NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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411927 |
2b0y   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2b0y
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 81
_Distance_constraint_stats_list.Viol_count 386
_Distance_constraint_stats_list.Viol_total 212.032
_Distance_constraint_stats_list.Viol_max 0.096
_Distance_constraint_stats_list.Viol_rms 0.0173
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0065
_Distance_constraint_stats_list.Viol_average_violations_only 0.0275
_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 ARG 0.160 0.080 18 0 "[ . 1 . 2]"
1 2 SER 0.161 0.080 18 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 12 0 "[ . 1 . 2]"
1 4 ASP 1.321 0.049 5 0 "[ . 1 . 2]"
1 5 LEU 2.796 0.050 12 0 "[ . 1 . 2]"
1 6 ARG 1.624 0.050 12 0 "[ . 1 . 2]"
1 7 HIS 3.609 0.096 4 0 "[ . 1 . 2]"
1 8 ALA 3.757 0.096 4 0 "[ . 1 . 2]"
1 9 PHE 2.980 0.052 18 0 "[ . 1 . 2]"
1 10 ARG 0.704 0.021 3 0 "[ . 1 . 2]"
1 11 SER 0.206 0.014 5 0 "[ . 1 . 2]"
1 12 MET 0.060 0.007 20 0 "[ . 1 . 2]"
1 13 PHE 1.612 0.076 5 0 "[ . 1 . 2]"
1 14 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 SER 0.410 0.016 15 0 "[ . 1 . 2]"
1 16 SER 1.802 0.076 5 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 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 ARG HA 1 2 SER H . . 3.500 2.585 2.241 3.580 0.080 18 0 "[ . 1 . 2]" 1
2 1 1 ARG QB 1 3 LYS H . . 4.500 3.096 1.991 3.941 . 0 0 "[ . 1 . 2]" 1
3 1 2 SER H 1 3 LYS H . . 2.800 2.413 2.158 2.604 . 0 0 "[ . 1 . 2]" 1
4 1 2 SER HA 1 3 LYS H . . 3.500 3.334 3.176 3.500 0.000 12 0 "[ . 1 . 2]" 1
5 1 2 SER QB 1 3 LYS H . . 4.000 3.396 3.084 3.633 . 0 0 "[ . 1 . 2]" 1
6 1 3 LYS H 1 4 ASP H . . 2.800 2.482 2.278 2.577 . 0 0 "[ . 1 . 2]" 1
7 1 3 LYS HA 1 4 ASP H . . 3.500 3.429 3.221 3.499 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS HA 1 5 LEU H . . 4.500 3.610 3.298 3.867 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS QB 1 4 ASP H . . 4.500 3.396 3.097 3.791 . 0 0 "[ . 1 . 2]" 1
10 1 4 ASP H 1 5 LEU H . . 2.800 2.441 2.289 2.566 . 0 0 "[ . 1 . 2]" 1
11 1 4 ASP HA 1 5 LEU H . . 3.500 3.505 3.502 3.508 0.008 4 0 "[ . 1 . 2]" 1
12 1 4 ASP HA 1 6 ARG H . . 3.800 3.803 3.802 3.804 0.004 5 0 "[ . 1 . 2]" 1
13 1 4 ASP HA 1 7 HIS H . . 3.400 3.104 3.102 3.106 . 0 0 "[ . 1 . 2]" 1
14 1 4 ASP HA 1 7 HIS QB . . 4.500 2.538 2.426 2.737 . 0 0 "[ . 1 . 2]" 1
15 1 4 ASP HA 1 8 ALA H . . 5.000 5.027 5.026 5.027 0.027 7 0 "[ . 1 . 2]" 1
16 1 4 ASP HB2 1 5 LEU H . . 3.500 3.490 3.380 3.549 0.049 5 0 "[ . 1 . 2]" 1
