NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608780 |
5kwx   |
30142 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5kwx
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 214
_Distance_constraint_stats_list.Viol_count 253
_Distance_constraint_stats_list.Viol_total 188.147
_Distance_constraint_stats_list.Viol_max 0.155
_Distance_constraint_stats_list.Viol_rms 0.0120
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0372
_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 CYS 0.874 0.112 7 0 "[ . 1 . 2]"
1 2 SER 0.634 0.086 14 0 "[ . 1 . 2]"
1 3 TYR 2.308 0.086 14 0 "[ . 1 . 2]"
1 4 THR 0.691 0.096 17 0 "[ . 1 . 2]"
1 5 CYS 0.586 0.091 12 0 "[ . 1 . 2]"
1 6 DPR 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 THR 2.032 0.146 3 0 "[ . 1 . 2]"
1 10 TYR 3.064 0.146 3 0 "[ . 1 . 2]"
1 11 THR 1.155 0.093 12 0 "[ . 1 . 2]"
1 12 PHE 2.371 0.112 7 0 "[ . 1 . 2]"
1 13 PRO 0.188 0.060 1 0 "[ . 1 . 2]"
1 14 THR 0.460 0.092 12 0 "[ . 1 . 2]"
1 15 CYS 0.040 0.017 2 0 "[ . 1 . 2]"
1 16 GLU 0.207 0.092 12 0 "[ . 1 . 2]"
1 17 GLU 0.106 0.070 7 0 "[ . 1 . 2]"
1 18 ALA 0.105 0.020 6 0 "[ . 1 . 2]"
1 19 LYS 0.322 0.116 13 0 "[ . 1 . 2]"
1 20 LYS 0.008 0.008 13 0 "[ . 1 . 2]"
1 21 MET 1.050 0.155 20 0 "[ . 1 . 2]"
1 22 LYS 1.051 0.155 20 0 "[ . 1 . 2]"
1 23 LYS 0.261 0.060 3 0 "[ . 1 . 2]"
1 24 ARG 0.223 0.055 12 0 "[ . 1 . 2]"
1 25 CYS 0.268 0.091 12 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 13 PRO HD2 1 14 THR H 2.820 . 3.840 3.269 2.905 3.560 . 0 0 "[ . 1 . 2]" 1
2 1 12 PHE H 1 12 PHE HB2 2.675 . 3.550 2.584 2.266 2.884 . 0 0 "[ . 1 . 2]" 1
3 1 12 PHE H 1 12 PHE HB3 2.955 . 4.110 2.771 2.617 2.987 . 0 0 "[ . 1 . 2]" 1
4 1 11 THR MG 1 12 PHE H 2.775 . 3.750 2.872 2.269 3.785 0.035 16 0 "[ . 1 . 2]" 1
5 1 11 THR HA 1 12 PHE H 2.355 . 2.910 2.174 2.047 2.293 . 0 0 "[ . 1 . 2]" 1
6 1 11 THR HB 1 12 PHE H 2.995 . 4.190 3.905 2.999 4.228 0.038 6 0 "[ . 1 . 2]" 1
7 1 12 PHE H 1 12 PHE QD 3.075 . 4.350 4.204 4.023 4.355 0.005 13 0 "[ . 1 . 2]" 1
8 1 10 TYR HA 1 11 THR H 2.395 . 2.990 2.192 2.055 2.381 . 0 0 "[ . 1 . 2]" 1
9 1 10 TYR HB2 1 11 THR H 3.225 . 4.650 4.376 4.098 4.542 . 0 0 "[ . 1 . 2]" 1
10 1 10 TYR HB3 1 11 THR H 3.225 . 4.650 4.172 3.701 4.403 . 0 0 "[ . 1 . 2]" 1
11 1 14 THR H 1 14 THR MG 2.815 . 3.830 2.949 2.761 3.825 . 0 0 "[ . 1 . 2]" 1
12 1 11 THR H 1 11 THR MG 2.985 . 4.170 3.604 2.684 3.912 . 0 0 "[ . 1 . 2]" 1
13 1 11 THR H 1 11 THR HB 2.730 . 3.660 2.791 2.443 3.622 . 0 0 "[ . 1 . 2]" 1
14 1 10 TYR H 1 10 TYR HB2 2.975 . 4.150 2.753 2.570 2.991 . 0 0 "[ . 1 . 2]" 1
