NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
518127 |
2l00   |
17024 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l00
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 25
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 2.625
_Distance_constraint_stats_list.Viol_max 0.192
_Distance_constraint_stats_list.Viol_rms 0.0129
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.1313
_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 12 GLY 0.000 0.000 . 0 "[ . 1]"
1 14 MET 0.000 0.000 . 0 "[ . 1]"
1 15 LEU 0.000 0.000 . 0 "[ . 1]"
1 16 CYS 0.000 0.000 . 0 "[ . 1]"
1 18 THR 0.000 0.000 . 0 "[ . 1]"
1 19 GLY 0.000 0.000 . 0 "[ . 1]"
1 20 CYS 0.000 0.000 . 0 "[ . 1]"
1 21 GLY 0.000 0.000 . 0 "[ . 1]"
1 22 PHE 0.000 0.000 . 0 "[ . 1]"
1 23 TYR 0.000 0.000 . 0 "[ . 1]"
1 24 GLY 0.000 0.000 . 0 "[ . 1]"
1 25 ASN 0.000 0.000 . 0 "[ . 1]"
1 27 ARG 0.000 0.000 . 0 "[ . 1]"
1 28 THR 0.000 0.000 . 0 "[ . 1]"
1 30 GLY 0.000 0.000 . 0 "[ . 1]"
1 31 MET 0.000 0.000 . 0 "[ . 1]"
1 32 CYS 0.000 0.000 . 0 "[ . 1]"
1 33 SER 0.000 0.000 . 0 "[ . 1]"
1 34 VAL 0.000 0.000 . 0 "[ . 1]"
1 35 CYS 0.000 0.000 . 0 "[ . 1]"
1 36 TYR 0.000 0.000 . 0 "[ . 1]"
1 37 LYS 0.000 0.000 . 0 "[ . 1]"
1 38 GLU 0.000 0.000 . 0 "[ . 1]"
1 39 HIS 0.263 0.192 7 0 "[ . 1]"
1 41 GLN 0.000 0.000 . 0 "[ . 1]"
2 48 LYS 0.263 0.192 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 12 GLY H 2 48 LYS CB 17.000 15.000 19.000 16.943 15.734 18.489 . 0 0 "[ . 1]" 1
2 1 15 LEU H 2 48 LYS CB 14.000 11.800 16.500 13.716 12.354 15.472 . 0 0 "[ . 1]" 1
3 1 16 CYS H 2 48 LYS CB 13.000 10.800 15.000 12.343 11.209 13.847 . 0 0 "[ . 1]" 1
4 1 20 CYS H 2 48 LYS CB 14.000 10.800 16.500 14.146 13.236 15.408 . 0 0 "[ . 1]" 1
5 1 21 GLY H 2 48 LYS CB 12.000 8.800 14.000 12.069 11.104 13.322 . 0 0 "[ . 1]" 1
6 1 22 PHE H 2 48 LYS CB 11.000 8.800 13.000 10.440 9.582 11.640 . 0 0 "[ . 1]" 1
7 1 23 TYR H 2 48 LYS CB 8.000 6.000 10.000 8.163 7.350 9.464 . 0 0 "[ . 1]" 1
8 1 24 GLY H 2 48 LYS CB 12.000 9.800 14.000 11.878 10.883 13.221 . 0 0 "[ . 1]" 1
9 1 33 SER H 2 48 LYS CB 14.000 12.000 16.000 14.045 13.373 14.432 . 0 0 "[ . 1]" 1
10 1 14 MET H 2 48 LYS CB 15.000 12.000 17.500 13.692 12.242 15.309 . 0 0 "[ . 1]" 1
11 1 18 THR H 2 48 LYS CB 18.000 16.000 20.000 17.374 16.436 18.712 . 0 0 "[ . 1]" 1
12 1 34 VAL H 2 48 LYS CB 15.000 12.000 17.000 15.127 14.435 15.625 . 0 0 "[ . 1]" 1
13 1 35 CYS H 2 48 LYS CB 16.600 13.600 18.600 16.425 15.669 16.976 . 0 0 "[ . 1]" 1
14 1 19 GLY H 2 48 LYS CB 16.000 13.000 18.000 15.969 15.020 17.378 . 0 0 "[ . 1]" 1
15 1 32 CYS H 2 48 LYS CB 16.000 13.000 18.000 14.839 14.017 15.824 . 0 0 "[ . 1]" 1
16 1 25 ASN H 2 48 LYS CB 16.000 13.000 19.000 15.014 13.961 15.898 . 0 0 "[ . 1]" 1
17 1 31 MET H 2 48 LYS CB 20.000 17.000 21.000 18.050 17.186 19.192 . 0 0 "[ . 1]" 1
18 1 36 TYR H 2 48 LYS CB 19.000 16.000 20.000 18.135 17.401 18.706 . 0 0 "[ . 1]" 1
