NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608751 |
5kwp   |
30141 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5kwp
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 212
_Distance_constraint_stats_list.Viol_count 95
_Distance_constraint_stats_list.Viol_total 45.776
_Distance_constraint_stats_list.Viol_max 0.163
_Distance_constraint_stats_list.Viol_rms 0.0050
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0241
_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 THR 0.134 0.054 14 0 "[ . 1 . 2]"
1 2 CYS 0.195 0.054 14 0 "[ . 1 . 2]"
1 3 VAL 0.117 0.035 9 0 "[ . 1 . 2]"
1 4 GLU 0.022 0.022 14 0 "[ . 1 . 2]"
1 5 CYS 0.050 0.028 10 0 "[ . 1 . 2]"
1 8 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LYS 0.462 0.082 4 0 "[ . 1 . 2]"
1 10 VAL 0.171 0.082 4 0 "[ . 1 . 2]"
1 11 CYS 0.054 0.046 4 0 "[ . 1 . 2]"
1 12 ARG 0.249 0.163 4 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASP 0.044 0.019 10 0 "[ . 1 . 2]"
1 15 PRO 0.260 0.036 2 0 "[ . 1 . 2]"
1 16 GLU 0.591 0.096 4 0 "[ . 1 . 2]"
1 17 GLU 0.150 0.096 4 0 "[ . 1 . 2]"
1 18 ALA 0.106 0.046 4 0 "[ . 1 . 2]"
1 19 ARG 0.225 0.037 9 0 "[ . 1 . 2]"
1 20 ARG 0.187 0.037 9 0 "[ . 1 . 2]"
1 21 GLU 0.049 0.025 16 0 "[ . 1 . 2]"
1 22 ALA 0.069 0.025 16 0 "[ . 1 . 2]"
1 23 GLU 0.384 0.047 6 0 "[ . 1 . 2]"
1 24 GLU 0.109 0.029 4 0 "[ . 1 . 2]"
1 25 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 CYS 0.275 0.047 6 0 "[ . 1 . 2]"
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 1 THR MG 1 2 CYS H 2.975 . 4.150 3.314 1.801 4.204 0.054 14 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 3 VAL H 2.430 . 3.060 2.123 2.024 2.244 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 3 VAL HA 3.360 . 4.920 4.830 4.552 4.938 0.018 16 0 "[ . 1 . 2]" 1
4 1 3 VAL HA 1 3 VAL MG1 2.685 . 3.570 2.386 2.323 2.478 . 0 0 "[ . 1 . 2]" 1
5 1 3 VAL HA 1 3 VAL MG2 2.685 . 3.570 3.226 3.199 3.240 . 0 0 "[ . 1 . 2]" 1
6 1 3 VAL H 1 3 VAL MG1 3.195 . 4.590 2.792 2.540 3.152 . 0 0 "[ . 1 . 2]" 1
7 1 3 VAL H 1 3 VAL MG2 3.195 . 4.590 2.113 1.935 2.271 . 0 0 "[ . 1 . 2]" 1
8 1 3 VAL H 1 3 VAL HB 2.840 . 3.880 3.771 3.693 3.845 . 0 0 "[ . 1 . 2]" 1
9 1 3 VAL H 1 18 ALA MB 3.180 . 4.560 3.131 2.753 3.642 . 0 0 "[ . 1 . 2]" 1
10 1 3 VAL H 1 4 GLU H 3.205 . 4.610 4.423 4.263 4.533 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLU HA 1 5 CYS H 2.445 . 3.090 2.138 2.071 2.228 . 0 0 "[ . 1 . 2]" 1
12 1 5 CYS H 1 8 VAL HB 3.125 . 4.450 3.304 2.802 3.638 . 0 0 "[ . 1 . 2]" 1
13 1 5 CYS H 1 5 CYS HB2 2.990 . 4.180 3.302 2.908 3.803 . 0 0 "[ . 1 . 2]" 1
14 1 5 CYS H 1 5 CYS HB3 2.990 . 4.180 2.879 2.568 3.450 . 0 0 "[ . 1 . 2]" 1
