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 |
|
|
373294 |
1dsa   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dsa
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 100
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 21.584
_Distance_constraint_stats_list.Viol_max 0.042
_Distance_constraint_stats_list.Viol_rms 0.0037
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0200
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 DA 0.006 0.003 6 0 "[ . 1 . 2]"
1 3 DC 0.548 0.042 11 0 "[ . 1 . 2]"
1 4 DT 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 DA 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 DA 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 DT 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 DT 0.056 0.020 10 0 "[ . 1 . 2]"
1 9 DG 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 DA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 DC 0.000 0.000 . 0 "[ . 1 . 2]"
2 1 DG 0.000 0.000 . 0 "[ . 1 . 2]"
2 2 DT 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 DC 0.056 0.020 10 0 "[ . 1 . 2]"
2 4 DA 0.000 0.000 . 0 "[ . 1 . 2]"
2 5 DA 0.000 0.000 . 0 "[ . 1 . 2]"
2 6 DT 0.000 0.000 . 0 "[ . 1 . 2]"
2 7 DT 0.000 0.000 . 0 "[ . 1 . 2]"
2 8 DA 0.455 0.032 18 0 "[ . 1 . 2]"
2 9 DG 1.017 0.042 11 0 "[ . 1 . 2]"
2 10 DT 0.000 0.000 . 0 "[ . 1 . 2]"
2 11 DC 0.000 0.000 . 0 "[ . 1 . 2]"
3 1 DSA 0.020 0.011 13 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 DG H1 2 10 DT H3 . . 5.500 3.564 3.420 3.696 . 0 0 "[ . 1 . 2]" 1
2 1 1 DG H1 2 11 DC H41 . . 5.500 2.688 2.596 2.739 . 0 0 "[ . 1 . 2]" 1
3 1 1 DG H1 2 11 DC H42 . . 5.000 4.165 4.082 4.216 . 0 0 "[ . 1 . 2]" 1
4 1 1 DG H8 1 2 DA H8 . . 5.780 5.199 4.931 5.585 . 0 0 "[ . 1 . 2]" 1
5 1 2 DA H2 2 9 DG H1 . . 5.000 3.245 3.009 3.936 . 0 0 "[ . 1 . 2]" 1
6 1 2 DA H2 2 10 DT H3 . . 3.800 2.675 2.579 2.746 . 0 0 "[ . 1 . 2]" 1
7 1 2 DA H8 1 3 DC H5 . . 5.090 4.626 3.840 4.959 . 0 0 "[ . 1 . 2]" 1
8 1 2 DA H8 1 3 DC H6 . . 6.100 5.906 5.044 6.103 0.003 6 0 "[ . 1 . 2]" 1
9 1 3 DC H41 1 3 DC H42 . . 2.600 1.753 1.750 1.755 . 0 0 "[ . 1 . 2]" 1
10 1 3 DC H41 1 3 DC H5 . . 5.000 3.696 3.689 3.699 . 0 0 "[ . 1 . 2]" 1
11 1 3 DC H41 1 3 DC H6 . . 5.500 5.340 5.334 5.344 . 0 0 "[ . 1 . 2]" 1
