1 20 ARG 0.128 0.018 8 0 "[ . 1 . 2 . 3 . 4]"
1 21 CYS 0.086 0.017 35 0 "[ . 1 . 2 . 3 . 4]"
1 22 ARG 0.167 0.026 12 0 "[ . 1 . 2 . 3 . 4]"
1 23 PHE 0.179 0.024 25 0 "[ . 1 . 2 . 3 . 4]"
1 24 VAL 8.253 0.304 34 0 "[ . 1 . 2 . 3 . 4]"
1 25 VAL 0.017 0.010 36 0 "[ . 1 . 2 . 3 . 4]"
1 28 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 29 THR 3.741 0.304 34 0 "[ . 1 . 2 . 3 . 4]"
1 30 PRO 0.135 0.021 21 0 "[ . 1 . 2 . 3 . 4]"
1 31 SER 0.121 0.023 13 0 "[ . 1 . 2 . 3 . 4]"
1 32 CYS 0.341 0.053 25 0 "[ . 1 . 2 . 3 . 4]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 34 CYS 0.009 0.009 36 0 "[ . 1 . 2 . 3 . 4]"
1 35 ASP 0.018 0.018 8 0 "[ . 1 . 2 . 3 . 4]"
1 38 TYR 7.029 0.327 18 0 "[ . 1 . 2 . 3 . 4]"
1 39 ILE 0.549 0.446 32 0 "[ . 1 . 2 . 3 . 4]"
1 42 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 43 CYS 0.189 0.028 18 0 "[ . 1 . 2 . 3 . 4]"
1 44 GLU 0.170 0.135 20 0 "[ . 1 . 2 . 3 . 4]"
1 45 ARG 0.074 0.025 27 0 "[ . 1 . 2 . 3 . 4]"
1 46 VAL 0.016 0.012 34 0 "[ . 1 . 2 . 3 . 4]"
1 47 ASP 0.545 0.446 32 0 "[ . 1 . 2 . 3 . 4]"
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 5 PHE QE 1 24 VAL QG 3.350 . 5.000 2.266 1.893 2.707 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
2 1 5 PHE QE 1 24 VAL HA 3.440 . 4.880 4.682 4.248 4.830 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
3 1 5 PHE HA 1 24 VAL HA 3.710 3.090 4.330 3.770 3.191 4.283 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
4 1 5 PHE QD 1 24 VAL HA 2.850 2.330 3.370 2.744 2.424 2.985 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
5 1 5 PHE QD 1 24 VAL QG 2.910 2.020 3.910 1.974 1.720 2.401 0.300 12 0 "[ . 1 . 2 . 3 . 4]" 3
6 1 7 ARG HA 1 22 ARG QG 3.640 2.020 5.260 3.557 2.574 4.576 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
7 1 15 TYR HE1 1 21 CYS HB3 2.400 . 2.960 2.761 2.131 2.977 0.017 35 0 "[ . 1 . 2 . 3 . 4]" 3
8 1 15 TYR HE2 1 23 PHE HD2 4.240 3.550 4.930 4.859 4.451 4.954 0.024 25 0 "[ . 1 . 2 . 3 . 4]" 3
9 1 15 TYR HD1 1 32 CYS HB2 2.770 . 3.640 3.549 3.114 3.693 0.053 25 0 "[ . 1 . 2 . 3 . 4]" 3
10 1 19 GLY HA2 1 35 ASP HB2 3.880 3.200 4.570 3.872 3.238 4.482 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
11 1 8 CYS HB3 1 20 ARG HA 3.690 2.130 5.250 5.187 4.637 5.265 0.015 5 0 "[ . 1 . 2 . 3 . 4]" 3
12 1 8 CYS HB2 1 20 ARG HA 4.390 3.330 5.450 5.076 4.124 5.466 0.016 37 0 "[ . 1 . 2 . 3 . 4]" 3
13 1 21 CYS HB2 1 32 CYS HB2 3.470 2.010 4.930 3.105 2.465 3.755 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
14 1 23 PHE HA 1 30 PRO HA 2.380 . 2.930 2.114 1.885 2.412 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
15 1 23 PHE HD2 1 30 PRO HB3 2.880 2.340 3.430 3.358 3.178 3.440 0.010 24 0 "[ . 1 . 2 . 3 . 4]" 3
16 1 23 PHE HD2 1 30 PRO HA 3.580 2.840 4.330 3.895 3.591 4.128 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
17 1 23 PHE HE1 1 28 GLN HA 2.980 . 4.010 3.180 2.707 3.588 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
