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 |
|
|
443591 |
2kf8   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kf8
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 92
_Distance_constraint_stats_list.Viol_count 257
_Distance_constraint_stats_list.Viol_total 57.036
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0128
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.0222
_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 DG 0.751 0.061 8 0 "[ . 1]"
1 2 DG 0.909 0.069 1 0 "[ . 1]"
1 3 DG 0.449 0.049 9 0 "[ . 1]"
1 4 DT 0.224 0.050 5 0 "[ . 1]"
1 5 DT 0.126 0.042 8 0 "[ . 1]"
1 6 DA 0.637 0.087 5 0 "[ . 1]"
1 7 DG 1.558 0.087 5 0 "[ . 1]"
1 8 DG 0.964 0.067 8 0 "[ . 1]"
1 9 DG 0.626 0.038 5 0 "[ . 1]"
1 11 DT 0.162 0.038 5 0 "[ . 1]"
1 12 DA 0.000 0.000 . 0 "[ . 1]"
1 13 DG 0.250 0.030 9 0 "[ . 1]"
1 14 DG 1.130 0.061 8 0 "[ . 1]"
1 15 DG 0.764 0.062 4 0 "[ . 1]"
1 16 DT 0.031 0.024 10 0 "[ . 1]"
1 17 DT 0.031 0.024 10 0 "[ . 1]"
1 18 DA 0.427 0.049 9 0 "[ . 1]"
1 19 DG 0.823 0.062 4 0 "[ . 1]"
1 20 DG 1.263 0.060 4 0 "[ . 1]"
1 21 DG 0.214 0.026 5 0 "[ . 1]"
1 22 DT 0.069 0.048 5 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 1 DG H1 1 14 DG O6 1.950 . 2.050 1.866 1.823 1.977 0.027 5 0 "[ . 1]" 1
2 1 1 DG H21 1 14 DG N7 1.990 . 2.090 1.912 1.829 2.072 0.061 8 0 "[ . 1]" 1
3 1 1 DG N1 1 14 DG O6 2.950 2.850 3.050 2.844 2.803 2.970 0.047 6 0 "[ . 1]" 1
4 1 1 DG N2 1 14 DG N7 2.900 2.800 3.000 2.872 2.802 3.032 0.032 5 0 "[ . 1]" 1
5 1 1 DG N7 1 8 DG H21 1.990 . 2.090 1.879 1.859 1.945 0.031 3 0 "[ . 1]" 1
6 1 1 DG N7 1 8 DG N2 2.900 2.800 3.000 2.850 2.818 2.898 . 0 0 "[ . 1]" 1
7 1 1 DG O6 1 8 DG H1 1.950 . 2.050 1.882 1.817 1.988 0.033 10 0 "[ . 1]" 1
8 1 1 DG O6 1 8 DG N1 2.950 2.850 3.050 2.853 2.821 2.936 0.029 10 0 "[ . 1]" 1
9 1 2 DG H1 1 7 DG O6 1.950 . 2.050 1.847 1.824 1.892 0.026 7 0 "[ . 1]" 1
10 1 2 DG H21 1 7 DG N7 1.990 . 2.090 1.877 1.845 2.002 0.045 5 0 "[ . 1]" 1
11 1 2 DG N1 1 7 DG O6 2.950 2.850 3.050 2.832 2.781 2.887 0.069 1 0 "[ . 1]" 1
12 1 2 DG N2 1 7 DG N7 2.900 2.800 3.000 2.844 2.787 2.995 0.013 9 0 "[ . 1]" 1
