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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374663 |
1eka   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1eka
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 93
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.317
_Distance_constraint_stats_list.Viol_max 0.091
_Distance_constraint_stats_list.Viol_rms 0.0138
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0397
_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 G 0.052 0.052 1 0 "[ ]"
1 2 A 0.008 0.008 1 0 "[ ]"
1 3 G 0.019 0.011 1 0 "[ ]"
1 4 U 0.011 0.011 1 0 "[ ]"
1 5 G 0.083 0.067 1 0 "[ ]"
1 6 C 0.016 0.016 1 0 "[ ]"
1 7 U 0.040 0.040 1 0 "[ ]"
1 8 C 0.123 0.091 1 0 "[ ]"
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 G H1' 1 1 G H2' . 2.102 3.152 2.723 2.723 2.723 . 0 0 "[ ]" 1
2 1 1 G H1' 1 1 G H3' . . 6.000 3.706 3.706 3.706 . 0 0 "[ ]" 1
3 1 1 G H1' 1 1 G H4' . 2.438 4.529 3.402 3.402 3.402 . 0 0 "[ ]" 1
4 1 1 G H1' 1 1 G H8 . 2.917 4.375 3.667 3.667 3.667 . 0 0 "[ ]" 1
5 1 1 G H2' 1 1 G H8 . 2.250 4.178 4.230 4.230 4.230 0.052 1 0 "[ ]" 1
6 1 1 G H2' 1 2 A H1' . . 6.000 3.971 3.971 3.971 . 0 0 "[ ]" 1
7 1 1 G H2' 1 2 A H8 . . 3.121 2.903 2.903 2.903 . 0 0 "[ ]" 1
8 1 1 G H3' 1 1 G H8 . . 6.000 3.093 3.093 3.093 . 0 0 "[ ]" 1
9 1 1 G H3' 1 2 A H8 . . 3.629 2.758 2.758 2.758 . 0 0 "[ ]" 1
10 1 1 G H5' 1 1 G H8 . 2.766 4.149 3.318 3.318 3.318 . 0 0 "[ ]" 1
11 1 2 A H1' 1 2 A H2 . 4.286 5.000 4.651 4.651 4.651 . 0 0 "[ ]" 1
12 1 2 A H1' 1 2 A H2' . 2.271 3.407 2.736 2.736 2.736 . 0 0 "[ ]" 1
13 1 2 A H1' 1 2 A H8 . 2.887 4.331 3.808 3.808 3.808 . 0 0 "[ ]" 1
14 1 2 A H1' 1 3 G H8 . 3.158 4.736 4.744 4.744 4.744 0.008 1 0 "[ ]" 1
15 1 2 A H2 1 3 G H1' . 2.537 3.806 3.490 3.490 3.490 . 0 0 "[ ]" 1
16 1 2 A H2' 1 2 A H8 . . 6.000 3.963 3.963 3.963 . 0 0 "[ ]" 1
17 1 2 A H2' 1 3 G H1' . 2.977 4.465 4.084 4.084 4.084 . 0 0 "[ ]" 1
18 1 2 A H2' 1 3 G H8 . . 4.000 2.144 2.144 2.144 . 0 0 "[ ]" 1
19 1 2 A H3' 1 2 A H8 . . 6.000 2.868 2.868 2.868 . 0 0 "[ ]" 1
20 1 2 A H3' 1 3 G H8 . . 6.000 3.354 3.354 3.354 . 0 0 "[ ]" 1
21 1 2 A H5' 1 2 A H8 . 2.730 4.095 4.077 4.077 4.077 . 0 0 "[ ]" 1
22 1 2 A H8 1 3 G H8 . 3.708 5.000 4.889 4.889 4.889 . 0 0 "[ ]" 1
23 1 3 G H1' 1 3 G H2' . 2.061 3.091 2.732 2.732 2.732 . 0 0 "[ ]" 1
24 1 3 G H1' 1 3 G H4' . 2.735 5.000 3.312 3.312 3.312 . 0 0 "[ ]" 1