18 1 5 PHE HB2 1 24 VAL HA 3.570 2.060 5.070 4.521 3.374 5.081 0.011 13 0 "[ . 1 . 2 . 3 . 4]" 3
19 1 21 CYS HA 1 32 CYS HA 2.140 . 2.650 2.072 1.854 2.656 0.006 34 0 "[ . 1 . 2 . 3 . 4]" 3
20 1 19 GLY HA3 1 34 CYS HA 2.080 . 2.670 1.928 1.851 2.295 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
21 1 19 GLY HA2 1 34 CYS HA 2.060 . 2.630 2.224 1.857 2.639 0.009 36 0 "[ . 1 . 2 . 3 . 4]" 3
22 1 18 LYS QG 1 38 TYR HA 3.920 2.770 5.070 4.310 3.712 4.534 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
23 1 38 TYR HA 1 46 VAL HA 2.250 . 2.760 2.199 1.884 2.670 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
24 1 38 TYR HD2 1 43 CYS HA 2.080 . 2.610 1.950 1.845 2.298 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
25 1 38 TYR HD2 1 43 CYS HB3 2.090 . 2.590 2.438 1.931 2.609 0.019 22 0 "[ . 1 . 2 . 3 . 4]" 3
26 1 18 LYS QB 1 38 TYR HD2 3.980 2.820 5.140 4.359 2.493 4.610 0.327 18 0 "[ . 1 . 2 . 3 . 4]" 3
27 1 18 LYS QD 1 38 TYR HD2 3.610 2.570 4.650 2.965 2.464 4.169 0.106 9 0 "[ . 1 . 2 . 3 . 4]" 3
28 1 18 LYS QG 1 38 TYR HD2 3.710 2.640 4.790 2.693 2.342 4.291 0.298 30 0 "[ . 1 . 2 . 3 . 4]" 3
29 1 34 CYS HB3 1 38 TYR HE2 2.670 . 3.470 2.783 2.557 3.246 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
30 1 38 TYR HE2 1 43 CYS HA 2.580 2.080 3.080 2.385 2.079 2.996 0.001 22 0 "[ . 1 . 2 . 3 . 4]" 3
31 1 19 GLY HA3 1 38 TYR HE2 4.600 3.570 5.630 5.480 5.167 5.656 0.026 7 0 "[ . 1 . 2 . 3 . 4]" 3
32 1 34 CYS HB3 1 38 TYR HE1 3.730 2.970 4.490 4.183 3.376 4.459 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
33 1 34 CYS HB3 1 38 TYR HD2 3.330 2.570 4.090 2.983 2.725 3.420 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
34 1 16 CYS HA 1 42 ARG HA 3.860 3.110 4.610 3.729 3.242 4.233 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
35 1 17 ILE HB 1 43 CYS HB2 3.260 . 4.630 2.785 1.996 3.512 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
36 1 17 ILE HB 1 44 GLU HA 2.920 2.350 3.480 3.067 2.672 3.378 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
37 1 17 ILE MG 1 44 GLU HA 3.560 . 5.200 3.110 2.158 3.911 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
38 1 17 ILE MD 1 44 GLU HA 4.160 2.230 6.080 3.796 2.095 5.034 0.135 20 0 "[ . 1 . 2 . 3 . 4]" 3
39 1 6 SER H 1 23 PHE H 4.300 3.290 5.310 3.691 3.283 4.096 0.007 12 0 "[ . 1 . 2 . 3 . 4]" 3
40 1 6 SER H 1 22 ARG HA 4.200 3.190 5.210 4.536 3.901 5.161 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
41 1 17 ILE H 1 43 CYS HB2 2.410 . 3.130 2.058 1.853 2.496 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
42 1 18 LYS H 1 43 CYS HB3 3.140 2.290 3.990 2.617 2.262 3.126 0.028 18 0 "[ . 1 . 2 . 3 . 4]" 3
43 1 18 LYS H 1 43 CYS HB2 2.140 . 2.990 2.375 1.850 2.745 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
44 1 20 ARG H 1 34 CYS HA 3.060 2.490 3.630 3.082 2.565 3.625 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
45 1 20 ARG H 1 33 VAL HB 3.590 2.890 4.290 3.763 2.979 4.221 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