15 1 8 VAL HA 1 8 VAL MG2 2.675 . 3.550 2.437 2.395 2.462 . 0 0 "[ . 1 . 2]" 1
16 1 8 VAL H 1 8 VAL MG2 2.790 . 3.780 2.366 2.200 2.600 . 0 0 "[ . 1 . 2]" 1
17 1 8 VAL H 1 8 VAL MG1 3.235 . 4.670 3.802 3.773 3.838 . 0 0 "[ . 1 . 2]" 1
18 1 3 VAL MG1 1 19 ARG H 3.460 . 5.120 3.520 2.864 4.713 . 0 0 "[ . 1 . 2]" 1
19 1 8 VAL H 1 8 VAL HB 2.650 . 3.500 2.545 2.506 2.601 . 0 0 "[ . 1 . 2]" 1
20 1 5 CYS H 1 8 VAL H 2.915 . 4.030 3.260 3.033 3.497 . 0 0 "[ . 1 . 2]" 1
21 1 9 LYS H 1 9 LYS HG2 3.650 . 5.500 3.263 2.088 4.576 . 0 0 "[ . 1 . 2]" 1
22 1 9 LYS H 1 9 LYS HG3 3.650 . 5.500 3.407 2.441 4.690 . 0 0 "[ . 1 . 2]" 1
23 1 9 LYS H 1 9 LYS HB2 2.735 . 3.670 3.010 2.440 3.747 0.077 16 0 "[ . 1 . 2]" 1
24 1 9 LYS H 1 9 LYS HB3 2.735 . 3.670 3.156 2.501 3.722 0.052 15 0 "[ . 1 . 2]" 1
25 1 8 VAL HB 1 9 LYS H 3.165 . 4.530 4.239 4.091 4.350 . 0 0 "[ . 1 . 2]" 1
26 1 8 VAL MG2 1 9 LYS H 3.260 . 4.720 4.135 3.977 4.248 . 0 0 "[ . 1 . 2]" 1
27 1 8 VAL MG1 1 9 LYS H 2.720 . 3.640 2.890 2.572 3.129 . 0 0 "[ . 1 . 2]" 1
28 1 8 VAL HA 1 9 LYS H 2.325 . 2.850 2.145 2.044 2.205 . 0 0 "[ . 1 . 2]" 1
29 1 5 CYS H 1 9 LYS H 3.410 . 5.020 4.880 4.723 5.048 0.028 10 0 "[ . 1 . 2]" 1
30 1 9 LYS H 1 10 VAL H 3.590 . 5.380 4.240 4.074 4.439 . 0 0 "[ . 1 . 2]" 1
31 1 10 VAL HA 1 10 VAL MG2 2.640 . 3.480 2.450 2.368 3.195 . 0 0 "[ . 1 . 2]" 1
32 1 5 CYS H 1 22 ALA MB 3.585 . 5.370 4.169 3.294 4.806 . 0 0 "[ . 1 . 2]" 1
33 1 10 VAL H 1 22 ALA MB 3.650 . 5.500 4.138 2.994 4.802 . 0 0 "[ . 1 . 2]" 1
34 1 10 VAL H 1 10 VAL HB 2.775 . 3.750 2.767 2.495 3.764 0.014 14 0 "[ . 1 . 2]" 1
35 1 9 LYS HA 1 10 VAL H 2.465 . 3.130 2.123 2.005 2.245 . 0 0 "[ . 1 . 2]" 1
36 1 11 CYS HA 1 18 ALA MB 2.965 . 4.130 3.654 3.184 4.028 . 0 0 "[ . 1 . 2]" 1
37 1 2 CYS HA 1 3 VAL MG1 3.285 . 4.770 3.829 3.648 3.967 . 0 0 "[ . 1 . 2]" 1
38 1 2 CYS HA 1 3 VAL MG2 3.285 . 4.770 3.748 3.533 4.002 . 0 0 "[ . 1 . 2]" 1
39 1 10 VAL MG1 1 11 CYS H 3.345 . 4.890 3.132 2.477 4.138 . 0 0 "[ . 1 . 2]" 1
40 1 10 VAL MG2 1 11 CYS H 3.345 . 4.890 3.855 2.224 4.251 . 0 0 "[ . 1 . 2]" 1
41 1 11 CYS H 1 18 ALA MB 3.520 . 5.240 4.872 4.337 5.286 0.046 4 0 "[ . 1 . 2]" 1
42 1 10 VAL HB 1 11 CYS H 3.375 . 4.950 4.174 2.805 4.379 . 0 0 "[ . 1 . 2]" 1
43 1 10 VAL HA 1 11 CYS H 2.365 . 2.930 2.139 2.042 2.292 . 0 0 "[ . 1 . 2]" 1
44 1 11 CYS H 1 12 ARG H 3.245 . 4.690 4.267 4.109 4.474 . 0 0 "[ . 1 . 2]" 1
45 1 12 ARG HA 1 12 ARG HD2 3.025 . 4.250 2.996 2.124 4.019 . 0 0 "[ . 1 . 2]" 1
46 1 12 ARG HA 1 12 ARG HD3 3.025 . 4.250 2.714 2.058 4.413 0.163 4 0 "[ . 1 . 2]" 1
47 1 12 ARG H 1 18 ALA MB 2.635 . 3.470 2.840 2.314 3.432 . 0 0 "[ . 1 . 2]" 1
