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 |
|
|
623804 |
6ber   |
30360 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ber
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 59
_Distance_constraint_stats_list.Viol_count 209
_Distance_constraint_stats_list.Viol_total 1175.532
_Distance_constraint_stats_list.Viol_max 0.914
_Distance_constraint_stats_list.Viol_rms 0.1432
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0498
_Distance_constraint_stats_list.Viol_average_violations_only 0.2812
_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 GLU 5.472 0.697 20 4 "[ - .** 1 . +]"
1 3 ASP 15.860 0.750 8 8 "[ **.- + * ** *]"
1 4 PRO 4.610 0.657 15 2 "[ . 1 +- 2]"
1 7 DPR 5.026 0.358 17 0 "[ . 1 . 2]"
1 8 ASN 33.802 0.914 11 18 "[ *********+ *-******]"
1 9 DAL 6.269 0.528 8 1 "[ . + 1 . 2]"
1 10 DPR 3.275 0.393 16 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 1 GLU HA 1 1 GLU HB2 4.500 2.900 6.100 2.671 2.203 3.078 0.697 20 4 "[ - .** 1 . +]" 1
2 1 1 GLU HA 1 3 ASP H 4.500 2.900 6.100 5.397 4.629 5.767 . 0 0 "[ . 1 . 2]" 1
3 1 3 ASP H 1 3 ASP HA 4.500 2.900 6.100 2.783 2.638 2.954 0.262 20 0 "[ . 1 . 2]" 1
4 1 3 ASP H 1 3 ASP HB2 3.500 2.300 4.700 2.518 2.097 2.955 0.203 6 0 "[ . 1 . 2]" 1
5 1 3 ASP H 1 3 ASP HB3 4.500 2.900 6.100 3.012 2.213 3.666 0.687 20 4 "[ *.- * . +]" 1
6 1 3 ASP H 1 4 PRO HD2 4.500 2.900 6.100 5.139 4.821 5.509 . 0 0 "[ . 1 . 2]" 1
7 1 3 ASP H 1 4 PRO HD3 4.500 2.900 6.100 4.705 4.314 5.175 . 0 0 "[ . 1 . 2]" 1
8 1 3 ASP HB2 1 4 PRO HA 4.500 2.900 6.100 5.731 5.055 6.257 0.157 19 0 "[ . 1 . 2]" 1
9 1 3 ASP HB2 1 4 PRO HD2 4.500 2.900 6.100 4.260 3.712 5.007 . 0 0 "[ . 1 . 2]" 1
10 1 3 ASP HB2 1 4 PRO HD3 4.500 2.900 6.100 4.587 3.964 5.123 . 0 0 "[ . 1 . 2]" 1
11 1 3 ASP HB2 1 8 ASN H 4.500 2.900 6.100 3.687 2.453 5.808 0.447 16 0 "[ . 1 . 2]" 1
12 1 3 ASP HB2 1 9 DAL H 4.500 2.900 6.100 3.670 2.493 6.126 0.407 1 0 "[ . 1 . 2]" 1
13 1 3 ASP HB3 1 4 PRO HA 4.500 2.900 6.100 5.332 4.964 5.977 . 0 0 "[ . 1 . 2]" 1
14 1 3 ASP HB3 1 4 PRO HD2 4.500 2.900 6.100 3.677 2.243 4.955 0.657 15 2 "[ . 1 +- 2]" 1
15 1 3 ASP HB3 1 4 PRO HD3 4.500 2.900 6.100 4.280 3.273 5.156 . 0 0 "[ . 1 . 2]" 1
16 1 3 ASP HB3 1 8 ASN H 4.500 2.900 6.100 3.550 2.150 5.093 0.750 8 2 "[ - . + 1 . 2]" 1
17 1 3 ASP HB3 1 9 DAL H 4.500 2.900 6.100 3.804 2.372 5.917 0.528 8 1 "[ . + 1 . 2]" 1
18 1 4 PRO HA 1 4 PRO HD2 4.500 2.900 6.100 3.886 3.731 4.103 . 0 0 "[ . 1 . 2]" 1
19 1 4 PRO HB2 1 4 PRO HD2 4.500 2.900 6.100 3.325 2.540 4.115 0.360 13 0 "[ . 1 . 2]" 1
20 1 4 PRO HB2 1 4 PRO HD3 4.500 2.900 6.100 3.869 3.658 4.016 . 0 0 "[ . 1 . 2]" 1
21 1 4 PRO HB3 1 4 PRO HD3 4.500 2.900 6.100 3.661 2.690 4.201 0.210 8 0 "[ . 1 . 2]" 1
22 1 7 DPR HA 1 7 DPR HD2 4.500 2.900 6.100 3.983 3.793 4.136 . 0 0 "[ . 1 . 2]" 1
23 1 7 DPR HA 1 7 DPR HD3 4.500 2.900 6.100 3.342 2.921 3.759 . 0 0 "[ . 1 . 2]" 1
24 1 7 DPR HA 1 8 ASN H 3.500 2.300 4.700 2.109 1.942 2.290 0.358 17 0 "[ . 1 . 2]" 1
25 1 7 DPR HA 1 8 ASN QB 4.500 2.900 6.100 4.265 3.790 4.650 . 0 0 "[ . 1 . 2]" 1