15 1 10 TYR H 1 10 TYR HB3 2.975 . 4.150 2.508 2.274 2.792 . 0 0 "[ . 1 . 2]" 1
16 1 10 TYR HA 1 10 TYR QE 3.205 . 4.610 4.563 4.353 4.681 0.071 13 0 "[ . 1 . 2]" 1
17 1 3 TYR QE 1 10 TYR HB2 3.230 . 4.660 4.447 3.872 4.659 . 0 0 "[ . 1 . 2]" 1
18 1 10 TYR H 1 10 TYR QD 3.180 . 4.560 4.178 4.037 4.321 . 0 0 "[ . 1 . 2]" 1
19 1 9 THR HA 1 10 TYR H 2.350 . 2.900 2.066 1.913 2.346 . 0 0 "[ . 1 . 2]" 1
20 1 9 THR H 1 9 THR HB 2.610 . 3.420 2.572 2.479 2.740 . 0 0 "[ . 1 . 2]" 1
21 1 9 THR MG 1 10 TYR H 2.755 . 3.710 2.834 2.453 3.712 0.002 18 0 "[ . 1 . 2]" 1
22 1 9 THR H 1 9 THR MG 3.115 . 4.430 3.610 2.146 3.828 . 0 0 "[ . 1 . 2]" 1
23 1 8 GLN H 1 9 THR H 3.195 . 4.590 4.348 4.204 4.467 . 0 0 "[ . 1 . 2]" 1
24 1 8 GLN HA 1 9 THR H 2.345 . 2.890 2.156 2.125 2.225 . 0 0 "[ . 1 . 2]" 1
25 1 5 CYS H 1 5 CYS HB2 2.950 . 4.100 2.943 2.782 3.080 . 0 0 "[ . 1 . 2]" 1
26 1 5 CYS H 1 5 CYS HB3 2.950 . 4.100 2.562 2.338 2.756 . 0 0 "[ . 1 . 2]" 1
27 1 4 THR HB 1 5 CYS H 3.025 . 4.250 4.195 4.055 4.274 0.024 19 0 "[ . 1 . 2]" 1
28 1 4 THR HA 1 5 CYS H 2.350 . 2.900 2.115 2.076 2.208 . 0 0 "[ . 1 . 2]" 1
29 1 4 THR MG 1 5 CYS H 2.830 . 3.860 2.849 2.691 3.099 . 0 0 "[ . 1 . 2]" 1
30 1 4 THR H 1 4 THR MG 2.955 . 4.110 3.877 3.814 3.939 . 0 0 "[ . 1 . 2]" 1
31 1 4 THR H 1 4 THR HB 2.710 . 3.620 2.727 2.605 2.885 . 0 0 "[ . 1 . 2]" 1
32 1 4 THR H 1 5 CYS H 3.270 . 4.740 4.197 4.099 4.334 . 0 0 "[ . 1 . 2]" 1
33 1 3 TYR HA 1 4 THR H 2.410 . 3.020 2.399 2.176 2.555 . 0 0 "[ . 1 . 2]" 1
34 1 3 TYR HA 1 3 TYR QD 2.900 . 4.000 2.790 2.537 3.770 . 0 0 "[ . 1 . 2]" 1
35 1 2 SER HA 1 3 TYR H 2.415 . 3.030 2.271 2.118 2.455 . 0 0 "[ . 1 . 2]" 1
36 1 2 SER HB2 1 3 TYR H 2.790 . 3.780 3.763 3.293 3.866 0.086 14 0 "[ . 1 . 2]" 1
37 1 2 SER HB3 1 3 TYR H 2.790 . 3.780 3.050 2.321 3.795 0.015 12 0 "[ . 1 . 2]" 1
38 1 3 TYR H 1 3 TYR HB2 2.985 . 4.170 3.246 3.029 3.964 . 0 0 "[ . 1 . 2]" 1
39 1 3 TYR H 1 3 TYR HB3 2.985 . 4.170 2.625 2.328 3.209 . 0 0 "[ . 1 . 2]" 1
40 1 1 CYS HB2 1 2 SER H 3.270 . 4.740 4.438 4.044 4.546 . 0 0 "[ . 1 . 2]" 1
41 1 1 CYS HB3 1 2 SER H 3.270 . 4.740 3.775 2.964 4.113 . 0 0 "[ . 1 . 2]" 1
42 1 1 CYS HA 1 2 SER H 2.440 . 3.080 2.168 2.074 2.230 . 0 0 "[ . 1 . 2]" 1
43 1 14 THR MG 1 15 CYS H 3.135 . 4.470 3.783 2.719 4.052 . 0 0 "[ . 1 . 2]" 1
44 1 14 THR HA 1 15 CYS H 2.530 . 3.260 2.147 2.065 2.211 . 0 0 "[ . 1 . 2]" 1
45 1 14 THR HB 1 15 CYS H 2.945 . 4.090 3.690 3.289 3.987 . 0 0 "[ . 1 . 2]" 1
46 1 15 CYS H 1 16 GLU H 2.795 . 3.790 2.614 2.381 2.891 . 0 0 "[ . 1 . 2]" 1
47 1 16 GLU H 1 16 GLU HG2 3.155 . 4.510 3.565 2.049 4.534 0.024 1 0 "[ . 1 . 2]" 1
