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 |
|
|
636735 |
6ctg   |
30443 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ctg
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 42
_Distance_constraint_stats_list.Viol_count 112
_Distance_constraint_stats_list.Viol_total 138.051
_Distance_constraint_stats_list.Viol_max 0.417
_Distance_constraint_stats_list.Viol_rms 0.0658
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0329
_Distance_constraint_stats_list.Viol_average_violations_only 0.1233
_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 SER 0.169 0.157 10 0 "[ . 1]"
1 2 ARG 1.189 0.157 10 0 "[ . 1]"
1 3 SER 0.756 0.121 4 0 "[ . 1]"
1 4 GLU 0.528 0.100 9 0 "[ . 1]"
1 5 LEU 2.986 0.190 6 0 "[ . 1]"
1 6 ILE 6.074 0.417 4 0 "[ . 1]"
1 7 VAL 2.802 0.181 1 0 "[ . 1]"
1 8 HIS 2.886 0.205 3 0 "[ . 1]"
1 9 GLN 3.333 0.205 3 0 "[ . 1]"
1 10 ARG 0.971 0.160 7 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 1 SER HA 1 1 SER QB 2.800 . 2.800 2.237 2.164 2.414 . 0 0 "[ . 1]" 1
2 1 1 SER HA 1 2 ARG H 3.400 . 3.400 2.744 2.391 3.557 0.157 10 0 "[ . 1]" 1
3 1 1 SER QB 1 2 ARG H 5.000 . 5.000 2.993 1.788 3.977 0.012 10 0 "[ . 1]" 1
4 1 2 ARG H 1 2 ARG QG 5.000 . 5.000 2.356 1.692 4.006 0.108 8 0 "[ . 1]" 1
5 1 2 ARG H 1 3 SER H 5.000 . 5.000 2.574 2.390 2.754 . 0 0 "[ . 1]" 1
6 1 2 ARG HA 1 3 SER H 3.400 . 3.400 3.476 3.439 3.521 0.121 4 0 "[ . 1]" 1
7 1 2 ARG QB 1 2 ARG QD 3.400 . 3.400 2.275 2.005 2.507 . 0 0 "[ . 1]" 1
8 1 2 ARG QB 1 2 ARG HE 5.000 . 5.000 2.752 2.074 3.919 . 0 0 "[ . 1]" 1
9 1 3 SER H 1 4 GLU H 5.000 . 5.000 2.800 2.414 3.026 . 0 0 "[ . 1]" 1
10 1 3 SER HA 1 3 SER QB 2.800 . 2.800 2.193 2.150 2.284 . 0 0 "[ . 1]" 1
11 1 3 SER QB 1 4 GLU H 5.000 . 5.000 2.867 2.515 3.261 . 0 0 "[ . 1]" 1
12 1 4 GLU H 1 4 GLU HA 2.800 . 2.800 2.841 2.721 2.900 0.100 9 0 "[ . 1]" 1
13 1 4 GLU H 1 4 GLU QG 3.400 . 3.400 2.455 1.864 3.141 . 0 0 "[ . 1]" 1
14 1 4 GLU HA 1 4 GLU QB 2.800 . 2.800 2.308 2.145 2.443 . 0 0 "[ . 1]" 1
15 1 5 LEU H 1 5 LEU QD 5.000 . 5.000 2.011 1.621 2.588 0.179 10 0 "[ . 1]" 1
16 1 5 LEU H 1 5 LEU HG 5.000 . 5.000 1.825 1.610 2.499 0.190 6 0 "[ . 1]" 1
17 1 5 LEU H 1 6 ILE H 5.000 . 5.000 2.803 2.597 2.936 . 0 0 "[ . 1]" 1
18 1 5 LEU HA 1 6 ILE H 3.400 . 3.400 3.568 3.541 3.588 0.188 7 0 "[ . 1]" 1
19 1 5 LEU QB 1 6 ILE H 5.000 . 5.000 2.549 2.432 2.906 . 0 0 "[ . 1]" 1
20 1 6 ILE H 1 6 ILE HB 3.400 . 3.400 3.233 2.373 3.622 0.222 7 0 "[ . 1]" 1
21 1 6 ILE H 1 6 ILE QG 5.000 . 5.000 2.234 1.607 3.968 0.193 6 0 "[ . 1]" 1
22 1 6 ILE HA 1 7 VAL H 3.400 . 3.400 3.559 3.530 3.581 0.181 1 0 "[ . 1]" 1
23 1 6 ILE HB 1 6 ILE MD 2.800 . 2.800 2.618 2.277 3.217 0.417 4 0 "[ . 1]" 1
24 1 7 VAL H 1 8 HIS H 5.000 . 5.000 2.676 2.550 2.860 . 0 0 "[ . 1]" 1
25 1 7 VAL HA 1 8 HIS H 3.400 . 3.400 3.522 3.494 3.555 0.155 3 0 "[ . 1]" 1
26 1 8 HIS H 1 9 GLN H 5.000 . 5.000 2.763 2.536 3.037 . 0 0 "[ . 1]" 1
27 1 8 HIS HA 1 8 HIS QB 2.800 . 2.800 2.315 2.153 2.481 . 0 0 "[ . 1]" 1
28 1 8 HIS HA 1 9 GLN H 3.400 . 3.400 3.567 3.503 3.605 0.205 3 0 "[ . 1]" 1
29 1 8 HIS QB 1 9 GLN H 5.000 . 5.000 2.708 2.261 3.454 . 0 0 "[ . 1]" 1
30 1 9 GLN H 1 9 GLN HA 2.800 . 2.800 2.853 2.817 2.888 0.088 3 0 "[ . 1]" 1
31 1 9 GLN H 1 9 GLN QB 3.400 . 3.400 2.620 2.282 2.958 . 0 0 "[ . 1]" 1
32 1 9 GLN H 1 9 GLN QG 5.000 . 5.000 2.063 1.667 2.539 0.133 8 0 "[ . 1]" 1
33 1 9 GLN HA 1 9 GLN QB 2.800 . 2.800 2.290 2.155 2.436 . 0 0 "[ . 1]" 1
34 1 9 GLN HA 1 9 GLN QG 3.400 . 3.400 2.661 2.268 3.247 . 0 0 "[ . 1]" 1
35 1 9 GLN HA 1 10 ARG H 3.400 . 3.400 3.481 3.449 3.515 0.115 9 0 "[ . 1]" 1
36 1 9 GLN QG 1 10 ARG H 5.000 . 5.000 3.446 2.113 4.310 . 0 0 "[ . 1]" 1
37 1 10 ARG H 1 10 ARG QD 5.000 . 5.000 3.726 1.832 4.677 . 0 0 "[ . 1]" 1
38 1 10 ARG H 1 10 ARG QG 5.000 . 5.000 3.358 2.194 4.066 . 0 0 "[ . 1]" 1
39 1 10 ARG HA 1 10 ARG QD 5.000 . 5.000 2.546 1.960 3.397 . 0 0 "[ . 1]" 1
40 1 10 ARG QB 1 10 ARG QD 3.400 . 3.400 2.463 2.103 2.944 . 0 0 "[ . 1]" 1
41 1 10 ARG QB 1 10 ARG HE 5.000 . 5.000 2.996 1.640 4.353 0.160 7 0 "[ . 1]" 1
42 1 10 ARG HE 1 10 ARG QG 3.400 . 3.400 2.641 2.277 3.269 . 0 0 "[ . 1]" 1
stop_
save_
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