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 |
|
|
595744 |
2n0b   |
25519 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0b
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 50
_Distance_constraint_stats_list.Viol_count 22
_Distance_constraint_stats_list.Viol_total 6.773
_Distance_constraint_stats_list.Viol_max 0.034
_Distance_constraint_stats_list.Viol_rms 0.0033
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0171
_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 3 HIS 0.000 0.000 . 0 "[ . 1 . ]"
1 4 TRP 0.052 0.010 18 0 "[ . 1 . ]"
1 5 ALA 0.362 0.034 15 0 "[ . 1 . ]"
1 6 VAL 0.324 0.034 15 0 "[ . 1 . ]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 8 HIS 0.000 0.000 . 0 "[ . 1 . ]"
1 9 LEU 0.000 0.000 . 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 3 HIS HA 1 4 TRP H . . 3.080 2.306 2.129 2.933 . 0 0 "[ . 1 . ]" 1
2 1 4 TRP H 1 4 TRP HB2 . . 3.790 2.090 2.047 2.226 . 0 0 "[ . 1 . ]" 1
3 1 4 TRP H 1 4 TRP QB . . 3.240 2.070 2.027 2.183 . 0 0 "[ . 1 . ]" 1
4 1 4 TRP H 1 4 TRP HB3 . . 3.790 3.351 3.159 3.432 . 0 0 "[ . 1 . ]" 1
5 1 4 TRP H 1 4 TRP HD1 . . 4.550 3.972 3.668 4.526 . 0 0 "[ . 1 . ]" 1
6 1 4 TRP H 1 4 TRP HE3 . . 5.130 5.039 4.898 5.121 . 0 0 "[ . 1 . ]" 1
7 1 4 TRP H 1 5 ALA H . . 3.450 2.911 2.596 3.153 . 0 0 "[ . 1 . ]" 1
8 1 4 TRP HA 1 4 TRP HD1 . . 4.310 4.238 4.119 4.318 0.008 6 0 "[ . 1 . ]" 1
9 1 4 TRP HA 1 4 TRP HE3 . . 3.970 2.464 2.247 2.713 . 0 0 "[ . 1 . ]" 1
10 1 4 TRP HA 1 5 ALA HA . . 4.960 4.591 4.557 4.661 . 0 0 "[ . 1 . ]" 1
11 1 4 TRP QB 1 4 TRP HD1 . . 3.220 2.519 2.515 2.524 . 0 0 "[ . 1 . ]" 1
12 1 4 TRP QB 1 4 TRP HE3 . . 3.580 2.984 2.902 3.095 . 0 0 "[ . 1 . ]" 1
13 1 4 TRP QB 1 5 ALA H . . 3.640 2.222 2.097 2.393 . 0 0 "[ . 1 . ]" 1
14 1 4 TRP HB2 1 4 TRP HD1 . . 3.740 2.575 2.568 2.588 . 0 0 "[ . 1 . ]" 1
15 1 4 TRP HB2 1 5 ALA H . . 4.180 2.692 2.539 2.931 . 0 0 "[ . 1 . ]" 1
16 1 4 TRP HB3 1 4 TRP HD1 . . 3.740 3.572 3.489 3.628 . 0 0 "[ . 1 . ]" 1
17 1 4 TRP HB3 1 5 ALA H . . 4.180 2.380 2.190 2.619 . 0 0 "[ . 1 . ]" 1
18 1 4 TRP HD1 1 5 ALA H . . 5.400 5.232 5.110 5.402 0.002 12 0 "[ . 1 . ]" 1
19 1 4 TRP HE3 1 5 ALA H . . 4.740 4.571 4.182 4.750 0.010 18 0 "[ . 1 . ]" 1
20 1 4 TRP HE3 1 5 ALA HA . . 4.860 4.731 4.335 4.868 0.008 5 0 "[ . 1 . ]" 1