48 1 16 GLU H 1 16 GLU HG3 3.155 . 4.510 3.518 2.251 4.510 0.000 18 0 "[ . 1 . 2]" 1
49 1 16 GLU H 1 16 GLU HB2 2.730 . 3.660 2.592 2.295 3.609 . 0 0 "[ . 1 . 2]" 1
50 1 16 GLU H 1 16 GLU HB3 2.730 . 3.660 3.229 2.439 3.629 . 0 0 "[ . 1 . 2]" 1
51 1 16 GLU H 1 17 GLU H 2.745 . 3.690 2.607 2.399 2.872 . 0 0 "[ . 1 . 2]" 1
52 1 17 GLU H 1 17 GLU HG2 3.550 . 5.300 3.667 2.297 4.609 . 0 0 "[ . 1 . 2]" 1
53 1 17 GLU H 1 17 GLU HG3 3.550 . 5.300 3.416 2.294 4.540 . 0 0 "[ . 1 . 2]" 1
54 1 17 GLU H 1 17 GLU HB2 2.840 . 3.880 2.493 2.295 2.782 . 0 0 "[ . 1 . 2]" 1
55 1 17 GLU H 1 17 GLU HB3 2.840 . 3.880 3.172 2.328 3.650 . 0 0 "[ . 1 . 2]" 1
56 1 18 ALA H 1 18 ALA MB 2.490 . 3.180 2.229 2.196 2.257 . 0 0 "[ . 1 . 2]" 1
57 1 17 GLU HG2 1 18 ALA H 3.650 . 5.500 4.659 3.694 5.196 . 0 0 "[ . 1 . 2]" 1
58 1 17 GLU HG3 1 18 ALA H 3.650 . 5.500 4.639 3.933 5.282 . 0 0 "[ . 1 . 2]" 1
59 1 15 CYS HA 1 18 ALA H 3.115 . 4.430 3.154 2.875 3.327 . 0 0 "[ . 1 . 2]" 1
60 1 17 GLU H 1 18 ALA H 2.640 . 3.480 2.396 2.193 2.561 . 0 0 "[ . 1 . 2]" 1
61 1 18 ALA MB 1 19 LYS H 2.735 . 3.670 2.724 2.574 3.046 . 0 0 "[ . 1 . 2]" 1
62 1 18 ALA H 1 19 LYS H 2.530 . 3.260 2.702 2.505 2.857 . 0 0 "[ . 1 . 2]" 1
63 1 19 LYS H 1 19 LYS HE2 3.650 . 5.500 4.289 3.682 5.321 . 0 0 "[ . 1 . 2]" 1
64 1 19 LYS H 1 19 LYS HE3 3.650 . 5.500 4.693 3.697 5.537 0.037 5 0 "[ . 1 . 2]" 1
65 1 20 LYS H 1 20 LYS HD2 3.650 . 5.500 4.997 4.656 5.312 . 0 0 "[ . 1 . 2]" 1
66 1 20 LYS H 1 20 LYS HD3 3.650 . 5.500 4.864 4.462 5.243 . 0 0 "[ . 1 . 2]" 1
67 1 20 LYS H 1 20 LYS HG2 3.300 . 4.800 4.466 4.216 4.808 0.008 13 0 "[ . 1 . 2]" 1
68 1 20 LYS H 1 20 LYS HG3 3.300 . 4.800 4.538 4.294 4.680 . 0 0 "[ . 1 . 2]" 1
69 1 21 MET H 1 21 MET HB2 2.875 . 3.950 2.581 2.324 3.034 . 0 0 "[ . 1 . 2]" 1
70 1 21 MET H 1 21 MET HB3 2.875 . 3.950 2.442 2.372 2.558 . 0 0 "[ . 1 . 2]" 1
71 1 21 MET H 1 21 MET HG2 3.650 . 5.500 4.576 4.429 4.759 . 0 0 "[ . 1 . 2]" 1
72 1 21 MET H 1 21 MET HG3 3.650 . 5.500 4.385 4.312 4.486 . 0 0 "[ . 1 . 2]" 1
73 1 20 LYS H 1 21 MET H 2.740 . 3.680 2.077 1.919 2.201 . 0 0 "[ . 1 . 2]" 1
74 1 2 SER HA 1 12 PHE H 3.070 . 4.340 3.124 2.605 4.101 . 0 0 "[ . 1 . 2]" 1
75 1 21 MET HA 1 22 LYS H 2.555 . 3.310 2.080 1.931 2.189 . 0 0 "[ . 1 . 2]" 1
76 1 21 MET HB2 1 22 LYS H 3.185 . 4.570 4.282 3.811 4.511 . 0 0 "[ . 1 . 2]" 1
77 1 22 LYS H 1 22 LYS HG2 3.620 . 5.440 2.971 1.800 4.616 . 0 0 "[ . 1 . 2]" 1
78 1 22 LYS H 1 22 LYS HG3 3.620 . 5.440 2.961 2.122 4.539 . 0 0 "[ . 1 . 2]" 1
79 1 21 MET HB3 1 22 LYS H 3.185 . 4.570 4.267 3.765 4.435 . 0 0 "[ . 1 . 2]" 1
