Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429112 | 2j15 RC | 7341 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2j15
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 56
_Distance_constraint_stats_list.Viol_count 209
_Distance_constraint_stats_list.Viol_total 310.046
_Distance_constraint_stats_list.Viol_max 0.209
_Distance_constraint_stats_list.Viol_rms 0.0335
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0126
_Distance_constraint_stats_list.Viol_average_violations_only 0.0706
_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 ASN 2.386 0.202 14 0 "[ . 1 . 2 ]"
1 2 GLY 3.010 0.209 8 0 "[ . 1 . 2 ]"
1 3 VAL 2.136 0.209 8 0 "[ . 1 . 2 ]"
1 4 CYS 1.589 0.080 7 0 "[ . 1 . 2 ]"
1 5 CYS 2.719 0.170 18 0 "[ . 1 . 2 ]"
1 6 GLY 3.179 0.170 18 0 "[ . 1 . 2 ]"
1 7 TYR 1.872 0.174 2 0 "[ . 1 . 2 ]"
1 8 LYS 1.788 0.174 2 0 "[ . 1 . 2 ]"
1 9 LEU 0.006 0.006 14 0 "[ . 1 . 2 ]"
1 10 CYS 1.811 0.116 12 0 "[ . 1 . 2 ]"
1 11 HIS 0.008 0.008 2 0 "[ . 1 . 2 ]"
1 12 HYP 1.693 0.133 15 0 "[ . 1 . 2 ]"
1 13 CYS 2.853 0.133 15 0 "[ . 1 . 2 ]"
1 14 ALA 1.484 0.157 8 0 "[ . 1 . 2 ]"
1 15 GLY 2.995 0.202 14 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 ASN HA 1 2 GLY H 0.000 . 5.000 3.428 2.583 3.578 . 0 0 "[ . 1 . 2 ]" 1
2 1 1 ASN HA 1 15 GLY H 3.465 . 5.130 5.181 4.179 5.332 0.202 14 0 "[ . 1 . 2 ]" 1
3 1 1 ASN HB2 1 2 GLY H 3.090 . 4.380 3.594 2.657 4.494 0.114 8 0 "[ . 1 . 2 ]" 1
4 1 1 ASN HB3 1 2 GLY H 2.935 . 4.070 3.388 2.202 4.154 0.084 14 0 "[ . 1 . 2 ]" 1
5 1 2 GLY H 1 13 CYS H 0.000 . 3.500 3.387 2.831 3.617 0.117 19 0 "[ . 1 . 2 ]" 1
6 1 2 GLY H 1 15 GLY H 0.000 . 5.000 3.802 3.319 4.504 . 0 0 "[ . 1 . 2 ]" 1
7 1 2 GLY QA 1 3 VAL H 2.185 . 2.570 2.175 2.080 2.272 . 0 0 "[ . 1 . 2 ]" 1
8 1 2 GLY HA2 1 3 VAL H 2.300 . 2.800 2.523 2.162 3.009 0.209 8 0 "[ . 1 . 2 ]" 1
9 1 2 GLY HA3 1 3 VAL H 2.300 . 2.800 2.620 2.120 3.006 0.206 12 0 "[ . 1 . 2 ]" 1
10 1 3 VAL H 1 4 CYS H 3.325 . 4.850 4.486 4.432 4.537 . 0 0 "[ . 1 . 2 ]" 1
11 1 3 VAL HA 1 4 CYS H 2.115 . 2.430 2.163 2.116 2.208 . 0 0 "[ . 1 . 2 ]" 1
12 1 3 VAL HA 1 4 CYS QB 4.090 . 6.380 4.351 4.203 4.471 . 0 0 "[ . 1 . 2 ]" 1
13 1 3 VAL HA 1 12 HYP HA 2.440 . 3.080 2.131 1.767 2.553 0.033 18 0 "[ . 1 . 2 ]" 1
14 1 3 VAL HA 1 13 CYS H 2.640 . 3.480 3.123 2.718 3.424 . 0 0 "[ . 1 . 2 ]" 1
15 1 4 CYS H 1 10 CYS HB2 3.650 . 5.500 5.536 5.479 5.580 0.080 7 0 "[ . 1 . 2 ]" 1
16 1 4 CYS H 1 10 CYS HB3 3.650 . 5.500 4.033 3.929 4.105 . 0 0 "[ . 1 . 2 ]" 1
17 1 4 CYS H 1 11 HIS H 2.425 . 3.050 2.833 2.694 3.058 0.008 2 0 "[ . 1 . 2 ]" 1
18 1 4 CYS H 1 12 HYP HA 0.000 . 5.000 3.189 2.693 3.527 . 0 0 "[ . 1 . 2 ]" 1
19 1 4 CYS H 1 13 CYS H 2.890 . 3.980 3.631 3.257 4.000 0.020 8 0 "[ . 1 . 2 ]" 1
20 1 4 CYS H 1 13 CYS QB 4.090 . 6.380 4.643 4.019 4.960 . 0 0 "[ . 1 . 2 ]" 1
21 1 4 CYS HA 1 5 CYS H 2.210 . 2.620 2.176 2.137 2.224 . 0 0 "[ . 1 . 2 ]" 1
