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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378091 |
1gq0   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1gq0
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 43
_Distance_constraint_stats_list.Viol_count 126
_Distance_constraint_stats_list.Viol_total 679.575
_Distance_constraint_stats_list.Viol_max 2.234
_Distance_constraint_stats_list.Viol_rms 0.2185
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0395
_Distance_constraint_stats_list.Viol_average_violations_only 0.2697
_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 PHE 0.211 0.023 8 0 "[ . 1 . 2]"
1 4 ABA 0.102 0.018 11 0 "[ . 1 . 2]"
1 5 ABA 0.025 0.011 11 0 "[ . 1 . 2]"
1 7 GLY 0.381 0.051 1 0 "[ . 1 . 2]"
1 8 LEU 0.378 0.051 1 0 "[ . 1 . 2]"
1 9 ABA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ABA 26.609 2.234 13 20 [************+*****-*]
1 11 HYP 31.944 2.234 13 20 [*-**********+*******]
1 12 GLN 0.162 0.034 6 0 "[ . 1 . 2]"
1 15 ABA 0.064 0.033 4 0 "[ . 1 . 2]"
1 16 PRO 1.208 0.290 18 0 "[ . 1 . 2]"
1 17 PDH 1.213 0.290 18 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 PHE H 1 2 PHE HA 2.500 . 3.400 2.517 2.209 2.723 . 0 0 "[ . 1 . 2]" 1
2 1 2 PHE H 1 2 PHE HB2 3.100 2.800 3.400 3.080 2.780 3.391 0.020 15 0 "[ . 1 . 2]" 1
3 1 2 PHE H 1 4 ABA H 3.500 3.100 3.900 3.809 3.532 3.918 0.018 11 0 "[ . 1 . 2]" 1
4 1 2 PHE HA 1 2 PHE HB2 3.000 2.700 3.300 2.859 2.677 2.998 0.023 8 0 "[ . 1 . 2]" 1
5 1 2 PHE HA 1 2 PHE HB3 2.900 2.600 3.200 2.813 2.609 2.984 . 0 0 "[ . 1 . 2]" 1
6 1 2 PHE HA 1 4 ABA H 3.900 3.100 4.700 4.578 4.423 4.710 0.010 17 0 "[ . 1 . 2]" 1
7 1 2 PHE HB3 1 4 ABA H 3.600 3.200 4.000 3.821 3.442 4.006 0.006 12 0 "[ . 1 . 2]" 1
8 1 2 PHE HB3 1 5 ABA H 3.800 3.000 4.600 3.549 2.997 4.564 0.003 11 0 "[ . 1 . 2]" 1
9 1 4 ABA H 1 5 ABA H 2.500 . 3.500 1.868 1.786 1.985 . 0 0 "[ . 1 . 2]" 1
10 1 4 ABA H 1 8 LEU HA 3.800 3.000 4.600 4.278 3.635 4.611 0.011 19 0 "[ . 1 . 2]" 1
11 1 5 ABA H 1 8 LEU HB3 3.600 2.800 4.400 4.224 3.896 4.411 0.011 11 0 "[ . 1 . 2]" 1
12 1 7 GLY H 1 7 GLY HA2 2.700 2.100 3.300 2.853 2.806 2.912 . 0 0 "[ . 1 . 2]" 1
13 1 7 GLY H 1 7 GLY HA3 2.800 2.200 3.400 2.300 2.290 2.336 . 0 0 "[ . 1 . 2]" 1
14 1 7 GLY H 1 8 LEU H 3.150 2.550 3.750 2.567 2.499 2.717 0.051 1 0 "[ . 1 . 2]" 1
15 1 7 GLY HA2 1 8 LEU H 3.400 3.100 3.700 3.480 3.425 3.523 . 0 0 "[ . 1 . 2]" 1
16 1 7 GLY HA3 1 8 LEU H 3.300 3.000 3.600 3.011 2.973 3.192 0.027 10 0 "[ . 1 . 2]" 1
