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 |
|
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594005 |
2msf   |
25122 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2msf
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 27
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 81.318
_Distance_constraint_stats_list.Viol_max 0.344
_Distance_constraint_stats_list.Viol_rms 0.0494
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0134
_Distance_constraint_stats_list.Viol_average_violations_only 0.1004
_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 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 2 PRO 0.279 0.063 15 0 "[ . 1 .]"
1 3 LYS 0.279 0.063 15 0 "[ . 1 .]"
1 4 CYS 0.069 0.053 10 0 "[ . 1 .]"
1 6 LEU 1.073 0.154 10 0 "[ . 1 .]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 8 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 9 TYR 0.158 0.053 10 0 "[ . 1 .]"
1 10 ARG 3.622 0.344 3 0 "[ . 1 .]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 16 CYS 0.118 0.055 3 0 "[ . 1 .]"
1 18 SER 0.000 0.000 . 0 "[ . 1 .]"
1 20 LYS 0.118 0.055 3 0 "[ . 1 .]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 22 VAL 0.005 0.005 6 0 "[ . 1 .]"
1 23 ASN 0.126 0.118 11 0 "[ . 1 .]"
1 25 ALA 3.622 0.344 3 0 "[ . 1 .]"
1 26 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 27 ASP 0.135 0.075 11 0 "[ . 1 .]"
1 29 SER 0.000 0.000 . 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 LYS HA 1 1 LYS QB 2.300 . 2.800 2.370 2.206 2.524 . 0 0 "[ . 1 .]" 1
2 1 2 PRO HA 1 3 LYS QB 3.000 2.400 4.000 3.982 3.722 4.063 0.063 15 0 "[ . 1 .]" 1
3 1 3 LYS HA 1 3 LYS QB 2.300 . 2.800 2.443 2.332 2.527 . 0 0 "[ . 1 .]" 1
4 1 4 CYS HA 1 9 TYR QB 2.000 . 2.400 2.259 2.082 2.453 0.053 10 0 "[ . 1 .]" 1
5 1 4 CYS HA 1 10 ARG QB 2.600 2.100 5.000 4.618 3.507 4.958 . 0 0 "[ . 1 .]" 1
6 1 6 LEU HA 1 6 LEU QB 2.300 . 2.800 2.399 2.371 2.432 . 0 0 "[ . 1 .]" 1
7 1 6 LEU HA 1 6 LEU HG 2.400 . 2.900 2.957 2.810 3.054 0.154 10 0 "[ . 1 .]" 1
8 1 6 LEU QB 1 6 LEU HG 2.200 . 2.600 2.386 2.341 2.460 . 0 0 "[ . 1 .]" 1
9 1 6 LEU QB 1 9 TYR QB 2.800 2.200 3.400 2.282 2.154 2.507 0.046 3 0 "[ . 1 .]" 1
10 1 7 CYS HA 1 7 CYS QB 2.200 . 2.600 2.386 2.353 2.442 . 0 0 "[ . 1 .]" 1
11 1 8 ARG HA 1 8 ARG QB 2.300 . 2.800 2.423 2.303 2.488 . 0 0 "[ . 1 .]" 1
12 1 10 ARG HA 1 10 ARG QB 1.900 . 2.300 2.033 1.951 2.186 . 0 0 "[ . 1 .]" 1
13 1 10 ARG QB 1 25 ALA HA 2.500 . 3.000 3.241 3.140 3.344 0.344 3 0 "[ . 1 .]" 1
14 1 11 CYS HA 1 11 CYS QB 2.200 . 2.600 2.322 2.265 2.404 . 0 0 "[ . 1 .]" 1
15 1 16 CYS HA 1 16 CYS QB 2.300 . 2.800 2.428 2.383 2.490 . 0 0 "[ . 1 .]" 1
16 1 16 CYS QB 1 20 LYS HA 2.600 2.100 3.100 2.898 2.251 3.155 0.055 3 0 "[ . 1 .]" 1
17 1 18 SER HA 1 18 SER QB 1.800 . 2.800 2.402 2.318 2.450 . 0 0 "[ . 1 .]" 1
18 1 20 LYS HA 1 20 LYS QB 2.200 . 2.600 2.456 2.230 2.562 . 0 0 "[ . 1 .]" 1
19 1 20 LYS HA 1 21 CYS QB 2.600 2.100 4.100 3.676 3.607 3.777 . 0 0 "[ . 1 .]" 1
20 1 21 CYS HA 1 21 CYS QB 2.100 . 2.500 2.451 2.387 2.493 . 0 0 "[ . 1 .]" 1
21 1 22 VAL HA 1 22 VAL HB 2.400 . 2.900 2.486 2.280 2.569 . 0 0 "[ . 1 .]" 1
22 1 22 VAL HB 1 27 ASP QB 2.400 . 2.900 1.956 1.895 2.047 0.005 6 0 "[ . 1 .]" 1
23 1 23 ASN HA 1 23 ASN QB 2.100 . 2.500 2.466 2.380 2.618 0.118 11 0 "[ . 1 .]" 1
24 1 26 CYS HA 1 26 CYS QB 2.300 . 2.800 2.494 2.390 2.544 . 0 0 "[ . 1 .]" 1
25 1 26 CYS HA 1 27 ASP QB 2.600 2.100 4.200 3.906 3.821 3.988 . 0 0 "[ . 1 .]" 1
26 1 27 ASP HA 1 27 ASP QB 2.100 . 2.500 2.463 2.236 2.575 0.075 11 0 "[ . 1 .]" 1
27 1 29 SER HA 1 29 SER QB 1.600 . 2.600 2.417 2.353 2.560 . 0 0 "[ . 1 .]" 1
stop_
save_
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