80 1 21 MET H 1 22 LYS H 3.025 . 4.250 4.224 3.752 4.405 0.155 20 0 "[ . 1 . 2]" 1
81 1 22 LYS HA 1 23 LYS H 2.495 . 3.190 2.259 2.014 2.778 . 0 0 "[ . 1 . 2]" 1
82 1 23 LYS H 1 24 ARG H 3.365 . 4.930 4.353 3.944 4.568 . 0 0 "[ . 1 . 2]" 1
83 1 24 ARG H 1 25 CYS H 3.450 . 5.100 3.522 1.962 4.316 . 0 0 "[ . 1 . 2]" 1
84 1 23 LYS HA 1 24 ARG H 2.480 . 3.160 2.199 2.014 2.543 . 0 0 "[ . 1 . 2]" 1
85 1 24 ARG H 1 24 ARG HB2 2.935 . 4.070 3.168 2.763 3.605 . 0 0 "[ . 1 . 2]" 1
86 1 24 ARG H 1 24 ARG HB3 2.935 . 4.070 2.782 2.412 3.654 . 0 0 "[ . 1 . 2]" 1
87 1 24 ARG H 1 24 ARG HG2 3.645 . 5.490 4.582 4.321 4.958 . 0 0 "[ . 1 . 2]" 1
88 1 24 ARG H 1 24 ARG HG3 3.645 . 5.490 4.673 4.367 4.941 . 0 0 "[ . 1 . 2]" 1
89 1 24 ARG HA 1 25 CYS H 2.655 . 3.510 2.430 1.954 3.526 0.016 19 0 "[ . 1 . 2]" 1
90 1 3 TYR QD 1 4 THR H 3.025 . 4.250 3.017 2.746 3.201 . 0 0 "[ . 1 . 2]" 1
91 1 4 THR HA 1 9 THR MG 3.295 . 4.790 3.819 3.261 4.886 0.096 17 0 "[ . 1 . 2]" 1
92 1 5 CYS H 1 8 GLN HB2 3.585 . 5.370 3.725 3.115 5.113 . 0 0 "[ . 1 . 2]" 1
93 1 5 CYS H 1 8 GLN HB3 3.585 . 5.370 4.344 3.283 5.004 . 0 0 "[ . 1 . 2]" 1
94 1 3 TYR QE 1 5 CYS H 3.155 . 4.510 4.381 4.153 4.559 0.049 17 0 "[ . 1 . 2]" 1
95 1 5 CYS H 1 8 GLN H 3.035 . 4.270 3.628 3.429 3.788 . 0 0 "[ . 1 . 2]" 1
96 1 5 CYS HB3 1 10 TYR QD 3.360 . 4.920 4.474 3.309 4.960 0.040 11 0 "[ . 1 . 2]" 1
97 1 3 TYR QE 1 5 CYS HB3 2.940 . 4.080 3.921 3.509 4.119 0.039 19 0 "[ . 1 . 2]" 1
98 1 3 TYR QE 1 4 THR HA 3.455 . 5.110 5.098 4.926 5.194 0.084 14 0 "[ . 1 . 2]" 1
99 1 10 TYR QD 1 11 THR H 3.235 . 4.670 3.757 3.198 4.187 . 0 0 "[ . 1 . 2]" 1
100 1 12 PHE QD 1 18 ALA HA 3.025 . 4.250 3.466 3.204 4.108 . 0 0 "[ . 1 . 2]" 1
101 1 12 PHE QE 1 13 PRO HD2 3.245 . 4.690 3.706 3.492 3.936 . 0 0 "[ . 1 . 2]" 1
102 1 12 PHE HB3 1 14 THR H 3.015 . 4.230 4.199 3.915 4.262 0.032 10 0 "[ . 1 . 2]" 1
103 1 14 THR H 1 17 GLU H 3.420 . 5.040 4.893 4.680 5.110 0.070 7 0 "[ . 1 . 2]" 1
104 1 1 CYS HB3 1 15 CYS HA 3.210 . 4.620 3.172 2.083 3.935 . 0 0 "[ . 1 . 2]" 1
105 1 14 THR MG 1 16 GLU H 3.130 . 4.460 4.162 2.162 4.479 0.019 17 0 "[ . 1 . 2]" 1
106 1 14 THR HB 1 16 GLU H 2.745 . 3.690 3.344 2.895 3.782 0.092 12 0 "[ . 1 . 2]" 1
107 1 16 GLU H 1 18 ALA H 3.235 . 4.670 3.847 3.671 4.016 . 0 0 "[ . 1 . 2]" 1
108 1 14 THR HB 1 17 GLU H 3.355 . 4.910 2.540 2.232 2.737 . 0 0 "[ . 1 . 2]" 1
109 1 12 PHE HB3 1 18 ALA MB 3.130 . 4.460 2.189 1.941 2.918 . 0 0 "[ . 1 . 2]" 1
110 1 19 LYS H 1 19 LYS HD2 3.650 . 5.500 4.605 2.504 5.561 0.061 20 0 "[ . 1 . 2]" 1
111 1 19 LYS H 1 19 LYS HD3 3.650 . 5.500 4.494 2.785 5.123 . 0 0 "[ . 1 . 2]" 1