48 1 11 CYS HB2 1 12 ARG H 3.160 . 4.520 4.248 4.036 4.376 . 0 0 "[ . 1 . 2]" 1
49 1 11 CYS HB3 1 12 ARG H 3.160 . 4.520 3.414 2.973 3.651 . 0 0 "[ . 1 . 2]" 1
50 1 11 CYS HA 1 12 ARG H 2.375 . 2.950 2.099 2.031 2.178 . 0 0 "[ . 1 . 2]" 1
51 1 14 ASP HA 1 16 GLU H 3.520 . 5.240 3.936 3.620 4.608 . 0 0 "[ . 1 . 2]" 1
52 1 14 ASP HA 1 15 PRO HD2 2.535 . 3.270 2.046 1.957 2.232 . 0 0 "[ . 1 . 2]" 1
53 1 14 ASP HA 1 15 PRO HD3 2.535 . 3.270 2.502 2.416 2.630 . 0 0 "[ . 1 . 2]" 1
54 1 16 GLU HA 1 16 GLU QG 2.840 . 3.880 2.717 2.401 3.359 . 0 0 "[ . 1 . 2]" 1
55 1 16 GLU H 1 18 ALA MB 3.395 . 4.990 4.560 4.330 4.925 . 0 0 "[ . 1 . 2]" 1
56 1 15 PRO HG2 1 16 GLU H 2.860 . 3.920 2.389 2.249 2.501 . 0 0 "[ . 1 . 2]" 1
57 1 15 PRO HG3 1 16 GLU H 2.860 . 3.920 3.921 3.844 3.956 0.036 2 0 "[ . 1 . 2]" 1
58 1 16 GLU H 1 16 GLU QG 2.860 . 3.920 2.662 1.914 3.973 0.053 11 0 "[ . 1 . 2]" 1
59 1 16 GLU H 1 17 GLU H 2.595 . 3.390 2.634 2.416 2.894 . 0 0 "[ . 1 . 2]" 1
60 1 17 GLU H 1 18 ALA MB 3.420 . 5.040 4.225 4.061 4.613 . 0 0 "[ . 1 . 2]" 1
61 1 16 GLU QG 1 17 GLU H 2.955 . 4.110 3.630 1.937 4.206 0.096 4 0 "[ . 1 . 2]" 1
62 1 18 ALA H 1 18 ALA MB 2.465 . 3.130 2.241 2.220 2.259 . 0 0 "[ . 1 . 2]" 1
63 1 17 GLU HB2 1 18 ALA H 3.055 . 4.310 3.155 2.371 3.973 . 0 0 "[ . 1 . 2]" 1
64 1 17 GLU HB3 1 18 ALA H 3.055 . 4.310 3.134 2.248 3.839 . 0 0 "[ . 1 . 2]" 1
65 1 17 GLU QG 1 18 ALA H 3.395 . 4.990 3.920 3.396 4.570 . 0 0 "[ . 1 . 2]" 1
66 1 17 GLU H 1 18 ALA H 2.650 . 3.500 2.556 2.332 2.929 . 0 0 "[ . 1 . 2]" 1
67 1 19 ARG HA 1 19 ARG QD 3.105 . 4.410 4.005 2.091 4.273 . 0 0 "[ . 1 . 2]" 1
68 1 19 ARG QB 1 19 ARG QD 2.605 . 3.410 2.287 2.084 2.751 . 0 0 "[ . 1 . 2]" 1
69 1 3 VAL MG2 1 19 ARG H 3.460 . 5.120 3.501 2.995 4.010 . 0 0 "[ . 1 . 2]" 1
70 1 18 ALA MB 1 19 ARG H 2.645 . 3.490 2.338 2.232 2.490 . 0 0 "[ . 1 . 2]" 1
71 1 19 ARG H 1 19 ARG QB 2.385 . 2.970 2.314 2.175 2.542 . 0 0 "[ . 1 . 2]" 1
72 1 19 ARG H 1 20 ARG H 2.850 . 3.900 2.703 2.623 2.815 . 0 0 "[ . 1 . 2]" 1
73 1 20 ARG HA 1 20 ARG QD 2.995 . 4.190 3.700 1.952 4.210 0.020 4 0 "[ . 1 . 2]" 1
74 1 19 ARG QB 1 20 ARG HA 2.910 . 4.020 3.926 3.687 4.057 0.037 9 0 "[ . 1 . 2]" 1
75 1 20 ARG HA 1 20 ARG HG2 2.960 . 4.120 3.099 2.444 3.751 . 0 0 "[ . 1 . 2]" 1
76 1 20 ARG HA 1 20 ARG HG3 2.960 . 4.120 2.855 2.527 3.725 . 0 0 "[ . 1 . 2]" 1
77 1 19 ARG QB 1 20 ARG H 2.520 . 3.240 2.503 2.303 2.869 . 0 0 "[ . 1 . 2]" 1
78 1 20 ARG H 1 20 ARG HG2 3.260 . 4.720 4.225 2.213 4.661 . 0 0 "[ . 1 . 2]" 1
79 1 20 ARG H 1 20 ARG HG3 3.260 . 4.720 4.263 2.400 4.621 . 0 0 "[ . 1 . 2]" 1
80 1 19 ARG QD 1 20 ARG H 3.580 . 5.360 4.735 4.074 5.379 0.019 10 0 "[ . 1 . 2]" 1