25 1 3 G H1' 1 3 G H8 . 2.818 4.226 3.804 3.804 3.804 . 0 0 "[ ]" 1
26 1 3 G H1' 1 4 U H6 . 3.196 4.794 4.805 4.805 4.805 0.011 1 0 "[ ]" 1
27 1 3 G H2' 1 3 G H8 . 2.971 4.457 3.987 3.987 3.987 . 0 0 "[ ]" 1
28 1 3 G H2' 1 4 U H1' . 3.515 5.000 3.943 3.943 3.943 . 0 0 "[ ]" 1
29 1 3 G H2' 1 4 U H5 . 2.320 4.309 4.064 4.064 4.064 . 0 0 "[ ]" 1
30 1 3 G H2' 1 4 U H6 . . 3.991 2.251 2.251 2.251 . 0 0 "[ ]" 1
31 1 3 G H3' 1 3 G H8 . 2.432 3.648 2.996 2.996 2.996 . 0 0 "[ ]" 1
32 1 3 G H3' 1 4 U H5 . 2.700 6.000 3.642 3.642 3.642 . 0 0 "[ ]" 1
33 1 3 G H3' 1 4 U H6 . . 4.860 3.006 3.006 3.006 . 0 0 "[ ]" 1
34 1 3 G H5' 1 3 G H8 . 3.086 4.629 4.085 4.085 4.085 . 0 0 "[ ]" 1
35 1 3 G H8 1 4 U H5 . 3.560 5.000 3.972 3.972 3.972 . 0 0 "[ ]" 1
36 1 3 G H8 1 4 U H6 . 3.731 5.000 4.568 4.568 4.568 . 0 0 "[ ]" 1
37 1 4 U H1' 1 4 U H2' . . 3.500 2.773 2.773 2.773 . 0 0 "[ ]" 1
38 1 4 U H1' 1 4 U H3' . . 6.000 3.811 3.811 3.811 . 0 0 "[ ]" 1
39 1 4 U H1' 1 4 U H6 . 2.943 4.415 3.653 3.653 3.653 . 0 0 "[ ]" 1
40 1 4 U H1' 1 5 G H8 . 2.721 5.000 4.631 4.631 4.631 . 0 0 "[ ]" 1
41 1 4 U H2' 1 4 U H5 . 2.300 6.000 5.126 5.126 5.126 . 0 0 "[ ]" 1
42 1 4 U H2' 1 4 U H6 . . 4.767 3.758 3.758 3.758 . 0 0 "[ ]" 1
43 1 4 U H2' 1 5 G H8 . . 2.943 2.114 2.114 2.114 . 0 0 "[ ]" 1
44 1 4 U H3' 1 4 U H5 . . 6.000 4.655 4.655 4.655 . 0 0 "[ ]" 1
45 1 4 U H3' 1 4 U H6 . . 3.239 2.832 2.832 2.832 . 0 0 "[ ]" 1
46 1 4 U H5 1 4 U H6 . . 2.942 2.417 2.417 2.417 . 0 0 "[ ]" 1
47 1 4 U H5' 1 4 U H6 . 2.759 4.138 3.857 3.857 3.857 . 0 0 "[ ]" 1
48 1 5 G H1' 1 5 G H2' . 2.567 4.767 2.707 2.707 2.707 . 0 0 "[ ]" 1
49 1 5 G H1' 1 5 G H3' . 3.302 4.953 3.806 3.806 3.806 . 0 0 "[ ]" 1
50 1 5 G H1' 1 5 G H4' . 3.511 5.000 3.444 3.444 3.444 0.067 1 0 "[ ]" 1
51 1 5 G H1' 1 5 G H8 . 2.867 4.301 3.778 3.778 3.778 . 0 0 "[ ]" 1
52 1 5 G H1' 1 6 C H6 . 3.166 4.749 4.765 4.765 4.765 0.016 1 0 "[ ]" 1
53 1 5 G H2' 1 6 C H6 . . 3.409 2.228 2.228 2.228 . 0 0 "[ ]" 1
54 1 5 G H3' 1 5 G H8 . . 3.453 3.032 3.032 3.032 . 0 0 "[ ]" 1
55 1 5 G H3' 1 6 C H5 . 2.612 4.850 3.750 3.750 3.750 . 0 0 "[ ]" 1
56 1 5 G H3' 1 6 C H6 . . 3.428 3.231 3.231 3.231 . 0 0 "[ ]" 1
57 1 5 G H8 1 6 C H5 . 3.021 4.531 4.269 4.269 4.269 . 0 0 "[ ]" 1
58 1 6 C H1' 1 6 C H2' . . 3.455 2.750 2.750 2.750 . 0 0 "[ ]" 1
59 1 6 C H1' 1 6 C H3' . 2.737 5.000 3.811 3.811 3.811 . 0 0 "[ ]" 1