17 1 7 GLY HA3 1 10 ABA H 3.900 3.500 4.300 4.236 3.980 4.331 0.031 8 0 "[ . 1 . 2]" 1
18 1 8 LEU H 1 8 LEU HA 2.800 2.200 3.400 2.304 2.274 2.353 . 0 0 "[ . 1 . 2]" 1
19 1 8 LEU H 1 8 LEU HB3 3.100 2.700 4.200 3.033 2.719 3.433 . 0 0 "[ . 1 . 2]" 1
20 1 8 LEU H 1 8 LEU HG 2.500 . 3.500 3.133 2.505 3.506 0.006 10 0 "[ . 1 . 2]" 1
21 1 8 LEU H 1 9 ABA H 3.050 2.450 3.650 3.171 2.859 3.588 . 0 0 "[ . 1 . 2]" 1
22 1 8 LEU HA 1 8 LEU HB3 2.500 2.200 2.800 2.342 2.217 2.445 . 0 0 "[ . 1 . 2]" 1
23 1 8 LEU HA 1 9 ABA H 2.800 2.200 3.400 2.598 2.262 2.946 . 0 0 "[ . 1 . 2]" 1
24 1 8 LEU HA 1 10 ABA H 3.700 2.900 4.500 4.269 3.841 4.507 0.007 12 0 "[ . 1 . 2]" 1
25 1 10 ABA H 1 11 HYP HD1 3.500 3.100 3.900 5.226 4.457 6.134 2.234 13 20 [************+*****-*] 1
26 1 11 HYP HA 1 11 HYP HB2 2.300 2.100 2.500 2.269 2.254 2.294 . 0 0 "[ . 1 . 2]" 1
27 1 11 HYP HA 1 12 GLN H 3.400 2.800 4.000 3.215 2.921 3.579 . 0 0 "[ . 1 . 2]" 1
28 1 11 HYP HB2 1 12 GLN H 3.900 2.900 4.900 4.544 3.953 4.694 . 0 0 "[ . 1 . 2]" 1
29 1 11 HYP HB3 1 11 HYP HD1 2.800 2.200 3.400 3.665 3.363 4.084 0.684 6 4 "[*- .+ 1 . * 2]" 1
30 1 12 GLN H 1 12 GLN HA 3.000 2.400 3.600 2.920 2.878 2.949 . 0 0 "[ . 1 . 2]" 1
31 1 12 GLN H 1 12 GLN HB2 2.500 2.200 2.800 2.355 2.179 2.537 0.021 3 0 "[ . 1 . 2]" 1
32 1 12 GLN H 1 12 GLN HG2 3.000 2.700 3.300 3.034 2.713 3.306 0.006 3 0 "[ . 1 . 2]" 1
33 1 12 GLN HA 1 12 GLN HG2 3.200 2.900 3.500 3.025 2.866 3.302 0.034 6 0 "[ . 1 . 2]" 1
34 1 12 GLN HA 1 15 ABA H 4.300 3.300 5.300 5.132 4.474 5.333 0.033 4 0 "[ . 1 . 2]" 1
35 1 15 ABA H 1 16 PRO HD2 3.500 2.500 4.500 3.466 3.009 3.820 . 0 0 "[ . 1 . 2]" 1
36 1 16 PRO HA 1 17 PDH HN 3.400 3.100 3.700 3.534 3.511 3.558 . 0 0 "[ . 1 . 2]" 1
37 1 16 PRO HB2 1 17 PDH HN 2.900 2.600 3.200 2.734 2.639 2.963 . 0 0 "[ . 1 . 2]" 1
38 1 16 PRO HB3 1 17 PDH HN 4.500 4.000 5.300 4.031 3.985 4.177 0.015 12 0 "[ . 1 . 2]" 1
39 1 16 PRO HD2 1 17 PDH HN 4.200 3.200 5.200 3.321 2.910 3.721 0.290 18 0 "[ . 1 . 2]" 1
40 1 16 PRO HG3 1 17 PDH HN 4.000 3.200 4.800 4.717 4.641 4.783 . 0 0 "[ . 1 . 2]" 1
41 1 17 PDH H1 1 17 PDH HA 3.400 2.800 4.000 2.929 2.795 2.973 0.005 13 0 "[ . 1 . 2]" 1
42 1 17 PDH H2 1 17 PDH HN 3.000 2.400 3.600 3.052 2.406 3.530 . 0 0 "[ . 1 . 2]" 1
43 1 17 PDH HA 1 17 PDH HN 2.700 . 3.400 2.881 2.769 2.916 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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