NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
388211 |
1mxq   |
5575 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mxq
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 80
_Distance_constraint_stats_list.Viol_count 345
_Distance_constraint_stats_list.Viol_total 332.601
_Distance_constraint_stats_list.Viol_max 0.177
_Distance_constraint_stats_list.Viol_rms 0.0299
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0104
_Distance_constraint_stats_list.Viol_average_violations_only 0.0482
_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 PCA 2.153 0.137 11 0 "[ . 1 . 2]"
1 2 PRO 5.259 0.156 12 0 "[ . 1 . 2]"
1 3 SER 3.258 0.156 12 0 "[ . 1 . 2]"
1 4 LYS 0.838 0.079 15 0 "[ . 1 . 2]"
1 5 ASP 4.065 0.163 15 0 "[ . 1 . 2]"
1 6 ALA 4.864 0.163 15 0 "[ . 1 . 2]"
1 7 PHE 3.384 0.112 14 0 "[ . 1 . 2]"
1 8 ILE 2.380 0.108 13 0 "[ . 1 . 2]"
1 9 GLY 1.769 0.056 19 0 "[ . 1 . 2]"
1 10 LEU 2.430 0.177 12 0 "[ . 1 . 2]"
1 11 MET 2.820 0.177 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 1 PCA HA 1 1 PCA HB3 . . 4.000 2.300 2.300 2.300 . 0 0 "[ . 1 . 2]" 1
2 1 1 PCA HB2 1 2 PRO HD2 . . 4.500 2.468 1.911 4.140 . 0 0 "[ . 1 . 2]" 1
3 1 1 PCA HB2 1 2 PRO HD3 . . 4.500 2.890 2.774 3.235 . 0 0 "[ . 1 . 2]" 1
4 1 1 PCA HG3 1 2 PRO HD2 . . 4.500 4.608 4.520 4.637 0.137 11 0 "[ . 1 . 2]" 1
5 1 2 PRO HA 1 3 SER H . . 3.500 3.458 3.457 3.460 . 0 0 "[ . 1 . 2]" 1
6 1 2 PRO QB 1 3 SER H . . 4.000 3.336 3.333 3.343 . 0 0 "[ . 1 . 2]" 1
7 1 2 PRO HD2 1 3 SER H . . 2.800 2.267 2.266 2.268 . 0 0 "[ . 1 . 2]" 1
8 1 2 PRO HD3 1 3 SER H . . 3.500 3.655 3.654 3.656 0.156 12 0 "[ . 1 . 2]" 1
9 1 3 SER H 1 3 SER HA . . 3.000 2.832 2.797 2.862 . 0 0 "[ . 1 . 2]" 1
10 1 3 SER H 1 4 LYS H . . 2.800 2.518 2.342 2.603 . 0 0 "[ . 1 . 2]" 1
11 1 3 SER HA 1 4 LYS H . . 3.500 3.400 3.234 3.566 0.066 18 0 "[ . 1 . 2]" 1
12 1 3 SER HA 1 5 ASP H . . 3.800 3.601 3.214 3.801 0.001 20 0 "[ . 1 . 2]" 1
13 1 3 SER HA 1 6 ALA H . . 3.400 3.205 3.046 3.314 . 0 0 "[ . 1 . 2]" 1
14 1 3 SER HA 1 6 ALA MB . . 4.500 2.919 2.603 3.203 . 0 0 "[ . 1 . 2]" 1
15 1 3 SER HB2 1 4 LYS H . . 4.000 3.797 3.159 4.015 0.015 15 0 "[ . 1 . 2]" 1
16 1 3 SER HB3 1 4 LYS H . . 4.000 3.696 3.175 4.015 0.015 15 0 "[ . 1 . 2]" 1
17 1 4 LYS H 1 4 LYS HA . . 3.000 2.821 2.768 2.854 . 0 0 "[ . 1 . 2]" 1
18 1 4 LYS H 1 5 ASP H . . 2.800 2.530 2.423 2.684 . 0 0 "[ . 1 . 2]" 1
