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 |
|
|
385395 |
1l1v   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1l1v
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 84
_Distance_constraint_stats_list.Viol_count 74
_Distance_constraint_stats_list.Viol_total 49.923
_Distance_constraint_stats_list.Viol_max 0.564
_Distance_constraint_stats_list.Viol_rms 0.0598
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0165
_Distance_constraint_stats_list.Viol_average_violations_only 0.1124
_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 0.387 0.182 5 0 "[ . ]"
1 2 DT 2.791 0.492 3 0 "[ . ]"
1 3 DC 4.312 0.564 2 1 "[ + . ]"
1 4 DA 0.576 0.078 2 0 "[ . ]"
1 5 DC 0.482 0.145 2 0 "[ . ]"
1 6 DC 0.818 0.145 2 0 "[ . ]"
1 7 DG 1.141 0.141 5 0 "[ . ]"
1 8 DA 1.020 0.231 2 0 "[ . ]"
1 9 DC 1.907 0.407 2 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 6 DC H5 1 7 DG H1 . 3.000 6.000 3.862 3.707 3.916 . 0 0 "[ . ]" 1
2 1 3 DC H41 1 4 DA H2 . . 5.000 3.113 2.996 3.265 . 0 0 "[ . ]" 1
3 1 3 DC H42 1 4 DA H2 . 3.000 6.000 3.566 3.466 3.923 . 0 0 "[ . ]" 1
4 1 8 DA H2 1 9 DC H41 . 3.000 6.000 4.910 4.412 5.152 . 0 0 "[ . ]" 1
5 1 8 DA H2 1 9 DC H42 . . 5.000 3.913 3.324 4.107 . 0 0 "[ . ]" 1
6 1 8 DA H8 1 9 DC H6 10.000 5.000 10.000 7.830 7.460 8.164 . 0 0 "[ . ]" 1
7 1 7 DG H8 1 8 DA H8 5.000 3.000 5.000 4.996 4.928 5.064 0.064 5 0 "[ . ]" 1
8 1 6 DC H6 1 7 DG H8 6.000 4.000 6.000 4.290 4.194 4.367 . 0 0 "[ . ]" 1
9 1 5 DC H6 1 6 DC H6 10.000 5.000 10.000 7.480 7.392 7.556 . 0 0 "[ . ]" 1
10 1 4 DA H8 1 5 DC H6 5.000 3.000 5.000 4.852 4.544 5.008 0.008 3 0 "[ . ]" 1
11 1 4 DA H8 1 5 DC O2 5.000 3.000 5.000 5.054 5.043 5.063 0.063 2 0 "[ . ]" 1
12 1 3 DC H6 1 4 DA H8 6.000 4.000 6.000 5.108 4.933 5.321 . 0 0 "[ . ]" 1
13 1 1 DG H8 1 2 DT H6 5.000 3.000 5.000 3.994 3.702 4.286 . 0 0 "[ . ]" 1
14 1 4 DA H8 1 5 DC H5 5.000 3.000 5.000 4.160 3.849 4.287 . 0 0 "[ . ]" 1
15 1 5 DC H6 1 6 DC H5 10.000 5.000 10.000 7.341 7.219 7.557 . 0 0 "[ . ]" 1
16 1 8 DA H8 1 9 DC H5 10.000 5.000 10.000 7.672 7.120 7.945 . 0 0 "[ . ]" 1
17 1 9 DC H1' 1 9 DC H6 5.000 3.000 5.000 3.744 3.725 3.757 . 0 0 "[ . ]" 1
18 1 8 DA H1' 1 9 DC H6 5.000 3.000 5.000 4.061 3.726 4.404 . 0 0 "[ . ]" 1
19 1 8 DA H1' 1 8 DA H8 5.000 3.000 5.000 3.920 3.892 3.974 . 0 0 "[ . ]" 1
20 1 7 DG H1' 1 8 DA H8 10.000 5.000 10.000 6.047 5.964 6.108 . 0 0 "[ . ]" 1
21 1 7 DG H1' 1 7 DG H8 5.000 3.000 5.000 3.903 3.890 3.919 . 0 0 "[ . ]" 1
22 1 6 DC H1' 1 7 DG H8 10.000 5.000 10.000 7.434 7.414 7.457 . 0 0 "[ . ]" 1
23 1 6 DC H1' 1 6 DC H6 5.000 3.000 5.000 3.733 3.721 3.747 . 0 0 "[ . ]" 1
24 1 5 DC H1' 1 6 DC H6 10.000 5.000 10.000 5.531 5.000 5.668 0.000 2 0 "[ . ]" 1