17 1 4 ASP HB3 1 5 LEU H . . 3.500 3.395 3.332 3.502 0.002 3 0 "[ . 1 . 2]" 1
18 1 5 LEU H 1 6 ARG H . . 2.800 2.606 2.602 2.608 . 0 0 "[ . 1 . 2]" 1
19 1 5 LEU H 1 7 HIS H . . 4.200 3.928 3.926 3.930 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU HA 1 6 ARG H . . 3.500 3.548 3.547 3.550 0.050 12 0 "[ . 1 . 2]" 1
21 1 5 LEU HA 1 7 HIS H . . 3.800 3.843 3.842 3.845 0.045 12 0 "[ . 1 . 2]" 1
22 1 5 LEU HA 1 8 ALA H . . 3.400 3.412 3.411 3.414 0.014 10 0 "[ . 1 . 2]" 1
23 1 5 LEU HA 1 8 ALA MB . . 4.500 2.895 2.790 3.027 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU QB 1 6 ARG H . . 3.500 2.954 2.909 2.989 . 0 0 "[ . 1 . 2]" 1
25 1 6 ARG H 1 7 HIS H . . 2.800 2.461 2.460 2.463 . 0 0 "[ . 1 . 2]" 1
26 1 6 ARG H 1 8 ALA H . . 4.200 4.010 4.009 4.011 . 0 0 "[ . 1 . 2]" 1
27 1 6 ARG HA 1 7 HIS H . . 3.500 3.489 3.488 3.490 . 0 0 "[ . 1 . 2]" 1
28 1 6 ARG HA 1 8 ALA H . . 3.800 3.764 3.763 3.765 . 0 0 "[ . 1 . 2]" 1
29 1 6 ARG HA 1 9 PHE H . . 3.400 3.430 3.427 3.432 0.032 6 0 "[ . 1 . 2]" 1
30 1 6 ARG HA 1 9 PHE QB . . 4.500 3.159 3.014 3.196 . 0 0 "[ . 1 . 2]" 1
31 1 6 ARG QB 1 7 HIS H . . 3.500 3.104 3.057 3.130 . 0 0 "[ . 1 . 2]" 1
32 1 7 HIS H 1 8 ALA H . . 2.800 2.429 2.427 2.430 . 0 0 "[ . 1 . 2]" 1
33 1 7 HIS H 1 9 PHE H . . 4.200 4.088 4.082 4.090 . 0 0 "[ . 1 . 2]" 1
34 1 7 HIS HA 1 8 ALA H . . 3.400 3.495 3.492 3.496 0.096 4 0 "[ . 1 . 2]" 1
35 1 7 HIS HA 1 9 PHE H . . 3.800 3.842 3.838 3.845 0.045 20 0 "[ . 1 . 2]" 1
36 1 7 HIS HA 1 10 ARG H . . 3.400 3.311 3.224 3.333 . 0 0 "[ . 1 . 2]" 1
37 1 7 HIS HA 1 10 ARG QB . . 4.500 3.012 2.732 3.323 . 0 0 "[ . 1 . 2]" 1
38 1 7 HIS QB 1 8 ALA H . . 3.500 3.106 3.060 3.135 . 0 0 "[ . 1 . 2]" 1
39 1 8 ALA H 1 9 PHE H . . 2.800 2.534 2.529 2.535 . 0 0 "[ . 1 . 2]" 1
40 1 8 ALA HA 1 9 PHE H . . 3.500 3.551 3.548 3.552 0.052 18 0 "[ . 1 . 2]" 1
41 1 8 ALA HA 1 10 ARG H . . 3.800 3.784 3.771 3.817 0.017 9 0 "[ . 1 . 2]" 1
42 1 8 ALA HA 1 11 SER H . . 3.400 3.397 3.326 3.403 0.003 1 0 "[ . 1 . 2]" 1
43 1 8 ALA HA 1 11 SER HB2 . . 4.500 3.417 2.992 4.360 . 0 0 "[ . 1 . 2]" 1
44 1 8 ALA HA 1 11 SER HB3 . . 4.500 3.883 3.300 4.501 0.001 20 0 "[ . 1 . 2]" 1
45 1 8 ALA MB 1 9 PHE H . . 3.500 2.878 2.820 2.944 . 0 0 "[ . 1 . 2]" 1
46 1 9 PHE H 1 10 ARG H . . 2.800 2.602 2.543 2.616 . 0 0 "[ . 1 . 2]" 1
47 1 9 PHE H 1 11 SER H . . 4.200 4.126 4.103 4.134 . 0 0 "[ . 1 . 2]" 1
48 1 9 PHE HA 1 10 ARG H . . 3.500 3.516 3.504 3.520 0.020 20 0 "[ . 1 . 2]" 1
49 1 9 PHE HA 1 12 MET H . . 3.400 3.403 3.401 3.406 0.006 20 0 "[ . 1 . 2]" 1
