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 |
|
|
582107 |
2mgo   |
19595 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mgo
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 49
_Distance_constraint_stats_list.Viol_count 144
_Distance_constraint_stats_list.Viol_total 245.927
_Distance_constraint_stats_list.Viol_max 0.323
_Distance_constraint_stats_list.Viol_rms 0.0392
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0125
_Distance_constraint_stats_list.Viol_average_violations_only 0.0854
_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 CYS 0.134 0.043 2 0 "[ . 1 . 2]"
1 2 TYR 2.355 0.323 8 0 "[ . 1 . 2]"
1 3 ILE 5.726 0.323 8 0 "[ . 1 . 2]"
1 4 GLN 4.537 0.262 4 0 "[ . 1 . 2]"
1 5 ASN 2.109 0.162 16 0 "[ . 1 . 2]"
1 6 CYS 1.084 0.141 16 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LEU 3.906 0.195 15 0 "[ . 1 . 2]"
1 9 GLY 3.906 0.195 15 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 CYS HA 1 2 TYR H 2.300 . 2.800 2.424 2.202 2.803 0.003 16 0 "[ . 1 . 2]" 1
2 1 1 CYS QB 1 2 TYR H 2.570 . 3.340 2.626 2.029 3.226 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS QB 1 6 CYS HA 3.030 . 4.260 3.650 2.316 4.303 0.043 2 0 "[ . 1 . 2]" 1
4 1 1 CYS HB2 1 2 TYR H 2.935 . 4.070 3.244 2.101 4.092 0.022 7 0 "[ . 1 . 2]" 1
5 1 1 CYS HB2 1 6 CYS HA 3.450 . 5.100 4.137 2.374 4.920 . 0 0 "[ . 1 . 2]" 1
6 1 1 CYS HB3 1 2 TYR H 2.935 . 4.070 3.215 2.046 4.074 0.004 19 0 "[ . 1 . 2]" 1
7 1 1 CYS HB3 1 6 CYS HA 3.450 . 5.100 4.244 2.568 5.117 0.017 15 0 "[ . 1 . 2]" 1
8 1 2 TYR H 1 2 TYR HB2 2.735 . 3.670 3.163 2.385 3.795 0.125 7 0 "[ . 1 . 2]" 1
9 1 2 TYR H 1 2 TYR QB 2.475 . 3.150 2.625 2.188 3.111 . 0 0 "[ . 1 . 2]" 1
10 1 2 TYR H 1 2 TYR HB3 2.735 . 3.670 2.978 2.350 3.685 0.015 9 0 "[ . 1 . 2]" 1
11 1 2 TYR H 1 2 TYR QD 4.715 . 7.630 3.314 2.199 4.446 . 0 0 "[ . 1 . 2]" 1
12 1 2 TYR H 1 3 ILE H 2.815 . 3.830 2.931 1.932 4.153 0.323 8 0 "[ . 1 . 2]" 1
13 1 2 TYR HA 1 2 TYR QD 3.985 . 6.170 3.094 2.320 3.785 . 0 0 "[ . 1 . 2]" 1
14 1 2 TYR HA 1 3 ILE H 2.455 . 3.110 2.803 1.970 3.328 0.218 20 0 "[ . 1 . 2]" 1
15 1 2 TYR QB 1 3 ILE H 2.960 . 4.120 3.445 1.809 4.064 . 0 0 "[ . 1 . 2]" 1
16 1 2 TYR QE 1 4 GLN QB 5.155 . 8.510 7.540 2.944 8.555 0.045 18 0 "[ . 1 . 2]" 1
17 1 3 ILE H 1 3 ILE HB 2.705 . 3.610 3.256 2.617 3.707 0.097 6 0 "[ . 1 . 2]" 1
18 1 3 ILE H 1 3 ILE HG12 3.590 . 5.380 2.739 1.906 3.863 . 0 0 "[ . 1 . 2]" 1
19 1 3 ILE H 1 3 ILE QG 3.235 . 4.670 2.141 1.808 2.705 . 0 0 "[ . 1 . 2]" 1