13 1 2 DG N7 1 15 DG H21 1.990 . 2.090 1.972 1.864 2.085 0.026 5 0 "[ . 1]" 1
14 1 2 DG N7 1 15 DG N2 2.900 2.800 3.000 2.934 2.837 3.025 0.025 2 0 "[ . 1]" 1
15 1 2 DG O6 1 15 DG H1 1.950 . 2.050 1.870 1.816 1.962 0.034 2 0 "[ . 1]" 1
16 1 2 DG O6 1 15 DG N1 2.950 2.850 3.050 2.846 2.797 2.949 0.053 9 0 "[ . 1]" 1
17 1 3 DG H1 1 18 DA N1 1.990 . 2.190 1.908 1.758 2.030 0.032 7 0 "[ . 1]" 1
18 1 3 DG H1' 1 5 DT C7 4.800 3.600 7.700 4.148 3.704 4.511 . 0 0 "[ . 1]" 1
19 1 3 DG H1' 1 5 DT Q5' 4.800 3.600 7.200 5.373 4.816 6.248 . 0 0 "[ . 1]" 1
20 1 3 DG H1' 1 5 DT H6 4.800 3.600 7.200 4.715 4.044 5.191 . 0 0 "[ . 1]" 1
21 1 3 DG H2' 1 5 DT C7 4.800 3.600 7.700 4.376 3.584 5.104 0.016 2 0 "[ . 1]" 1
22 1 3 DG H2'' 1 5 DT C7 4.800 3.600 7.700 3.748 3.558 4.310 0.042 8 0 "[ . 1]" 1
23 1 3 DG H2'' 1 5 DT H6 4.800 3.600 7.200 5.069 4.541 5.582 . 0 0 "[ . 1]" 1
24 1 3 DG H3' 1 5 DT C7 4.800 3.600 7.700 6.422 5.851 7.125 . 0 0 "[ . 1]" 1
25 1 3 DG H8 1 5 DT C7 4.800 3.600 7.700 4.637 4.148 5.134 . 0 0 "[ . 1]" 1
26 1 3 DG N1 1 18 DA N1 2.900 2.700 3.100 2.895 2.743 3.038 . 0 0 "[ . 1]" 1
27 1 3 DG O6 1 18 DA H61 1.950 . 2.150 1.749 1.724 1.801 0.026 4 0 "[ . 1]" 1
28 1 3 DG O6 1 18 DA N6 2.950 2.750 3.150 2.726 2.701 2.741 0.049 9 0 "[ . 1]" 1
29 1 4 DT C7 1 6 DA H2 3.000 . 4.700 4.318 3.829 4.634 . 0 0 "[ . 1]" 1
30 1 4 DT H2' 1 6 DA H2 4.000 . 7.800 3.707 2.537 4.494 . 0 0 "[ . 1]" 1
31 1 4 DT H2'' 1 6 DA H2 4.800 3.600 7.200 3.636 3.550 4.175 0.050 5 0 "[ . 1]" 1
32 1 4 DT H3' 1 6 DA H2 4.800 3.600 7.200 5.795 4.737 6.713 . 0 0 "[ . 1]" 1
33 1 4 DT H6 1 6 DA H2 4.000 . 7.800 3.763 3.370 4.045 . 0 0 "[ . 1]" 1
34 1 5 DT H1' 1 18 DA H2 3.000 . 4.200 3.277 2.645 3.695 . 0 0 "[ . 1]" 1
35 1 5 DT H2' 1 18 DA H2 4.800 3.600 7.200 6.010 5.621 6.386 . 0 0 "[ . 1]" 1
36 1 5 DT H2'' 1 18 DA H2 4.800 3.600 7.200 5.434 4.715 5.956 . 0 0 "[ . 1]" 1
37 1 5 DT H3' 1 18 DA H2 4.800 3.600 7.200 6.696 5.818 7.223 0.023 8 0 "[ . 1]" 1
38 1 5 DT H6 1 18 DA H2 4.800 3.600 7.200 5.525 5.112 5.891 . 0 0 "[ . 1]" 1
39 1 6 DA H2 1 7 DG H8 4.800 3.600 7.200 3.747 3.513 5.139 0.087 5 0 "[ . 1]" 1
