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 |
|
|
597871 |
2n0v   |
25537 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0v
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 68
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 252.299
_Distance_constraint_stats_list.Viol_max 1.689
_Distance_constraint_stats_list.Viol_rms 0.0954
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0093
_Distance_constraint_stats_list.Viol_average_violations_only 0.3004
_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 12.352 1.689 18 9 "[*** . **1 * .* + -]"
1 2 VAL 0.155 0.021 15 0 "[ . 1 . 2]"
1 3 ALA 0.007 0.004 12 0 "[ . 1 . 2]"
1 4 GLY 0.148 0.021 15 0 "[ . 1 . 2]"
1 5 ARG 12.394 1.689 18 9 "[*** . **1 * .* + -]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLN 0.066 0.011 5 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 MET 0.066 0.011 5 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 H1 1 1 SER HA 5.000 . 5.500 2.606 2.378 2.979 . 0 0 "[ . 1 . 2]" 1
2 1 1 SER HA 1 2 VAL H 3.400 . 3.900 2.583 2.266 2.844 . 0 0 "[ . 1 . 2]" 1
3 1 1 SER HA 1 3 ALA H 5.000 . 5.500 4.631 4.071 5.197 . 0 0 "[ . 1 . 2]" 1
4 1 1 SER HA 1 4 GLY H 5.000 . 5.500 4.695 4.466 5.422 . 0 0 "[ . 1 . 2]" 1
5 1 1 SER HA 1 5 ARG H 5.000 . 5.500 6.101 5.324 7.189 1.689 18 9 "[*** . **1 * .* + -]" 1
6 1 1 SER QB 1 2 VAL H 3.400 . 3.900 2.428 1.979 3.162 . 0 0 "[ . 1 . 2]" 1
7 1 1 SER QB 1 2 VAL HB 5.000 . 5.500 4.331 3.741 4.890 . 0 0 "[ . 1 . 2]" 1
8 1 1 SER QB 1 3 ALA H 5.000 . 5.500 3.036 2.415 3.506 . 0 0 "[ . 1 . 2]" 1
9 1 1 SER QB 1 3 ALA MB 5.000 . 5.500 3.383 2.502 3.791 . 0 0 "[ . 1 . 2]" 1
10 1 1 SER QB 1 4 GLY H 5.000 . 5.500 3.350 2.531 4.448 . 0 0 "[ . 1 . 2]" 1
11 1 1 SER HG 1 2 VAL H 5.000 . 5.500 3.952 2.142 5.060 . 0 0 "[ . 1 . 2]" 1
12 1 1 SER HG 1 3 ALA H 5.000 . 5.500 4.170 2.243 5.491 . 0 0 "[ . 1 . 2]" 1
13 1 1 SER HG 1 4 GLY H 5.000 . 5.500 4.141 2.375 5.400 . 0 0 "[ . 1 . 2]" 1
14 1 2 VAL H 1 2 VAL HB 2.800 . 3.300 2.415 2.376 2.442 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL H 1 2 VAL QG 3.400 . 3.900 2.044 1.925 2.531 . 0 0 "[ . 1 . 2]" 1
16 1 2 VAL H 1 3 ALA H 3.400 . 3.900 2.676 2.022 2.895 . 0 0 "[ . 1 . 2]" 1
17 1 2 VAL HA 1 3 ALA H 3.400 . 3.900 3.558 3.485 3.589 . 0 0 "[ . 1 . 2]" 1
18 1 2 VAL HA 1 4 GLY H 3.400 . 3.900 3.798 3.460 3.921 0.021 15 0 "[ . 1 . 2]" 1
19 1 2 VAL HA 1 5 ARG H 3.400 . 3.900 3.599 3.270 3.850 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL HA 1 6 ALA H 5.000 . 5.500 4.825 4.335 5.370 . 0 0 "[ . 1 . 2]" 1
21 1 2 VAL HB 1 3 ALA H 3.400 . 3.900 2.932 2.116 3.904 0.004 12 0 "[ . 1 . 2]" 1
22 1 2 VAL HB 1 4 GLY H 5.000 . 5.500 4.905 4.379 5.516 0.016 14 0 "[ . 1 . 2]" 1
23 1 2 VAL QG 1 3 ALA H 5.000 . 5.500 2.678 1.868 3.445 . 0 0 "[ . 1 . 2]" 1
24 1 2 VAL QG 1 4 GLY H 5.000 . 5.500 4.041 3.749 4.210 . 0 0 "[ . 1 . 2]" 1
25 1 3 ALA H 1 3 ALA HA 2.800 . 3.300 2.857 2.827 2.912 . 0 0 "[ . 1 . 2]" 1
26 1 3 ALA H 1 3 ALA MB 2.800 . 3.300 2.035 1.966 2.151 . 0 0 "[ . 1 . 2]" 1
27 1 3 ALA H 1 4 GLY H 3.400 . 3.900 2.678 2.529 2.763 . 0 0 "[ . 1 . 2]" 1
28 1 3 ALA H 1 6 ALA H 5.000 . 5.500 4.871 4.526 5.040 . 0 0 "[ . 1 . 2]" 1
