NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451806 |
2rps   |
11054 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rps
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 215
_Distance_constraint_stats_list.Viol_count 308
_Distance_constraint_stats_list.Viol_total 111.703
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0071
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0181
_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 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.214 0.074 20 0 "[ . 1 . 2]"
1 3 GLN 0.156 0.039 13 0 "[ . 1 . 2]"
1 4 ILE 0.415 0.094 19 0 "[ . 1 . 2]"
1 5 LEU 0.506 0.056 6 0 "[ . 1 . 2]"
1 6 ARG 0.593 0.056 6 0 "[ . 1 . 2]"
1 7 CYS 0.256 0.049 13 0 "[ . 1 . 2]"
1 8 PRO 0.557 0.079 8 0 "[ . 1 . 2]"
1 9 ASP 0.368 0.079 8 0 "[ . 1 . 2]"
1 10 GLY 0.048 0.018 20 0 "[ . 1 . 2]"
1 11 MET 0.147 0.029 19 0 "[ . 1 . 2]"
1 12 GLN 0.076 0.029 19 0 "[ . 1 . 2]"
1 13 MET 0.070 0.028 18 0 "[ . 1 . 2]"
1 14 LEU 0.124 0.029 18 0 "[ . 1 . 2]"
1 15 ARG 0.073 0.033 19 0 "[ . 1 . 2]"
1 16 SER 0.161 0.033 19 0 "[ . 1 . 2]"
1 17 GLY 0.072 0.019 20 0 "[ . 1 . 2]"
1 18 GLN 0.059 0.017 19 0 "[ . 1 . 2]"
1 19 CYS 0.157 0.057 3 0 "[ . 1 . 2]"
1 20 VAL 0.030 0.012 14 0 "[ . 1 . 2]"
1 21 ALA 0.095 0.029 9 0 "[ . 1 . 2]"
1 22 THR 0.180 0.055 20 0 "[ . 1 . 2]"
1 23 THR 0.169 0.055 20 0 "[ . 1 . 2]"
1 24 GLU 0.475 0.100 19 0 "[ . 1 . 2]"
1 25 PRO 0.071 0.037 9 0 "[ . 1 . 2]"
1 26 PRO 0.011 0.006 13 0 "[ . 1 . 2]"
1 27 PHE 0.467 0.064 18 0 "[ . 1 . 2]"
1 28 ASP 0.367 0.069 5 0 "[ . 1 . 2]"
1 29 PRO 0.346 0.058 6 0 "[ . 1 . 2]"
1 30 ASP 0.820 0.058 6 0 "[ . 1 . 2]"
1 31 SER 0.736 0.055 19 0 "[ . 1 . 2]"
1 32 TYR 0.427 0.042 18 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 SER HA 1 2 VAL H 2.900 . 2.900 2.444 2.150 2.896 . 0 0 "[ . 1 . 2]" 1
2 1 2 VAL H 1 2 VAL HA 2.900 . 2.900 2.819 2.272 2.917 0.017 18 0 "[ . 1 . 2]" 1
3 1 2 VAL H 1 2 VAL HB 3.500 . 3.500 2.816 2.532 3.574 0.074 20 0 "[ . 1 . 2]" 1
4 1 2 VAL H 1 3 GLN H 5.000 . 5.000 4.190 2.288 4.639 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL HA 1 3 GLN H 2.900 . 2.900 2.332 2.145 2.887 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL HB 1 3 GLN H 5.000 . 5.000 4.005 3.268 4.649 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLN H 1 3 GLN HA 2.900 . 2.900 2.867 2.772 2.939 0.039 13 0 "[ . 1 . 2]" 1
8 1 3 GLN HA 1 4 ILE H 2.900 . 2.900 2.434 2.136 2.738 . 0 0 "[ . 1 . 2]" 1
9 1 3 GLN HB2 1 4 ILE H 5.000 . 5.000 3.479 1.971 4.516 . 0 0 "[ . 1 . 2]" 1
10 1 3 GLN HB2 1 5 LEU H 5.000 . 5.000 3.723 2.398 5.021 0.021 6 0 "[ . 1 . 2]" 1
