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 |
|
|
571919 |
2mgn   |
19594 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mgn
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 56
_Distance_constraint_stats_list.Viol_count 338
_Distance_constraint_stats_list.Viol_total 163.699
_Distance_constraint_stats_list.Viol_max 0.238
_Distance_constraint_stats_list.Viol_rms 0.0396
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0292
_Distance_constraint_stats_list.Viol_average_violations_only 0.0484
_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 DG 3.577 0.238 6 0 "[ . 1]"
1 5 DG 1.903 0.089 8 0 "[ . 1]"
1 6 DG 3.017 0.129 5 0 "[ . 1]"
1 8 DG 2.310 0.175 9 0 "[ . 1]"
1 9 DG 2.443 0.162 6 0 "[ . 1]"
1 13 DG 2.348 0.175 9 0 "[ . 1]"
1 14 DG 2.383 0.162 6 0 "[ . 1]"
1 15 DG 1.332 0.141 9 0 "[ . 1]"
1 17 DG 3.615 0.238 6 0 "[ . 1]"
1 18 DG 1.842 0.089 8 0 "[ . 1]"
1 19 DG 2.367 0.129 5 0 "[ . 1]"
1 20 DG 1.810 0.120 9 0 "[ . 1]"
1 22 DA 0.865 0.097 4 0 "[ . 1]"
1 23 DG 0.945 0.120 9 0 "[ . 1]"
1 24 DG 1.983 0.141 9 0 "[ . 1]"
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 4 DG H1 1 8 DG O6 1.950 . 2.050 1.970 1.817 2.126 0.076 7 0 "[ . 1]" 1
2 1 4 DG H21 1 8 DG N7 1.990 . 2.090 1.914 1.814 2.034 0.076 3 0 "[ . 1]" 1
3 1 4 DG N1 1 8 DG O6 2.950 2.850 3.050 2.855 2.770 2.975 0.080 5 0 "[ . 1]" 1
4 1 4 DG N2 1 8 DG N7 2.900 2.800 3.000 2.889 2.755 3.029 0.045 10 0 "[ . 1]" 1
5 1 4 DG N7 1 17 DG H21 1.990 . 2.090 1.903 1.690 2.125 0.200 1 0 "[ . 1]" 1
6 1 4 DG N7 1 17 DG N2 2.900 2.800 3.000 2.650 2.562 2.709 0.238 6 0 "[ . 1]" 1
7 1 4 DG O6 1 17 DG H1 1.950 . 2.050 2.014 1.869 2.133 0.083 3 0 "[ . 1]" 1
8 1 4 DG O6 1 17 DG N1 2.950 2.850 3.050 2.920 2.790 3.104 0.060 7 0 "[ . 1]" 1
9 1 5 DG H1 1 9 DG O6 1.950 . 2.150 1.779 1.702 1.932 0.048 1 0 "[ . 1]" 1
10 1 5 DG H21 1 9 DG N7 1.990 . 2.090 1.870 1.815 1.966 0.075 8 0 "[ . 1]" 1
11 1 5 DG N1 1 9 DG O6 2.950 2.750 3.150 2.744 2.692 2.882 0.058 10 0 "[ . 1]" 1
12 1 5 DG N2 1 9 DG N7 2.900 2.800 3.000 2.824 2.753 2.960 0.047 2 0 "[ . 1]" 1
13 1 5 DG N7 1 18 DG H21 1.990 . 2.090 1.872 1.801 1.982 0.089 8 0 "[ . 1]" 1
14 1 5 DG N7 1 18 DG N2 2.900 2.800 3.000 2.782 2.736 2.890 0.064 2 0 "[ . 1]" 1
15 1 5 DG O6 1 18 DG H1 1.950 . 2.050 1.872 1.823 1.987 0.027 4 0 "[ . 1]" 1
16 1 5 DG O6 1 18 DG N1 2.950 2.850 3.050 2.837 2.794 2.923 0.056 7 0 "[ . 1]" 1
17 1 6 DG H1 1 24 DG O6 1.950 . 2.050 1.876 1.823 2.016 0.027 9 0 "[ . 1]" 1
18 1 6 DG H21 1 24 DG N7 1.990 . 2.090 1.824 1.786 1.881 0.104 2 0 "[ . 1]" 1
19 1 6 DG N1 1 24 DG O6 2.950 2.850 3.050 2.840 2.787 2.957 0.063 9 0 "[ . 1]" 1
20 1 6 DG N2 1 24 DG N7 2.900 2.800 3.000 2.780 2.699 2.855 0.101 4 0 "[ . 1]" 1
21 1 6 DG N7 1 19 DG H21 1.990 . 2.090 1.812 1.761 1.865 0.129 5 0 "[ . 1]" 1
22 1 6 DG N7 1 19 DG N2 2.900 2.800 3.000 2.732 2.672 2.786 0.128 8 0 "[ . 1]" 1
