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 |
|
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386743 |
1m02   |
5494 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1m02
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 90
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 70.537
_Distance_constraint_stats_list.Viol_max 0.109
_Distance_constraint_stats_list.Viol_rms 0.0111
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0371
_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 HIS 0.000 0.000 . 0 "[ . 1 . ]"
1 2 PRO 0.038 0.014 9 0 "[ . 1 . ]"
1 3 LEU 0.878 0.046 15 0 "[ . 1 . ]"
1 4 LYS 0.286 0.063 9 0 "[ . 1 . ]"
1 5 GLN 0.830 0.071 9 0 "[ . 1 . ]"
1 6 TYR 0.605 0.071 9 0 "[ . 1 . ]"
1 7 TRP 0.053 0.014 9 0 "[ . 1 . ]"
1 8 TRP 1.497 0.090 7 0 "[ . 1 . ]"
1 9 ARG 1.501 0.090 7 0 "[ . 1 . ]"
1 10 PRO 0.361 0.109 17 0 "[ . 1 . ]"
1 11 SER 0.466 0.109 17 0 "[ . 1 . ]"
1 12 ILE 0.076 0.038 19 0 "[ . 1 . ]"
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 HIS H1 1 1 HIS QB 3.620 . 5.000 2.702 2.233 3.384 . 0 0 "[ . 1 . ]" 1
2 1 2 PRO HA 1 3 LEU H 2.420 . 3.400 2.329 2.148 2.722 . 0 0 "[ . 1 . ]" 1
3 1 2 PRO HA 1 4 LYS H 4.290 . 5.000 3.394 3.114 3.949 . 0 0 "[ . 1 . ]" 1
4 1 2 PRO QB 1 3 LEU H 3.510 . 5.000 3.565 2.683 4.012 . 0 0 "[ . 1 . ]" 1
5 1 2 PRO QB 1 4 LYS H 2.650 . 4.400 3.526 2.530 4.410 0.010 18 0 "[ . 1 . ]" 1
6 1 2 PRO QD 1 7 TRP HE3 3.290 . 5.000 4.293 3.599 5.014 0.014 9 0 "[ . 1 . ]" 1
7 1 2 PRO QG 1 3 LEU H 3.440 . 5.000 4.600 4.282 4.752 . 0 0 "[ . 1 . ]" 1
8 1 2 PRO QG 1 7 TRP HE3 3.770 . 5.000 3.405 1.948 4.752 . 0 0 "[ . 1 . ]" 1
9 1 3 LEU H 1 3 LEU HA 2.730 . 3.400 2.915 2.851 2.940 . 0 0 "[ . 1 . ]" 1
10 1 3 LEU H 1 3 LEU QB 2.730 . 3.400 2.860 2.598 3.142 . 0 0 "[ . 1 . ]" 1
11 1 3 LEU H 1 3 LEU QD 3.260 . 5.000 2.726 2.667 2.864 . 0 0 "[ . 1 . ]" 1
12 1 3 LEU H 1 3 LEU HG 2.870 . 5.000 2.158 2.026 2.481 . 0 0 "[ . 1 . ]" 1
13 1 3 LEU H 1 4 LYS H 3.300 . 3.400 2.311 1.954 2.576 . 0 0 "[ . 1 . ]" 1