11 1 3 GLN HB2 1 6 ARG H 6.000 . 6.000 5.006 2.944 5.992 . 0 0 "[ . 1 . 2]" 1
12 1 4 ILE H 1 4 ILE HB 3.500 . 3.500 3.070 2.557 3.594 0.094 19 0 "[ . 1 . 2]" 1
13 1 4 ILE H 1 5 LEU H 2.900 . 2.900 2.570 1.988 2.916 0.016 17 0 "[ . 1 . 2]" 1
14 1 4 ILE HA 1 5 LEU H 3.500 . 3.500 3.074 2.551 3.502 0.002 1 0 "[ . 1 . 2]" 1
15 1 4 ILE HB 1 5 LEU H 5.000 . 5.000 4.222 3.730 4.655 . 0 0 "[ . 1 . 2]" 1
16 1 4 ILE HG13 1 5 LEU H 5.000 . 5.000 4.204 2.014 4.731 . 0 0 "[ . 1 . 2]" 1
17 1 5 LEU H 1 5 LEU HA 2.900 . 2.900 2.867 2.792 2.940 0.040 9 0 "[ . 1 . 2]" 1
18 1 5 LEU H 1 5 LEU HG 5.000 . 5.000 3.670 1.918 4.643 . 0 0 "[ . 1 . 2]" 1
19 1 5 LEU HA 1 6 ARG H 3.500 . 3.500 2.994 2.184 3.556 0.056 6 0 "[ . 1 . 2]" 1
20 1 5 LEU H 1 6 ARG H 3.500 . 3.500 2.784 1.979 3.527 0.027 8 0 "[ . 1 . 2]" 1
21 1 6 ARG H 1 6 ARG HA 2.900 . 2.900 2.639 2.272 2.929 0.029 2 0 "[ . 1 . 2]" 1
22 1 6 ARG H 1 6 ARG HB2 3.500 . 3.500 2.767 2.163 3.547 0.047 20 0 "[ . 1 . 2]" 1
23 1 6 ARG H 1 6 ARG HB3 3.500 . 3.500 3.263 2.317 3.535 0.035 13 0 "[ . 1 . 2]" 1
24 1 6 ARG H 1 7 CYS H 5.000 . 5.000 4.039 2.887 4.638 . 0 0 "[ . 1 . 2]" 1
25 1 6 ARG H 1 7 CYS HA 6.000 . 6.000 5.324 4.475 5.604 . 0 0 "[ . 1 . 2]" 1
26 1 6 ARG HA 1 7 CYS H 2.900 . 2.900 2.382 2.140 2.903 0.003 8 0 "[ . 1 . 2]" 1
27 1 6 ARG HB2 1 7 CYS H 5.000 . 5.000 4.118 2.587 4.659 . 0 0 "[ . 1 . 2]" 1
28 1 6 ARG HB3 1 7 CYS H 5.000 . 5.000 3.731 1.954 4.479 . 0 0 "[ . 1 . 2]" 1
29 1 7 CYS H 1 7 CYS HB2 2.900 . 2.900 2.559 2.147 2.920 0.020 9 0 "[ . 1 . 2]" 1
30 1 7 CYS HA 1 7 CYS HB3 2.900 . 2.900 2.636 2.435 2.904 0.004 11 0 "[ . 1 . 2]" 1
31 1 7 CYS H 1 8 PRO HD3 5.000 . 5.000 3.517 2.291 4.883 . 0 0 "[ . 1 . 2]" 1
32 1 7 CYS H 1 8 PRO HD2 5.000 . 5.000 4.406 3.672 5.049 0.049 13 0 "[ . 1 . 2]" 1
33 1 7 CYS HA 1 8 PRO HD3 2.900 . 2.900 2.536 2.053 2.924 0.024 8 0 "[ . 1 . 2]" 1
34 1 7 CYS HA 1 8 PRO HD2 2.900 . 2.900 2.414 1.883 2.907 0.007 3 0 "[ . 1 . 2]" 1
35 1 7 CYS HB3 1 11 MET H 5.000 . 5.000 4.224 3.567 4.979 . 0 0 "[ . 1 . 2]" 1
36 1 7 CYS HB3 1 13 MET H 5.000 . 5.000 4.684 4.141 5.011 0.011 7 0 "[ . 1 . 2]" 1
37 1 8 PRO HA 1 9 ASP H 2.900 . 2.900 2.634 2.487 2.810 . 0 0 "[ . 1 . 2]" 1
38 1 8 PRO HB3 1 9 ASP H 2.900 . 2.900 2.645 2.399 2.979 0.079 8 0 "[ . 1 . 2]" 1
39 1 8 PRO HB2 1 9 ASP H 2.900 . 2.900 2.504 1.951 2.922 0.022 3 0 "[ . 1 . 2]" 1
40 1 8 PRO HG2 1 9 ASP H 5.000 . 5.000 4.569 3.985 4.959 . 0 0 "[ . 1 . 2]" 1
41 1 8 PRO HA 1 11 MET H 6.000 . 6.000 5.183 4.873 5.319 . 0 0 "[ . 1 . 2]" 1
42 1 9 ASP H 1 9 ASP HA 2.900 . 2.900 2.799 2.765 2.839 . 0 0 "[ . 1 . 2]" 1
43 1 9 ASP HA 1 10 GLY H 2.900 . 2.900 2.175 2.142 2.328 . 0 0 "[ . 1 . 2]" 1