25 1 5 DC H1' 1 5 DC H6 5.000 3.000 5.000 3.704 3.701 3.707 . 0 0 "[ . ]" 1
26 1 4 DA H1' 1 5 DC H6 5.000 3.000 5.000 3.682 3.622 3.727 . 0 0 "[ . ]" 1
27 1 4 DA H1' 1 4 DA H8 5.000 3.000 5.000 3.814 3.778 3.842 . 0 0 "[ . ]" 1
28 1 3 DC H1' 1 4 DA H8 10.000 5.000 10.000 6.539 5.947 6.707 . 0 0 "[ . ]" 1
29 1 3 DC H1' 1 3 DC H6 5.000 3.000 5.000 3.700 3.664 3.739 . 0 0 "[ . ]" 1
30 1 2 DT H1' 1 3 DC H6 5.000 3.000 5.000 3.027 2.518 3.165 0.482 5 0 "[ . ]" 1
31 1 2 DT H1' 1 2 DT H6 5.000 3.000 5.000 3.696 3.675 3.720 . 0 0 "[ . ]" 1
32 1 1 DG H1' 1 2 DT H6 6.000 4.000 6.000 5.574 5.309 5.697 . 0 0 "[ . ]" 1
33 1 1 DG H1' 1 1 DG H8 5.000 3.000 5.000 3.900 3.884 3.910 . 0 0 "[ . ]" 1
34 1 3 DC H3' 1 4 DA H8 5.000 3.000 5.000 4.044 3.791 4.342 . 0 0 "[ . ]" 1
35 1 1 DG H3' 1 2 DT H6 5.000 . 5.000 2.967 2.848 3.118 . 0 0 "[ . ]" 1
36 1 7 DG H3' 1 8 DA H8 5.000 . 5.000 2.600 2.519 2.657 . 0 0 "[ . ]" 1
37 1 8 DA H3' 1 9 DC H6 6.000 4.000 6.000 5.870 5.415 6.135 0.135 2 0 "[ . ]" 1
38 1 2 DT H3' 1 3 DC H6 6.000 4.000 6.000 5.767 5.393 6.116 0.116 5 0 "[ . ]" 1
39 1 8 DA H4' 1 9 DC H6 5.000 3.000 5.000 4.131 3.786 4.320 . 0 0 "[ . ]" 1
40 1 2 DT H4' 1 3 DC H6 5.000 3.000 5.000 4.328 3.751 5.080 0.080 5 0 "[ . ]" 1
41 1 1 DG H2'' 1 1 DG H8 5.000 3.000 5.000 3.884 3.820 4.029 . 0 0 "[ . ]" 1
42 1 1 DG H2' 1 1 DG H8 4.000 . 4.000 2.397 2.354 2.507 . 0 0 "[ . ]" 1
43 1 1 DG H2'' 1 2 DT H6 5.000 3.000 5.000 3.769 3.330 3.932 . 0 0 "[ . ]" 1
44 1 1 DG H2' 1 2 DT H6 4.000 . 4.000 2.642 2.487 2.751 . 0 0 "[ . ]" 1
45 1 2 DT H2'' 1 2 DT H6 5.000 3.000 5.000 4.120 4.056 4.180 . 0 0 "[ . ]" 1
46 1 2 DT H2' 1 2 DT H6 4.000 . 4.000 2.805 2.701 2.940 . 0 0 "[ . ]" 1
47 1 2 DT H2'' 1 3 DC H6 5.000 3.000 5.000 3.278 2.803 4.380 0.197 3 0 "[ . ]" 1
48 1 2 DT H2' 1 3 DC H6 10.000 5.000 10.000 4.862 4.508 5.437 0.492 3 0 "[ . ]" 1
49 1 3 DC H2' 1 3 DC H6 5.000 3.000 5.000 2.793 2.436 2.889 0.564 2 1 "[ + . ]" 1
50 1 3 DC H2'' 1 3 DC H6 4.000 . 4.000 4.057 3.827 4.150 0.150 5 0 "[ . ]" 1
51 1 3 DC H2' 1 4 DA H8 5.000 3.000 5.000 3.667 3.360 3.808 . 0 0 "[ . ]" 1
52 1 3 DC H2'' 1 4 DA H8 5.000 3.000 5.000 4.798 3.640 5.043 0.043 1 0 "[ . ]" 1
53 1 4 DA H2'' 1 4 DA H8 5.000 3.000 5.000 3.136 2.922 3.319 0.078 2 0 "[ . ]" 1
54 1 4 DA H2' 1 4 DA H8 4.000 . 4.000 2.258 2.222 2.304 . 0 0 "[ . ]" 1
55 1 4 DA H2'' 1 5 DC H6 4.000 . 4.000 2.634 2.455 3.227 . 0 0 "[ . ]" 1
56 1 4 DA H2' 1 5 DC H6 5.000 3.000 5.000 4.321 4.106 4.904 . 0 0 "[ . ]" 1
57 1 5 DC H2'' 1 5 DC H6 5.000 3.000 5.000 3.635 3.501 4.046 . 0 0 "[ . ]" 1
58 1 5 DC H2' 1 5 DC H6 4.000 . 4.000 2.303 2.132 2.978 . 0 0 "[ . ]" 1
