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 |
|
|
627598 |
6cgx   |
30412 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cgx
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 33
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 94.218
_Distance_constraint_stats_list.Viol_max 0.272
_Distance_constraint_stats_list.Viol_rms 0.0385
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0071
_Distance_constraint_stats_list.Viol_average_violations_only 0.1963
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ILE 4.711 0.272 20 0 "[ . 1 . 2]"
1 16 CYS 4.402 0.272 20 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLY 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 5 ASP H 1 5 ASP HB3 . . 4.140 2.866 2.542 2.979 . 0 0 "[ . 1 . 2]" 1
2 1 14 ALA H 1 14 ALA MB . . 3.430 2.147 2.021 2.239 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS HB3 . . 3.750 3.489 3.481 3.526 . 0 0 "[ . 1 . 2]" 1
4 1 10 TYR H 1 10 TYR HB3 . . 3.660 2.616 2.379 2.806 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HB3 1 3 CYS H . . 4.230 3.270 3.189 3.489 . 0 0 "[ . 1 . 2]" 1
6 1 15 ILE H 1 15 ILE MD . . 4.230 4.118 3.979 4.310 0.080 17 0 "[ . 1 . 2]" 1
7 1 15 ILE H 1 15 ILE HB . . 4.170 3.718 2.884 3.912 . 0 0 "[ . 1 . 2]" 1
8 1 15 ILE H 1 15 ILE HG13 . . 4.480 2.769 2.316 4.556 0.076 18 0 "[ . 1 . 2]" 1
9 1 8 CYS HA 1 12 HIS HD2 . . 4.570 3.420 3.328 3.477 . 0 0 "[ . 1 . 2]" 1
10 1 10 TYR HA 1 10 TYR QD . . 4.000 2.639 2.048 3.105 . 0 0 "[ . 1 . 2]" 1
11 1 9 ASN H 1 10 TYR H . . 4.300 2.656 2.649 2.662 . 0 0 "[ . 1 . 2]" 1
12 1 8 CYS H 1 9 ASN H . . 3.830 2.564 2.534 2.599 . 0 0 "[ . 1 . 2]" 1
13 1 2 CYS H 1 3 CYS H . . 3.930 2.548 2.485 2.836 . 0 0 "[ . 1 . 2]" 1
14 1 18 GLY H 1 19 ALA H . . 4.460 2.778 2.734 2.788 . 0 0 "[ . 1 . 2]" 1
15 1 14 ALA H 1 15 ILE H . . 3.890 2.803 2.735 2.823 . 0 0 "[ . 1 . 2]" 1
16 1 16 CYS H 1 17 GLY H . . 4.240 3.515 3.244 3.643 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS H 1 4 SER H . . 3.910 2.684 2.676 2.706 . 0 0 "[ . 1 . 2]" 1
18 1 15 ILE H 1 16 CYS H . . 3.950 4.170 4.132 4.222 0.272 20 0 "[ . 1 . 2]" 1
19 1 11 ALA H 1 12 HIS H . . 4.030 2.483 2.476 2.490 . 0 0 "[ . 1 . 2]" 1
20 1 10 TYR H 1 11 ALA H . . 4.120 2.458 2.455 2.465 . 0 0 "[ . 1 . 2]" 1
21 1 5 ASP HA 1 6 PRO HD3 . . 3.770 2.247 2.245 2.248 . 0 0 "[ . 1 . 2]" 1
22 1 12 HIS H 1 13 PRO HD3 . . 5.060 3.064 3.023 3.117 . 0 0 "[ . 1 . 2]" 1
23 1 16 CYS HB3 1 17 GLY H . . 5.030 4.470 4.373 4.669 . 0 0 "[ . 1 . 2]" 1
24 1 12 HIS HA 1 14 ALA H . . 5.080 3.437 3.385 3.543 . 0 0 "[ . 1 . 2]" 1
25 1 8 CYS HA 1 11 ALA H . . 5.220 3.446 3.426 3.486 . 0 0 "[ . 1 . 2]" 1
26 1 6 PRO HD3 1 7 ARG H . . 4.780 3.838 3.830 3.855 . 0 0 "[ . 1 . 2]" 1
27 1 1 GLY H1 1 22 GLY H . . 5.150 3.648 2.695 4.043 . 0 0 "[ . 1 . 2]" 1
28 1 1 GLY H1 1 2 CYS H . . 5.080 2.798 1.714 2.960 . 0 0 "[ . 1 . 2]" 1
29 1 2 CYS HA 1 4 SER H . . 5.490 4.138 4.109 4.164 . 0 0 "[ . 1 . 2]" 1
30 1 5 ASP HA 1 7 ARG H . . 5.500 3.994 3.886 4.304 . 0 0 "[ . 1 . 2]" 1
31 1 7 ARG H 1 9 ASN H . . 5.230 3.883 3.840 3.949 . 0 0 "[ . 1 . 2]" 1
32 1 7 ARG H 1 8 CYS H . . 3.860 2.858 2.845 2.881 . 0 0 "[ . 1 . 2]" 1
33 1 1 GLY H1 1 22 GLY QA . . 3.790 2.417 2.274 2.792 . 0 0 "[ . 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 6
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 466.483
_Distance_constraint_stats_list.Viol_max 0.338
_Distance_constraint_stats_list.Viol_rms 0.1072
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1944
_Distance_constraint_stats_list.Viol_average_violations_only 0.2332
_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 2 CYS 12.301 0.280 20 0 "[ . 1 . 2]"
1 3 CYS 11.023 0.338 12 0 "[ . 1 . 2]"
1 8 CYS 12.301 0.280 20 0 "[ . 1 . 2]"
1 16 CYS 11.023 0.338 12 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 2 CYS SG 1 8 CYS SG . . 1.980 2.101 2.022 2.127 0.147 2 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 8 CYS CB . . 2.900 3.167 3.135 3.180 0.280 20 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 8 CYS SG . . 2.900 3.127 3.111 3.139 0.239 19 0 "[ . 1 . 2]" 2
4 1 3 CYS SG 1 16 CYS SG . . 1.980 1.974 1.964 1.980 . 0 0 "[ . 1 . 2]" 2
5 1 3 CYS SG 1 16 CYS CB . . 2.900 3.139 3.104 3.154 0.254 19 0 "[ . 1 . 2]" 2
6 1 3 CYS CB 1 16 CYS SG . . 2.900 3.212 3.202 3.238 0.338 12 0 "[ . 1 . 2]" 2
stop_
save_
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