44 1 9 ASP H 1 10 GLY H 5.000 . 5.000 4.464 4.012 4.620 . 0 0 "[ . 1 . 2]" 1
45 1 9 ASP HA 1 11 MET H 5.000 . 5.000 3.628 3.278 4.017 . 0 0 "[ . 1 . 2]" 1
46 1 9 ASP H 1 11 MET H 5.000 . 5.000 4.779 4.503 5.001 0.001 4 0 "[ . 1 . 2]" 1
47 1 10 GLY H 1 10 GLY HA2 2.900 . 2.900 2.474 2.343 2.679 . 0 0 "[ . 1 . 2]" 1
48 1 10 GLY H 1 11 MET H 2.900 . 2.900 2.473 1.974 2.777 . 0 0 "[ . 1 . 2]" 1
49 1 10 GLY H 1 11 MET HA 5.000 . 5.000 4.756 4.318 5.018 0.018 20 0 "[ . 1 . 2]" 1
50 1 10 GLY HA3 1 11 MET H 3.500 . 3.500 3.041 2.960 3.430 . 0 0 "[ . 1 . 2]" 1
51 1 10 GLY HA2 1 11 MET H 3.500 . 3.500 3.445 3.096 3.490 . 0 0 "[ . 1 . 2]" 1
52 1 11 MET HA 1 12 GLN H 2.900 . 2.900 2.177 2.140 2.368 . 0 0 "[ . 1 . 2]" 1
53 1 11 MET H 1 12 GLN HA 5.000 . 5.000 4.918 4.599 5.029 0.029 19 0 "[ . 1 . 2]" 1
54 1 11 MET H 1 12 GLN H 5.000 . 5.000 4.309 3.971 4.470 . 0 0 "[ . 1 . 2]" 1
55 1 11 MET HG2 1 12 GLN H 5.000 . 5.000 4.410 3.047 5.002 0.002 17 0 "[ . 1 . 2]" 1
56 1 11 MET HA 1 20 VAL H 5.000 . 5.000 4.885 4.389 5.012 0.012 14 0 "[ . 1 . 2]" 1
57 1 11 MET HA 1 21 ALA H 5.000 . 5.000 4.556 4.283 4.826 . 0 0 "[ . 1 . 2]" 1
58 1 11 MET H 1 21 ALA HA 5.000 . 5.000 4.684 4.196 5.009 0.009 18 0 "[ . 1 . 2]" 1
59 1 11 MET HA 1 22 THR H 3.500 . 3.500 2.915 2.013 3.505 0.005 6 0 "[ . 1 . 2]" 1
60 1 12 GLN HA 1 13 MET H 2.900 . 2.900 2.260 2.144 2.785 . 0 0 "[ . 1 . 2]" 1
61 1 12 GLN H 1 13 MET H 5.000 . 5.000 4.404 3.958 4.568 . 0 0 "[ . 1 . 2]" 1
62 1 12 GLN H 1 19 CYS HA 5.000 . 5.000 4.532 3.853 5.001 0.001 1 0 "[ . 1 . 2]" 1
63 1 12 GLN H 1 20 VAL H 5.000 . 5.000 3.562 2.707 4.095 . 0 0 "[ . 1 . 2]" 1
64 1 12 GLN H 1 21 ALA HA 5.000 . 5.000 3.600 3.122 4.157 . 0 0 "[ . 1 . 2]" 1
65 1 12 GLN H 1 22 THR HA 6.000 . 6.000 5.379 4.172 6.015 0.015 20 0 "[ . 1 . 2]" 1
66 1 12 GLN H 1 22 THR H 5.000 . 5.000 3.904 2.762 4.945 . 0 0 "[ . 1 . 2]" 1
67 1 13 MET H 1 13 MET HA 2.900 . 2.900 2.865 2.797 2.928 0.028 18 0 "[ . 1 . 2]" 1
68 1 13 MET HA 1 14 LEU H 2.900 . 2.900 2.251 2.146 2.411 . 0 0 "[ . 1 . 2]" 1
69 1 13 MET HB3 1 14 LEU H 5.000 . 5.000 3.496 2.402 4.067 . 0 0 "[ . 1 . 2]" 1
70 1 13 MET HB2 1 14 LEU H 5.000 . 5.000 3.720 2.707 4.446 . 0 0 "[ . 1 . 2]" 1
71 1 13 MET HA 1 18 GLN H 6.000 . 6.000 5.490 5.237 5.824 . 0 0 "[ . 1 . 2]" 1
72 1 13 MET HA 1 19 CYS H 5.000 . 5.000 4.538 3.843 5.001 0.001 4 0 "[ . 1 . 2]" 1
73 1 13 MET H 1 19 CYS HA 5.000 . 5.000 4.346 3.925 5.000 0.000 18 0 "[ . 1 . 2]" 1
74 1 13 MET HA 1 20 VAL H 5.000 . 5.000 3.395 2.430 3.938 . 0 0 "[ . 1 . 2]" 1
75 1 14 LEU H 1 14 LEU HG 2.900 . 2.900 2.508 1.995 2.929 0.029 18 0 "[ . 1 . 2]" 1
76 1 14 LEU HA 1 15 ARG H 2.900 . 2.900 2.520 2.378 2.634 . 0 0 "[ . 1 . 2]" 1