112 1 3 TYR QE 1 24 ARG H 3.320 . 4.840 4.101 3.106 4.895 0.055 12 0 "[ . 1 . 2]" 1
113 1 4 THR HA 1 4 THR MG 2.645 . 3.490 2.325 2.260 2.395 . 0 0 "[ . 1 . 2]" 1
114 1 4 THR MG 1 9 THR HA 2.915 . 4.030 2.980 2.524 3.791 . 0 0 "[ . 1 . 2]" 1
115 1 9 THR HA 1 9 THR MG 2.630 . 3.460 2.432 2.281 3.232 . 0 0 "[ . 1 . 2]" 1
116 1 5 CYS HA 1 25 CYS HB2 3.230 . 4.660 3.624 2.087 4.713 0.053 18 0 "[ . 1 . 2]" 1
117 1 5 CYS HA 1 25 CYS HB3 3.230 . 4.660 3.804 2.123 4.751 0.091 12 0 "[ . 1 . 2]" 1
118 1 5 CYS HA 1 6 DPR HD2 2.685 . 3.570 2.557 2.456 2.708 . 0 0 "[ . 1 . 2]" 1
119 1 4 THR MG 1 5 CYS HA 3.375 . 4.950 3.905 3.598 4.126 . 0 0 "[ . 1 . 2]" 1
120 1 10 TYR HA 1 10 TYR QD 2.795 . 3.790 2.737 2.430 3.066 . 0 0 "[ . 1 . 2]" 1
121 1 9 THR HA 1 10 TYR QD 3.650 . 5.500 5.596 5.520 5.646 0.146 3 0 "[ . 1 . 2]" 1
122 1 5 CYS HB2 1 10 TYR QD 3.360 . 4.920 4.501 3.596 4.965 0.045 11 0 "[ . 1 . 2]" 1
123 1 3 TYR QE 1 5 CYS HB2 2.940 . 4.080 2.231 1.914 2.508 . 0 0 "[ . 1 . 2]" 1
124 1 3 TYR QE 1 10 TYR HB3 3.230 . 4.660 4.319 2.955 4.542 . 0 0 "[ . 1 . 2]" 1
125 1 11 THR HA 1 11 THR MG 2.670 . 3.540 2.330 2.254 2.432 . 0 0 "[ . 1 . 2]" 1
126 1 12 PHE HA 1 13 PRO HD2 2.370 . 2.940 2.111 1.964 2.523 . 0 0 "[ . 1 . 2]" 1
127 1 12 PHE HA 1 13 PRO HD3 2.505 . 3.210 2.455 2.035 2.619 . 0 0 "[ . 1 . 2]" 1
128 1 12 PHE HB3 1 13 PRO HD2 2.855 . 3.910 3.862 3.737 3.970 0.060 1 0 "[ . 1 . 2]" 1
129 1 12 PHE HB2 1 13 PRO HD2 2.980 . 4.160 4.072 3.885 4.181 0.021 7 0 "[ . 1 . 2]" 1
130 1 12 PHE HA 1 12 PHE QE 3.330 . 4.860 4.482 4.281 4.624 . 0 0 "[ . 1 . 2]" 1
131 1 12 PHE HA 1 12 PHE QD 2.705 . 3.610 2.870 2.564 3.103 . 0 0 "[ . 1 . 2]" 1
132 1 11 THR HA 1 12 PHE QD 3.650 . 5.500 5.521 5.336 5.593 0.093 12 0 "[ . 1 . 2]" 1
133 1 12 PHE QD 1 13 PRO HD2 2.725 . 3.650 3.013 2.821 3.154 . 0 0 "[ . 1 . 2]" 1
134 1 12 PHE QD 1 21 MET HG2 3.650 . 5.500 4.398 3.272 5.515 0.015 5 0 "[ . 1 . 2]" 1
135 1 12 PHE QD 1 21 MET HG3 3.650 . 5.500 5.053 4.046 5.551 0.051 11 0 "[ . 1 . 2]" 1
136 1 12 PHE QE 1 18 ALA MB 2.905 . 4.010 3.799 3.405 4.030 0.020 6 0 "[ . 1 . 2]" 1
137 1 12 PHE QD 1 18 ALA MB 2.650 . 3.500 2.442 2.211 2.742 . 0 0 "[ . 1 . 2]" 1
138 1 14 THR HA 1 14 THR MG 2.615 . 3.430 2.214 2.126 2.290 . 0 0 "[ . 1 . 2]" 1
139 1 15 CYS HA 1 18 ALA MB 2.705 . 3.610 2.249 1.994 2.473 . 0 0 "[ . 1 . 2]" 1
140 1 1 CYS HB2 1 15 CYS HA 3.210 . 4.620 2.494 1.992 3.192 . 0 0 "[ . 1 . 2]" 1
141 1 18 ALA MB 1 19 LYS HA 3.160 . 4.520 3.905 3.826 4.029 . 0 0 "[ . 1 . 2]" 1
142 1 19 LYS HA 1 19 LYS HD2 3.565 . 5.330 4.431 2.668 5.446 0.116 13 0 "[ . 1 . 2]" 1