14 1 3 LEU HA 1 3 LEU QD 2.530 . 3.400 3.305 3.289 3.313 . 0 0 "[ . 1 . ]" 1
15 1 3 LEU HA 1 3 LEU HG 2.620 . 3.720 3.764 3.762 3.766 0.046 15 0 "[ . 1 . ]" 1
16 1 3 LEU HA 1 4 LYS H 2.360 . 3.400 3.213 3.078 3.408 0.008 15 0 "[ . 1 . ]" 1
17 1 3 LEU HA 1 6 TYR QD 3.020 . 5.000 4.064 3.260 4.846 . 0 0 "[ . 1 . ]" 1
18 1 3 LEU QB 1 3 LEU QD 2.510 . 3.400 1.923 1.901 1.934 . 0 0 "[ . 1 . ]" 1
19 1 3 LEU QD 1 4 LYS H 3.870 . 5.000 2.695 2.180 3.010 . 0 0 "[ . 1 . ]" 1
20 1 3 LEU QD 1 5 GLN H 4.120 . 5.000 4.197 3.015 4.509 . 0 0 "[ . 1 . ]" 1
21 1 3 LEU QD 1 6 TYR QD 3.770 . 5.000 4.510 3.691 5.034 0.034 13 0 "[ . 1 . ]" 1
22 1 3 LEU QD 1 6 TYR QE 4.010 . 5.000 3.670 2.862 4.743 . 0 0 "[ . 1 . ]" 1
23 1 4 LYS H 1 4 LYS HA 2.460 . 3.400 2.908 2.771 2.944 . 0 0 "[ . 1 . ]" 1
24 1 4 LYS H 1 4 LYS QB 1.960 . 3.400 2.398 2.261 2.998 . 0 0 "[ . 1 . ]" 1
25 1 4 LYS H 1 4 LYS QG 2.860 . 4.400 4.022 3.976 4.226 . 0 0 "[ . 1 . ]" 1
26 1 4 LYS HA 1 4 LYS QB 2.600 . 3.400 2.345 2.340 2.349 . 0 0 "[ . 1 . ]" 1
27 1 4 LYS HA 1 4 LYS QG 3.110 . 5.000 2.480 2.477 2.483 . 0 0 "[ . 1 . ]" 1
28 1 4 LYS HA 1 5 GLN H 2.700 . 3.400 3.358 2.352 3.463 0.063 9 0 "[ . 1 . ]" 1
29 1 4 LYS QE 1 4 LYS QG 2.710 . 3.400 2.140 2.139 2.141 . 0 0 "[ . 1 . ]" 1
30 1 4 LYS QG 1 5 GLN H 3.810 . 5.000 3.971 3.755 4.050 . 0 0 "[ . 1 . ]" 1
31 1 5 GLN H 1 5 GLN QB 2.610 . 3.400 2.368 2.253 2.986 . 0 0 "[ . 1 . ]" 1
32 1 5 GLN H 1 5 GLN QG 3.030 . 5.000 4.009 3.969 4.220 . 0 0 "[ . 1 . ]" 1
33 1 5 GLN HA 1 5 GLN QB 2.610 . 3.400 2.345 2.344 2.347 . 0 0 "[ . 1 . ]" 1
34 1 5 GLN HA 1 5 GLN QG 3.690 . 5.000 2.476 2.473 2.483 . 0 0 "[ . 1 . ]" 1
35 1 5 GLN HA 1 6 TYR H 2.620 . 3.400 3.293 2.163 3.471 0.071 9 0 "[ . 1 . ]" 1
36 1 5 GLN QB 1 5 GLN QE 3.800 . 5.000 3.167 3.163 3.170 . 0 0 "[ . 1 . ]" 1
37 1 5 GLN QB 1 6 TYR QD 3.220 . 5.000 4.706 4.501 4.953 . 0 0 "[ . 1 . ]" 1
38 1 5 GLN QB 1 7 TRP H 4.170 . 5.000 3.955 2.617 4.923 . 0 0 "[ . 1 . ]" 1
39 1 6 TYR H 1 6 TYR HA 2.490 . 3.400 2.338 2.270 2.900 . 0 0 "[ . 1 . ]" 1
