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 |
|
|
600322 |
2n1n   |
25568 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n1n
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 9
_Distance_constraint_stats_list.Viol_count 137
_Distance_constraint_stats_list.Viol_total 802.108
_Distance_constraint_stats_list.Viol_max 0.610
_Distance_constraint_stats_list.Viol_rms 0.2662
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2228
_Distance_constraint_stats_list.Viol_average_violations_only 0.2927
_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 CYS 3.390 0.158 15 0 "[ . 1 . 2]"
1 10 CYS 13.154 0.605 14 20 [*-***********+******]
1 16 CYS 23.561 0.610 13 20 [************+*****-*]
1 17 CYS 3.390 0.158 15 0 "[ . 1 . 2]"
1 22 CYS 13.154 0.605 14 20 [*-***********+******]
1 29 CYS 23.561 0.610 13 20 [************+*****-*]
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 CYS SG 1 17 CYS SG . . 1.980 2.004 1.979 2.088 0.108 15 0 "[ . 1 . 2]" 1
2 1 3 CYS SG 1 17 CYS CB . . 2.900 3.021 3.010 3.058 0.158 15 0 "[ . 1 . 2]" 1
3 1 3 CYS CB 1 17 CYS SG . . 2.900 2.925 2.916 2.946 0.046 15 0 "[ . 1 . 2]" 1
4 1 10 CYS SG 1 22 CYS SG . . 1.980 1.976 1.974 1.977 . 0 0 "[ . 1 . 2]" 1
5 1 10 CYS SG 1 22 CYS CB . . 2.900 2.954 2.942 2.976 0.076 4 0 "[ . 1 . 2]" 1
6 1 10 CYS CB 1 22 CYS SG . . 2.900 3.504 3.502 3.505 0.605 14 20 [*-***********+******] 1
7 1 16 CYS SG 1 29 CYS SG . . 1.980 1.968 1.965 1.971 . 0 0 "[ . 1 . 2]" 1
8 1 16 CYS SG 1 29 CYS CB . . 2.900 3.508 3.505 3.510 0.610 13 20 [*****-******+*******] 1
9 1 16 CYS CB 1 29 CYS SG . . 2.900 3.470 3.456 3.483 0.583 15 20 [**************+***-*] 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 14
_Distance_constraint_stats_list.Viol_count 280
_Distance_constraint_stats_list.Viol_total 1831.973
_Distance_constraint_stats_list.Viol_max 0.482
_Distance_constraint_stats_list.Viol_rms 0.0973
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3271
_Distance_constraint_stats_list.Viol_average_violations_only 0.3271
_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 7 MET 10.925 0.313 15 0 "[ . 1 . 2]"
1 8 TRP 12.195 0.364 11 0 "[ . 1 . 2]"
1 19 ASP 17.232 0.466 2 0 "[ . 1 . 2]"
1 21 VAL 22.769 0.429 19 0 "[ . 1 . 2]"
1 23 SER 28.477 0.482 9 0 "[ . 1 . 2]"
1 27 LYS 13.980 0.482 9 0 "[ . 1 . 2]"
1 28 TRP 14.497 0.388 19 0 "[ . 1 . 2]"
1 29 CYS 23.121 0.364 11 0 "[ . 1 . 2]"
1 30 VAL 22.769 0.429 19 0 "[ . 1 . 2]"
1 32 ALA 17.232 0.466 2 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 7 MET H 1 29 CYS O . . 1.800 2.100 2.081 2.113 0.313 15 0 "[ . 1 . 2]" 2
2 1 7 MET N 1 29 CYS O . . 2.700 2.947 2.926 2.962 0.262 15 0 "[ . 1 . 2]" 2
3 1 21 VAL O 1 30 VAL H . . 1.800 1.944 1.915 1.986 0.186 19 0 "[ . 1 . 2]" 2
4 1 21 VAL O 1 30 VAL N . . 2.700 2.899 2.870 2.944 0.244 19 0 "[ . 1 . 2]" 2
5 1 21 VAL H 1 30 VAL O . . 1.800 2.220 2.214 2.229 0.429 19 0 "[ . 1 . 2]" 2
6 1 21 VAL N 1 30 VAL O . . 2.700 3.075 3.057 3.102 0.402 19 0 "[ . 1 . 2]" 2
7 1 8 TRP O 1 29 CYS H . . 1.800 2.070 2.055 2.094 0.294 11 0 "[ . 1 . 2]" 2
8 1 8 TRP O 1 29 CYS N . . 2.700 3.040 3.025 3.064 0.364 11 0 "[ . 1 . 2]" 2
9 1 23 SER O 1 27 LYS H . . 1.800 2.275 2.268 2.282 0.482 9 0 "[ . 1 . 2]" 2
10 1 23 SER O 1 27 LYS N . . 2.700 2.924 2.915 2.931 0.231 7 0 "[ . 1 . 2]" 2
11 1 23 SER H 1 28 TRP O . . 1.800 2.167 2.153 2.188 0.388 19 0 "[ . 1 . 2]" 2
12 1 23 SER N 1 28 TRP O . . 2.700 3.058 3.043 3.079 0.379 19 0 "[ . 1 . 2]" 2
13 1 19 ASP O 1 32 ALA H . . 1.800 2.202 2.187 2.207 0.407 2 0 "[ . 1 . 2]" 2
14 1 19 ASP O 1 32 ALA N . . 2.700 3.160 3.140 3.166 0.466 2 0 "[ . 1 . 2]" 2
stop_
save_
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