46 1 13 LYS QG 1 21 CYS H 3.730 2.080 5.380 3.957 3.344 4.653 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
47 1 22 ARG H 1 32 CYS HA 3.050 2.530 3.580 3.411 3.117 3.606 0.026 12 0 "[ . 1 . 2 . 3 . 4]" 3
48 1 22 ARG H 1 31 SER H 3.570 3.040 4.100 3.942 3.568 4.123 0.023 13 0 "[ . 1 . 2 . 3 . 4]" 3
49 1 24 VAL H 1 29 THR MG 3.210 . 4.660 3.754 2.281 3.888 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
50 1 24 VAL H 1 30 PRO HA 3.680 3.140 4.230 3.256 3.119 3.682 0.021 21 0 "[ . 1 . 2 . 3 . 4]" 3
51 1 24 VAL H 1 29 THR H 2.670 2.080 3.250 3.081 2.787 3.251 0.001 4 0 "[ . 1 . 2 . 3 . 4]" 3
52 1 5 PHE HA 1 25 VAL H 4.550 3.810 5.290 4.203 3.800 4.975 0.010 36 0 "[ . 1 . 2 . 3 . 4]" 3
53 1 24 VAL QG 1 28 GLN H 4.670 3.180 6.170 4.472 4.065 4.924 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
54 1 24 VAL HB 1 29 THR H 2.470 . 3.160 2.451 2.173 2.815 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
55 1 24 VAL QG 1 29 THR H 4.710 3.420 5.900 3.336 3.116 3.589 0.304 34 0 "[ . 1 . 2 . 3 . 4]" 3
56 1 23 PHE HA 1 31 SER H 3.190 2.630 3.750 3.025 2.647 3.350 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
57 1 22 ARG QB 1 31 SER H 4.050 2.210 5.890 3.887 3.591 4.224 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
58 1 21 CYS HA 1 33 VAL H 2.440 . 2.960 2.322 1.960 2.927 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
59 1 20 ARG H 1 33 VAL H 3.630 . 5.520 4.144 3.432 4.724 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
60 1 19 GLY HA3 1 35 ASP H 3.480 2.740 4.220 3.263 2.803 3.762 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
61 1 19 GLY HA2 1 35 ASP H 2.480 . 3.220 2.407 2.050 2.893 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
62 1 20 ARG H 1 35 ASP H 3.940 3.160 4.720 4.215 3.764 4.738 0.018 8 0 "[ . 1 . 2 . 3 . 4]" 3
63 1 39 ILE H 1 43 CYS HA 3.810 2.740 4.880 4.083 3.688 4.380 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
64 1 39 ILE H 1 47 ASP HB2 4.290 3.410 5.170 4.847 4.264 5.178 0.008 21 0 "[ . 1 . 2 . 3 . 4]" 3
65 1 39 ILE H 1 45 ARG H 3.090 2.290 3.890 3.785 3.434 3.915 0.025 27 0 "[ . 1 . 2 . 3 . 4]" 3
66 1 39 ILE H 1 46 VAL HA 3.120 2.470 3.760 2.859 2.458 3.407 0.012 34 0 "[ . 1 . 2 . 3 . 4]" 3
67 1 18 LYS QD 1 44 GLU H 4.420 2.340 6.500 3.765 3.112 4.816 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
68 1 17 ILE HB 1 44 GLU H 4.490 3.610 5.370 4.597 3.896 5.094 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
69 1 18 LYS QD 1 45 ARG H 3.420 2.420 4.420 3.381 2.809 3.863 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
70 1 39 ILE HB 1 45 ARG H 3.940 3.220 4.660 4.315 3.784 4.626 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
71 1 39 ILE MD 1 47 ASP H 3.950 2.640 5.250 3.826 2.194 4.376 0.446 32 0 "[ . 1 . 2 . 3 . 4]" 3
72 1 38 TYR HA 1 47 ASP H 2.280 . 2.830 2.731 2.283 2.863 0.033 1 0 "[ . 1 . 2 . 3 . 4]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 202.722