50 1 9 PHE HA 1 12 MET QB . . 4.500 2.751 2.717 2.775 . 0 0 "[ . 1 . 2]" 1
51 1 9 PHE HB2 1 10 ARG H . . 3.500 3.208 3.123 3.521 0.021 3 0 "[ . 1 . 2]" 1
52 1 9 PHE HB3 1 10 ARG H . . 3.500 3.441 3.152 3.506 0.006 15 0 "[ . 1 . 2]" 1
53 1 10 ARG H 1 11 SER H . . 2.800 2.507 2.466 2.517 . 0 0 "[ . 1 . 2]" 1
54 1 10 ARG H 1 12 MET H . . 4.200 3.976 3.935 3.986 . 0 0 "[ . 1 . 2]" 1
55 1 10 ARG HA 1 11 SER H . . 3.500 3.509 3.507 3.514 0.014 5 0 "[ . 1 . 2]" 1
56 1 10 ARG HA 1 12 MET H . . 4.200 3.632 3.627 3.650 . 0 0 "[ . 1 . 2]" 1
57 1 10 ARG HA 1 13 PHE H . . 4.000 3.370 3.369 3.373 . 0 0 "[ . 1 . 2]" 1
58 1 10 ARG HA 1 13 PHE QB . . 4.500 2.860 2.847 2.867 . 0 0 "[ . 1 . 2]" 1
59 1 10 ARG QB 1 11 SER H . . 3.500 3.029 2.970 3.083 . 0 0 "[ . 1 . 2]" 1
60 1 11 SER H 1 12 MET H . . 2.800 2.466 2.464 2.468 . 0 0 "[ . 1 . 2]" 1
61 1 11 SER H 1 13 PHE H . . 4.200 4.020 4.013 4.023 . 0 0 "[ . 1 . 2]" 1
62 1 11 SER HA 1 12 MET H . . 3.500 3.447 3.446 3.450 . 0 0 "[ . 1 . 2]" 1
63 1 11 SER HA 1 13 PHE H . . 3.800 3.727 3.727 3.728 . 0 0 "[ . 1 . 2]" 1
64 1 11 SER HB2 1 12 MET H . . 4.500 4.058 3.508 4.342 . 0 0 "[ . 1 . 2]" 1
65 1 11 SER HB3 1 12 MET H . . 4.500 3.408 3.291 4.507 0.007 20 0 "[ . 1 . 2]" 1
66 1 12 MET H 1 13 PHE H . . 2.800 2.340 2.339 2.341 . 0 0 "[ . 1 . 2]" 1
67 1 12 MET HA 1 13 PHE H . . 3.500 3.433 3.431 3.434 . 0 0 "[ . 1 . 2]" 1
68 1 12 MET QB 1 13 PHE H . . 3.500 3.210 3.202 3.213 . 0 0 "[ . 1 . 2]" 1
69 1 13 PHE H 1 14 PRO HD2 . . 2.800 2.219 2.216 2.221 . 0 0 "[ . 1 . 2]" 1
70 1 13 PHE H 1 14 PRO HD3 . . 2.800 2.426 2.425 2.427 . 0 0 "[ . 1 . 2]" 1
71 1 13 PHE H 1 15 SER H . . 4.200 3.706 3.705 3.707 . 0 0 "[ . 1 . 2]" 1
72 1 13 PHE HA 1 14 PRO HD2 . . 4.500 3.949 3.946 3.951 . 0 0 "[ . 1 . 2]" 1
73 1 13 PHE HA 1 14 PRO HD3 . . 4.500 3.825 3.824 3.826 . 0 0 "[ . 1 . 2]" 1
74 1 13 PHE HA 1 15 SER H . . 4.200 4.205 4.205 4.207 0.007 3 0 "[ . 1 . 2]" 1
75 1 13 PHE HA 1 16 SER H . . 3.400 3.475 3.474 3.476 0.076 5 0 "[ . 1 . 2]" 1
76 1 14 PRO HA 1 15 SER H . . 3.500 3.422 3.421 3.424 . 0 0 "[ . 1 . 2]" 1
77 1 14 PRO QB 1 15 SER H . . 4.000 3.436 3.434 3.436 . 0 0 "[ . 1 . 2]" 1
78 1 15 SER H 1 16 SER H . . 2.800 2.285 2.284 2.286 . 0 0 "[ . 1 . 2]" 1
79 1 15 SER HA 1 16 SER H . . 3.500 3.515 3.514 3.516 0.016 15 0 "[ . 1 . 2]" 1
80 1 16 SER H 1 17 GLU H . . 2.800 2.497 2.332 2.612 . 0 0 "[ . 1 . 2]" 1
81 1 16 SER HA 1 17 GLU H . . 3.500 3.462 3.399 3.497 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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