12 1 3 DC H41 2 8 DA H61 . . 5.000 2.947 2.880 2.998 . 0 0 "[ . 1 . 2]" 1
13 1 3 DC H41 2 8 DA H62 . . 5.500 3.245 3.207 3.307 . 0 0 "[ . 1 . 2]" 1
14 1 3 DC H41 2 9 DG H1 . . 5.500 2.570 2.526 2.616 . 0 0 "[ . 1 . 2]" 1
15 1 3 DC H42 1 3 DC H5 . . 5.000 2.463 2.452 2.467 . 0 0 "[ . 1 . 2]" 1
16 1 3 DC H42 1 4 DT H3 . . 5.500 4.287 4.141 4.555 . 0 0 "[ . 1 . 2]" 1
17 1 3 DC H42 2 8 DA H61 . . 5.000 2.949 2.823 3.182 . 0 0 "[ . 1 . 2]" 1
18 1 3 DC H42 2 8 DA H62 . . 5.500 3.147 3.051 3.348 . 0 0 "[ . 1 . 2]" 1
19 1 3 DC H42 2 9 DG H1 . . 5.000 4.069 4.031 4.106 . 0 0 "[ . 1 . 2]" 1
20 1 3 DC H5 1 3 DC H6 . . 4.800 2.417 2.413 2.423 . 0 0 "[ . 1 . 2]" 1
21 1 3 DC H5 2 8 DA H61 . . 5.500 4.468 4.265 4.652 . 0 0 "[ . 1 . 2]" 1
22 1 3 DC H5 2 9 DG H1 . . 5.000 5.027 5.013 5.042 0.042 11 0 "[ . 1 . 2]" 1
23 1 4 DT H3 1 5 DA H2 . . 5.000 4.380 4.267 4.526 . 0 0 "[ . 1 . 2]" 1
24 1 4 DT H3 2 7 DT H3 . . 5.000 4.323 4.245 4.442 . 0 0 "[ . 1 . 2]" 1
25 1 4 DT H3 2 8 DA H2 . . 3.800 2.692 2.672 2.736 . 0 0 "[ . 1 . 2]" 1
26 1 4 DT H3 2 8 DA H61 . . 3.800 2.463 2.415 2.491 . 0 0 "[ . 1 . 2]" 1
27 1 4 DT H3 2 8 DA H62 . . 5.000 3.945 3.905 3.970 . 0 0 "[ . 1 . 2]" 1
28 1 4 DT H3 2 9 DG H1 . . 5.000 3.334 3.248 3.398 . 0 0 "[ . 1 . 2]" 1
29 1 4 DT H3 3 1 DSA H10 . . 5.000 4.549 4.503 4.591 . 0 0 "[ . 1 . 2]" 1
30 1 4 DT H3 3 1 DSA H3 . . 5.500 4.661 4.568 4.733 . 0 0 "[ . 1 . 2]" 1
31 1 5 DA H2 1 6 DA H2 . . 4.800 3.199 3.074 3.245 . 0 0 "[ . 1 . 2]" 1
32 1 5 DA H2 2 7 DT H3 . . 3.800 2.542 2.510 2.620 . 0 0 "[ . 1 . 2]" 1
33 1 5 DA H2 2 8 DA H2 . . 3.410 3.288 3.234 3.388 . 0 0 "[ . 1 . 2]" 1
34 1 5 DA H2 3 1 DSA H10 . . 2.800 2.315 2.272 2.361 . 0 0 "[ . 1 . 2]" 1
35 1 5 DA H2 3 1 DSA H3 . . 5.500 4.925 4.825 5.035 . 0 0 "[ . 1 . 2]" 1
36 1 5 DA H8 1 6 DA H8 . . 6.340 5.784 5.663 6.116 . 0 0 "[ . 1 . 2]" 1
37 1 6 DA H2 1 7 DT H3 . . 5.000 3.505 3.388 3.805 . 0 0 "[ . 1 . 2]" 1
38 1 6 DA H2 2 5 DA H2 . . 5.010 4.416 3.614 4.680 . 0 0 "[ . 1 . 2]" 1
39 1 6 DA H2 2 6 DT H3 . . 3.800 2.723 2.699 2.749 . 0 0 "[ . 1 . 2]" 1
40 1 6 DA H2 2 7 DT H3 . . 5.000 3.634 3.569 3.950 . 0 0 "[ . 1 . 2]" 1
41 1 6 DA H2 3 1 DSA H10 . . 5.920 5.002 4.806 5.063 . 0 0 "[ . 1 . 2]" 1