143 1 19 LYS HA 1 19 LYS HD3 3.565 . 5.330 4.534 2.027 4.824 . 0 0 "[ . 1 . 2]" 1
144 1 19 LYS QB 1 19 LYS HE2 3.320 . 4.840 2.808 1.981 4.225 . 0 0 "[ . 1 . 2]" 1
145 1 19 LYS QB 1 19 LYS HE3 3.320 . 4.840 3.035 1.988 4.557 . 0 0 "[ . 1 . 2]" 1
146 1 22 LYS HA 1 22 LYS QD 3.100 . 4.400 3.972 2.057 4.468 0.068 3 0 "[ . 1 . 2]" 1
147 1 23 LYS HA 1 23 LYS HD2 3.650 . 5.500 4.323 2.065 5.530 0.030 17 0 "[ . 1 . 2]" 1
148 1 23 LYS HA 1 23 LYS HD3 3.650 . 5.500 4.284 2.114 5.533 0.033 19 0 "[ . 1 . 2]" 1
149 1 24 ARG HA 1 24 ARG HD2 3.435 . 5.070 4.262 2.547 4.890 . 0 0 "[ . 1 . 2]" 1
150 1 24 ARG HA 1 24 ARG HD3 3.435 . 5.070 4.439 2.143 4.905 . 0 0 "[ . 1 . 2]" 1
151 1 12 PHE HB2 1 18 ALA MB 2.865 . 3.930 2.957 2.789 3.545 . 0 0 "[ . 1 . 2]" 1
152 1 2 SER HA 1 11 THR MG 3.165 . 4.530 3.539 2.891 4.335 . 0 0 "[ . 1 . 2]" 1
153 1 1 CYS QB 1 2 SER H 2.985 . 4.170 3.573 2.893 3.817 . 0 0 "[ . 1 . 2]" 1
154 1 1 CYS QB 1 12 PHE H 3.285 . 4.770 4.095 3.284 4.648 . 0 0 "[ . 1 . 2]" 1
155 1 1 CYS QB 1 12 PHE HB2 3.095 . 4.390 4.226 3.473 4.502 0.112 7 0 "[ . 1 . 2]" 1
156 1 1 CYS QB 1 12 PHE QD 3.195 . 4.590 4.515 4.167 4.683 0.093 20 0 "[ . 1 . 2]" 1
157 1 1 CYS QB 1 15 CYS HA 2.835 . 3.870 2.375 1.973 3.061 . 0 0 "[ . 1 . 2]" 1
158 1 1 CYS QB 1 18 ALA MB 2.975 . 4.150 2.417 1.864 3.383 . 0 0 "[ . 1 . 2]" 1
159 1 2 SER H 1 2 SER QB 2.705 . 3.610 2.527 2.290 2.664 . 0 0 "[ . 1 . 2]" 1
160 1 2 SER QB 1 11 THR HA 3.335 . 4.870 3.633 2.647 4.645 . 0 0 "[ . 1 . 2]" 1
161 1 3 TYR H 1 3 TYR QB 2.680 . 3.560 2.517 2.268 3.079 . 0 0 "[ . 1 . 2]" 1
162 1 3 TYR QB 1 4 THR H 2.655 . 3.510 3.428 2.577 3.554 0.044 14 0 "[ . 1 . 2]" 1
163 1 3 TYR QB 1 10 TYR QB 3.025 . 4.250 2.274 1.927 4.284 0.034 4 0 "[ . 1 . 2]" 1
164 1 3 TYR QE 1 5 CYS QB 2.680 . 3.560 2.218 1.906 2.487 . 0 0 "[ . 1 . 2]" 1
165 1 3 TYR QE 1 10 TYR QB 2.860 . 3.920 3.892 2.867 4.001 0.081 20 0 "[ . 1 . 2]" 1
166 1 3 TYR QE 1 23 LYS QB 2.755 . 3.710 2.932 2.068 3.756 0.046 17 0 "[ . 1 . 2]" 1
167 1 3 TYR QE 1 23 LYS QD 2.985 . 4.170 3.537 2.315 4.230 0.060 3 0 "[ . 1 . 2]" 1
168 1 5 CYS H 1 5 CYS QB 2.665 . 3.530 2.408 2.268 2.531 . 0 0 "[ . 1 . 2]" 1
169 1 5 CYS H 1 8 GLN QB 3.220 . 4.640 3.377 3.051 3.848 . 0 0 "[ . 1 . 2]" 1
170 1 6 DPR HA 1 7 PRO QG 3.010 . 4.220 3.931 3.906 3.954 . 0 0 "[ . 1 . 2]" 1
171 1 6 DPR HB2 1 7 PRO QD 2.985 . 4.170 3.937 3.790 4.060 . 0 0 "[ . 1 . 2]" 1
172 1 7 PRO QB 1 8 GLN H 2.875 . 3.950 3.756 3.647 3.850 . 0 0 "[ . 1 . 2]" 1
173 1 7 PRO QG 1 8 GLN H 2.790 . 3.780 3.310 3.118 3.545 . 0 0 "[ . 1 . 2]" 1