29 1 3 ALA HA 1 4 GLY H 3.400 . 3.900 3.466 3.443 3.503 . 0 0 "[ . 1 . 2]" 1
30 1 3 ALA HA 1 5 ARG H 5.000 . 5.500 4.129 4.005 4.324 . 0 0 "[ . 1 . 2]" 1
31 1 3 ALA HA 1 6 ALA H 5.000 . 5.500 3.127 2.865 3.387 . 0 0 "[ . 1 . 2]" 1
32 1 3 ALA HA 1 7 GLN H 5.000 . 5.500 5.109 4.315 5.410 . 0 0 "[ . 1 . 2]" 1
33 1 3 ALA MB 1 5 ARG H 5.000 . 5.500 4.622 4.597 4.633 . 0 0 "[ . 1 . 2]" 1
34 1 4 GLY H 1 5 ARG H 2.800 . 3.300 2.548 2.317 2.716 . 0 0 "[ . 1 . 2]" 1
35 1 4 GLY H 1 6 ALA MB 5.000 . 5.500 4.340 4.201 4.429 . 0 0 "[ . 1 . 2]" 1
36 1 4 GLY QA 1 5 ARG H 5.000 . 5.500 2.787 2.746 2.832 . 0 0 "[ . 1 . 2]" 1
37 1 4 GLY QA 1 6 ALA H 5.000 . 5.500 3.783 3.624 3.983 . 0 0 "[ . 1 . 2]" 1
38 1 4 GLY QA 1 8 GLY H 5.000 . 5.500 4.922 4.899 4.945 . 0 0 "[ . 1 . 2]" 1
39 1 5 ARG H 1 6 ALA H 2.800 . 3.300 2.307 2.121 2.456 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG H 1 6 ALA MB 5.000 . 5.500 3.889 3.765 4.011 . 0 0 "[ . 1 . 2]" 1
41 1 5 ARG HA 1 5 ARG HE 5.000 . 5.500 4.501 3.203 5.525 0.025 2 0 "[ . 1 . 2]" 1
42 1 5 ARG HA 1 6 ALA H 3.400 . 3.900 3.384 3.338 3.424 . 0 0 "[ . 1 . 2]" 1
43 1 5 ARG HA 1 7 GLN H 5.000 . 5.500 3.620 3.517 3.728 . 0 0 "[ . 1 . 2]" 1
44 1 5 ARG HA 1 8 GLY H 5.000 . 5.500 2.582 2.467 2.651 . 0 0 "[ . 1 . 2]" 1
45 1 5 ARG HA 1 9 MET H 5.000 . 5.500 2.813 2.574 2.945 . 0 0 "[ . 1 . 2]" 1
46 1 5 ARG QB 1 5 ARG HE 3.400 . 3.900 2.824 2.028 3.485 . 0 0 "[ . 1 . 2]" 1
47 1 5 ARG QB 1 6 ALA H 5.000 . 5.500 3.236 3.128 3.332 . 0 0 "[ . 1 . 2]" 1
48 1 5 ARG QB 1 8 GLY H 5.000 . 5.500 4.275 4.125 4.442 . 0 0 "[ . 1 . 2]" 1
49 1 5 ARG QB 1 8 GLY QA 5.000 . 5.500 3.984 3.893 4.183 . 0 0 "[ . 1 . 2]" 1
50 1 5 ARG QB 1 9 MET H 5.000 . 5.500 4.889 4.669 4.961 . 0 0 "[ . 1 . 2]" 1
51 1 5 ARG HE 1 5 ARG QG 2.800 . 3.300 2.255 1.941 2.796 . 0 0 "[ . 1 . 2]" 1
52 1 5 ARG QG 1 8 GLY QA 5.000 . 5.500 3.573 2.646 4.071 . 0 0 "[ . 1 . 2]" 1
53 1 6 ALA H 1 6 ALA HA 2.800 . 3.300 2.814 2.801 2.820 . 0 0 "[ . 1 . 2]" 1
54 1 6 ALA H 1 7 GLN H 3.400 . 3.900 2.766 2.746 2.796 . 0 0 "[ . 1 . 2]" 1
55 1 6 ALA HA 1 7 GLN H 5.000 . 5.500 3.526 3.512 3.544 . 0 0 "[ . 1 . 2]" 1
56 1 6 ALA HA 1 8 GLY H 5.000 . 5.500 4.648 4.535 4.779 . 0 0 "[ . 1 . 2]" 1
57 1 6 ALA MB 1 8 GLY H 5.000 . 5.500 4.237 4.134 4.317 . 0 0 "[ . 1 . 2]" 1
58 1 7 GLN H 1 7 GLN HA 2.800 . 3.300 2.996 2.992 2.998 . 0 0 "[ . 1 . 2]" 1
59 1 7 GLN H 1 8 GLY H 2.800 . 3.300 1.974 1.943 2.046 . 0 0 "[ . 1 . 2]" 1
60 1 7 GLN H 1 9 MET H 5.000 . 5.500 3.674 3.296 3.869 . 0 0 "[ . 1 . 2]" 1
61 1 7 GLN HA 1 8 GLY H 5.000 . 5.500 3.485 3.449 3.510 . 0 0 "[ . 1 . 2]" 1
62 1 7 GLN HA 1 9 MET H 5.000 . 5.500 5.441 5.097 5.511 0.011 5 0 "[ . 1 . 2]" 1
63 1 7 GLN QB 1 8 GLY H 5.000 . 5.500 3.269 2.780 3.661 . 0 0 "[ . 1 . 2]" 1
64 1 7 GLN QB 1 9 MET H 5.000 . 5.500 4.178 3.303 4.781 . 0 0 "[ . 1 . 2]" 1
65 1 7 GLN QB 1 9 MET QG 5.000 . 5.500 3.617 2.245 4.284 . 0 0 "[ . 1 . 2]" 1
66 1 7 GLN QG 1 9 MET QB 5.000 . 5.500 3.453 2.235 4.447 . 0 0 "[ . 1 . 2]" 1
67 1 8 GLY H 1 9 MET H 5.000 . 5.500 2.275 1.995 2.519 . 0 0 "[ . 1 . 2]" 1
68 1 8 GLY QA 1 9 MET H 5.000 . 5.500 2.674 2.599 2.828 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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