42 1 6 DA H8 1 7 DT H6 . . 7.260 5.272 5.127 5.402 . 0 0 "[ . 1 . 2]" 1
43 1 6 DA H8 3 1 DSA H10 . . 7.100 5.761 5.692 5.951 . 0 0 "[ . 1 . 2]" 1
44 1 7 DT H3 1 8 DT H3 . . 5.000 3.075 3.021 3.140 . 0 0 "[ . 1 . 2]" 1
45 1 7 DT H3 2 5 DA H2 . . 3.800 2.754 2.656 2.791 . 0 0 "[ . 1 . 2]" 1
46 1 7 DT H3 2 6 DT H3 . . 5.000 3.775 3.682 4.349 . 0 0 "[ . 1 . 2]" 1
47 1 8 DT H3 1 9 DG H1 . . 5.000 3.775 3.636 4.131 . 0 0 "[ . 1 . 2]" 1
48 1 8 DT H3 2 3 DC H41 . . 5.000 3.590 3.470 3.773 . 0 0 "[ . 1 . 2]" 1
49 1 8 DT H3 2 3 DC H42 . . 5.000 4.938 4.836 5.020 0.020 10 0 "[ . 1 . 2]" 1
50 1 8 DT H3 2 4 DA H2 . . 3.800 2.764 2.721 2.842 . 0 0 "[ . 1 . 2]" 1
51 1 8 DT H3 2 5 DA H2 . . 5.000 3.383 3.263 3.677 . 0 0 "[ . 1 . 2]" 1
52 1 8 DT H6 1 9 DG H8 . . 5.850 4.424 4.087 4.676 . 0 0 "[ . 1 . 2]" 1
53 1 9 DG H1 1 10 DA H2 . . 5.000 3.455 3.349 3.767 . 0 0 "[ . 1 . 2]" 1
54 1 9 DG H1 2 2 DT H3 . . 5.500 3.477 3.340 3.576 . 0 0 "[ . 1 . 2]" 1
55 1 9 DG H1 2 3 DC H41 . . 5.500 2.791 2.760 2.830 . 0 0 "[ . 1 . 2]" 1
56 1 9 DG H1 2 3 DC H42 . . 5.000 4.253 4.228 4.290 . 0 0 "[ . 1 . 2]" 1
57 1 9 DG H1 2 4 DA H2 . . 5.000 3.677 3.528 3.965 . 0 0 "[ . 1 . 2]" 1
58 1 9 DG H8 1 10 DA H8 . . 5.500 4.684 4.464 4.920 . 0 0 "[ . 1 . 2]" 1
59 1 10 DA H2 2 2 DT H3 . . 3.800 2.771 2.736 2.801 . 0 0 "[ . 1 . 2]" 1
60 1 10 DA H8 1 11 DC H5 . . 4.480 3.444 3.268 3.587 . 0 0 "[ . 1 . 2]" 1
61 1 10 DA H8 1 11 DC H6 . . 5.950 4.490 4.095 4.674 . 0 0 "[ . 1 . 2]" 1
62 1 11 DC H41 1 11 DC H42 . . 2.600 1.755 1.754 1.756 . 0 0 "[ . 1 . 2]" 1
63 1 11 DC H41 1 11 DC H5 . . 3.800 3.713 3.710 3.720 . 0 0 "[ . 1 . 2]" 1
64 1 11 DC H41 1 11 DC H6 . . 5.500 5.357 5.355 5.363 . 0 0 "[ . 1 . 2]" 1
65 1 11 DC H41 2 1 DG H1 . . 5.500 2.718 2.647 2.738 . 0 0 "[ . 1 . 2]" 1
66 1 11 DC H42 1 11 DC H5 . . 3.800 2.475 2.470 2.486 . 0 0 "[ . 1 . 2]" 1
67 1 11 DC H42 2 1 DG H1 . . 5.000 4.203 4.132 4.221 . 0 0 "[ . 1 . 2]" 1
68 1 11 DC H5 1 11 DC H6 . . 2.800 2.427 2.414 2.432 . 0 0 "[ . 1 . 2]" 1
69 2 1 DG H1 2 2 DT H3 . . 5.500 3.324 3.171 3.761 . 0 0 "[ . 1 . 2]" 1
70 2 2 DT H3 2 3 DC H41 . . 5.500 3.648 3.587 3.791 . 0 0 "[ . 1 . 2]" 1
71 2 2 DT H6 2 3 DC H5 . . 5.570 3.698 3.570 3.873 . 0 0 "[ . 1 . 2]" 1
