Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
551968 | 2lng RC | 18164 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lng
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 41
_Distance_constraint_stats_list.Viol_count 320
_Distance_constraint_stats_list.Viol_total 2152.521
_Distance_constraint_stats_list.Viol_max 0.499
_Distance_constraint_stats_list.Viol_rms 0.0881
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0328
_Distance_constraint_stats_list.Viol_average_violations_only 0.1682
_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 GLU 0.114 0.074 8 0 "[ . 1 . 2 . 3 . 4]"
1 2 LEU 2.180 0.161 29 0 "[ . 1 . 2 . 3 . 4]"
1 3 TYR 1.609 0.147 20 0 "[ . 1 . 2 . 3 . 4]"
1 4 GLU 5.119 0.336 22 0 "[ . 1 . 2 . 3 . 4]"
1 5 ASN 0.560 0.111 36 0 "[ . 1 . 2 . 3 . 4]"
1 6 LYS 5.974 0.336 22 0 "[ . 1 . 2 . 3 . 4]"
1 7 PRO 12.661 0.396 20 0 "[ . 1 . 2 . 3 . 4]"
1 8 ARG 25.457 0.499 4 0 "[ . 1 . 2 . 3 . 4]"
1 9 ARG 23.877 0.396 20 0 "[ . 1 . 2 . 3 . 4]"
1 10 PRO 22.584 0.499 4 0 "[ . 1 . 2 . 3 . 4]"
1 11 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 12 ILE 1.261 0.236 25 0 "[ . 1 . 2 . 3 . 4]"
1 13 LEU 6.175 0.274 34 0 "[ . 1 . 2 . 3 . 4]"
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 GLU QB 1 4 GLU QB 4.000 . 5.000 4.268 2.664 5.074 0.074 8 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 2 LEU H 1 2 LEU QB 3.000 . 3.500 2.424 2.233 2.971 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 2 LEU H 1 2 LEU HG 4.000 . 5.000 2.959 1.765 4.417 0.035 18 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 2 LEU H 1 4 GLU QB 3.000 . 3.500 3.540 3.361 3.661 0.161 29 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 2 LEU H 1 4 GLU QG 4.000 . 4.000 3.669 2.331 4.078 0.078 25 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 2 LEU HA 1 2 LEU QD 4.000 . 5.000 2.186 2.017 3.030 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 2 LEU HA 1 2 LEU HG 4.000 . 5.000 3.022 2.344 3.722 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 3 TYR HA 1 3 TYR QD 4.000 . 4.000 2.725 2.330 3.718 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 3 TYR QD 1 6 LYS H 4.000 . 5.000 4.567 3.254 4.951 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 3 TYR QE 1 6 LYS H 4.000 . 5.000 4.927 4.274 5.147 0.147 20 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 4 GLU H 1 4 GLU HA 3.000 . 3.500 2.908 2.895 2.942 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 4 GLU H 1 4 GLU QG 4.000 . 5.000 2.342 1.782 3.399 0.018 29 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 4 GLU H 1 6 LYS H 4.000 . 5.000 4.764 4.288 5.050 0.050 38 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 4 GLU HA 1 7 PRO QG 4.000 . 6.000 3.890 2.979 5.598 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 4 GLU QB 1 6 LYS H 4.000 . 5.000 4.456 4.203 4.779 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 4 GLU QG 1 6 LYS H 4.000 . 5.000 4.944 4.481 5.336 0.336 22 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 5 ASN H 1 5 ASN HA 3.000 . 3.500 2.947 2.907 2.958 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 5 ASN H 1 5 ASN QB 3.000 . 3.500 2.487 2.321 2.796 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 5 ASN QB 1 7 PRO QD 4.000 . 5.000 4.270 3.965 4.705 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 5 ASN QB 1 8 ARG H 4.000 . 5.000 4.778 4.107 5.111 0.111 36 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 6 LYS H 1 6 LYS HA 3.000 . 3.500 2.914 2.894 2.948 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 6 LYS H 1 6 LYS QD 4.000 . 5.000 4.311 2.801 4.830 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 6 LYS H 1 6 LYS QG 4.000 . 5.000 3.655 1.916 4.095 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 6 LYS H 1 8 ARG H 4.000 . 5.000 3.823 3.573 4.042 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 6 LYS H 1 9 ARG H 4.000 . 5.000 5.009 4.766 5.109 0.109 8 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 7 PRO HA 1 9 ARG H 3.000 . 3.500 3.817 3.732 3.896 0.396 20 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 8 ARG H 1 8 ARG QD 4.000 . 5.000 4.125 3.622 4.803 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 8 ARG H 1 8 ARG QG 4.000 . 6.000 2.957 2.256 4.106 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 8 ARG H 1 9 ARG H 4.000 . 5.000 1.919 1.726 2.016 0.074 3 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 8 ARG H 1 10 PRO HA 4.000 . 5.000 5.380 5.291 5.499 0.499 4 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 8 ARG QB 1 9 ARG HA 4.000 . 4.000 4.235 4.183 4.346 0.346 39 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 9 ARG H 1 9 ARG QG 4.000 . 5.000 3.142 1.947 4.206 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 9 ARG HA 1 10 PRO QD 3.000 . 3.500 2.206 2.162 2.313 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 10 PRO QB 1 10 PRO QD 3.000 . 3.500 2.785 2.704 2.921 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 10 PRO QB 1 12 ILE HA 4.000 . 5.000 4.959 4.590 5.236 0.236 25 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 10 PRO QD 1 13 LEU QB 4.000 . 4.000 4.154 4.025 4.274 0.274 34 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 11 TYR HA 1 11 TYR QD 4.000 . 4.000 2.786 2.449 3.715 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 11 TYR HA 1 12 ILE H 4.000 . 4.500 3.519 2.557 3.566 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 12 ILE H 1 12 ILE HB 4.000 . 5.000 2.839 2.404 3.634 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 12 ILE H 1 12 ILE QG 4.000 . 5.000 2.121 1.798 3.004 0.002 10 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 12 ILE H 1 13 LEU HA 4.000 . 5.000 4.730 4.066 5.027 0.027 8 0 "[ . 1 . 2 . 3 . 4]" 1
stop_
save_