81 1 20 ARG H 1 20 ARG QD 3.650 . 5.500 4.359 2.994 4.724 . 0 0 "[ . 1 . 2]" 1
82 1 20 ARG HG2 1 21 GLU H 3.500 . 5.200 3.915 3.277 4.984 . 0 0 "[ . 1 . 2]" 1
83 1 20 ARG HG3 1 21 GLU H 3.500 . 5.200 4.609 3.634 5.152 . 0 0 "[ . 1 . 2]" 1
84 1 21 GLU H 1 21 GLU QB 2.460 . 3.120 2.504 2.322 2.878 . 0 0 "[ . 1 . 2]" 1
85 1 21 GLU H 1 21 GLU HG2 3.015 . 4.230 2.673 2.029 3.746 . 0 0 "[ . 1 . 2]" 1
86 1 21 GLU H 1 21 GLU HG3 3.015 . 4.230 3.026 2.266 3.726 . 0 0 "[ . 1 . 2]" 1
87 1 18 ALA HA 1 21 GLU H 3.295 . 4.790 3.750 3.444 3.990 . 0 0 "[ . 1 . 2]" 1
88 1 20 ARG H 1 21 GLU H 3.055 . 4.310 2.847 2.699 3.056 . 0 0 "[ . 1 . 2]" 1
89 1 10 VAL MG1 1 22 ALA H 3.165 . 4.530 3.126 2.714 3.881 . 0 0 "[ . 1 . 2]" 1
90 1 10 VAL MG2 1 22 ALA H 3.165 . 4.530 3.406 2.440 4.543 0.013 15 0 "[ . 1 . 2]" 1
91 1 22 ALA H 1 22 ALA MB 2.440 . 3.080 2.239 2.190 2.267 . 0 0 "[ . 1 . 2]" 1
92 1 21 GLU QB 1 22 ALA H 2.715 . 3.630 2.882 2.221 3.655 0.025 16 0 "[ . 1 . 2]" 1
93 1 19 ARG QB 1 22 ALA H 3.550 . 5.300 4.847 4.461 5.038 . 0 0 "[ . 1 . 2]" 1
94 1 18 ALA HA 1 22 ALA H 3.650 . 5.500 4.144 3.907 4.448 . 0 0 "[ . 1 . 2]" 1
95 1 22 ALA H 1 23 GLU H 2.830 . 3.860 2.806 2.678 2.947 . 0 0 "[ . 1 . 2]" 1
96 1 22 ALA MB 1 23 GLU H 2.680 . 3.560 2.370 2.207 2.568 . 0 0 "[ . 1 . 2]" 1
97 1 23 GLU H 1 23 GLU HG2 2.985 . 4.170 2.738 2.000 3.541 . 0 0 "[ . 1 . 2]" 1
98 1 23 GLU H 1 23 GLU HG3 2.985 . 4.170 2.893 2.169 3.719 . 0 0 "[ . 1 . 2]" 1
99 1 23 GLU H 1 24 GLU H 3.005 . 4.210 2.624 2.436 2.822 . 0 0 "[ . 1 . 2]" 1
100 1 22 ALA MB 1 24 GLU H 3.480 . 5.160 4.289 4.095 4.465 . 0 0 "[ . 1 . 2]" 1
101 1 24 GLU H 1 24 GLU QB 2.465 . 3.130 2.289 2.148 2.470 . 0 0 "[ . 1 . 2]" 1
102 1 23 GLU HG2 1 24 GLU H 3.440 . 5.080 4.230 2.811 5.109 0.029 4 0 "[ . 1 . 2]" 1
103 1 24 GLU H 1 24 GLU HG2 3.610 . 5.420 4.046 2.426 4.641 . 0 0 "[ . 1 . 2]" 1
104 1 23 GLU HG3 1 24 GLU H 3.440 . 5.080 3.988 2.418 5.099 0.019 10 0 "[ . 1 . 2]" 1
105 1 24 GLU H 1 24 GLU HG3 3.610 . 5.420 4.066 2.298 4.539 . 0 0 "[ . 1 . 2]" 1
106 1 21 GLU HA 1 24 GLU H 3.040 . 4.280 3.653 2.945 4.157 . 0 0 "[ . 1 . 2]" 1
107 1 25 ARG HA 1 25 ARG HD2 3.595 . 5.390 3.444 2.117 4.814 . 0 0 "[ . 1 . 2]" 1
108 1 25 ARG HA 1 25 ARG HD3 3.595 . 5.390 3.500 2.039 4.816 . 0 0 "[ . 1 . 2]" 1
109 1 25 ARG HA 1 25 ARG HG2 3.010 . 4.220 3.072 2.425 3.834 . 0 0 "[ . 1 . 2]" 1
110 1 25 ARG HA 1 25 ARG HG3 3.010 . 4.220 3.308 2.527 3.832 . 0 0 "[ . 1 . 2]" 1
111 1 25 ARG H 1 25 ARG HD2 3.650 . 5.500 4.651 3.659 5.125 . 0 0 "[ . 1 . 2]" 1
112 1 25 ARG H 1 25 ARG HD3 3.650 . 5.500 4.565 3.560 5.237 . 0 0 "[ . 1 . 2]" 1
113 1 25 ARG H 1 26 CYS H 3.135 . 4.470 2.294 1.925 2.569 . 0 0 "[ . 1 . 2]" 1