72 2 3 DC H41 2 3 DC H42 . . 2.600 1.750 1.747 1.752 . 0 0 "[ . 1 . 2]" 1
73 2 3 DC H41 2 3 DC H5 . . 5.000 3.709 3.706 3.713 . 0 0 "[ . 1 . 2]" 1
74 2 3 DC H41 2 3 DC H6 . . 5.500 5.355 5.348 5.360 . 0 0 "[ . 1 . 2]" 1
75 2 3 DC H42 2 3 DC H5 . . 5.000 2.476 2.470 2.486 . 0 0 "[ . 1 . 2]" 1
76 2 3 DC H5 2 3 DC H6 . . 4.800 2.415 2.408 2.418 . 0 0 "[ . 1 . 2]" 1
77 2 4 DA H2 2 5 DA H2 . . 4.570 3.773 3.687 3.860 . 0 0 "[ . 1 . 2]" 1
78 2 4 DA H8 2 5 DA H8 . . 5.500 4.716 4.579 4.868 . 0 0 "[ . 1 . 2]" 1
79 2 5 DA H2 2 6 DT H3 . . 5.000 4.119 3.359 4.370 . 0 0 "[ . 1 . 2]" 1
80 2 5 DA H8 2 6 DT H6 . . 8.890 4.968 4.719 6.107 . 0 0 "[ . 1 . 2]" 1
81 2 6 DT H3 2 7 DT H3 . . 5.000 3.030 2.992 3.110 . 0 0 "[ . 1 . 2]" 1
82 2 7 DT H3 2 8 DA H2 . . 5.500 4.473 4.410 4.572 . 0 0 "[ . 1 . 2]" 1
83 2 7 DT H3 2 8 DA H61 . . 5.500 3.755 3.691 3.831 . 0 0 "[ . 1 . 2]" 1
84 2 7 DT H3 2 8 DA H62 . . 5.500 3.763 3.678 3.857 . 0 0 "[ . 1 . 2]" 1
85 2 7 DT H3 3 1 DSA H10 . . 5.500 4.512 4.435 4.551 . 0 0 "[ . 1 . 2]" 1
86 2 8 DA H2 2 8 DA H61 . . 5.500 4.424 4.416 4.433 . 0 0 "[ . 1 . 2]" 1
87 2 8 DA H2 3 1 DSA H10 . . 3.080 2.223 2.208 2.252 . 0 0 "[ . 1 . 2]" 1
88 2 8 DA H2 3 1 DSA H3 . . 4.360 2.560 2.471 2.610 . 0 0 "[ . 1 . 2]" 1
89 2 8 DA H61 2 9 DG H1 . . 5.500 4.515 4.392 4.654 . 0 0 "[ . 1 . 2]" 1
90 2 8 DA H62 2 8 DA H8 . . 5.500 4.725 4.707 4.739 . 0 0 "[ . 1 . 2]" 1
91 2 8 DA H8 2 9 DG H8 . . 5.540 5.563 5.549 5.572 0.032 18 0 "[ . 1 . 2]" 1
92 2 9 DG H1 2 10 DT H3 . . 5.500 3.743 3.472 3.880 . 0 0 "[ . 1 . 2]" 1
93 2 9 DG H1 3 1 DSA H10 . . 6.000 5.961 5.906 6.011 0.011 13 0 "[ . 1 . 2]" 1
94 2 9 DG H8 2 10 DT H6 . . 5.970 4.598 4.388 4.783 . 0 0 "[ . 1 . 2]" 1
95 2 10 DT H6 2 11 DC H5 . . 5.750 3.960 3.620 4.388 . 0 0 "[ . 1 . 2]" 1
96 2 11 DC H41 2 11 DC H42 . . 2.600 1.753 1.752 1.755 . 0 0 "[ . 1 . 2]" 1
97 2 11 DC H41 2 11 DC H5 . . 5.000 3.707 3.701 3.714 . 0 0 "[ . 1 . 2]" 1
98 2 11 DC H42 2 11 DC H5 . . 5.500 2.471 2.466 2.477 . 0 0 "[ . 1 . 2]" 1
99 2 11 DC H5 2 11 DC H6 . . 4.800 2.414 2.411 2.416 . 0 0 "[ . 1 . 2]" 1
100 3 1 DSA H10 3 1 DSA H3 . . 4.190 2.915 2.892 2.958 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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