77 1 14 LEU HG 1 15 ARG H 5.000 . 5.000 4.519 3.109 4.889 . 0 0 "[ . 1 . 2]" 1
78 1 14 LEU H 1 15 ARG H 5.000 . 5.000 4.498 4.411 4.595 . 0 0 "[ . 1 . 2]" 1
79 1 14 LEU HA 1 16 SER H 5.000 . 5.000 4.320 4.073 4.616 . 0 0 "[ . 1 . 2]" 1
80 1 14 LEU HG 1 16 SER H 6.000 . 6.000 4.608 1.996 5.379 . 0 0 "[ . 1 . 2]" 1
81 1 14 LEU H 1 16 SER H 5.000 . 5.000 4.650 4.459 4.831 . 0 0 "[ . 1 . 2]" 1
82 1 14 LEU HA 1 17 GLY H 5.000 . 5.000 4.556 4.288 4.694 . 0 0 "[ . 1 . 2]" 1
83 1 14 LEU HB3 1 17 GLY H 5.000 . 5.000 4.230 3.097 4.920 . 0 0 "[ . 1 . 2]" 1
84 1 14 LEU HG 1 17 GLY H 5.000 . 5.000 4.227 2.004 5.003 0.003 18 0 "[ . 1 . 2]" 1
85 1 14 LEU H 1 17 GLY HA2 5.000 . 5.000 4.167 3.756 4.665 . 0 0 "[ . 1 . 2]" 1
86 1 14 LEU H 1 17 GLY H 3.500 . 3.500 3.339 3.075 3.519 0.019 20 0 "[ . 1 . 2]" 1
87 1 14 LEU HG 1 18 GLN H 5.000 . 5.000 4.459 2.514 5.004 0.004 7 0 "[ . 1 . 2]" 1
88 1 14 LEU H 1 18 GLN H 5.000 . 5.000 3.996 3.609 4.168 . 0 0 "[ . 1 . 2]" 1
89 1 14 LEU HG 1 19 CYS H 6.000 . 6.000 5.146 4.246 6.020 0.020 11 0 "[ . 1 . 2]" 1
90 1 14 LEU H 1 19 CYS H 5.000 . 5.000 4.927 4.478 5.022 0.022 20 0 "[ . 1 . 2]" 1
91 1 14 LEU H 1 19 CYS HA 3.500 . 3.500 3.363 3.088 3.501 0.001 20 0 "[ . 1 . 2]" 1
92 1 14 LEU H 1 20 VAL H 5.000 . 5.000 4.124 3.573 4.982 . 0 0 "[ . 1 . 2]" 1
93 1 15 ARG H 1 15 ARG HA 2.900 . 2.900 2.795 2.777 2.808 . 0 0 "[ . 1 . 2]" 1
94 1 15 ARG HA 1 16 SER H 3.500 . 3.500 3.496 3.458 3.533 0.033 19 0 "[ . 1 . 2]" 1
95 1 15 ARG H 1 16 SER H 2.900 . 2.900 2.680 2.640 2.732 . 0 0 "[ . 1 . 2]" 1
96 1 15 ARG HA 1 17 GLY H 5.000 . 5.000 4.182 4.035 4.447 . 0 0 "[ . 1 . 2]" 1
97 1 15 ARG H 1 17 GLY H 5.000 . 5.000 4.168 4.056 4.316 . 0 0 "[ . 1 . 2]" 1
98 1 16 SER H 1 16 SER HA 2.900 . 2.900 2.841 2.797 2.916 0.016 18 0 "[ . 1 . 2]" 1
99 1 16 SER H 1 16 SER HB3 3.500 . 3.500 3.458 3.001 3.522 0.022 11 0 "[ . 1 . 2]" 1
100 1 16 SER H 1 16 SER HB2 3.500 . 3.500 2.596 2.162 3.483 . 0 0 "[ . 1 . 2]" 1
101 1 16 SER HA 1 17 GLY H 5.000 . 5.000 3.503 3.488 3.523 . 0 0 "[ . 1 . 2]" 1
102 1 16 SER HB2 1 17 GLY H 3.500 . 3.500 3.021 2.808 3.500 . 0 0 "[ . 1 . 2]" 1
103 1 16 SER H 1 17 GLY HA3 6.000 . 6.000 5.195 4.935 5.296 . 0 0 "[ . 1 . 2]" 1
104 1 16 SER H 1 17 GLY H 2.900 . 2.900 2.535 2.211 2.667 . 0 0 "[ . 1 . 2]" 1
105 1 16 SER H 1 17 GLY HA2 5.000 . 5.000 4.887 4.625 5.005 0.005 19 0 "[ . 1 . 2]" 1
106 1 16 SER HA 1 18 GLN H 5.000 . 5.000 4.746 4.603 4.892 . 0 0 "[ . 1 . 2]" 1
107 1 16 SER HB2 1 18 GLN H 3.500 . 3.500 3.068 2.529 3.497 . 0 0 "[ . 1 . 2]" 1
108 1 16 SER H 1 18 GLN H 5.000 . 5.000 4.287 3.755 4.575 . 0 0 "[ . 1 . 2]" 1