114 1 23 GLU HA 1 26 CYS HB2 3.010 . 4.220 2.928 2.120 4.244 0.024 9 0 "[ . 1 . 2]" 1
115 1 23 GLU HA 1 26 CYS HB3 3.010 . 4.220 3.645 1.996 4.267 0.047 6 0 "[ . 1 . 2]" 1
116 1 16 GLU HA 1 19 ARG QD 3.290 . 4.780 3.643 2.669 4.786 0.006 4 0 "[ . 1 . 2]" 1
117 1 25 ARG HB3 1 26 CYS H 3.410 . 5.020 3.487 2.151 4.161 . 0 0 "[ . 1 . 2]" 1
118 1 25 ARG HB2 1 26 CYS H 3.410 . 5.020 3.100 2.413 3.908 . 0 0 "[ . 1 . 2]" 1
119 1 26 CYS H 1 26 CYS HB2 2.895 . 3.990 2.523 2.336 2.937 . 0 0 "[ . 1 . 2]" 1
120 1 26 CYS H 1 26 CYS HB3 2.895 . 3.990 3.232 2.295 3.615 . 0 0 "[ . 1 . 2]" 1
121 1 23 GLU HA 1 26 CYS H 3.270 . 4.740 3.204 2.772 3.710 . 0 0 "[ . 1 . 2]" 1
122 1 3 VAL MG1 1 4 GLU H 3.185 . 4.570 3.812 3.700 3.913 . 0 0 "[ . 1 . 2]" 1
123 1 3 VAL MG2 1 4 GLU H 3.185 . 4.570 3.672 3.306 4.058 . 0 0 "[ . 1 . 2]" 1
124 1 3 VAL HB 1 4 GLU H 2.740 . 3.680 2.805 2.390 3.239 . 0 0 "[ . 1 . 2]" 1
125 1 4 GLU H 1 4 GLU HG2 3.290 . 4.780 3.948 2.161 4.619 . 0 0 "[ . 1 . 2]" 1
126 1 4 GLU H 1 4 GLU HG3 3.290 . 4.780 3.499 2.630 4.755 . 0 0 "[ . 1 . 2]" 1
127 1 3 VAL HA 1 4 GLU H 2.380 . 2.960 2.267 2.106 2.486 . 0 0 "[ . 1 . 2]" 1
128 1 15 PRO HA 1 18 ALA MB 2.705 . 3.610 2.438 2.110 2.939 . 0 0 "[ . 1 . 2]" 1
129 1 16 GLU HA 1 19 ARG QB 2.775 . 3.750 2.784 2.246 3.631 . 0 0 "[ . 1 . 2]" 1
130 1 10 VAL HA 1 10 VAL MG1 2.640 . 3.480 2.534 2.323 3.231 . 0 0 "[ . 1 . 2]" 1
131 1 8 VAL HA 1 8 VAL MG1 2.575 . 3.350 2.409 2.368 2.458 . 0 0 "[ . 1 . 2]" 1
132 1 1 THR HA 1 1 THR MG 2.660 . 3.520 2.484 2.228 3.244 . 0 0 "[ . 1 . 2]" 1
133 1 3 VAL MG1 1 19 ARG HA 2.855 . 3.910 3.445 2.717 3.945 0.035 9 0 "[ . 1 . 2]" 1
134 1 3 VAL MG2 1 19 ARG HA 2.855 . 3.910 2.494 2.046 2.906 . 0 0 "[ . 1 . 2]" 1
135 1 12 ARG HB2 1 18 ALA MB 2.715 . 3.630 2.479 1.929 3.255 . 0 0 "[ . 1 . 2]" 1
136 1 12 ARG HB3 1 18 ALA MB 2.715 . 3.630 2.775 1.890 3.647 0.017 6 0 "[ . 1 . 2]" 1
137 1 2 CYS HA 1 18 ALA MB 3.230 . 4.660 3.680 3.278 4.104 . 0 0 "[ . 1 . 2]" 1
138 1 12 ARG HA 1 13 PRO HD2 2.705 . 3.610 2.664 2.233 3.132 . 0 0 "[ . 1 . 2]" 1
139 1 12 ARG HA 1 13 PRO HD3 2.705 . 3.610 2.196 1.996 2.707 . 0 0 "[ . 1 . 2]" 1
140 1 2 CYS H 1 2 CYS QB 2.565 . 3.330 2.560 2.448 2.792 . 0 0 "[ . 1 . 2]" 1
141 1 2 CYS HA 1 3 VAL QG 2.950 . 4.100 3.368 3.302 3.522 . 0 0 "[ . 1 . 2]" 1
142 1 2 CYS QB 1 3 VAL H 2.835 . 3.870 3.164 2.765 3.470 . 0 0 "[ . 1 . 2]" 1
143 1 3 VAL H 1 3 VAL QG 2.760 . 3.720 2.051 1.890 2.210 . 0 0 "[ . 1 . 2]" 1
144 1 3 VAL QG 1 4 GLU H 2.695 . 3.590 3.322 3.091 3.528 . 0 0 "[ . 1 . 2]" 1
145 1 3 VAL QG 1 18 ALA H 3.555 . 5.310 4.255 3.913 4.836 . 0 0 "[ . 1 . 2]" 1
146 1 3 VAL QG 1 18 ALA MB 2.700 . 3.600 1.927 1.796 2.198 0.004 16 0 "[ . 1 . 2]" 1
