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 |
|
|
589287 |
2n0n   |
26537 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0n
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 46
_Distance_constraint_stats_list.Viol_count 35
_Distance_constraint_stats_list.Viol_total 33.967
_Distance_constraint_stats_list.Viol_max 0.538
_Distance_constraint_stats_list.Viol_rms 0.0225
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0485
_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 GLU 1.194 0.538 6 1 "[ .+ 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LYS 0.151 0.151 16 0 "[ . 1 . 2]"
1 6 PHE 1.007 0.538 6 1 "[ .+ 1 . 2]"
1 7 THR 0.117 0.019 12 0 "[ . 1 . 2]"
1 8 SER 0.037 0.015 10 0 "[ . 1 . 2]"
1 9 GLU 0.434 0.053 9 0 "[ . 1 . 2]"
1 10 PHE 0.457 0.053 9 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 3 GLU HA 1 4 GLY H 0.000 . 3.500 3.480 3.424 3.499 . 0 0 "[ . 1 . 2]" 1
2 1 3 GLU HA 1 5 LYS H 0.000 . 6.000 3.945 3.488 4.603 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLU HA 1 6 PHE H 0.000 . 6.000 3.818 3.256 4.555 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLU HA 1 7 THR H 0.000 . 6.000 5.680 4.589 6.019 0.019 12 0 "[ . 1 . 2]" 1
5 1 3 GLU H 1 4 GLY H 0.000 . 3.500 2.626 2.471 2.833 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLU HB2 1 4 GLY H 0.000 . 5.000 3.337 2.822 4.129 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLU HB3 1 4 GLY H 0.000 . 5.000 3.709 2.856 4.177 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLU HB2 1 5 LYS H 0.000 . 6.000 5.264 4.880 6.151 0.151 16 0 "[ . 1 . 2]" 1
9 1 3 GLU HA 1 6 PHE HB3 0.000 . 6.000 5.141 3.625 6.538 0.538 6 1 "[ .+ 1 . 2]" 1
10 1 4 GLY HA2 1 5 LYS H 0.000 . 5.000 3.468 3.271 3.558 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLY HA2 1 6 PHE H 0.000 . 6.000 4.247 3.864 5.024 . 0 0 "[ . 1 . 2]" 1
12 1 4 GLY HA2 1 7 THR H 0.000 . 6.000 3.724 3.387 4.119 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLY H 1 5 LYS H 0.000 . 3.500 2.625 2.372 2.922 . 0 0 "[ . 1 . 2]" 1
14 1 4 GLY HA2 1 7 THR HB 0.000 . 6.000 4.516 3.771 5.128 . 0 0 "[ . 1 . 2]" 1
15 1 5 LYS HA 1 6 PHE H 0.000 . 5.000 3.530 3.475 3.570 . 0 0 "[ . 1 . 2]" 1
16 1 5 LYS HA 1 7 THR H 0.000 . 5.000 4.415 3.925 4.910 . 0 0 "[ . 1 . 2]" 1
17 1 5 LYS HA 1 8 SER H 0.000 . 5.000 3.130 2.815 3.456 . 0 0 "[ . 1 . 2]" 1
18 1 5 LYS HA 1 9 GLU H 0.000 . 6.000 4.045 3.582 4.353 . 0 0 "[ . 1 . 2]" 1
19 1 5 LYS H 1 6 PHE H 0.000 . 3.500 2.737 2.592 3.090 . 0 0 "[ . 1 . 2]" 1
20 1 5 LYS QB 1 6 PHE H 0.000 . 4.500 2.796 1.993 3.511 . 0 0 "[ . 1 . 2]" 1
21 1 5 LYS QB 1 7 THR H 0.000 . 7.000 5.043 4.338 5.771 . 0 0 "[ . 1 . 2]" 1
22 1 5 LYS HA 1 8 SER QB 0.000 . 6.000 2.076 1.848 2.419 . 0 0 "[ . 1 . 2]" 1
23 1 6 PHE H 1 7 THR H 0.000 . 3.500 2.992 2.788 3.178 . 0 0 "[ . 1 . 2]" 1
24 1 6 PHE HB2 1 7 THR H 0.000 . 3.500 3.203 2.471 3.515 0.015 16 0 "[ . 1 . 2]" 1
25 1 6 PHE HB3 1 7 THR H 0.000 . 3.500 2.635 1.977 3.510 0.010 7 0 "[ . 1 . 2]" 1