19 1 27 ARG H 2 48 LYS CB 20.500 17.500 22.500 18.452 17.695 19.476 . 0 0 "[ . 1]" 1
20 1 28 THR H 2 48 LYS CB 20.000 17.000 21.000 18.996 18.269 19.888 . 0 0 "[ . 1]" 1
21 1 30 GLY H 2 48 LYS CB 20.900 17.900 21.900 19.233 18.359 20.448 . 0 0 "[ . 1]" 1
22 1 37 LYS H 2 48 LYS CB 20.000 17.000 21.000 20.291 19.625 20.773 . 0 0 "[ . 1]" 1
23 1 38 GLU H 2 48 LYS CB 21.000 18.000 22.000 21.292 20.590 21.810 . 0 0 "[ . 1]" 1
24 1 39 HIS H 2 48 LYS CB 20.900 17.900 22.900 22.469 21.651 23.092 0.192 7 0 "[ . 1]" 1
25 1 41 GLN H 2 48 LYS CB 24.000 20.000 27.000 26.064 25.347 26.621 . 0 0 "[ . 1]" 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 5
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 23 TYR 0.000 0.000 . 0 "[ . 1]"
1 25 ASN 0.000 0.000 . 0 "[ . 1]"
1 33 SER 0.000 0.000 . 0 "[ . 1]"
2 57 SER 0.000 0.000 . 0 "[ . 1]"
2 58 ASP 0.000 0.000 . 0 "[ . 1]"
2 60 ASN 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 23 TYR QE 2 60 ASN QD 4.000 . 4.800 3.614 2.825 4.556 . 0 0 "[ . 1]" 2
2 1 25 ASN QD 2 57 SER QB 3.500 . 4.000 2.791 1.750 3.436 . 0 0 "[ . 1]" 2
3 1 23 TYR H 2 58 ASP QB 4.000 . 4.800 4.103 3.472 4.636 . 0 0 "[ . 1]" 2
4 1 23 TYR H 2 58 ASP HA 4.000 . 4.800 4.140 3.517 4.645 . 0 0 "[ . 1]" 2
5 1 33 SER H 2 58 ASP QB 4.000 . 4.800 4.487 4.247 4.761 . 0 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 42.914
_Distance_constraint_stats_list.Viol_max 1.105
_Distance_constraint_stats_list.Viol_rms 0.2959
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1073
_Distance_constraint_stats_list.Viol_average_violations_only 0.5364
_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 22 PHE 4.291 1.105 8 4 "[ - *. + *]"
1 25 ASN 0.000 0.000 . 0 "[ . 1]"
1 34 VAL 0.000 0.000 . 0 "[ . 1]"
2 19 SER 0.000 0.000 . 0 "[ . 1]"
2 51 GLU 4.291 1.105 8 4 "[ - *. + *]"
2 54 ARG 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 25 ASN QD 2 19 SER CB 4.500 . 5.400 4.916 4.309 5.362 . 0 0 "[ . 1]" 3
2 1 22 PHE HZ 2 51 GLU OE2 5.000 2.500 5.500 5.865 5.143 6.605 1.105 8 4 "[ - *. + *]" 3
3 1 22 PHE HZ 2 54 ARG NE 5.000 . 5.800 5.064 4.384 5.459 . 0 0 "[ . 1]" 3
4 1 34 VAL MG2 2 54 ARG QH 3.500 . 5.000 2.375 2.215 2.573 . 0 0 "[ . 1]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.854
_Distance_constraint_stats_list.Viol_max 0.044
_Distance_constraint_stats_list.Viol_rms 0.0082
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0171
_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 33 SER 0.085 0.044 8 0 "[ . 1]"
2 58 ASP 0.085 0.044 8 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 33 SER H 2 58 ASP OD1 2.000 . 2.500 2.207 1.999 2.502 0.002 7 0 "[ . 1]" 4
2 1 33 SER HG 2 58 ASP OD2 2.000 . 2.500 2.465 2.372 2.544 0.044 8 0 "[ . 1]" 4
3 1 33 SER OG 2 58 ASP OD2 3.000 . 5.000 3.149 2.979 3.299 . 0 0 "[ . 1]" 4
4 1 33 SER N 2 58 ASP OD1 3.000 . 5.000 3.160 2.967 3.446 . 0 0 "[ . 1]" 4
stop_
save_
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