147 1 3 VAL QG 1 19 ARG H 2.965 . 4.130 3.109 2.630 3.801 . 0 0 "[ . 1 . 2]" 1
148 1 3 VAL QG 1 19 ARG HA 2.595 . 3.390 2.425 1.989 2.776 . 0 0 "[ . 1 . 2]" 1
149 1 3 VAL QG 1 20 ARG H 3.620 . 5.440 4.678 4.285 5.145 . 0 0 "[ . 1 . 2]" 1
150 1 4 GLU H 1 4 GLU QB 2.595 . 3.390 2.533 2.409 2.683 . 0 0 "[ . 1 . 2]" 1
151 1 4 GLU H 1 4 GLU QG 2.990 . 4.180 3.135 2.146 4.135 . 0 0 "[ . 1 . 2]" 1
152 1 4 GLU QB 1 5 CYS H 2.845 . 3.890 3.418 2.815 3.912 0.022 14 0 "[ . 1 . 2]" 1
153 1 5 CYS H 1 5 CYS QB 2.735 . 3.670 2.708 2.407 3.190 . 0 0 "[ . 1 . 2]" 1
154 1 5 CYS QB 1 8 VAL H 3.570 . 5.340 4.338 4.033 4.793 . 0 0 "[ . 1 . 2]" 1
155 1 5 CYS QB 1 22 ALA MB 3.055 . 4.310 2.590 1.836 3.758 . 0 0 "[ . 1 . 2]" 1
156 1 9 LYS H 1 9 LYS QB 2.480 . 3.160 2.591 2.213 2.987 . 0 0 "[ . 1 . 2]" 1
157 1 9 LYS H 1 9 LYS QG 3.280 . 4.760 2.805 2.031 4.061 . 0 0 "[ . 1 . 2]" 1
158 1 9 LYS QB 1 9 LYS QE 2.900 . 4.000 2.942 1.949 3.672 . 0 0 "[ . 1 . 2]" 1
159 1 9 LYS QG 1 10 VAL H 3.200 . 4.600 4.034 2.770 4.682 0.082 4 0 "[ . 1 . 2]" 1
160 1 10 VAL H 1 10 VAL QG 2.860 . 3.920 2.493 2.049 2.867 . 0 0 "[ . 1 . 2]" 1
161 1 10 VAL HA 1 10 VAL QG 2.395 . 2.990 2.187 2.125 2.376 . 0 0 "[ . 1 . 2]" 1
162 1 10 VAL QG 1 11 CYS H 2.760 . 3.720 2.843 2.207 3.332 . 0 0 "[ . 1 . 2]" 1
163 1 10 VAL QG 1 18 ALA HA 2.740 . 3.680 2.480 1.975 3.186 . 0 0 "[ . 1 . 2]" 1
164 1 10 VAL QG 1 18 ALA MB 2.615 . 3.430 2.688 1.999 3.072 . 0 0 "[ . 1 . 2]" 1
165 1 10 VAL QG 1 22 ALA HA 2.720 . 3.640 2.324 1.994 3.392 . 0 0 "[ . 1 . 2]" 1
166 1 10 VAL QG 1 22 ALA MB 3.010 . 4.220 2.245 1.916 2.600 . 0 0 "[ . 1 . 2]" 1
167 1 11 CYS H 1 11 CYS QB 2.610 . 3.420 2.501 2.396 2.585 . 0 0 "[ . 1 . 2]" 1
168 1 11 CYS QB 1 12 ARG H 2.795 . 3.790 3.279 2.902 3.479 . 0 0 "[ . 1 . 2]" 1
169 1 12 ARG H 1 12 ARG QB 2.655 . 3.510 2.696 2.570 2.792 . 0 0 "[ . 1 . 2]" 1
170 1 12 ARG H 1 13 PRO QD 3.245 . 4.690 4.215 3.864 4.393 . 0 0 "[ . 1 . 2]" 1
171 1 12 ARG HA 1 12 ARG QD 2.770 . 3.740 2.218 2.047 3.728 . 0 0 "[ . 1 . 2]" 1
172 1 12 ARG HA 1 13 PRO QD 2.460 . 3.120 2.052 1.942 2.221 . 0 0 "[ . 1 . 2]" 1
173 1 12 ARG QB 1 12 ARG QD 2.565 . 3.330 2.522 1.965 2.869 . 0 0 "[ . 1 . 2]" 1
174 1 12 ARG QB 1 13 PRO QD 3.005 . 4.210 2.883 2.006 3.624 . 0 0 "[ . 1 . 2]" 1
175 1 12 ARG QB 1 14 ASP H 2.895 . 3.990 3.221 2.414 4.009 0.019 10 0 "[ . 1 . 2]" 1
176 1 12 ARG QB 1 18 ALA H 2.930 . 4.060 2.786 2.471 3.671 . 0 0 "[ . 1 . 2]" 1
177 1 13 PRO QG 1 14 ASP H 3.225 . 4.650 3.489 2.302 4.035 . 0 0 "[ . 1 . 2]" 1
178 1 13 PRO QD 1 14 ASP H 3.180 . 4.560 2.828 2.585 3.187 . 0 0 "[ . 1 . 2]" 1
179 1 14 ASP H 1 14 ASP QB 2.720 . 3.640 2.426 2.346 2.535 . 0 0 "[ . 1 . 2]" 1