26 1 6 PHE HB3 1 8 SER H 0.000 . 6.000 4.771 4.205 5.476 . 0 0 "[ . 1 . 2]" 1
27 1 6 PHE HB2 1 8 SER H 0.000 . 6.000 5.102 4.573 5.441 . 0 0 "[ . 1 . 2]" 1
28 1 6 PHE H 1 8 SER H 0.000 . 6.000 3.944 3.758 4.224 . 0 0 "[ . 1 . 2]" 1
29 1 7 THR HA 1 8 SER H 0.000 . 5.000 3.461 3.386 3.513 . 0 0 "[ . 1 . 2]" 1
30 1 7 THR HA 1 9 GLU H 0.000 . 6.000 4.151 3.706 4.744 . 0 0 "[ . 1 . 2]" 1
31 1 7 THR HA 1 10 PHE H 0.000 . 5.000 3.163 2.936 3.429 . 0 0 "[ . 1 . 2]" 1
32 1 7 THR H 1 8 SER H 0.000 . 3.500 2.392 2.287 2.559 . 0 0 "[ . 1 . 2]" 1
33 1 7 THR H 1 9 GLU H 0.000 . 6.000 4.344 3.887 4.895 . 0 0 "[ . 1 . 2]" 1
34 1 7 THR HB 1 8 SER H 0.000 . 5.000 3.360 2.839 4.058 . 0 0 "[ . 1 . 2]" 1
35 1 7 THR HB 1 9 GLU H 0.000 . 6.000 5.438 4.836 6.015 0.015 3 0 "[ . 1 . 2]" 1
36 1 8 SER HA 1 9 GLU H 0.000 . 5.000 3.532 3.462 3.572 . 0 0 "[ . 1 . 2]" 1
37 1 8 SER HA 1 10 PHE H 0.000 . 6.000 4.777 4.559 5.167 . 0 0 "[ . 1 . 2]" 1
38 1 8 SER H 1 9 GLU H 0.000 . 3.500 2.748 2.539 2.918 . 0 0 "[ . 1 . 2]" 1
39 1 8 SER HB2 1 9 GLU H 0.000 . 5.000 3.403 2.487 4.014 . 0 0 "[ . 1 . 2]" 1
40 1 8 SER HB3 1 9 GLU H 0.000 . 5.000 3.325 2.156 3.906 . 0 0 "[ . 1 . 2]" 1
41 1 8 SER HB2 1 10 PHE H 0.000 . 6.000 5.463 4.700 6.015 0.015 10 0 "[ . 1 . 2]" 1
42 1 8 SER HB3 1 10 PHE H 0.000 . 6.000 5.416 4.513 5.993 . 0 0 "[ . 1 . 2]" 1
43 1 9 GLU HA 1 10 PHE H 0.000 . 3.500 3.520 3.487 3.553 0.053 9 0 "[ . 1 . 2]" 1
44 1 9 GLU H 1 10 PHE H 0.000 . 3.500 2.315 2.223 2.538 . 0 0 "[ . 1 . 2]" 1
45 1 9 GLU HB2 1 10 PHE H 0.000 . 5.000 3.471 2.367 4.014 . 0 0 "[ . 1 . 2]" 1
46 1 9 GLU HB3 1 10 PHE H 0.000 . 5.000 3.855 3.360 4.051 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 10.051
_Distance_constraint_stats_list.Viol_max 0.040
_Distance_constraint_stats_list.Viol_rms 0.0078
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0031
_Distance_constraint_stats_list.Viol_average_violations_only 0.0140
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 2 ABA 0.047 0.013 6 0 "[ . 1 . 2]"
1 4 GLY 0.032 0.013 5 0 "[ . 1 . 2]"
1 5 LYS 0.129 0.033 7 0 "[ . 1 . 2]"
1 6 PHE 0.342 0.040 8 0 "[ . 1 . 2]"
1 8 SER 0.032 0.013 5 0 "[ . 1 . 2]"
1 9 GLU 0.082 0.033 7 0 "[ . 1 . 2]"
1 10 PHE 0.342 0.040 8 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 2 ABA O 1 5 LYS H 1.880 . 2.500 2.320 1.685 2.513 0.013 6 0 "[ . 1 . 2]" 2
2 1 2 ABA O 1 5 LYS N 2.880 2.580 3.500 3.149 2.633 3.419 . 0 0 "[ . 1 . 2]" 2
3 1 4 GLY O 1 8 SER H 1.880 . 2.300 2.113 1.856 2.313 0.013 5 0 "[ . 1 . 2]" 2
4 1 4 GLY O 1 8 SER N 2.880 2.580 3.300 2.918 2.575 3.191 0.005 7 0 "[ . 1 . 2]" 2
5 1 6 PHE O 1 10 PHE H 1.880 . 2.300 2.317 2.300 2.340 0.040 8 0 "[ . 1 . 2]" 2
6 1 6 PHE O 1 10 PHE N 2.880 2.580 3.300 3.200 3.138 3.261 . 0 0 "[ . 1 . 2]" 2
7 1 5 LYS O 1 9 GLU H 1.880 . 2.300 2.143 1.845 2.333 0.033 7 0 "[ . 1 . 2]" 2
8 1 5 LYS O 1 9 GLU N 2.880 2.580 3.300 3.056 2.809 3.240 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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