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 |
|
|
534988 |
2lcm   |
17617 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lcm
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 26
_Distance_constraint_stats_list.Viol_count 321
_Distance_constraint_stats_list.Viol_total 1480.480
_Distance_constraint_stats_list.Viol_max 0.453
_Distance_constraint_stats_list.Viol_rms 0.1460
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1424
_Distance_constraint_stats_list.Viol_average_violations_only 0.2306
_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 2 ASP 5.170 0.371 12 0 "[ . 1 . 2]"
1 4 ASN 6.489 0.422 8 0 "[ . 1 . 2]"
1 6 ILE 8.526 0.371 12 0 "[ . 1 . 2]"
1 8 SER 12.227 0.422 8 0 "[ . 1 . 2]"
1 10 ARG 11.500 0.453 14 0 "[ . 1 . 2]"
1 11 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LEU 12.543 0.353 5 0 "[ . 1 . 2]"
1 14 VAL 14.348 0.453 14 0 "[ . 1 . 2]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ARG 16.279 0.364 7 0 "[ . 1 . 2]"
1 17 PRO 7.978 0.398 11 0 "[ . 1 . 2]"
1 18 LEU 6.203 0.352 8 0 "[ . 1 . 2]"
1 19 LYS 7.823 0.426 1 0 "[ . 1 . 2]"
1 20 THR 9.474 0.364 7 0 "[ . 1 . 2]"
1 21 ILE 7.978 0.398 11 0 "[ . 1 . 2]"
1 22 LYS 6.843 0.410 20 0 "[ . 1 . 2]"
1 23 ARG 7.823 0.426 1 0 "[ . 1 . 2]"
1 26 LYS 6.843 0.410 20 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 ASP O 1 6 ILE H . . 2.000 2.148 1.813 2.371 0.371 12 0 "[ . 1 . 2]" 1
2 1 2 ASP O 1 6 ILE N . . 3.000 3.035 2.779 3.243 0.243 17 0 "[ . 1 . 2]" 1
3 1 4 ASN O 1 8 SER H . . 2.000 2.320 2.216 2.422 0.422 8 0 "[ . 1 . 2]" 1
4 1 4 ASN O 1 8 SER N . . 3.000 2.913 2.839 3.084 0.084 4 0 "[ . 1 . 2]" 1
5 1 6 ILE O 1 10 ARG H . . 2.000 2.074 1.813 2.323 0.323 16 0 "[ . 1 . 2]" 1
6 1 6 ILE O 1 10 ARG N . . 3.000 3.000 2.778 3.250 0.250 16 0 "[ . 1 . 2]" 1
7 1 8 SER O 1 12 LEU H . . 2.000 2.161 1.797 2.353 0.353 5 0 "[ . 1 . 2]" 1
8 1 8 SER O 1 12 LEU N . . 3.000 3.042 2.747 3.221 0.221 4 0 "[ . 1 . 2]" 1
9 1 10 ARG O 1 14 VAL H . . 2.000 2.402 2.376 2.453 0.453 14 0 "[ . 1 . 2]" 1
10 1 10 ARG O 1 14 VAL N . . 3.000 2.962 2.860 3.037 0.037 10 0 "[ . 1 . 2]" 1
11 1 11 VAL O 1 15 LEU H . . 2.000 1.819 1.762 1.903 . 0 0 "[ . 1 . 2]" 1
12 1 11 VAL O 1 15 LEU N . . 3.000 2.789 2.731 2.852 . 0 0 "[ . 1 . 2]" 1
13 1 12 LEU O 1 16 ARG H . . 2.000 2.206 1.961 2.345 0.345 9 0 "[ . 1 . 2]" 1
14 1 12 LEU O 1 16 ARG N . . 3.000 3.114 2.868 3.261 0.261 16 0 "[ . 1 . 2]" 1
15 1 14 VAL O 1 18 LEU H . . 2.000 2.205 2.017 2.352 0.352 8 0 "[ . 1 . 2]" 1
16 1 14 VAL O 1 18 LEU N . . 3.000 3.099 2.928 3.280 0.280 8 0 "[ . 1 . 2]" 1
17 1 16 ARG O 1 20 THR H . . 2.000 2.313 2.115 2.364 0.364 7 0 "[ . 1 . 2]" 1
18 1 16 ARG O 1 20 THR N . . 3.000 3.160 3.016 3.303 0.303 14 0 "[ . 1 . 2]" 1
19 1 17 PRO O 1 21 ILE H . . 2.000 2.251 1.847 2.398 0.398 11 0 "[ . 1 . 2]" 1
20 1 17 PRO O 1 21 ILE N . . 3.000 3.112 2.792 3.295 0.295 18 0 "[ . 1 . 2]" 1
21 1 18 LEU O 1 22 LYS H . . 2.000 1.755 1.681 1.889 . 0 0 "[ . 1 . 2]" 1
22 1 18 LEU O 1 22 LYS N . . 3.000 2.678 2.631 2.738 . 0 0 "[ . 1 . 2]" 1
23 1 19 LYS O 1 23 ARG H . . 2.000 2.322 2.070 2.426 0.426 1 0 "[ . 1 . 2]" 1
24 1 19 LYS O 1 23 ARG N . . 3.000 3.049 2.867 3.202 0.202 3 0 "[ . 1 . 2]" 1
25 1 22 LYS O 1 26 LYS H . . 2.000 2.335 2.231 2.410 0.410 20 0 "[ . 1 . 2]" 1
26 1 22 LYS O 1 26 LYS N . . 3.000 2.955 2.834 3.091 0.091 10 0 "[ . 1 . 2]" 1
stop_
save_
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