180 1 14 ASP H 1 17 GLU QB 3.570 . 5.340 3.348 2.741 3.909 . 0 0 "[ . 1 . 2]" 1
181 1 14 ASP HA 1 15 PRO QG 3.215 . 4.630 3.843 3.783 3.953 . 0 0 "[ . 1 . 2]" 1
182 1 14 ASP HA 1 15 PRO QD 2.315 . 2.830 1.955 1.896 2.075 . 0 0 "[ . 1 . 2]" 1
183 1 14 ASP QB 1 15 PRO HA 3.330 . 4.860 4.683 4.479 4.834 . 0 0 "[ . 1 . 2]" 1
184 1 14 ASP QB 1 15 PRO QD 2.875 . 3.950 2.850 2.194 3.287 . 0 0 "[ . 1 . 2]" 1
185 1 14 ASP QB 1 16 GLU H 3.540 . 5.280 2.906 2.154 3.669 . 0 0 "[ . 1 . 2]" 1
186 1 14 ASP QB 1 17 GLU H 2.925 . 4.050 2.509 2.146 2.961 . 0 0 "[ . 1 . 2]" 1
187 1 14 ASP QB 1 17 GLU QB 2.585 . 3.370 2.325 1.847 3.377 0.007 18 0 "[ . 1 . 2]" 1
188 1 15 PRO QG 1 16 GLU H 2.445 . 3.090 2.369 2.235 2.475 . 0 0 "[ . 1 . 2]" 1
189 1 15 PRO QD 1 16 GLU H 2.830 . 3.860 2.848 2.599 3.287 . 0 0 "[ . 1 . 2]" 1
190 1 17 GLU H 1 17 GLU QB 2.405 . 3.010 2.328 2.115 2.529 . 0 0 "[ . 1 . 2]" 1
191 1 17 GLU QB 1 18 ALA H 2.745 . 3.690 2.546 2.227 2.750 . 0 0 "[ . 1 . 2]" 1
192 1 19 ARG H 1 19 ARG QG 3.310 . 4.820 3.178 2.296 3.992 . 0 0 "[ . 1 . 2]" 1
193 1 19 ARG HA 1 19 ARG QG 2.745 . 3.690 2.440 2.311 2.839 . 0 0 "[ . 1 . 2]" 1
194 1 20 ARG H 1 20 ARG QB 2.540 . 3.280 2.247 2.113 2.600 . 0 0 "[ . 1 . 2]" 1
195 1 20 ARG H 1 20 ARG QG 2.950 . 4.100 3.728 2.197 4.086 . 0 0 "[ . 1 . 2]" 1
196 1 20 ARG HA 1 20 ARG QG 2.710 . 3.620 2.573 2.337 3.133 . 0 0 "[ . 1 . 2]" 1
197 1 20 ARG QB 1 20 ARG QG 2.010 . 2.220 2.063 1.980 2.092 . 0 0 "[ . 1 . 2]" 1
198 1 20 ARG QB 1 20 ARG QD 2.710 . 3.620 2.321 2.032 2.941 . 0 0 "[ . 1 . 2]" 1
199 1 20 ARG QB 1 21 GLU H 2.700 . 3.600 2.432 2.109 2.809 . 0 0 "[ . 1 . 2]" 1
200 1 21 GLU H 1 21 GLU QG 2.625 . 3.450 2.230 2.002 2.482 . 0 0 "[ . 1 . 2]" 1
201 1 21 GLU HA 1 21 GLU QG 2.760 . 3.720 2.851 2.335 3.374 . 0 0 "[ . 1 . 2]" 1
202 1 21 GLU QG 1 22 ALA H 3.570 . 5.340 3.617 2.453 4.185 . 0 0 "[ . 1 . 2]" 1
203 1 23 GLU H 1 23 GLU QB 2.695 . 3.590 2.520 2.363 2.697 . 0 0 "[ . 1 . 2]" 1
204 1 23 GLU H 1 23 GLU QG 2.690 . 3.580 2.189 1.982 2.440 . 0 0 "[ . 1 . 2]" 1
205 1 23 GLU HA 1 26 CYS QB 2.755 . 3.710 2.494 1.930 2.935 . 0 0 "[ . 1 . 2]" 1
206 1 23 GLU QG 1 24 GLU H 3.100 . 4.400 3.603 2.319 4.323 . 0 0 "[ . 1 . 2]" 1
207 1 24 GLU H 1 24 GLU QG 3.255 . 4.710 3.522 2.265 4.069 . 0 0 "[ . 1 . 2]" 1
208 1 24 GLU QG 1 25 ARG H 3.460 . 5.120 3.924 3.567 4.299 . 0 0 "[ . 1 . 2]" 1
209 1 25 ARG H 1 25 ARG QB 2.465 . 3.130 2.425 2.209 2.633 . 0 0 "[ . 1 . 2]" 1
210 1 25 ARG HA 1 25 ARG QD 3.215 . 4.630 2.939 1.998 4.222 . 0 0 "[ . 1 . 2]" 1
211 1 25 ARG QB 1 26 CYS H 3.060 . 4.320 2.703 2.135 3.287 . 0 0 "[ . 1 . 2]" 1