_Distance_constraint_stats_list.Viol_max 0.270
_Distance_constraint_stats_list.Viol_rms 0.0305
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0939
_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 8 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 11 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 12 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 14 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 15 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 23 PHE 0.523 0.167 10 0 "[ . 1 . 2 . 3 . 4]"
1 24 VAL 2.470 0.213 33 0 "[ . 1 . 2 . 3 . 4]"
1 25 VAL 0.530 0.167 10 0 "[ . 1 . 2 . 3 . 4]"
1 27 GLU 2.470 0.213 33 0 "[ . 1 . 2 . 3 . 4]"
1 28 GLN 0.007 0.007 18 0 "[ . 1 . 2 . 3 . 4]"
1 29 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 35 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 38 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 40 GLY 0.012 0.007 18 0 "[ . 1 . 2 . 3 . 4]"
1 42 ARG 0.012 0.007 18 0 "[ . 1 . 2 . 3 . 4]"
1 46 VAL 2.057 0.270 21 0 "[ . 1 . 2 . 3 . 4]"
1 48 LEU 2.057 0.270 21 0 "[ . 1 . 2 . 3 . 4]"
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 CYS HB3 1 12 TYR QB 3.520 2.040 5.000 3.708 2.730 4.463 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
2 1 9 PRO QD 1 12 TYR QB 2.810 . 3.920 2.344 1.806 2.901 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
3 1 11 GLN H 1 13 LYS H 4.000 2.860 5.130 4.014 3.843 4.204 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
4 1 9 PRO HB2 1 12 TYR QD 3.350 . 4.750 4.366 3.663 4.656 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
5 1 10 LYS HA 1 13 LYS H 3.520 2.800 4.240 3.123 2.824 3.364 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
6 1 12 TYR QD 1 14 HIS H 4.360 3.570 5.060 4.768 4.316 4.987 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
7 1 13 LYS HA 1 15 TYR H 3.110 2.540 3.680 3.248 3.144 3.476 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
8 1 14 HIS HA 1 16 CYS H 4.010 3.340 4.680 3.576 3.492 3.654 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
9 1 23 PHE HE1 1 25 VAL HA 3.190 2.570 3.810 3.716 3.304 3.824 0.014 32 0 "[ . 1 . 2 . 3 . 4]" 4
10 1 23 PHE HD1 1 25 VAL HB 4.440 3.000 5.880 5.611 5.358 5.834 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
11 1 23 PHE HD1 1 25 VAL HA 3.120 2.620 3.620 3.529 3.385 3.629 0.009 19 0 "[ . 1 . 2 . 3 . 4]" 4
12 1 23 PHE HD1 1 25 VAL MG2 4.390 3.050 5.740 3.191 2.883 3.385 0.167 10 0 "[ . 1 . 2 . 3 . 4]" 4
13 1 24 VAL QG 1 27 GLU H 2.790 2.020 3.570 1.996 1.807 2.294 0.213 33 0 "[ . 1 . 2 . 3 . 4]" 4
14 1 25 VAL HA 1 28 GLN H 4.420 3.660 5.190 4.931 4.439 5.197 0.007 18 0 "[ . 1 . 2 . 3 . 4]" 4
15 1 29 THR MG 1 31 SER H 4.230 2.640 5.820 3.569 3.126 4.493 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
16 1 29 THR MG 1 31 SER QB 4.070 2.190 5.950 3.029 2.488 3.784 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