174 1 7 PRO QD 1 8 GLN H 2.730 . 3.660 2.507 2.262 2.755 . 0 0 "[ . 1 . 2]" 1
175 1 8 GLN H 1 8 GLN QB 2.720 . 3.640 2.424 2.251 2.546 . 0 0 "[ . 1 . 2]" 1
176 1 10 TYR H 1 10 TYR QB 2.545 . 3.290 2.323 2.132 2.547 . 0 0 "[ . 1 . 2]" 1
177 1 10 TYR QB 1 11 THR H 2.850 . 3.900 3.798 3.444 3.953 0.053 18 0 "[ . 1 . 2]" 1
178 1 12 PHE HA 1 13 PRO QB 3.340 . 4.880 4.692 4.560 4.748 . 0 0 "[ . 1 . 2]" 1
179 1 12 PHE QD 1 21 MET QB 3.300 . 4.800 4.328 3.938 4.814 0.014 5 0 "[ . 1 . 2]" 1
180 1 12 PHE QE 1 21 MET QB 3.155 . 4.510 3.315 2.713 3.907 . 0 0 "[ . 1 . 2]" 1
181 1 12 PHE QE 1 21 MET QG 3.020 . 4.240 2.631 2.002 3.380 . 0 0 "[ . 1 . 2]" 1
182 1 13 PRO QB 1 14 THR H 2.760 . 3.720 2.551 2.003 2.955 . 0 0 "[ . 1 . 2]" 1
183 1 13 PRO QG 1 14 THR H 3.015 . 4.230 2.321 1.986 3.698 . 0 0 "[ . 1 . 2]" 1
184 1 15 CYS H 1 15 CYS QB 2.605 . 3.410 2.239 2.169 2.295 . 0 0 "[ . 1 . 2]" 1
185 1 15 CYS QB 1 16 GLU H 2.970 . 4.140 2.807 2.691 3.028 . 0 0 "[ . 1 . 2]" 1
186 1 15 CYS QB 1 18 ALA MB 2.950 . 4.100 3.941 3.635 4.117 0.017 2 0 "[ . 1 . 2]" 1
187 1 16 GLU H 1 16 GLU QB 2.460 . 3.120 2.425 2.179 2.701 . 0 0 "[ . 1 . 2]" 1
188 1 17 GLU H 1 17 GLU QB 2.495 . 3.190 2.322 2.181 2.483 . 0 0 "[ . 1 . 2]" 1
189 1 17 GLU H 1 17 GLU QG 3.170 . 4.540 2.946 2.266 4.003 . 0 0 "[ . 1 . 2]" 1
190 1 19 LYS H 1 19 LYS QG 2.850 . 3.900 2.483 1.878 3.949 0.049 20 0 "[ . 1 . 2]" 1
191 1 19 LYS HA 1 19 LYS QD 3.210 . 4.620 3.936 2.016 4.515 . 0 0 "[ . 1 . 2]" 1
192 1 19 LYS QB 1 19 LYS QE 2.985 . 4.170 2.409 1.941 3.893 . 0 0 "[ . 1 . 2]" 1
193 1 20 LYS H 1 20 LYS QB 2.545 . 3.290 2.297 2.150 2.451 . 0 0 "[ . 1 . 2]" 1
194 1 20 LYS H 1 20 LYS QG 2.985 . 4.170 3.997 3.895 4.099 . 0 0 "[ . 1 . 2]" 1
195 1 20 LYS QD 1 21 MET H 3.570 . 5.340 4.533 4.113 5.032 . 0 0 "[ . 1 . 2]" 1
196 1 21 MET H 1 21 MET QB 2.485 . 3.170 2.224 2.156 2.395 . 0 0 "[ . 1 . 2]" 1
197 1 21 MET H 1 21 MET QG 3.265 . 4.730 3.985 3.891 4.042 . 0 0 "[ . 1 . 2]" 1
198 1 21 MET QB 1 22 LYS H 2.910 . 4.020 3.807 3.374 3.976 . 0 0 "[ . 1 . 2]" 1
199 1 22 LYS H 1 22 LYS QB 2.635 . 3.470 2.524 2.250 2.998 . 0 0 "[ . 1 . 2]" 1
200 1 22 LYS H 1 22 LYS QG 3.195 . 4.590 2.357 1.787 4.045 0.013 13 0 "[ . 1 . 2]" 1
201 1 22 LYS QB 1 23 LYS H 2.940 . 4.080 2.864 1.942 3.831 . 0 0 "[ . 1 . 2]" 1
202 1 23 LYS H 1 23 LYS QG 2.940 . 4.080 2.531 1.963 3.997 . 0 0 "[ . 1 . 2]" 1
203 1 23 LYS H 1 23 LYS QD 3.570 . 5.340 3.835 2.070 4.487 . 0 0 "[ . 1 . 2]" 1
204 1 23 LYS HA 1 23 LYS QD 3.235 . 4.670 3.770 2.053 4.565 . 0 0 "[ . 1 . 2]" 1
205 1 23 LYS QG 1 24 ARG H 3.240 . 4.680 4.066 2.255 4.584 . 0 0 "[ . 1 . 2]" 1