212 1 26 CYS H 1 26 CYS QB 2.570 . 3.340 2.352 2.170 2.462 . 0 0 "[ . 1 . 2]" 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 20
_Distance_constraint_stats_list.Viol_count 49
_Distance_constraint_stats_list.Viol_total 22.910
_Distance_constraint_stats_list.Viol_max 0.071
_Distance_constraint_stats_list.Viol_rms 0.0098
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0234
_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 1 THR 0.073 0.042 8 0 "[ . 1 . 2]"
1 3 VAL 0.097 0.029 16 0 "[ . 1 . 2]"
1 5 CYS 0.480 0.071 18 0 "[ . 1 . 2]"
1 8 VAL 0.480 0.071 18 0 "[ . 1 . 2]"
1 10 VAL 0.097 0.029 16 0 "[ . 1 . 2]"
1 12 ARG 0.073 0.042 8 0 "[ . 1 . 2]"
1 15 PRO 0.007 0.007 12 0 "[ . 1 . 2]"
1 16 GLU 0.237 0.043 5 0 "[ . 1 . 2]"
1 18 ALA 0.144 0.068 16 0 "[ . 1 . 2]"
1 19 ARG 0.095 0.042 5 0 "[ . 1 . 2]"
1 20 ARG 0.237 0.043 5 0 "[ . 1 . 2]"
1 22 ALA 0.164 0.068 16 0 "[ . 1 . 2]"
1 23 GLU 0.088 0.042 5 0 "[ . 1 . 2]"
1 26 CYS 0.020 0.014 4 0 "[ . 1 . 2]"
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 VAL H 1 10 VAL O 0.000 . 2.000 1.893 1.718 2.026 0.026 15 0 "[ . 1 . 2]" 2
2 1 3 VAL N 1 10 VAL O 0.000 . 3.000 2.832 2.688 2.934 . 0 0 "[ . 1 . 2]" 2
3 1 5 CYS H 1 8 VAL O 0.000 . 2.000 1.836 1.747 1.984 . 0 0 "[ . 1 . 2]" 2
4 1 5 CYS N 1 8 VAL O 0.000 . 3.000 2.797 2.707 2.916 . 0 0 "[ . 1 . 2]" 2
5 1 5 CYS O 1 8 VAL H 0.000 . 2.000 2.019 1.948 2.071 0.071 18 0 "[ . 1 . 2]" 2
6 1 5 CYS O 1 8 VAL N 0.000 . 3.000 2.916 2.854 2.979 . 0 0 "[ . 1 . 2]" 2
7 1 3 VAL O 1 10 VAL H 0.000 . 2.000 1.891 1.717 2.029 0.029 16 0 "[ . 1 . 2]" 2
8 1 3 VAL O 1 10 VAL N 0.000 . 3.000 2.843 2.682 2.959 . 0 0 "[ . 1 . 2]" 2
9 1 1 THR O 1 12 ARG H 0.000 . 2.000 1.909 1.724 2.042 0.042 8 0 "[ . 1 . 2]" 2
10 1 1 THR O 1 12 ARG N 0.000 . 3.000 2.838 2.642 2.968 . 0 0 "[ . 1 . 2]" 2
11 1 15 PRO O 1 19 ARG H 0.000 . 2.000 1.889 1.784 2.007 0.007 12 0 "[ . 1 . 2]" 2
12 1 15 PRO O 1 19 ARG N 0.000 . 3.000 2.844 2.753 2.961 . 0 0 "[ . 1 . 2]" 2
13 1 16 GLU O 1 20 ARG H 0.000 . 2.000 1.961 1.812 2.043 0.043 5 0 "[ . 1 . 2]" 2
14 1 16 GLU O 1 20 ARG N 0.000 . 3.000 2.882 2.708 2.997 . 0 0 "[ . 1 . 2]" 2
15 1 18 ALA O 1 22 ALA H 0.000 . 2.000 1.956 1.836 2.068 0.068 16 0 "[ . 1 . 2]" 2
16 1 18 ALA O 1 22 ALA N 0.000 . 3.000 2.877 2.762 2.984 . 0 0 "[ . 1 . 2]" 2
17 1 19 ARG O 1 23 GLU H 0.000 . 2.000 1.811 1.663 2.042 0.042 5 0 "[ . 1 . 2]" 2
18 1 19 ARG O 1 23 GLU N 0.000 . 3.000 2.786 2.650 3.018 0.018 5 0 "[ . 1 . 2]" 2
19 1 22 ALA O 1 26 CYS H 0.000 . 2.000 1.837 1.678 2.014 0.014 4 0 "[ . 1 . 2]" 2
20 1 22 ALA O 1 26 CYS N 0.000 . 3.000 2.754 2.655 2.944 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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