109 1 17 GLY H 1 17 GLY HA2 2.900 . 2.900 2.519 2.466 2.580 . 0 0 "[ . 1 . 2]" 1
110 1 17 GLY HA3 1 18 GLN H 3.500 . 3.500 2.961 2.871 3.049 . 0 0 "[ . 1 . 2]" 1
111 1 17 GLY HA2 1 18 GLN H 3.500 . 3.500 3.490 3.457 3.517 0.017 19 0 "[ . 1 . 2]" 1
112 1 17 GLY H 1 18 GLN HA 5.000 . 5.000 4.887 4.730 5.003 0.003 19 0 "[ . 1 . 2]" 1
113 1 17 GLY H 1 18 GLN H 2.900 . 2.900 2.473 2.189 2.694 . 0 0 "[ . 1 . 2]" 1
114 1 18 GLN HA 1 19 CYS H 2.900 . 2.900 2.442 2.232 2.764 . 0 0 "[ . 1 . 2]" 1
115 1 18 GLN HB3 1 19 CYS H 2.900 . 2.900 2.520 1.935 2.905 0.005 20 0 "[ . 1 . 2]" 1
116 1 18 GLN HB2 1 19 CYS H 5.000 . 5.000 3.768 3.132 4.136 . 0 0 "[ . 1 . 2]" 1
117 1 18 GLN H 1 19 CYS H 5.000 . 5.000 4.594 4.473 4.633 . 0 0 "[ . 1 . 2]" 1
118 1 19 CYS H 1 19 CYS HB3 3.500 . 3.500 3.143 2.646 3.557 0.057 3 0 "[ . 1 . 2]" 1
119 1 19 CYS H 1 20 VAL H 5.000 . 5.000 4.221 4.032 4.410 . 0 0 "[ . 1 . 2]" 1
120 1 19 CYS HA 1 20 VAL H 2.900 . 2.900 2.151 2.132 2.183 . 0 0 "[ . 1 . 2]" 1
121 1 19 CYS HB3 1 20 VAL H 5.000 . 5.000 3.995 3.550 4.338 . 0 0 "[ . 1 . 2]" 1
122 1 19 CYS HB2 1 20 VAL H 5.000 . 5.000 4.430 3.239 4.634 . 0 0 "[ . 1 . 2]" 1
123 1 20 VAL H 1 20 VAL HB 2.900 . 2.900 2.740 2.594 2.870 . 0 0 "[ . 1 . 2]" 1
124 1 20 VAL HA 1 21 ALA H 2.900 . 2.900 2.284 2.141 2.592 . 0 0 "[ . 1 . 2]" 1
125 1 20 VAL HB 1 21 ALA H 5.000 . 5.000 3.953 3.560 4.370 . 0 0 "[ . 1 . 2]" 1
126 1 20 VAL H 1 21 ALA H 5.000 . 5.000 4.466 3.496 4.569 . 0 0 "[ . 1 . 2]" 1
127 1 21 ALA H 1 21 ALA HA 2.900 . 2.900 2.871 2.810 2.929 0.029 9 0 "[ . 1 . 2]" 1
128 1 21 ALA HA 1 22 THR H 2.900 . 2.900 2.212 2.143 2.400 . 0 0 "[ . 1 . 2]" 1
129 1 21 ALA H 1 22 THR H 5.000 . 5.000 4.463 3.947 4.625 . 0 0 "[ . 1 . 2]" 1
130 1 21 ALA H 1 23 THR H 6.000 . 6.000 5.274 4.415 5.999 . 0 0 "[ . 1 . 2]" 1
131 1 21 ALA H 1 22 THR HA 6.000 . 6.000 5.351 5.086 5.613 . 0 0 "[ . 1 . 2]" 1
132 1 22 THR H 1 22 THR HA 2.900 . 2.900 2.867 2.788 2.909 0.009 8 0 "[ . 1 . 2]" 1
133 1 22 THR H 1 22 THR HB 3.500 . 3.500 2.937 2.523 3.501 0.001 9 0 "[ . 1 . 2]" 1
134 1 22 THR H 1 23 THR H 5.000 . 5.000 3.749 2.863 4.280 . 0 0 "[ . 1 . 2]" 1
135 1 22 THR HB 1 23 THR H 5.000 . 5.000 4.377 4.050 4.653 . 0 0 "[ . 1 . 2]" 1
136 1 22 THR HA 1 23 THR H 2.900 . 2.900 2.458 2.186 2.955 0.055 20 0 "[ . 1 . 2]" 1
137 1 22 THR H 1 24 GLU H 6.000 . 6.000 5.658 4.842 6.015 0.015 13 0 "[ . 1 . 2]" 1
138 1 22 THR HA 1 24 GLU H 5.000 . 5.000 3.748 3.298 4.526 . 0 0 "[ . 1 . 2]" 1
139 1 23 THR H 1 23 THR HB 3.500 . 3.500 3.223 2.777 3.509 0.009 4 0 "[ . 1 . 2]" 1
140 1 23 THR HA 1 24 GLU H 2.900 . 2.900 2.776 2.423 2.923 0.023 19 0 "[ . 1 . 2]" 1