20 1 3 ILE H 1 3 ILE HG13 3.590 . 5.380 2.594 1.823 3.801 . 0 0 "[ . 1 . 2]" 1
21 1 3 ILE H 1 3 ILE MG 4.035 . 6.270 3.382 2.533 3.968 . 0 0 "[ . 1 . 2]" 1
22 1 3 ILE H 1 4 GLN H 2.985 . 4.170 3.803 2.471 4.340 0.170 10 0 "[ . 1 . 2]" 1
23 1 3 ILE HA 1 3 ILE MD 3.635 . 5.470 3.965 2.284 4.229 . 0 0 "[ . 1 . 2]" 1
24 1 3 ILE HA 1 4 GLN H 2.425 . 3.050 2.606 2.083 3.312 0.262 4 0 "[ . 1 . 2]" 1
25 1 3 ILE HB 1 4 GLN H 2.380 . 2.960 2.515 1.945 3.132 0.172 7 0 "[ . 1 . 2]" 1
26 1 3 ILE QG 1 4 GLN H 3.570 . 5.340 3.822 3.155 4.433 . 0 0 "[ . 1 . 2]" 1
27 1 3 ILE QG 1 5 ASN H 3.570 . 5.340 3.706 2.040 5.355 0.015 1 0 "[ . 1 . 2]" 1
28 1 3 ILE MG 1 4 GLN H 3.665 . 5.530 3.159 1.770 3.754 0.030 7 0 "[ . 1 . 2]" 1
29 1 4 GLN H 1 4 GLN QG 3.905 . 6.010 2.832 1.983 4.257 . 0 0 "[ . 1 . 2]" 1
30 1 4 GLN H 1 5 ASN H 2.335 . 2.870 2.452 2.174 2.875 0.005 7 0 "[ . 1 . 2]" 1
31 1 4 GLN HA 1 5 ASN H 2.425 . 3.050 3.078 2.816 3.212 0.162 16 0 "[ . 1 . 2]" 1
32 1 4 GLN QB 1 5 ASN H 3.470 . 5.140 3.528 2.812 4.079 . 0 0 "[ . 1 . 2]" 1
33 1 4 GLN QG 1 5 ASN H 4.090 . 6.380 4.094 2.791 4.654 . 0 0 "[ . 1 . 2]" 1
34 1 5 ASN H 1 6 CYS H 2.315 . 2.830 2.574 1.923 2.971 0.141 16 0 "[ . 1 . 2]" 1
35 1 5 ASN HA 1 6 CYS H 2.395 . 2.990 2.742 2.192 3.100 0.110 12 0 "[ . 1 . 2]" 1
36 1 5 ASN QB 1 6 CYS H 3.860 . 5.920 3.740 3.292 4.011 . 0 0 "[ . 1 . 2]" 1
37 1 6 CYS H 1 6 CYS QB 2.420 . 3.040 2.424 2.175 2.902 . 0 0 "[ . 1 . 2]" 1
38 1 6 CYS HA 1 7 PRO HD2 2.550 . 3.300 2.447 2.057 2.714 . 0 0 "[ . 1 . 2]" 1
39 1 6 CYS HA 1 7 PRO HD3 2.550 . 3.300 2.130 1.934 2.598 . 0 0 "[ . 1 . 2]" 1
40 1 6 CYS QB 1 7 PRO QD 2.990 . 4.180 3.364 2.461 3.803 . 0 0 "[ . 1 . 2]" 1
41 1 7 PRO HA 1 8 LEU H 2.225 . 2.650 2.186 2.123 2.401 . 0 0 "[ . 1 . 2]" 1
42 1 8 LEU H 1 8 LEU QB 2.380 . 2.960 2.443 2.311 2.580 . 0 0 "[ . 1 . 2]" 1
43 1 8 LEU H 1 9 GLY H 2.395 . 2.990 2.149 1.789 3.091 0.101 12 0 "[ . 1 . 2]" 1
44 1 8 LEU HA 1 8 LEU MD1 3.695 . 5.590 3.417 2.081 3.901 . 0 0 "[ . 1 . 2]" 1
45 1 8 LEU HA 1 8 LEU QD 2.925 . 4.050 2.227 2.032 2.905 . 0 0 "[ . 1 . 2]" 1
46 1 8 LEU HA 1 8 LEU MD2 3.695 . 5.590 2.638 2.040 3.883 . 0 0 "[ . 1 . 2]" 1
47 1 8 LEU HA 1 9 GLY H 2.365 . 2.930 2.975 1.886 3.125 0.195 15 0 "[ . 1 . 2]" 1
48 1 8 LEU HB2 1 9 GLY H 2.875 . 3.950 3.464 3.112 4.087 0.137 12 0 "[ . 1 . 2]" 1
49 1 8 LEU HB3 1 9 GLY H 2.875 . 3.950 3.997 3.350 4.129 0.179 6 0 "[ . 1 . 2]" 1
stop_
save_
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