40 1 6 DA H8 1 18 DA H2 4.000 . 7.800 3.941 3.408 4.359 . 0 0 "[ . 1]" 1
41 1 7 DG H1 1 19 DG O6 1.950 . 2.050 1.841 1.821 1.885 0.029 1 0 "[ . 1]" 1
42 1 7 DG H1' 1 7 DG H8 3.000 . 4.200 2.590 2.576 2.601 . 0 0 "[ . 1]" 1
43 1 7 DG H21 1 19 DG N7 1.990 . 2.090 1.952 1.852 2.088 0.038 7 0 "[ . 1]" 1
44 1 7 DG H3' 1 7 DG H8 4.800 3.600 7.200 6.097 6.017 6.149 . 0 0 "[ . 1]" 1
45 1 7 DG H8 1 8 DG H1' 4.800 3.600 7.200 3.633 3.533 3.784 0.067 8 0 "[ . 1]" 1
46 1 7 DG H8 1 8 DG H3' 4.800 3.600 7.200 6.197 5.611 7.022 . 0 0 "[ . 1]" 1
47 1 7 DG H8 1 8 DG H8 4.800 3.600 7.200 4.691 4.241 5.377 . 0 0 "[ . 1]" 1
48 1 7 DG N1 1 19 DG O6 2.950 2.850 3.050 2.826 2.804 2.856 0.046 5 0 "[ . 1]" 1
49 1 7 DG N2 1 19 DG N7 2.900 2.800 3.000 2.903 2.841 2.981 . 0 0 "[ . 1]" 1
50 1 8 DG Q2' 1 11 DT C7 4.800 3.600 7.700 6.225 5.582 6.652 . 0 0 "[ . 1]" 1
51 1 8 DG N7 1 20 DG H21 1.990 . 2.090 1.908 1.845 2.096 0.045 2 0 "[ . 1]" 1
52 1 8 DG N7 1 20 DG N2 2.900 2.800 3.000 2.839 2.775 2.925 0.025 6 0 "[ . 1]" 1
53 1 8 DG O6 1 20 DG H1 1.950 . 2.050 1.847 1.815 1.916 0.035 7 0 "[ . 1]" 1
54 1 8 DG O6 1 20 DG N1 2.950 2.850 3.050 2.833 2.805 2.861 0.045 7 0 "[ . 1]" 1
55 1 9 DG H1 1 13 DG O6 1.950 . 2.150 2.036 1.730 2.179 0.029 4 0 "[ . 1]" 1
56 1 9 DG H1' 1 11 DT C7 4.800 3.600 7.700 4.490 3.976 5.193 . 0 0 "[ . 1]" 1
57 1 9 DG H1' 1 11 DT H6 4.800 3.600 7.200 5.098 4.740 5.357 . 0 0 "[ . 1]" 1
58 1 9 DG H2' 1 11 DT C7 3.000 . 4.700 3.439 2.658 3.868 . 0 0 "[ . 1]" 1
59 1 9 DG H2' 1 11 DT H6 4.800 3.600 7.200 5.451 4.446 6.082 . 0 0 "[ . 1]" 1
60 1 9 DG H2'' 1 11 DT C7 3.000 . 4.700 3.044 2.710 3.641 . 0 0 "[ . 1]" 1
61 1 9 DG H2'' 1 11 DT H6 4.800 3.600 7.200 4.498 3.912 4.964 . 0 0 "[ . 1]" 1
62 1 9 DG H3' 1 11 DT C7 4.800 3.600 7.700 5.280 4.598 5.743 . 0 0 "[ . 1]" 1
63 1 9 DG H8 1 11 DT C7 3.000 . 4.700 4.706 4.599 4.738 0.038 5 0 "[ . 1]" 1
64 1 9 DG N1 1 13 DG O6 2.950 2.750 3.150 3.010 2.720 3.179 0.030 9 0 "[ . 1]" 1
65 1 9 DG N7 1 21 DG H21 1.990 . 2.190 2.123 1.843 2.216 0.026 5 0 "[ . 1]" 1
66 1 9 DG N7 1 21 DG N2 2.900 2.700 3.100 2.935 2.814 3.107 0.007 6 0 "[ . 1]" 1