17 1 36 GLU HA 1 38 TYR HD1 3.890 2.840 4.940 3.579 3.172 3.856 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
18 1 36 GLU HA 1 38 TYR H 3.560 3.020 4.110 3.791 3.556 4.018 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
19 1 35 ASP HB2 1 38 TYR HD2 4.150 3.140 5.160 4.264 3.835 5.147 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
20 1 40 GLY HA2 1 42 ARG H 4.230 3.200 5.260 4.416 3.832 4.749 . 0 0 "[ . 1 . 2 . 3 . 4]" 4
21 1 40 GLY HA3 1 42 ARG H 3.530 3.000 4.060 3.816 3.200 4.067 0.007 18 0 "[ . 1 . 2 . 3 . 4]" 4
22 1 46 VAL MG2 1 48 LEU H 3.560 2.130 5.000 2.555 1.860 3.834 0.270 21 0 "[ . 1 . 2 . 3 . 4]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 36
_Distance_constraint_stats_list.Viol_count 453
_Distance_constraint_stats_list.Viol_total 576.900
_Distance_constraint_stats_list.Viol_max 0.142
_Distance_constraint_stats_list.Viol_rms 0.0232
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0100
_Distance_constraint_stats_list.Viol_average_violations_only 0.0318
_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 6 SER 0.315 0.021 1 0 "[ . 1 . 2 . 3 . 4]"
1 8 CYS 0.024 0.008 3 0 "[ . 1 . 2 . 3 . 4]"
1 9 PRO 0.035 0.010 14 0 "[ . 1 . 2 . 3 . 4]"
1 10 LYS 0.108 0.018 38 0 "[ . 1 . 2 . 3 . 4]"
1 12 TYR 0.035 0.010 14 0 "[ . 1 . 2 . 3 . 4]"
1 13 LYS 5.421 0.142 38 0 "[ . 1 . 2 . 3 . 4]"
1 16 CYS 5.314 0.142 38 0 "[ . 1 . 2 . 3 . 4]"
1 17 ILE 0.574 0.037 7 0 "[ . 1 . 2 . 3 . 4]"
1 18 LYS 1.707 0.066 32 0 "[ . 1 . 2 . 3 . 4]"
1 20 ARG 0.872 0.036 24 0 "[ . 1 . 2 . 3 . 4]"
1 21 CYS 0.024 0.008 3 0 "[ . 1 . 2 . 3 . 4]"
1 22 ARG 0.090 0.018 32 0 "[ . 1 . 2 . 3 . 4]"
1 23 PHE 0.315 0.021 1 0 "[ . 1 . 2 . 3 . 4]"
1 24 VAL 4.238 0.103 8 0 "[ . 1 . 2 . 3 . 4]"
1 29 THR 4.238 0.103 8 0 "[ . 1 . 2 . 3 . 4]"
1 31 SER 0.090 0.018 32 0 "[ . 1 . 2 . 3 . 4]"
1 33 VAL 0.872 0.036 24 0 "[ . 1 . 2 . 3 . 4]"
1 35 ASP 1.770 0.066 32 0 "[ . 1 . 2 . 3 . 4]"
1 37 GLY 0.084 0.022 21 0 "[ . 1 . 2 . 3 . 4]"
1 38 TYR 0.607 0.046 1 0 "[ . 1 . 2 . 3 . 4]"
1 39 ILE 0.456 0.065 32 0 "[ . 1 . 2 . 3 . 4]"
1 42 ARG 0.574 0.037 7 0 "[ . 1 . 2 . 3 . 4]"
1 43 CYS 0.544 0.049 5 0 "[ . 1 . 2 . 3 . 4]"
1 45 ARG 0.456 0.065 32 0 "[ . 1 . 2 . 3 . 4]"
1 47 ASP 0.084 0.022 21 0 "[ . 1 . 2 . 3 . 4]"
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 CYS N 1 21 CYS O 3.000 2.700 3.300 3.036 2.854 3.165 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
2 1 8 CYS H 1 21 CYS O 2.000 . 2.200 2.151 2.090 2.208 0.008 3 0 "[ . 1 . 2 . 3 . 4]" 5
3 1 9 PRO O 1 12 TYR N 3.000 2.700 3.300 3.031 2.831 3.150 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
4 1 9 PRO O 1 12 TYR H 2.000 . 2.200 2.159 2.100 2.210 0.010 14 0 "[ . 1 . 2 . 3 . 4]" 5
5 1 10 LYS O 1 13 LYS N 3.000 2.700 3.300 3.090 2.875 3.177 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
6 1 10 LYS O 1 13 LYS H 2.000 . 2.200 2.181 2.100 2.218 0.018 38 0 "[ . 1 . 2 . 3 . 4]" 5
7 1 13 LYS O 1 16 CYS N 3.000 2.500 3.500 3.528 3.514 3.541 0.041 38 0 "[ . 1 . 2 . 3 . 4]" 5