21 1 5 ALA H 1 5 ALA MB . . 3.620 2.579 2.430 2.735 . 0 0 "[ . 1 . ]" 1
22 1 5 ALA H 1 6 VAL H . . 3.840 3.833 3.693 3.874 0.034 15 0 "[ . 1 . ]" 1
23 1 5 ALA HA 1 6 VAL H . . 2.870 2.211 2.149 2.263 . 0 0 "[ . 1 . ]" 1
24 1 5 ALA HA 1 6 VAL HA . . 5.090 4.496 4.424 4.540 . 0 0 "[ . 1 . ]" 1
25 1 5 ALA HA 1 6 VAL HB . . 5.030 4.686 4.583 4.806 . 0 0 "[ . 1 . ]" 1
26 1 5 ALA HA 1 6 VAL MG1 . . 5.500 4.438 3.474 5.506 0.006 17 0 "[ . 1 . ]" 1
27 1 5 ALA HA 1 6 VAL MG2 . . 5.500 4.752 3.742 5.499 . 0 0 "[ . 1 . ]" 1
28 1 5 ALA HA 1 7 GLY H . . 5.320 3.671 3.418 4.417 . 0 0 "[ . 1 . ]" 1
29 1 5 ALA MB 1 6 VAL H . . 4.140 3.541 3.417 3.615 . 0 0 "[ . 1 . ]" 1
30 1 5 ALA MB 1 6 VAL HA . . 5.290 4.541 4.281 4.617 . 0 0 "[ . 1 . ]" 1
31 1 5 ALA MB 1 7 GLY H . . 5.110 3.620 3.200 4.416 . 0 0 "[ . 1 . ]" 1
32 1 6 VAL H 1 6 VAL HB . . 3.450 2.619 2.533 2.877 . 0 0 "[ . 1 . ]" 1
33 1 6 VAL H 1 6 VAL MG1 . . 4.680 2.777 1.824 3.783 . 0 0 "[ . 1 . ]" 1
34 1 6 VAL H 1 6 VAL QG . . 4.000 1.964 1.820 2.064 . 0 0 "[ . 1 . ]" 1
35 1 6 VAL H 1 6 VAL MG2 . . 4.680 2.981 1.926 3.852 . 0 0 "[ . 1 . ]" 1
36 1 6 VAL H 1 7 GLY H . . 3.950 2.721 2.117 3.088 . 0 0 "[ . 1 . ]" 1
37 1 6 VAL HB 1 7 GLY H . . 4.220 3.298 2.004 4.137 . 0 0 "[ . 1 . ]" 1
38 1 6 VAL QG 1 7 GLY H . . 4.460 2.540 1.990 3.369 . 0 0 "[ . 1 . ]" 1
39 1 6 VAL QG 1 7 GLY QA . . 4.870 3.112 2.920 3.369 . 0 0 "[ . 1 . ]" 1
40 1 7 GLY H 1 8 HIS H . . 4.190 2.699 1.888 3.707 . 0 0 "[ . 1 . ]" 1
41 1 7 GLY H 1 8 HIS HA . . 5.500 4.616 4.321 4.949 . 0 0 "[ . 1 . ]" 1
42 1 7 GLY H 1 9 LEU H . . 4.200 3.591 2.616 4.182 . 0 0 "[ . 1 . ]" 1
43 1 8 HIS H 1 8 HIS HB2 . . 4.130 2.919 2.357 3.823 . 0 0 "[ . 1 . ]" 1
44 1 8 HIS H 1 8 HIS QB . . 3.600 2.569 2.270 3.152 . 0 0 "[ . 1 . ]" 1
45 1 8 HIS H 1 8 HIS HB3 . . 4.130 3.049 2.644 3.761 . 0 0 "[ . 1 . ]" 1
46 1 8 HIS HA 1 9 LEU H . . 3.120 2.669 2.292 2.964 . 0 0 "[ . 1 . ]" 1
47 1 8 HIS QB 1 9 LEU H . . 4.200 3.945 3.795 4.061 . 0 0 "[ . 1 . ]" 1
48 1 8 HIS HB2 1 9 LEU H . . 4.790 4.488 4.113 4.664 . 0 0 "[ . 1 . ]" 1
49 1 8 HIS HB3 1 9 LEU H . . 4.790 4.400 4.093 4.659 . 0 0 "[ . 1 . ]" 1
50 1 9 LEU H 1 9 LEU QB . . 3.600 2.500 2.206 3.012 . 0 0 "[ . 1 . ]" 1
stop_
save_
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