60 1 6 C H1' 1 6 C H4' . 2.760 4.140 3.267 3.267 3.267 . 0 0 "[ ]" 1
61 1 6 C H1' 1 6 C H6 . 2.913 4.370 3.639 3.639 3.639 . 0 0 "[ ]" 1
62 1 6 C H2' 1 6 C H6 . . 6.000 3.857 3.857 3.857 . 0 0 "[ ]" 1
63 1 6 C H2' 1 7 U H1' . 2.426 4.506 4.340 4.340 4.340 . 0 0 "[ ]" 1
64 1 6 C H2' 1 7 U H5 . 2.239 4.158 3.371 3.371 3.371 . 0 0 "[ ]" 1
65 1 6 C H2' 1 7 U H6 . . 2.673 2.206 2.206 2.206 . 0 0 "[ ]" 1
66 1 6 C H3' 1 6 C H6 . . 6.000 2.850 2.850 2.850 . 0 0 "[ ]" 1
67 1 6 C H3' 1 7 U H6 . 2.419 3.629 3.546 3.546 3.546 . 0 0 "[ ]" 1
68 1 6 C H5 1 6 C H6 . 2.057 3.085 2.409 2.409 2.409 . 0 0 "[ ]" 1
69 1 7 U H1' 1 7 U H2' . 2.001 3.001 2.754 2.754 2.754 . 0 0 "[ ]" 1
70 1 7 U H1' 1 7 U H3' . . 6.000 3.817 3.817 3.817 . 0 0 "[ ]" 1
71 1 7 U H1' 1 7 U H4' . . 6.000 3.248 3.248 3.248 . 0 0 "[ ]" 1
72 1 7 U H1' 1 7 U H6 . 2.806 4.209 3.665 3.665 3.665 . 0 0 "[ ]" 1
73 1 7 U H2' 1 7 U H6 . 2.823 4.235 3.686 3.686 3.686 . 0 0 "[ ]" 1
74 1 7 U H2' 1 8 C H1' . 3.733 5.000 4.255 4.255 4.255 . 0 0 "[ ]" 1
75 1 7 U H2' 1 8 C H5 . 2.651 3.977 3.615 3.615 3.615 . 0 0 "[ ]" 1
76 1 7 U H2' 1 8 C H6 . . 2.944 2.214 2.214 2.214 . 0 0 "[ ]" 1
77 1 7 U H3' 1 7 U H5 . . 6.000 4.675 4.675 4.675 . 0 0 "[ ]" 1
78 1 7 U H3' 1 7 U H6 . . 6.000 2.619 2.619 2.619 . 0 0 "[ ]" 1
79 1 7 U H3' 1 8 C H5 . 3.486 5.000 3.815 3.815 3.815 . 0 0 "[ ]" 1
80 1 7 U H3' 1 8 C H6 . . 3.576 3.394 3.394 3.394 . 0 0 "[ ]" 1
81 1 7 U H4' 1 7 U H6 . 2.716 4.074 4.114 4.114 4.114 0.040 1 0 "[ ]" 1
82 1 7 U H5 1 7 U H6 . . 2.913 2.427 2.427 2.427 . 0 0 "[ ]" 1
83 1 7 U H5' 1 7 U H6 . 2.809 4.213 3.819 3.819 3.819 . 0 0 "[ ]" 1
84 1 7 U H6 1 8 C H5 . 3.113 4.670 3.981 3.981 3.981 . 0 0 "[ ]" 1
85 1 8 C H1' 1 8 C H2' . 2.079 3.118 2.780 2.780 2.780 . 0 0 "[ ]" 1
86 1 8 C H1' 1 8 C H3' . 2.432 3.648 3.739 3.739 3.739 0.091 1 0 "[ ]" 1
87 1 8 C H1' 1 8 C H6 . 2.823 4.235 3.711 3.711 3.711 . 0 0 "[ ]" 1
88 1 8 C H2' 1 8 C H5 . 3.223 4.834 4.866 4.866 4.866 0.032 1 0 "[ ]" 1
89 1 8 C H2' 1 8 C H6 . 2.106 3.911 3.433 3.433 3.433 . 0 0 "[ ]" 1
90 1 8 C H3' 1 8 C H5 . 3.185 4.777 4.324 4.324 4.324 . 0 0 "[ ]" 1
91 1 8 C H3' 1 8 C H6 . . 3.070 2.339 2.339 2.339 . 0 0 "[ ]" 1
92 1 8 C H4' 1 8 C H6 . 2.262 4.201 4.163 4.163 4.163 . 0 0 "[ ]" 1
93 1 8 C H5 1 8 C H6 . . 2.853 2.408 2.408 2.408 . 0 0 "[ ]" 1
stop_
save_
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