141 1 23 THR HB 1 24 GLU H 5.000 . 5.000 4.428 4.081 4.647 . 0 0 "[ . 1 . 2]" 1
142 1 23 THR H 1 24 GLU HA 5.000 . 5.000 4.332 3.945 4.953 . 0 0 "[ . 1 . 2]" 1
143 1 23 THR H 1 24 GLU H 3.500 . 3.500 2.658 2.032 3.508 0.008 17 0 "[ . 1 . 2]" 1
144 1 24 GLU H 1 24 GLU HA 2.900 . 2.900 2.843 2.752 2.928 0.028 17 0 "[ . 1 . 2]" 1
145 1 24 GLU H 1 24 GLU HB3 3.500 . 3.500 3.345 2.834 3.600 0.100 19 0 "[ . 1 . 2]" 1
146 1 24 GLU H 1 24 GLU HB2 2.900 . 2.900 2.236 2.060 2.794 . 0 0 "[ . 1 . 2]" 1
147 1 24 GLU H 1 25 PRO HD3 5.000 . 5.000 3.802 2.353 5.011 0.011 19 0 "[ . 1 . 2]" 1
148 1 24 GLU H 1 25 PRO HD2 5.000 . 5.000 3.482 1.927 5.037 0.037 9 0 "[ . 1 . 2]" 1
149 1 26 PRO HA 1 27 PHE H 2.900 . 2.900 2.531 2.158 2.783 . 0 0 "[ . 1 . 2]" 1
150 1 26 PRO HB3 1 27 PHE H 5.000 . 5.000 3.223 2.413 4.045 . 0 0 "[ . 1 . 2]" 1
151 1 26 PRO HB2 1 27 PHE H 3.500 . 3.500 2.508 1.981 3.504 0.004 20 0 "[ . 1 . 2]" 1
152 1 26 PRO HG2 1 27 PHE H 5.000 . 5.000 4.335 3.740 5.006 0.006 13 0 "[ . 1 . 2]" 1
153 1 27 PHE H 1 27 PHE HB3 3.500 . 3.500 3.320 2.748 3.564 0.064 18 0 "[ . 1 . 2]" 1
154 1 27 PHE H 1 27 PHE HB2 3.500 . 3.500 2.726 2.066 3.564 0.064 11 0 "[ . 1 . 2]" 1
155 1 27 PHE H 1 27 PHE HA 2.900 . 2.900 2.772 2.272 2.935 0.035 13 0 "[ . 1 . 2]" 1
156 1 27 PHE HA 1 28 ASP H 2.900 . 2.900 2.451 2.139 2.924 0.024 19 0 "[ . 1 . 2]" 1
157 1 27 PHE HB3 1 28 ASP H 5.000 . 5.000 3.574 2.065 4.432 . 0 0 "[ . 1 . 2]" 1
158 1 27 PHE HB2 1 28 ASP H 5.000 . 5.000 4.063 1.978 4.657 . 0 0 "[ . 1 . 2]" 1
159 1 27 PHE H 1 28 ASP H 5.000 . 5.000 3.949 2.074 4.622 . 0 0 "[ . 1 . 2]" 1
160 1 28 ASP H 1 28 ASP HB3 3.500 . 3.500 3.403 2.781 3.559 0.059 18 0 "[ . 1 . 2]" 1
161 1 28 ASP H 1 28 ASP HB2 3.500 . 3.500 2.337 2.089 3.569 0.069 5 0 "[ . 1 . 2]" 1
162 1 28 ASP H 1 29 PRO HD3 5.000 . 5.000 3.922 2.357 5.032 0.032 3 0 "[ . 1 . 2]" 1
163 1 28 ASP H 1 29 PRO HD2 5.000 . 5.000 3.788 1.901 5.018 0.018 1 0 "[ . 1 . 2]" 1
164 1 29 PRO HA 1 30 ASP H 3.500 . 3.500 2.744 2.241 3.558 0.058 6 0 "[ . 1 . 2]" 1
165 1 30 ASP H 1 30 ASP HA 2.900 . 2.900 2.787 2.274 2.942 0.042 15 0 "[ . 1 . 2]" 1
166 1 30 ASP H 1 30 ASP HB3 3.500 . 3.500 3.160 2.527 3.527 0.027 7 0 "[ . 1 . 2]" 1
167 1 30 ASP HA 1 31 SER H 3.500 . 3.500 3.205 2.356 3.555 0.055 19 0 "[ . 1 . 2]" 1
168 1 30 ASP H 1 31 SER H 3.500 . 3.500 2.578 1.983 3.506 0.006 17 0 "[ . 1 . 2]" 1
169 1 31 SER H 1 31 SER HA 2.900 . 2.900 2.701 2.269 2.936 0.036 5 0 "[ . 1 . 2]" 1
170 1 31 SER HA 1 32 TYR H 3.500 . 3.500 2.964 2.138 3.542 0.042 18 0 "[ . 1 . 2]" 1
171 1 32 TYR H 1 32 TYR HB3 3.500 . 3.500 3.130 2.509 3.520 0.020 17 0 "[ . 1 . 2]" 1