22 1 4 CYS QB 1 5 CYS H 2.805 . 3.810 3.156 2.987 3.327 . 0 0 "[ . 1 . 2 ]" 1
23 1 4 CYS HB2 1 5 CYS H 2.970 . 4.140 4.024 3.076 4.213 0.073 15 0 "[ . 1 . 2 ]" 1
24 1 4 CYS HB2 1 13 CYS QB 3.065 . 4.330 3.923 3.221 4.402 0.072 19 0 "[ . 1 . 2 ]" 1
25 1 4 CYS HB3 1 5 CYS H 2.970 . 4.140 3.401 3.079 4.168 0.028 2 0 "[ . 1 . 2 ]" 1
26 1 4 CYS HB3 1 13 CYS QB 0.000 . 5.000 4.283 2.546 4.799 . 0 0 "[ . 1 . 2 ]" 1
27 1 5 CYS H 1 6 GLY H 3.030 . 4.260 4.359 4.311 4.430 0.170 18 0 "[ . 1 . 2 ]" 1
28 1 5 CYS HA 1 6 GLY H 2.100 . 2.400 2.130 2.105 2.176 . 0 0 "[ . 1 . 2 ]" 1
29 1 5 CYS HA 1 6 GLY QA 3.730 . 5.660 3.886 3.865 3.901 . 0 0 "[ . 1 . 2 ]" 1
30 1 5 CYS HA 1 10 CYS HA 0.000 . 2.700 1.742 1.647 1.845 . 0 0 "[ . 1 . 2 ]" 1
31 1 5 CYS QB 1 6 GLY H 2.910 . 4.020 3.274 3.127 3.491 . 0 0 "[ . 1 . 2 ]" 1
32 1 5 CYS QB 1 9 LEU H 4.090 . 6.380 3.953 3.431 4.757 . 0 0 "[ . 1 . 2 ]" 1
33 1 6 GLY H 1 7 TYR H 0.000 . 5.000 3.267 2.557 3.648 . 0 0 "[ . 1 . 2 ]" 1
34 1 6 GLY H 1 9 LEU H 0.000 . 5.000 2.976 2.839 3.713 . 0 0 "[ . 1 . 2 ]" 1
35 1 6 GLY H 1 10 CYS HA 2.470 . 3.140 3.189 3.140 3.256 0.116 12 0 "[ . 1 . 2 ]" 1
36 1 6 GLY HA2 1 7 TYR H 0.000 . 3.500 2.187 2.093 2.609 . 0 0 "[ . 1 . 2 ]" 1
37 1 6 GLY HA3 1 7 TYR H 0.000 . 3.500 3.373 3.238 3.545 0.045 17 0 "[ . 1 . 2 ]" 1
38 1 7 TYR H 1 8 LYS H 0.000 . 3.500 3.585 3.520 3.674 0.174 2 0 "[ . 1 . 2 ]" 1
39 1 7 TYR HA 1 8 LYS H 2.650 . 3.500 2.512 2.141 2.609 . 0 0 "[ . 1 . 2 ]" 1
40 1 7 TYR HA 1 9 LEU H 3.340 . 4.880 4.251 3.780 4.402 . 0 0 "[ . 1 . 2 ]" 1
41 1 7 TYR QB 1 8 LYS H 2.895 . 3.990 3.941 3.636 3.993 0.003 5 0 "[ . 1 . 2 ]" 1
42 1 7 TYR QB 1 9 LEU H 3.485 . 5.170 4.599 4.215 4.914 . 0 0 "[ . 1 . 2 ]" 1
43 1 8 LYS H 1 9 LEU H 0.000 . 3.500 2.589 2.483 2.742 . 0 0 "[ . 1 . 2 ]" 1
44 1 8 LYS HA 1 9 LEU H 2.455 . 3.110 2.881 2.777 3.064 . 0 0 "[ . 1 . 2 ]" 1
45 1 9 LEU HA 1 10 CYS H 2.100 . 2.400 2.158 2.125 2.228 . 0 0 "[ . 1 . 2 ]" 1
46 1 9 LEU QB 1 10 CYS H 3.250 . 4.700 3.738 3.576 3.838 . 0 0 "[ . 1 . 2 ]" 1
47 1 9 LEU QD 1 10 CYS H 4.640 . 7.480 2.529 2.298 2.785 . 0 0 "[ . 1 . 2 ]" 1
48 1 9 LEU HG 1 10 CYS H 2.565 . 3.330 3.061 2.606 3.336 0.006 14 0 "[ . 1 . 2 ]" 1
49 1 10 CYS HB2 1 11 HIS H 0.000 . 5.000 3.997 3.882 4.062 . 0 0 "[ . 1 . 2 ]" 1
50 1 10 CYS HB3 1 11 HIS H 2.750 . 3.700 3.093 2.909 3.198 . 0 0 "[ . 1 . 2 ]" 1
51 1 12 HYP HA 1 13 CYS H 2.650 . 3.500 2.129 2.088 2.172 . 0 0 "[ . 1 . 2 ]" 1
52 1 12 HYP HG 1 13 CYS H 3.655 . 5.510 5.589 5.509 5.643 0.133 15 0 "[ . 1 . 2 ]" 1
53 1 13 CYS HA 1 14 ALA H 0.000 . 3.500 3.076 2.137 3.568 0.068 8 0 "[ . 1 . 2 ]" 1
54 1 13 CYS QB 1 14 ALA H 2.755 . 3.710 2.721 2.091 3.389 . 0 0 "[ . 1 . 2 ]" 1
55 1 13 CYS QB 1 14 ALA HA 3.810 . 5.820 4.401 3.917 4.626 . 0 0 "[ . 1 . 2 ]" 1
56 1 14 ALA HA 1 15 GLY H 2.255 . 2.710 2.556 2.026 2.867 0.157 8 0 "[ . 1 . 2 ]" 1
stop_
save_