67 1 9 DG O6 1 21 DG H1 1.950 . 2.150 1.889 1.728 2.125 0.022 6 0 "[ . 1]" 1
68 1 9 DG O6 1 21 DG N1 2.950 2.750 3.150 2.838 2.728 3.114 0.022 8 0 "[ . 1]" 1
69 1 12 DA H2 1 22 DT C7 4.000 . 8.300 4.487 3.691 5.870 . 0 0 "[ . 1]" 1
70 1 14 DG H1 1 20 DG O6 1.950 . 2.050 1.880 1.813 2.061 0.037 1 0 "[ . 1]" 1
71 1 14 DG H21 1 20 DG N7 1.990 . 2.090 1.950 1.830 2.067 0.060 4 0 "[ . 1]" 1
72 1 14 DG N1 1 20 DG O6 2.950 2.850 3.050 2.850 2.801 2.986 0.049 7 0 "[ . 1]" 1
73 1 14 DG N2 1 20 DG N7 2.900 2.800 3.000 2.930 2.792 3.046 0.046 7 0 "[ . 1]" 1
74 1 15 DG H1' 1 18 DA H8 4.800 3.600 7.200 4.759 3.865 5.273 . 0 0 "[ . 1]" 1
75 1 15 DG H2' 1 18 DA H8 3.000 . 4.200 2.560 2.092 2.844 . 0 0 "[ . 1]" 1
76 1 15 DG H2'' 1 18 DA H8 3.000 . 4.200 3.193 2.555 3.629 . 0 0 "[ . 1]" 1
77 1 15 DG H3' 1 18 DA H8 4.800 3.600 7.200 4.511 3.713 4.999 . 0 0 "[ . 1]" 1
78 1 15 DG H8 1 18 DA H1' 4.800 3.600 7.200 4.329 3.572 5.072 0.028 6 0 "[ . 1]" 1
79 1 15 DG H8 1 18 DA H2' 3.000 . 4.200 3.380 2.772 4.128 . 0 0 "[ . 1]" 1
80 1 15 DG H8 1 18 DA H2'' 3.000 . 4.200 2.895 2.236 3.646 . 0 0 "[ . 1]" 1
81 1 15 DG H8 1 18 DA H3' 4.800 3.600 7.200 5.162 4.791 5.710 . 0 0 "[ . 1]" 1
82 1 15 DG H8 1 18 DA H8 3.000 . 4.200 3.559 3.152 4.122 . 0 0 "[ . 1]" 1
83 1 15 DG N7 1 19 DG H21 1.990 . 2.090 1.890 1.828 1.948 0.062 4 0 "[ . 1]" 1
84 1 15 DG N7 1 19 DG N2 2.900 2.800 3.000 2.865 2.804 2.924 . 0 0 "[ . 1]" 1
85 1 15 DG O6 1 19 DG H1 1.950 . 2.050 1.893 1.813 2.050 0.037 9 0 "[ . 1]" 1
86 1 15 DG O6 1 19 DG N1 2.950 2.850 3.050 2.879 2.817 3.015 0.033 9 0 "[ . 1]" 1
87 1 16 DT H2' 1 18 DA H8 4.800 3.600 7.200 4.326 3.844 5.039 . 0 0 "[ . 1]" 1
88 1 16 DT H2'' 1 17 DT C7 . 3.600 4.700 4.138 3.576 4.707 0.024 10 0 "[ . 1]" 1
89 1 16 DT H2'' 1 18 DA H8 4.800 3.600 7.200 5.073 3.960 6.219 . 0 0 "[ . 1]" 1
90 1 16 DT H3' 1 18 DA H8 4.800 3.600 7.200 4.702 3.649 6.055 . 0 0 "[ . 1]" 1
91 1 20 DG H2' 1 22 DT C7 4.800 3.600 7.700 7.261 6.542 7.748 0.048 5 0 "[ . 1]" 1
92 1 20 DG H2'' 1 22 DT C7 4.800 3.600 7.700 6.226 5.133 6.652 . 0 0 "[ . 1]" 1
stop_
save_
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