59 1 5 DC H2'' 1 6 DC H6 10.000 5.000 10.000 5.876 4.855 6.100 0.145 2 0 "[ . ]" 1
60 1 5 DC H2' 1 6 DC H6 10.000 5.000 10.000 6.270 6.205 6.488 . 0 0 "[ . ]" 1
61 1 6 DC H2'' 1 6 DC H6 5.000 3.000 5.000 3.956 3.937 3.976 . 0 0 "[ . ]" 1
62 1 6 DC H2' 1 6 DC H6 4.000 . 4.000 2.672 2.632 2.703 . 0 0 "[ . ]" 1
63 1 6 DC H2'' 1 7 DG H8 10.000 5.000 10.000 6.478 6.434 6.506 . 0 0 "[ . ]" 1
64 1 6 DC H2' 1 7 DG H8 10.000 5.000 10.000 4.888 4.859 4.902 0.141 5 0 "[ . ]" 1
65 1 7 DG H2'' 1 7 DG H8 5.000 3.000 5.000 3.515 3.490 3.526 . 0 0 "[ . ]" 1
66 1 7 DG H2' 1 7 DG H8 4.000 . 4.000 2.177 2.165 2.195 . 0 0 "[ . ]" 1
67 1 7 DG H2'' 1 8 DA H8 6.000 4.000 6.000 4.271 4.135 4.397 . 0 0 "[ . ]" 1
68 1 7 DG H2' 1 8 DA H8 5.000 3.500 5.000 3.446 3.419 3.481 0.081 2 0 "[ . ]" 1
69 1 8 DA H2'' 1 8 DA H8 5.000 3.000 5.000 3.583 3.338 4.091 . 0 0 "[ . ]" 1
70 1 8 DA H2' 1 8 DA H8 4.000 . 4.000 2.262 2.154 2.672 . 0 0 "[ . ]" 1
71 1 8 DA H2'' 1 9 DC H6 10.000 5.000 10.000 5.181 4.769 5.601 0.231 2 0 "[ . ]" 1
72 1 8 DA H2' 1 9 DC H6 10.000 5.000 10.000 6.327 6.009 6.563 . 0 0 "[ . ]" 1
73 1 9 DC H2' 1 9 DC H6 5.000 3.000 5.000 2.920 2.593 3.176 0.407 2 0 "[ . ]" 1
74 1 9 DC H2'' 1 9 DC H6 4.000 . 4.000 4.064 3.896 4.182 0.182 5 0 "[ . ]" 1
75 1 1 DG H8 1 2 DT C7 3.000 . 3.000 2.882 2.631 3.112 0.112 4 0 "[ . ]" 1
76 1 1 DG H2'' 1 2 DT C7 6.000 4.000 6.000 4.935 4.527 5.176 . 0 0 "[ . ]" 1
77 1 1 DG H2' 1 2 DT C7 5.000 3.000 5.000 3.227 2.818 3.443 0.182 5 0 "[ . ]" 1
78 1 1 DG H3' 1 2 DT C7 5.000 3.000 5.000 3.344 3.041 3.536 . 0 0 "[ . ]" 1
79 1 1 DG H5' 1 2 DT C7 6.000 4.000 6.000 5.181 4.811 5.846 . 0 0 "[ . ]" 1
80 1 1 DG H5'' 1 2 DT C7 5.000 3.000 5.000 3.960 3.454 4.943 . 0 0 "[ . ]" 1
81 1 1 DG H4' 1 2 DT H6 10.000 5.000 10.000 5.743 5.619 5.820 . 0 0 "[ . ]" 1
82 1 3 DC H5 1 4 DA H2 5.000 3.000 5.000 4.435 4.245 4.783 . 0 0 "[ . ]" 1
83 1 4 DA H2 1 6 DC H5 5.000 . 5.000 2.669 2.570 2.784 . 0 0 "[ . ]" 1
84 1 4 DA H2 1 5 DC H1' 5.000 3.000 5.000 3.974 3.518 4.147 . 0 0 "[ . ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 0.000 0.000 . 0 "[ . ]"
1 3 DC 0.000 0.000 . 0 "[ . ]"
1 7 DG 0.000 0.000 . 0 "[ . ]"
1 9 DC 0.000 0.000 . 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 DG O6 1 9 DC H41 . . 2.100 1.980 1.954 2.001 . 0 0 "[ . ]" 2
2 1 1 DG H1 1 9 DC N3 . . 2.100 1.926 1.918 1.940 . 0 0 "[ . ]" 2
3 1 1 DG H21 1 9 DC O2 . . 2.100 2.016 2.012 2.021 . 0 0 "[ . ]" 2
4 1 3 DC H41 1 7 DG O6 . . 2.100 1.924 1.902 1.947 . 0 0 "[ . ]" 2
5 1 3 DC N3 1 7 DG H1 . . 2.100 1.994 1.974 2.007 . 0 0 "[ . ]" 2
6 1 3 DC O2 1 7 DG H21 . . 2.100 2.025 2.013 2.034 . 0 0 "[ . ]" 2
stop_
save_
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