40 1 6 TYR H 1 6 TYR QB 3.510 . 5.000 3.253 2.435 3.395 . 0 0 "[ . 1 . ]" 1
41 1 6 TYR H 1 6 TYR QD 3.710 . 5.000 2.070 1.946 2.714 . 0 0 "[ . 1 . ]" 1
42 1 6 TYR H 1 7 TRP H 3.140 . 3.400 3.049 2.557 3.362 . 0 0 "[ . 1 . ]" 1
43 1 6 TYR HA 1 6 TYR QD 2.650 . 3.400 2.185 2.181 2.189 . 0 0 "[ . 1 . ]" 1
44 1 6 TYR HA 1 7 TRP H 2.610 . 3.400 2.547 2.231 3.373 . 0 0 "[ . 1 . ]" 1
45 1 6 TYR QB 1 6 TYR QD 2.660 . 3.400 2.332 2.330 2.333 . 0 0 "[ . 1 . ]" 1
46 1 6 TYR QB 1 7 TRP H 3.750 . 5.000 3.750 3.173 3.906 . 0 0 "[ . 1 . ]" 1
47 1 6 TYR QD 1 7 TRP H 2.880 . 5.000 4.203 4.162 4.337 . 0 0 "[ . 1 . ]" 1
48 1 7 TRP H 1 7 TRP HA 2.750 . 3.400 2.697 2.280 2.939 . 0 0 "[ . 1 . ]" 1
49 1 7 TRP H 1 7 TRP QB 2.320 . 3.400 2.657 2.497 2.909 . 0 0 "[ . 1 . ]" 1
50 1 7 TRP H 1 7 TRP HD1 2.960 . 5.000 4.152 3.655 4.865 . 0 0 "[ . 1 . ]" 1
51 1 7 TRP H 1 7 TRP HE3 4.270 . 5.000 3.622 3.335 4.218 . 0 0 "[ . 1 . ]" 1
52 1 7 TRP H 1 8 TRP H 3.560 . 5.000 4.593 4.516 4.656 . 0 0 "[ . 1 . ]" 1
53 1 7 TRP HA 1 7 TRP QB 2.370 . 3.400 2.185 2.181 2.188 . 0 0 "[ . 1 . ]" 1
54 1 7 TRP HA 1 7 TRP HD1 3.070 . 5.000 4.113 4.107 4.128 . 0 0 "[ . 1 . ]" 1
55 1 7 TRP HA 1 7 TRP HE3 2.810 . 5.000 4.683 4.670 4.689 . 0 0 "[ . 1 . ]" 1
56 1 7 TRP HA 1 8 TRP H 2.870 . 5.000 2.563 2.314 2.786 . 0 0 "[ . 1 . ]" 1
57 1 7 TRP QB 1 7 TRP HD1 2.640 . 3.400 2.869 2.865 2.872 . 0 0 "[ . 1 . ]" 1
58 1 7 TRP QB 1 7 TRP HE3 2.750 . 3.400 2.376 2.370 2.381 . 0 0 "[ . 1 . ]" 1
59 1 7 TRP QB 1 8 TRP H 2.880 . 5.000 2.138 1.837 2.601 . 0 0 "[ . 1 . ]" 1
60 1 7 TRP HE3 1 11 SER HA 3.240 . 5.000 4.829 4.035 5.012 0.012 5 0 "[ . 1 . ]" 1
61 1 8 TRP H 1 8 TRP HA 2.870 . 5.000 2.885 2.802 2.948 . 0 0 "[ . 1 . ]" 1
62 1 8 TRP H 1 8 TRP QB 3.300 . 3.400 2.724 2.406 2.949 . 0 0 "[ . 1 . ]" 1
63 1 8 TRP H 1 10 PRO QG 4.030 . 5.000 3.207 2.762 4.094 . 0 0 "[ . 1 . ]" 1
64 1 8 TRP HA 1 8 TRP HE3 3.420 . 5.000 1.972 1.918 1.986 . 0 0 "[ . 1 . ]" 1
65 1 8 TRP HA 1 9 ARG H 2.590 . 3.400 3.479 3.466 3.490 0.090 7 0 "[ . 1 . ]" 1