23 1 6 DG O6 1 19 DG H1 1.950 . 2.050 2.003 1.833 2.118 0.068 10 0 "[ . 1]" 1
24 1 6 DG O6 1 19 DG N1 2.950 2.850 3.050 2.904 2.776 3.037 0.074 7 0 "[ . 1]" 1
25 1 8 DG H1 1 13 DG O6 1.950 . 2.150 1.798 1.685 2.196 0.065 5 0 "[ . 1]" 1
26 1 8 DG H21 1 13 DG N7 1.990 . 2.190 2.061 1.779 2.254 0.064 9 0 "[ . 1]" 1
27 1 8 DG N1 1 13 DG O6 2.950 2.750 3.150 2.662 2.575 2.987 0.175 9 0 "[ . 1]" 1
28 1 8 DG N2 1 13 DG N7 2.900 2.700 3.100 2.950 2.719 3.149 0.049 5 0 "[ . 1]" 1
29 1 9 DG H1 1 14 DG O6 1.950 . 2.150 1.797 1.734 1.884 0.016 10 0 "[ . 1]" 1
30 1 9 DG H21 1 14 DG N7 1.990 . 2.190 1.710 1.628 1.806 0.162 6 0 "[ . 1]" 1
31 1 9 DG N1 1 14 DG O6 2.950 2.750 3.150 2.736 2.693 2.801 0.057 7 0 "[ . 1]" 1
32 1 9 DG N2 1 14 DG N7 2.900 2.700 3.100 2.663 2.572 2.788 0.128 7 0 "[ . 1]" 1
33 1 13 DG H1 1 17 DG O6 1.950 . 2.150 1.733 1.686 1.858 0.064 3 0 "[ . 1]" 1
34 1 13 DG H21 1 17 DG N7 1.990 . 2.190 2.108 1.963 2.225 0.035 10 0 "[ . 1]" 1
35 1 13 DG N1 1 17 DG O6 2.950 2.750 3.150 2.716 2.634 2.850 0.116 7 0 "[ . 1]" 1
36 1 13 DG N2 1 17 DG N7 2.900 2.700 3.100 2.990 2.851 3.130 0.030 10 0 "[ . 1]" 1
37 1 14 DG H1 1 18 DG O6 1.950 . 2.150 1.749 1.691 1.814 0.059 6 0 "[ . 1]" 1
38 1 14 DG H21 1 18 DG N7 1.990 . 2.190 1.991 1.720 2.213 0.070 10 0 "[ . 1]" 1
39 1 14 DG N1 1 18 DG O6 2.950 2.750 3.150 2.706 2.672 2.734 0.078 2 0 "[ . 1]" 1
40 1 14 DG N2 1 18 DG N7 2.900 2.700 3.100 2.942 2.712 3.154 0.054 2 0 "[ . 1]" 1
41 1 15 DG H1 1 19 DG O6 1.950 . 2.150 1.738 1.681 1.805 0.069 8 0 "[ . 1]" 1
42 1 15 DG H21 1 19 DG N7 1.990 . 2.190 1.901 1.752 2.161 0.038 10 0 "[ . 1]" 1
43 1 15 DG N1 1 19 DG O6 2.950 2.750 3.150 2.731 2.685 2.796 0.065 8 0 "[ . 1]" 1
44 1 15 DG N2 1 19 DG N7 2.900 2.700 3.100 2.793 2.651 3.106 0.049 10 0 "[ . 1]" 1
45 1 15 DG N7 1 24 DG H21 1.990 . 2.190 2.136 1.979 2.242 0.052 9 0 "[ . 1]" 1
46 1 15 DG N7 1 24 DG N2 2.900 2.700 3.100 3.135 2.983 3.241 0.141 9 0 "[ . 1]" 1
47 1 15 DG O6 1 24 DG H1 1.950 . 2.150 1.926 1.775 2.189 0.039 1 0 "[ . 1]" 1
48 1 15 DG O6 1 24 DG N1 2.950 2.750 3.150 2.819 2.727 3.058 0.023 6 0 "[ . 1]" 1
49 1 20 DG H1 1 23 DG O6 1.950 . 2.050 1.938 1.788 2.109 0.062 3 0 "[ . 1]" 1
50 1 20 DG H21 1 23 DG N7 1.990 . 2.090 1.916 1.860 2.044 0.030 5 0 "[ . 1]" 1
51 1 20 DG H22 1 22 DA N7 1.990 . 2.090 2.073 1.926 2.135 0.045 1 0 "[ . 1]" 1
52 1 20 DG N1 1 23 DG O6 2.950 2.850 3.050 2.897 2.786 3.047 0.064 3 0 "[ . 1]" 1
53 1 20 DG N2 1 22 DA N7 2.950 2.850 3.050 3.059 2.904 3.106 0.056 10 0 "[ . 1]" 1
54 1 20 DG N2 1 23 DG N7 2.950 2.850 3.050 2.816 2.730 2.859 0.120 9 0 "[ . 1]" 1
55 1 20 DG N3 1 22 DA H62 1.950 . 2.050 2.091 2.021 2.147 0.097 4 0 "[ . 1]" 1
56 1 20 DG N3 1 22 DA N6 2.950 2.850 3.050 3.002 2.810 3.063 0.040 7 0 "[ . 1]" 1
stop_
save_
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