172 1 32 TYR H 1 32 TYR HA 2.900 . 2.900 2.789 2.274 2.927 0.027 9 0 "[ . 1 . 2]" 1
173 1 1 SER QB 1 2 VAL H 5.000 . 6.000 3.357 1.980 4.060 . 0 0 "[ . 1 . 2]" 1
174 1 2 VAL H 1 2 VAL MG2 3.500 . 4.500 2.800 1.928 3.798 . 0 0 "[ . 1 . 2]" 1
175 1 2 VAL MG1 1 3 GLN H 5.000 . 6.000 3.098 1.893 4.165 . 0 0 "[ . 1 . 2]" 1
176 1 2 VAL MG2 1 3 GLN H 5.000 . 6.000 3.612 1.913 4.358 . 0 0 "[ . 1 . 2]" 1
177 1 3 GLN H 1 3 GLN QB 3.500 . 4.500 2.528 2.190 3.328 . 0 0 "[ . 1 . 2]" 1
178 1 3 GLN H 1 3 GLN QG 3.500 . 4.500 2.890 1.965 4.093 . 0 0 "[ . 1 . 2]" 1
179 1 3 GLN QG 1 4 ILE H 5.000 . 6.000 3.501 1.973 4.510 . 0 0 "[ . 1 . 2]" 1
180 1 5 LEU H 1 5 LEU QB 3.500 . 4.500 2.677 2.094 3.420 . 0 0 "[ . 1 . 2]" 1
181 1 5 LEU H 1 5 LEU MD1 5.000 . 6.000 3.564 1.889 4.707 . 0 0 "[ . 1 . 2]" 1
182 1 5 LEU H 1 5 LEU MD2 5.000 . 6.000 3.930 1.941 4.729 . 0 0 "[ . 1 . 2]" 1
183 1 6 ARG H 1 6 ARG QD 5.000 . 6.000 4.478 1.976 5.285 . 0 0 "[ . 1 . 2]" 1
184 1 6 ARG QG 1 7 CYS H 5.000 . 6.000 3.254 1.875 4.811 . 0 0 "[ . 1 . 2]" 1
185 1 6 ARG QD 1 7 CYS H 6.000 . 7.000 4.079 2.518 6.006 . 0 0 "[ . 1 . 2]" 1
186 1 9 ASP H 1 9 ASP QB 2.900 . 3.900 2.341 2.105 2.659 . 0 0 "[ . 1 . 2]" 1
187 1 9 ASP QB 1 10 GLY H 5.000 . 6.000 3.457 2.914 3.868 . 0 0 "[ . 1 . 2]" 1
188 1 9 ASP QB 1 11 MET H 6.000 . 7.000 4.904 4.609 5.314 . 0 0 "[ . 1 . 2]" 1
189 1 11 MET QG 1 22 THR H 6.000 . 7.000 4.296 2.660 6.038 . 0 0 "[ . 1 . 2]" 1
190 1 12 GLN QB 1 13 MET H 5.000 . 6.000 3.069 1.905 3.784 . 0 0 "[ . 1 . 2]" 1
191 1 12 GLN QG 1 13 MET H 5.000 . 6.000 3.635 2.151 4.618 . 0 0 "[ . 1 . 2]" 1
192 1 13 MET QG 1 14 LEU H 5.000 . 6.000 3.379 2.018 4.531 . 0 0 "[ . 1 . 2]" 1
193 1 13 MET QG 1 17 GLY H 6.000 . 7.000 4.963 3.171 6.250 . 0 0 "[ . 1 . 2]" 1
194 1 14 LEU H 1 14 LEU MD1 5.000 . 6.000 3.750 3.239 4.116 . 0 0 "[ . 1 . 2]" 1
195 1 14 LEU H 1 14 LEU MD2 5.000 . 6.000 3.184 1.957 3.971 . 0 0 "[ . 1 . 2]" 1
196 1 14 LEU H 1 14 LEU QB 3.500 . 4.500 2.654 2.212 3.084 . 0 0 "[ . 1 . 2]" 1
197 1 14 LEU HA 1 14 LEU MD2 3.500 . 4.500 2.571 1.967 3.653 . 0 0 "[ . 1 . 2]" 1
198 1 14 LEU QB 1 15 ARG H 2.900 . 3.900 2.211 1.985 2.449 . 0 0 "[ . 1 . 2]" 1
199 1 14 LEU MD1 1 15 ARG H 6.000 . 7.000 4.107 3.063 4.579 . 0 0 "[ . 1 . 2]" 1
200 1 14 LEU MD2 1 15 ARG H 5.000 . 6.000 3.735 2.776 4.762 . 0 0 "[ . 1 . 2]" 1
201 1 14 LEU QB 1 16 SER H 2.900 . 3.900 2.595 2.308 3.276 . 0 0 "[ . 1 . 2]" 1
202 1 14 LEU MD1 1 16 SER H 6.000 . 7.000 3.652 2.081 4.175 . 0 0 "[ . 1 . 2]" 1
203 1 14 LEU MD2 1 16 SER H 6.000 . 7.000 4.611 3.651 5.049 . 0 0 "[ . 1 . 2]" 1
204 1 14 LEU MD1 1 17 GLY H 6.000 . 7.000 4.173 3.316 4.897 . 0 0 "[ . 1 . 2]" 1