66 1 8 TRP QB 1 8 TRP HD1 2.860 . 5.000 2.582 2.581 2.585 . 0 0 "[ . 1 . ]" 1
67 1 8 TRP QB 1 8 TRP HE3 3.440 . 5.000 3.501 3.490 3.504 . 0 0 "[ . 1 . ]" 1
68 1 9 ARG H 1 9 ARG QB 3.060 . 5.000 2.466 2.439 2.498 . 0 0 "[ . 1 . ]" 1
69 1 9 ARG H 1 9 ARG QG 2.560 . 3.400 2.229 2.107 2.581 . 0 0 "[ . 1 . ]" 1
70 1 9 ARG HA 1 9 ARG QD 3.250 . 5.000 1.984 1.972 1.994 . 0 0 "[ . 1 . ]" 1
71 1 9 ARG HA 1 9 ARG QG 2.530 . 3.400 2.959 2.943 2.964 . 0 0 "[ . 1 . ]" 1
72 1 9 ARG HA 1 10 PRO QD 3.080 . 5.000 3.527 3.483 3.543 . 0 0 "[ . 1 . ]" 1
73 1 9 ARG QB 1 9 ARG HE 3.340 . 5.000 4.023 4.020 4.024 . 0 0 "[ . 1 . ]" 1
74 1 9 ARG QB 1 10 PRO QD 5.000 . 5.000 1.829 1.796 1.854 0.004 19 0 "[ . 1 . ]" 1
75 1 9 ARG QD 1 9 ARG QH 2.550 . 3.900 2.003 1.999 2.005 . 0 0 "[ . 1 . ]" 1
76 1 9 ARG HE 1 9 ARG QG 2.560 . 3.400 2.266 2.264 2.277 . 0 0 "[ . 1 . ]" 1
77 1 9 ARG QG 1 9 ARG QH 3.200 . 5.000 3.507 3.506 3.512 . 0 0 "[ . 1 . ]" 1
78 1 9 ARG QG 1 10 PRO QD 4.020 . 5.000 3.268 3.159 3.312 . 0 0 "[ . 1 . ]" 1
79 1 10 PRO HA 1 10 PRO QG 3.710 . 5.000 3.444 2.930 3.521 . 0 0 "[ . 1 . ]" 1
80 1 10 PRO HA 1 11 SER H 2.240 . 3.400 2.670 2.174 3.509 0.109 17 0 "[ . 1 . ]" 1
81 1 10 PRO QB 1 10 PRO QD 2.560 . 3.400 2.806 2.748 2.871 . 0 0 "[ . 1 . ]" 1
82 1 10 PRO QB 1 11 SER H 3.360 . 5.000 3.187 1.897 3.929 . 0 0 "[ . 1 . ]" 1
83 1 10 PRO HD2 1 11 SER H 4.060 . 5.000 4.491 2.590 5.025 0.025 4 0 "[ . 1 . ]" 1
84 1 10 PRO QG 1 11 SER H 3.410 . 5.000 3.972 1.936 4.978 . 0 0 "[ . 1 . ]" 1
85 1 11 SER H 1 11 SER HA 2.610 . 3.400 2.721 2.273 2.949 . 0 0 "[ . 1 . ]" 1
86 1 11 SER H 1 11 SER QB 2.900 . 5.000 2.795 2.434 3.358 . 0 0 "[ . 1 . ]" 1
87 1 11 SER H 1 12 ILE H 3.250 . 5.000 3.339 1.986 4.590 . 0 0 "[ . 1 . ]" 1
88 1 11 SER HA 1 12 ILE H 2.570 . 3.400 2.608 2.140 3.438 0.038 19 0 "[ . 1 . ]" 1
89 1 11 SER QB 1 12 ILE H 3.980 . 5.000 3.426 2.252 3.905 . 0 0 "[ . 1 . ]" 1
90 1 12 ILE H 1 12 ILE HA 2.760 . 3.400 2.643 2.274 2.949 . 0 0 "[ . 1 . ]" 1
stop_
save_
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