19 1 4 LYS H 1 6 ALA H . . 4.200 4.082 3.980 4.232 0.032 14 0 "[ . 1 . 2]" 1
20 1 4 LYS HA 1 5 ASP H . . 3.500 3.518 3.504 3.579 0.079 15 0 "[ . 1 . 2]" 1
21 1 4 LYS HA 1 7 PHE H . . 3.400 3.395 3.313 3.407 0.007 14 0 "[ . 1 . 2]" 1
22 1 4 LYS HA 1 7 PHE HB2 . . 4.400 2.916 2.281 3.035 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS HA 1 7 PHE HB3 . . 4.400 4.235 3.234 4.416 0.016 18 0 "[ . 1 . 2]" 1
24 1 4 LYS QB 1 5 ASP H . . 4.000 3.120 2.843 3.638 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASP H 1 5 ASP HA . . 3.000 2.794 2.764 2.808 . 0 0 "[ . 1 . 2]" 1
26 1 5 ASP H 1 6 ALA H . . 2.800 2.512 2.455 2.718 . 0 0 "[ . 1 . 2]" 1
27 1 5 ASP H 1 7 PHE H . . 4.200 4.033 3.674 4.121 . 0 0 "[ . 1 . 2]" 1
28 1 5 ASP HA 1 6 ALA H . . 3.500 3.560 3.542 3.644 0.144 20 0 "[ . 1 . 2]" 1
29 1 5 ASP HA 1 7 PHE H . . 3.800 3.850 3.833 3.912 0.112 14 0 "[ . 1 . 2]" 1
30 1 5 ASP HA 1 8 ILE H . . 3.400 3.168 3.150 3.250 . 0 0 "[ . 1 . 2]" 1
31 1 5 ASP HA 1 8 ILE HB . . 3.500 2.887 2.716 3.203 . 0 0 "[ . 1 . 2]" 1
32 1 5 ASP HA 1 9 GLY H . . 5.000 5.029 5.020 5.050 0.050 15 0 "[ . 1 . 2]" 1
33 1 5 ASP HB2 1 6 ALA H . . 3.500 3.382 3.127 3.663 0.163 15 0 "[ . 1 . 2]" 1
34 1 5 ASP HB3 1 6 ALA H . . 3.500 3.323 2.958 3.654 0.154 20 0 "[ . 1 . 2]" 1
35 1 6 ALA H 1 6 ALA HA . . 3.000 2.789 2.767 2.794 . 0 0 "[ . 1 . 2]" 1
36 1 6 ALA H 1 6 ALA MB . . 3.500 2.035 1.932 2.160 . 0 0 "[ . 1 . 2]" 1
37 1 6 ALA H 1 7 PHE H . . 2.800 2.631 2.617 2.684 . 0 0 "[ . 1 . 2]" 1
38 1 6 ALA HA 1 7 PHE H . . 3.500 3.548 3.528 3.553 0.053 3 0 "[ . 1 . 2]" 1
39 1 6 ALA HA 1 8 ILE H . . 3.800 3.866 3.841 3.896 0.096 15 0 "[ . 1 . 2]" 1
40 1 6 ALA HA 1 9 GLY H . . 3.400 3.415 3.369 3.426 0.026 13 0 "[ . 1 . 2]" 1
41 1 6 ALA MB 1 7 PHE H . . 3.500 2.888 2.816 3.004 . 0 0 "[ . 1 . 2]" 1
42 1 7 PHE H 1 7 PHE HA . . 3.000 2.843 2.841 2.846 . 0 0 "[ . 1 . 2]" 1
43 1 7 PHE H 1 7 PHE HB2 . . 3.500 1.919 1.913 1.931 . 0 0 "[ . 1 . 2]" 1
44 1 7 PHE H 1 7 PHE HB3 . . 3.500 2.992 2.953 3.221 . 0 0 "[ . 1 . 2]" 1
45 1 7 PHE H 1 8 ILE H . . 2.800 2.487 2.471 2.495 . 0 0 "[ . 1 . 2]" 1
46 1 7 PHE HA 1 8 ILE H . . 3.500 3.498 3.487 3.514 0.014 15 0 "[ . 1 . 2]" 1
47 1 7 PHE HA 1 9 GLY H . . 3.800 3.827 3.815 3.856 0.056 19 0 "[ . 1 . 2]" 1
48 1 7 PHE HA 1 10 LEU H . . 3.400 3.330 3.245 3.407 0.007 15 0 "[ . 1 . 2]" 1
49 1 7 PHE HA 1 10 LEU QB . . 4.400 3.237 2.848 3.908 . 0 0 "[ . 1 . 2]" 1