8 1 13 LYS O 1 16 CYS H 2.000 . 2.500 2.605 2.591 2.642 0.142 38 0 "[ . 1 . 2 . 3 . 4]" 5
9 1 17 ILE N 1 42 ARG O 3.000 2.700 3.300 3.152 3.087 3.208 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
10 1 17 ILE H 1 42 ARG O 2.000 . 2.200 2.207 2.136 2.237 0.037 7 0 "[ . 1 . 2 . 3 . 4]" 5
11 1 18 LYS N 1 43 CYS O 3.000 2.700 3.300 3.133 2.897 3.229 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
12 1 18 LYS H 1 43 CYS O 2.000 . 2.200 2.194 2.085 2.249 0.049 5 0 "[ . 1 . 2 . 3 . 4]" 5
13 1 22 ARG N 1 31 SER O 3.000 2.700 3.300 2.797 2.700 3.033 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
14 1 22 ARG H 1 31 SER O 2.000 . 2.200 2.111 2.066 2.217 0.017 35 0 "[ . 1 . 2 . 3 . 4]" 5
15 1 6 SER O 1 23 PHE N 3.000 2.700 3.300 3.078 2.930 3.170 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
16 1 6 SER O 1 23 PHE H 2.000 . 2.200 2.198 2.100 2.221 0.021 1 0 "[ . 1 . 2 . 3 . 4]" 5
17 1 24 VAL N 1 29 THR O 3.000 2.700 3.300 3.190 3.073 3.231 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
18 1 24 VAL H 1 29 THR O 2.000 . 2.200 2.218 2.099 2.251 0.051 12 0 "[ . 1 . 2 . 3 . 4]" 5
19 1 24 VAL O 1 29 THR N 3.000 2.700 3.300 3.211 3.182 3.239 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
20 1 24 VAL O 1 29 THR H 2.000 . 2.200 2.285 2.261 2.303 0.103 8 0 "[ . 1 . 2 . 3 . 4]" 5
21 1 22 ARG O 1 31 SER N 3.000 2.700 3.300 3.008 2.805 3.158 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
22 1 22 ARG O 1 31 SER H 2.000 . 2.200 2.142 2.090 2.218 0.018 32 0 "[ . 1 . 2 . 3 . 4]" 5
23 1 18 LYS O 1 35 ASP N 3.000 2.700 3.300 3.180 3.095 3.238 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
24 1 18 LYS O 1 35 ASP H 2.000 . 2.200 2.226 2.122 2.266 0.066 32 0 "[ . 1 . 2 . 3 . 4]" 5
25 1 35 ASP O 1 38 TYR N 3.000 2.700 3.300 2.740 2.672 2.839 0.028 8 0 "[ . 1 . 2 . 3 . 4]" 5
26 1 35 ASP O 1 38 TYR H 2.000 . 2.200 2.196 2.102 2.246 0.046 1 0 "[ . 1 . 2 . 3 . 4]" 5
27 1 20 ARG O 1 33 VAL N 3.000 2.700 3.300 2.854 2.672 2.997 0.028 32 0 "[ . 1 . 2 . 3 . 4]" 5
28 1 20 ARG O 1 33 VAL H 2.000 . 2.200 2.104 2.077 2.205 0.005 1 0 "[ . 1 . 2 . 3 . 4]" 5
29 1 20 ARG N 1 33 VAL O 3.000 2.700 3.300 2.741 2.664 2.924 0.036 24 0 "[ . 1 . 2 . 3 . 4]" 5
30 1 20 ARG H 1 33 VAL O 2.000 . 2.200 2.208 2.113 2.228 0.028 37 0 "[ . 1 . 2 . 3 . 4]" 5
31 1 37 GLY O 1 47 ASP N 3.000 2.700 3.300 3.083 2.930 3.174 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
32 1 37 GLY O 1 47 ASP H 2.000 . 2.200 2.158 2.090 2.222 0.022 21 0 "[ . 1 . 2 . 3 . 4]" 5
33 1 39 ILE N 1 45 ARG O 3.000 2.700 3.300 3.023 2.682 3.132 0.018 33 0 "[ . 1 . 2 . 3 . 4]" 5
34 1 39 ILE H 1 45 ARG O 2.000 . 2.200 2.108 2.064 2.170 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
35 1 39 ILE O 1 45 ARG N 3.000 2.700 3.300 2.938 2.753 3.164 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
36 1 39 ILE O 1 45 ARG H 2.000 . 2.200 2.195 2.103 2.265 0.065 32 0 "[ . 1 . 2 . 3 . 4]" 5
stop_
save_
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