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 |
|
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482421 |
1o8z   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1o8z
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 354
_Distance_constraint_stats_list.Viol_total 28770.176
_Distance_constraint_stats_list.Viol_max 11.626
_Distance_constraint_stats_list.Viol_rms 3.3443
_Distance_constraint_stats_list.Viol_average_all_restraints 2.8770
_Distance_constraint_stats_list.Viol_average_violations_only 4.0636
_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 ARG 32.281 1.031 18 20 [*************-***+**]
1 3 CYS 32.281 1.031 18 20 [*************-***+**]
1 4 THR 4.193 0.862 19 5 "[ . - 1 * *.* +2]"
1 5 LYS 93.427 6.100 5 20 [****+*-*************]
1 6 SER 408.814 9.370 20 20 [******************-+]
1 7 ILE 928.153 11.626 11 20 [**********+*******-*]
1 8 PRO 108.460 2.973 15 20 [**-***********+*****]
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 93.402 2.973 15 20 [**********-***+*****]
1 11 CYS 225.663 6.902 1 20 [+*********-*********]
1 12 PHE 735.752 10.233 11 20 [**********+********-]
1 13 PRO 214.591 11.626 11 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 8.686 8.280 9.298 4.298 20 20 [************-******+] 1
2 1 10 ILE H 1 11 CYS H 0.000 . 2.700 4.492 4.406 4.561 1.861 2 20 [*+********-*********] 1
3 1 11 CYS H 1 12 PHE H 0.000 . 5.000 4.523 4.451 4.592 . 0 0 "[ . 1 . 2]" 1
4 1 7 ILE H 1 12 PHE HA 0.000 . 3.500 12.750 11.726 13.549 10.049 20 20 [****************-**+] 1
5 1 6 SER HA 1 7 ILE H 0.000 . 2.700 3.164 2.530 3.566 0.866 18 10 "[ * *. * - ***.**+ 2]" 1
6 1 9 PRO HA 1 10 ILE H 0.000 . 3.500 2.339 2.258 2.431 . 0 0 "[ . 1 . 2]" 1
7 1 11 CYS HA 1 12 PHE H 0.000 . 2.700 2.342 2.245 2.415 . 0 0 "[ . 1 . 2]" 1
8 1 13 PRO HA 1 14 ASP H 0.000 . 3.500 3.443 3.430 3.469 . 0 0 "[ . 1 . 2]" 1
9 1 7 ILE MD 1 8 PRO QD 0.000 . 3.500 4.745 3.563 5.753 2.253 8 17 "[**-*.**+*1* ********]" 1
10 1 5 LYS QG 1 7 ILE MD 0.000 . 3.500 7.251 4.445 9.600 6.100 5 20 [****+*-*************] 1
11 1 7 ILE MD 1 13 PRO QG 0.000 . 5.000 15.730 14.523 16.626 11.626 11 20 [******-***+*********] 1
12 1 7 ILE MD 1 11 CYS QB 0.000 . 5.000 10.805 9.649 11.902 6.902 1 20 [+*******-***********] 1
13 1 7 ILE MD 1 12 PHE HA 0.000 . 5.000 14.224 12.854 15.233 10.233 11 20 [******-***+*********] 1
14 1 6 SER HA 1 7 ILE MD 0.000 . 5.000 5.648 4.152 6.491 1.491 11 14 "[***** *+***.***-2]" 1
15 1 6 SER QB 1 7 ILE H 0.000 . 3.500 3.371 1.875 4.061 0.561 11 3 "[* . 1+ . -2]" 1
16 1 13 PRO QG 1 14 ASP H 0.000 . 5.000 3.624 3.544 3.666 . 0 0 "[ . 1 . 2]" 1
17 1 6 SER HA 1 12 PHE HA 0.000 . 3.500 10.888 10.104 12.870 9.370 20 20 [****************-**+] 1
18 1 6 SER QB 1 12 PHE HA 0.000 . 5.000 10.663 9.333 12.056 7.056 13 20 [************+******-] 1
19 1 6 SER HA 1 12 PHE QB 0.000 . 5.000 10.262 9.477 11.801 6.801 20 20 [*************-*****+] 1
20 1 7 ILE HA 1 8 PRO QD 0.000 . 2.700 4.000 3.998 4.003 1.303 20 20 [*************-*****+] 1
21 1 8 PRO HA 1 10 ILE H 0.000 . 3.500 6.378 6.211 6.473 2.973 15 20 [*-************+*****] 1
22 1 5 LYS HA 1 6 SER QB 0.000 . 5.000 5.210 2.493 7.943 2.943 17 9 "[ *. - 1 *****+* 2]" 1
23 1 4 THR HA 1 5 LYS H 0.000 . 2.700 2.742 2.388 3.562 0.862 19 5 "[ . - 1 * *.* +2]" 1
24 1 2 ARG QG 1 3 CYS HA 0.000 . 5.000 5.319 3.871 6.013 1.013 7 14 "[** *. +**1***-* * **]" 1
25 1 2 ARG HA 1 3 CYS HA 0.000 . 3.500 4.499 4.476 4.531 1.031 18 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 4
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 10587.727
_Distance_constraint_stats_list.Viol_max 9.404
_Distance_constraint_stats_list.Viol_rms 1.7592
_Distance_constraint_stats_list.Viol_average_all_restraints 6.6173
_Distance_constraint_stats_list.Viol_average_violations_only 6.6173
_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 529.386 9.404 20 20 [*-*****************+]
1 10 ILE 197.184 5.687 15 20 [*-************+*****]
1 11 CYS 332.202 9.404 20 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 7.695 7.346 7.987 5.687 15 20 [*-************+*****] 2
2 1 7 ILE O 1 10 ILE N 0.000 . 3.100 7.564 7.408 7.769 4.669 15 20 [*-************+*****] 2
3 1 7 ILE H 1 11 CYS O 0.000 . 2.300 10.906 10.541 11.704 9.404 20 20 [****************-**+] 2
4 1 7 ILE N 1 11 CYS O 0.000 . 3.100 11.104 10.824 11.550 8.450 20 20 [********-**********+] 2
stop_
save_
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