206 1 24 ARG H 1 24 ARG QB 2.540 . 3.280 2.604 2.284 3.111 . 0 0 "[ . 1 . 2]" 1
207 1 24 ARG H 1 24 ARG QG 3.260 . 4.720 4.106 3.978 4.223 . 0 0 "[ . 1 . 2]" 1
208 1 24 ARG HA 1 24 ARG QD 3.070 . 4.340 3.785 2.131 4.266 . 0 0 "[ . 1 . 2]" 1
209 1 24 ARG QB 1 24 ARG QG 2.075 . 2.350 2.064 1.980 2.092 . 0 0 "[ . 1 . 2]" 1
210 1 24 ARG QB 1 25 CYS H 3.100 . 4.400 3.569 1.866 4.022 . 0 0 "[ . 1 . 2]" 1
211 1 24 ARG QG 1 24 ARG QH1 3.230 . 4.660 3.812 2.731 3.949 . 0 0 "[ . 1 . 2]" 1
212 1 24 ARG QG 1 25 CYS H 3.570 . 5.340 3.420 2.334 4.155 . 0 0 "[ . 1 . 2]" 1
213 1 24 ARG QD 1 24 ARG QH1 2.725 . 3.650 1.988 1.837 2.104 . 0 0 "[ . 1 . 2]" 1
214 1 25 CYS H 1 25 CYS QB 2.635 . 3.470 2.639 2.278 3.135 . 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 14
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 21.076
_Distance_constraint_stats_list.Viol_max 0.064
_Distance_constraint_stats_list.Viol_rms 0.0109
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0263
_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 TYR 0.063 0.032 9 0 "[ . 1 . 2]"
1 5 CYS 0.121 0.034 20 0 "[ . 1 . 2]"
1 8 GLN 0.121 0.034 20 0 "[ . 1 . 2]"
1 10 TYR 0.063 0.032 9 0 "[ . 1 . 2]"
1 14 THR 0.331 0.053 10 0 "[ . 1 . 2]"
1 17 GLU 0.539 0.064 19 0 "[ . 1 . 2]"
1 18 ALA 0.331 0.053 10 0 "[ . 1 . 2]"
1 20 LYS 0.453 0.064 19 0 "[ . 1 . 2]"
1 21 MET 0.085 0.059 20 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 TYR H 1 10 TYR O 0.000 . 2.000 1.823 1.690 2.032 0.032 9 0 "[ . 1 . 2]" 2
2 1 3 TYR N 1 10 TYR O 0.000 . 3.000 2.750 2.673 2.863 . 0 0 "[ . 1 . 2]" 2
3 1 5 CYS H 1 8 GLN O 0.000 . 2.000 1.803 1.716 1.928 . 0 0 "[ . 1 . 2]" 2
4 1 5 CYS N 1 8 GLN O 0.000 . 3.000 2.745 2.683 2.848 . 0 0 "[ . 1 . 2]" 2
5 1 5 CYS O 1 8 GLN H 0.000 . 2.000 1.976 1.845 2.034 0.034 20 0 "[ . 1 . 2]" 2
6 1 5 CYS O 1 8 GLN N 0.000 . 3.000 2.881 2.754 2.941 . 0 0 "[ . 1 . 2]" 2
7 1 3 TYR O 1 10 TYR H 0.000 . 2.000 1.752 1.677 1.905 . 0 0 "[ . 1 . 2]" 2
8 1 3 TYR O 1 10 TYR N 0.000 . 3.000 2.688 2.635 2.763 . 0 0 "[ . 1 . 2]" 2
9 1 14 THR O 1 18 ALA H 0.000 . 2.000 1.993 1.822 2.053 0.053 10 0 "[ . 1 . 2]" 2
10 1 14 THR O 1 18 ALA N 0.000 . 3.000 2.844 2.765 2.932 . 0 0 "[ . 1 . 2]" 2
11 1 17 GLU O 1 20 LYS H 0.000 . 2.000 2.005 1.886 2.064 0.064 19 0 "[ . 1 . 2]" 2
12 1 17 GLU O 1 20 LYS N 0.000 . 3.000 2.849 2.780 2.898 . 0 0 "[ . 1 . 2]" 2
13 1 17 GLU O 1 21 MET H 0.000 . 2.000 1.782 1.626 2.059 0.059 20 0 "[ . 1 . 2]" 2
14 1 17 GLU O 1 21 MET N 0.000 . 3.000 2.698 2.609 2.831 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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