NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482402 |
1o8y   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1o8y
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 23
_Distance_constraint_stats_list.Viol_count 273
_Distance_constraint_stats_list.Viol_total 35006.758
_Distance_constraint_stats_list.Viol_max 15.526
_Distance_constraint_stats_list.Viol_rms 4.7260
_Distance_constraint_stats_list.Viol_average_all_restraints 3.8051
_Distance_constraint_stats_list.Viol_average_violations_only 6.4115
_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 4 THR 0.820 0.820 17 1 "[ . 1 . + 2]"
1 5 LYS 162.311 6.823 19 20 [**-***************+*]
1 6 SER 829.867 15.526 20 20 [***************-***+]
1 7 ILE 834.946 13.468 18 20 [***************-*+**]
1 8 PRO 60.389 2.937 20 20 [*******************+]
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 92.656 2.937 20 20 [****-**************+]
1 11 CYS 253.713 7.478 18 20 [****-************+**]
1 12 PHE 1120.860 15.526 20 20 [******-************+]
1 13 PRO 145.117 10.043 19 20 [**********-*******+*]
1 14 ASP 0.000 0.000 . 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 ILE H 1 11 CYS H 0.000 . 5.000 12.019 11.570 12.478 7.478 18 20 [*-***************+**] 1
2 1 10 ILE H 1 11 CYS H 0.000 . 2.700 4.473 4.354 4.530 1.830 16 20 [****-**********+****] 1
3 1 11 CYS H 1 12 PHE H 0.000 . 5.000 4.546 4.505 4.605 . 0 0 "[ . 1 . 2]" 1
4 1 7 ILE H 1 12 PHE HA 0.000 . 3.500 16.070 15.411 16.968 13.468 18 20 [**********-******+**] 1
5 1 6 SER HA 1 7 ILE H 0.000 . 2.700 2.581 2.311 2.702 0.002 11 0 "[ . 1 . 2]" 1
6 1 9 PRO HA 1 10 ILE H 0.000 . 3.500 2.326 2.312 2.379 . 0 0 "[ . 1 . 2]" 1
7 1 11 CYS HA 1 12 PHE H 0.000 . 2.700 2.330 2.293 2.379 . 0 0 "[ . 1 . 2]" 1
8 1 13 PRO HA 1 14 ASP H 0.000 . 3.500 3.437 3.432 3.463 . 0 0 "[ . 1 . 2]" 1
9 1 7 ILE MD 1 8 PRO QD 0.000 . 3.500 3.606 3.198 4.352 0.852 19 2 "[ . 1 . +-]" 1
10 1 5 LYS QG 1 7 ILE MD 0.000 . 3.500 8.294 5.731 10.323 6.823 19 20 [***************-**+*] 1
11 1 7 ILE MD 1 13 PRO QG 0.000 . 5.000 12.256 11.562 15.043 10.043 19 20 [**********-*******+*] 1
12 1 7 ILE MD 1 11 CYS QB 0.000 . 5.000 8.894 8.149 11.359 6.359 19 20 [****************-*+*] 1
13 1 7 ILE MD 1 12 PHE HA 0.000 . 5.000 10.658 9.977 13.782 8.782 19 20 [******-***********+*] 1
14 1 6 SER HA 1 7 ILE MD 0.000 . 5.000 5.281 3.479 5.798 0.798 13 9 "[* * . ** 1 *+ *-* 2]" 1
15 1 6 SER QB 1 7 ILE H 0.000 . 3.500 2.437 2.037 3.093 . 0 0 "[ . 1 . 2]" 1
16 1 13 PRO QG 1 14 ASP H 0.000 . 5.000 3.645 3.563 3.660 . 0 0 "[ . 1 . 2]" 1
17 1 6 SER HA 1 12 PHE HA 0.000 . 3.500 18.475 17.641 19.026 15.526 20 20 [**********-********+] 1
18 1 6 SER QB 1 12 PHE HA 0.000 . 5.000 15.625 14.902 16.665 11.665 2 20 [-+******************] 1
19 1 6 SER HA 1 12 PHE QB 0.000 . 5.000 17.216 16.489 17.693 12.693 20 20 [**********-********+] 1
20 1 7 ILE HA 1 8 PRO QD 0.000 . 2.700 1.936 1.881 1.987 . 0 0 "[ . 1 . 2]" 1
21 1 8 PRO HA 1 10 ILE H 0.000 . 3.500 6.360 6.335 6.437 2.937 20 20 [*********-*********+] 1
22 1 5 LYS HA 1 6 SER QB 0.000 . 5.000 8.280 5.769 11.342 6.342 2 20 [*+-*****************] 1
23 1 4 THR HA 1 5 LYS H 0.000 . 2.700 2.519 2.379 3.520 0.820 17 1 "[ . 1 . + 2]" 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 4
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 12110.270
_Distance_constraint_stats_list.Viol_max 12.645
_Distance_constraint_stats_list.Viol_rms 4.0142
_Distance_constraint_stats_list.Viol_average_all_restraints 7.5689
_Distance_constraint_stats_list.Viol_average_violations_only 7.5689
_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 ILE 605.513 12.645 18 20 [******-**********+**]
1 10 ILE 144.686 4.158 18 20 [******-**********+**]
1 11 CYS 460.827 12.645 18 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 7 ILE O 1 10 ILE H 0.000 . 2.300 6.305 6.259 6.458 4.158 18 20 [*********-*******+**] 2
2 1 7 ILE O 1 10 ILE N 0.000 . 3.100 6.329 6.294 6.445 3.345 18 20 [******-**********+**] 2
3 1 7 ILE H 1 11 CYS O 0.000 . 2.300 14.234 13.721 14.945 12.645 18 20 [***-*************+**] 2
4 1 7 ILE N 1 11 CYS O 0.000 . 3.100 14.208 13.980 14.534 11.434 18 20 [***-*************+**] 2
stop_
save_
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