205 1 14 LEU MD2 1 17 GLY H 6.000 . 7.000 4.842 2.767 5.412 . 0 0 "[ . 1 . 2]" 1
206 1 15 ARG H 1 15 ARG QB 2.900 . 3.900 2.407 2.092 2.625 . 0 0 "[ . 1 . 2]" 1
207 1 15 ARG H 1 15 ARG QD 5.000 . 6.000 3.361 1.988 4.355 . 0 0 "[ . 1 . 2]" 1
208 1 15 ARG QB 1 16 SER H 3.500 . 4.500 3.020 2.559 3.565 . 0 0 "[ . 1 . 2]" 1
209 1 18 GLN H 1 18 GLN QG 3.500 . 4.500 2.925 1.989 3.943 . 0 0 "[ . 1 . 2]" 1
210 1 18 GLN QG 1 19 CYS H 5.000 . 6.000 3.496 2.119 4.443 . 0 0 "[ . 1 . 2]" 1
211 1 21 ALA H 1 21 ALA MB 2.900 . 3.900 2.192 2.099 2.314 . 0 0 "[ . 1 . 2]" 1
212 1 21 ALA MB 1 22 THR H 3.500 . 4.500 3.083 2.529 3.658 . 0 0 "[ . 1 . 2]" 1
213 1 21 ALA MB 1 23 THR H 5.000 . 6.000 3.615 2.614 4.446 . 0 0 "[ . 1 . 2]" 1
214 1 23 THR MG 1 24 GLU H 5.000 . 6.000 3.986 3.528 4.453 . 0 0 "[ . 1 . 2]" 1
215 1 27 PHE QD 1 28 ASP H 5.000 . 6.000 3.609 1.994 4.921 . 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 12
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 8.002
_Distance_constraint_stats_list.Viol_max 0.032
_Distance_constraint_stats_list.Viol_rms 0.0047
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0065
_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 PRO 0.195 0.032 20 0 "[ . 1 . 2]"
1 10 GLY 0.051 0.010 20 0 "[ . 1 . 2]"
1 11 MET 0.195 0.032 20 0 "[ . 1 . 2]"
1 12 GLN 0.090 0.031 7 0 "[ . 1 . 2]"
1 14 LEU 0.065 0.015 11 0 "[ . 1 . 2]"
1 17 GLY 0.028 0.006 18 0 "[ . 1 . 2]"
1 18 GLN 0.036 0.015 11 0 "[ . 1 . 2]"
1 20 VAL 0.090 0.031 7 0 "[ . 1 . 2]"
1 22 THR 0.051 0.010 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 14 LEU O 1 17 GLY N 3.000 2.700 3.300 2.976 2.868 3.044 . 0 0 "[ . 1 . 2]" 2
2 1 14 LEU O 1 17 GLY H 2.100 . 2.300 2.284 2.064 2.306 0.006 18 0 "[ . 1 . 2]" 2
3 1 14 LEU N 1 18 GLN O 3.000 2.700 3.300 2.863 2.696 3.131 0.004 17 0 "[ . 1 . 2]" 2
4 1 14 LEU H 1 18 GLN O 2.000 . 2.200 1.965 1.788 2.215 0.015 11 0 "[ . 1 . 2]" 2
5 1 12 GLN O 1 20 VAL N 3.000 2.700 3.300 2.896 2.680 3.090 0.020 18 0 "[ . 1 . 2]" 2
6 1 12 GLN O 1 20 VAL H 2.000 . 2.200 2.078 1.792 2.231 0.031 7 0 "[ . 1 . 2]" 2
7 1 12 GLN N 1 20 VAL O 3.000 2.700 3.300 2.941 2.705 3.180 . 0 0 "[ . 1 . 2]" 2
8 1 12 GLN H 1 20 VAL O 2.000 . 2.200 2.054 1.828 2.207 0.007 19 0 "[ . 1 . 2]" 2
9 1 8 PRO O 1 11 MET N 3.000 2.700 3.300 3.145 3.020 3.201 . 0 0 "[ . 1 . 2]" 2
10 1 8 PRO O 1 11 MET H 2.000 . 2.200 2.202 2.045 2.232 0.032 20 0 "[ . 1 . 2]" 2
11 1 10 GLY O 1 22 THR N 3.000 2.700 3.300 2.846 2.695 3.099 0.005 11 0 "[ . 1 . 2]" 2
12 1 10 GLY O 1 22 THR H 2.000 . 2.200 2.033 1.791 2.210 0.010 20 0 "[ . 1 . 2]" 2
stop_
save_
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