26 1 7 DPR HA 1 9 DAL H 4.500 2.900 6.100 3.545 3.196 4.094 . 0 0 "[ . 1 . 2]" 1
27 1 7 DPR HB2 1 7 DPR HD2 4.500 2.900 6.100 3.866 2.730 4.295 0.170 7 0 "[ . 1 . 2]" 1
28 1 7 DPR HB2 1 7 DPR HD3 4.500 2.900 6.100 3.863 3.696 4.013 . 0 0 "[ . 1 . 2]" 1
29 1 7 DPR HB2 1 8 ASN H 4.500 2.900 6.100 3.683 3.099 4.278 . 0 0 "[ . 1 . 2]" 1
30 1 7 DPR HB2 1 9 DAL H 4.500 2.900 6.100 5.349 5.088 5.723 . 0 0 "[ . 1 . 2]" 1
31 1 7 DPR HB3 1 7 DPR HD2 4.500 2.900 6.100 3.924 3.755 4.120 . 0 0 "[ . 1 . 2]" 1
32 1 7 DPR HB3 1 7 DPR HD3 4.500 2.900 6.100 3.171 2.676 4.297 0.224 16 0 "[ . 1 . 2]" 1
33 1 7 DPR HB3 1 8 ASN H 4.500 2.900 6.100 3.817 3.354 4.146 . 0 0 "[ . 1 . 2]" 1
34 1 7 DPR HB3 1 8 ASN QD 4.500 2.900 6.100 4.721 3.299 5.948 . 0 0 "[ . 1 . 2]" 1
35 1 7 DPR HB3 1 9 DAL H 4.500 2.900 6.100 5.615 5.336 5.944 . 0 0 "[ . 1 . 2]" 1
36 1 7 DPR HD2 1 7 DPR HG3 3.500 2.300 4.700 2.769 2.612 3.010 . 0 0 "[ . 1 . 2]" 1
37 1 7 DPR HD3 1 7 DPR HG2 3.500 2.300 4.700 2.958 2.693 3.142 . 0 0 "[ . 1 . 2]" 1
38 1 7 DPR HD3 1 7 DPR HG3 3.500 2.300 4.700 2.359 2.284 2.456 0.016 18 0 "[ . 1 . 2]" 1
39 1 7 DPR HG2 1 8 ASN H 4.500 2.900 6.100 5.188 4.725 5.833 . 0 0 "[ . 1 . 2]" 1
40 1 8 ASN H 1 8 ASN HA 4.500 2.900 6.100 2.921 2.810 3.057 0.090 4 0 "[ . 1 . 2]" 1
41 1 8 ASN H 1 8 ASN QB 3.500 2.900 4.700 2.426 2.039 2.777 0.861 11 8 "[ ***.* *1+ . -*2]" 1
42 1 8 ASN H 1 8 ASN QD 4.500 2.900 6.100 3.314 2.128 4.641 0.772 3 3 "[ + .* 1- . 2]" 1
43 1 8 ASN H 1 9 DAL H 3.500 2.300 4.700 2.509 1.985 3.036 0.315 16 0 "[ . 1 . 2]" 1
44 1 8 ASN H 1 9 DAL HA 4.500 2.900 6.100 5.056 4.676 5.561 . 0 0 "[ . 1 . 2]" 1
45 1 8 ASN HA 1 8 ASN QD 4.500 2.900 6.100 3.443 2.233 4.254 0.667 17 1 "[ . 1 . + 2]" 1
46 1 8 ASN HA 1 9 DAL H 3.500 2.300 4.700 3.272 2.949 3.607 . 0 0 "[ . 1 . 2]" 1
47 1 8 ASN QB 1 8 ASN QD 4.500 2.900 6.100 2.296 1.986 2.610 0.914 11 14 "[ ******* *+ *-** *]" 1
48 1 8 ASN QB 1 9 DAL H 4.500 2.900 6.100 3.507 2.839 3.992 0.061 11 0 "[ . 1 . 2]" 1
49 1 8 ASN QB 1 9 DAL HA 4.500 2.900 6.100 4.523 4.020 4.961 . 0 0 "[ . 1 . 2]" 1
50 1 9 DAL H 1 9 DAL HA 3.500 2.300 4.700 2.886 2.720 3.011 . 0 0 "[ . 1 . 2]" 1
51 1 9 DAL H 1 10 DPR HD2 4.500 2.900 6.100 5.014 4.113 5.639 . 0 0 "[ . 1 . 2]" 1
52 1 9 DAL H 1 10 DPR HD3 4.500 2.900 6.100 4.652 3.216 5.017 . 0 0 "[ . 1 . 2]" 1
53 1 9 DAL HA 1 10 DPR HD2 3.500 2.300 4.700 2.511 2.107 3.265 0.193 7 0 "[ . 1 . 2]" 1
54 1 9 DAL HA 1 10 DPR HD3 3.500 2.300 4.700 2.313 1.907 2.953 0.393 16 0 "[ . 1 . 2]" 1
55 1 10 DPR HA 1 10 DPR HD2 4.500 2.900 6.100 3.983 3.583 4.132 . 0 0 "[ . 1 . 2]" 1
56 1 10 DPR HA 1 10 DPR HD3 4.500 2.900 6.100 3.541 3.267 3.812 . 0 0 "[ . 1 . 2]" 1
57 1 10 DPR HB2 1 10 DPR HD3 4.500 2.900 6.100 3.896 3.695 4.078 . 0 0 "[ . 1 . 2]" 1
58 1 10 DPR HB3 1 10 DPR HD2 4.500 2.900 6.100 3.857 3.643 4.208 . 0 0 "[ . 1 . 2]" 1
59 1 10 DPR HB3 1 10 DPR HD3 4.500 2.900 6.100 3.189 2.597 4.143 0.303 19 0 "[ . 1 . 2]" 1
stop_
save_
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