50 1 7 PHE HB2 1 8 ILE H . . 3.500 3.518 3.287 3.538 0.038 9 0 "[ . 1 . 2]" 1
51 1 7 PHE HB3 1 8 ILE H . . 3.500 3.258 3.168 3.505 0.005 18 0 "[ . 1 . 2]" 1
52 1 8 ILE H 1 8 ILE HA . . 3.000 2.856 2.855 2.857 . 0 0 "[ . 1 . 2]" 1
53 1 8 ILE H 1 8 ILE MD . . 4.000 3.116 2.004 3.298 . 0 0 "[ . 1 . 2]" 1
54 1 8 ILE H 1 8 ILE MG . . 4.500 3.647 3.559 3.732 . 0 0 "[ . 1 . 2]" 1
55 1 8 ILE H 1 9 GLY H . . 2.800 2.414 2.407 2.416 . 0 0 "[ . 1 . 2]" 1
56 1 8 ILE HA 1 8 ILE MD . . 4.500 3.157 1.909 3.832 . 0 0 "[ . 1 . 2]" 1
57 1 8 ILE HA 1 8 ILE MG . . 3.500 2.497 2.266 2.641 . 0 0 "[ . 1 . 2]" 1
58 1 8 ILE HA 1 9 GLY H . . 3.500 3.509 3.501 3.518 0.018 13 0 "[ . 1 . 2]" 1
59 1 8 ILE HA 1 11 MET H . . 3.400 3.334 3.199 3.508 0.108 13 0 "[ . 1 . 2]" 1
60 1 8 ILE HA 1 11 MET HB2 . . 4.400 3.136 2.350 4.144 . 0 0 "[ . 1 . 2]" 1
61 1 8 ILE HA 1 11 MET HB3 . . 4.400 3.200 2.297 3.782 . 0 0 "[ . 1 . 2]" 1
62 1 8 ILE HB 1 9 GLY H . . 3.500 3.185 3.104 3.247 . 0 0 "[ . 1 . 2]" 1
63 1 9 GLY H 1 10 LEU H . . 2.800 2.583 2.502 2.646 . 0 0 "[ . 1 . 2]" 1
64 1 9 GLY H 1 11 MET H . . 4.200 3.998 3.868 4.246 0.046 12 0 "[ . 1 . 2]" 1
65 1 9 GLY QA 1 10 LEU H . . 3.400 2.783 2.724 2.888 . 0 0 "[ . 1 . 2]" 1
66 1 10 LEU H 1 10 LEU HA . . 3.000 2.851 2.828 2.854 . 0 0 "[ . 1 . 2]" 1
67 1 10 LEU H 1 10 LEU QB . . 3.500 2.185 2.012 2.657 . 0 0 "[ . 1 . 2]" 1
68 1 10 LEU H 1 10 LEU QD . . 4.500 3.000 2.046 3.281 . 0 0 "[ . 1 . 2]" 1
69 1 10 LEU H 1 10 LEU HG . . 4.500 3.817 1.932 4.457 . 0 0 "[ . 1 . 2]" 1
70 1 10 LEU H 1 11 MET H . . 2.800 2.497 2.464 2.579 . 0 0 "[ . 1 . 2]" 1
71 1 10 LEU HA 1 10 LEU HG . . 4.500 3.192 2.888 3.938 . 0 0 "[ . 1 . 2]" 1
72 1 10 LEU HA 1 11 MET H . . 3.500 3.601 3.560 3.632 0.132 12 0 "[ . 1 . 2]" 1
73 1 10 LEU QB 1 11 MET H . . 3.500 2.945 2.853 3.359 . 0 0 "[ . 1 . 2]" 1
74 1 10 LEU MD2 1 11 MET H . . 5.000 2.866 2.199 4.076 . 0 0 "[ . 1 . 2]" 1
75 1 10 LEU HG 1 11 MET H . . 4.000 3.838 2.179 4.177 0.177 12 0 "[ . 1 . 2]" 1
76 1 11 MET H 1 11 MET HA . . 3.000 2.837 2.809 2.873 . 0 0 "[ . 1 . 2]" 1
77 1 11 MET H 1 11 MET QB . . 3.500 2.072 1.967 2.234 . 0 0 "[ . 1 . 2]" 1
78 1 11 MET H 1 11 MET QG . . 4.500 3.621 2.655 3.959 . 0 0 "[ . 1 . 2]" 1
79 1 11 MET HA 1 11 MET ME . . 4.500 3.257 2.604 3.728 . 0 0 "[ . 1 . 2]" 1
80 1 11 MET HA 1 11 MET HG2 . . 3.500 2.824 2.052 3.539 0.039 17 0 "[ . 1 . 2]" 1
stop_
save_
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