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 |
|
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393879 |
1qxq   |
5938 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qxq
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 106
_Distance_constraint_stats_list.Viol_count 372
_Distance_constraint_stats_list.Viol_total 290.792
_Distance_constraint_stats_list.Viol_max 0.883
_Distance_constraint_stats_list.Viol_rms 0.0624
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0191
_Distance_constraint_stats_list.Viol_average_violations_only 0.0651
_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 ILE 4.485 0.883 12 5 "[ **- 1*+]"
1 2 LEU 5.203 0.883 12 5 "[ **- 1*+]"
1 3 LYS 0.904 0.056 12 0 "[ . 1 ]"
1 4 LYS 4.896 0.302 12 0 "[ . 1 ]"
1 5 TRP 3.150 0.175 7 0 "[ . 1 ]"
1 6 PRO 0.594 0.054 8 0 "[ . 1 ]"
1 7 TRP 1.406 0.068 1 0 "[ . 1 ]"
1 8 TRP 3.525 0.243 5 0 "[ . 1 ]"
1 9 PRO 2.264 0.119 2 0 "[ . 1 ]"
1 10 TRP 5.963 0.119 2 0 "[ . 1 ]"
1 11 ARG 6.103 0.243 5 0 "[ . 1 ]"
1 12 ARG 1.522 0.099 12 0 "[ . 1 ]"
1 13 LYS 0.000 0.000 . 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 ILE HA 1 2 LEU H 2.500 . 2.900 2.373 2.209 2.495 . 0 0 "[ . 1 ]" 1
2 1 1 ILE HB 1 2 LEU H 3.200 2.600 3.800 3.374 2.807 3.813 0.013 10 0 "[ . 1 ]" 1
3 1 1 ILE QG 1 2 LEU H 4.200 2.700 5.700 2.741 1.817 3.704 0.883 12 5 "[ **- 1*+]" 1
4 1 2 LEU H 1 2 LEU HA 2.800 2.300 3.300 2.604 2.364 2.866 . 0 0 "[ . 1 ]" 1
5 1 2 LEU H 1 3 LYS H 3.000 2.400 3.500 3.513 3.506 3.521 0.021 4 0 "[ . 1 ]" 1
6 1 2 LEU HA 1 3 LYS H 1.800 . 2.200 2.247 2.238 2.256 0.056 12 0 "[ . 1 ]" 1
7 1 2 LEU MD1 1 3 LYS H 5.000 2.500 7.500 4.724 3.554 5.291 . 0 0 "[ . 1 ]" 1
8 1 3 LYS H 1 3 LYS HA 2.400 . 2.900 2.713 2.362 2.909 0.009 2 0 "[ . 1 ]" 1
9 1 3 LYS H 1 3 LYS HG2 2.700 2.200 3.200 2.763 2.390 3.048 . 0 0 "[ . 1 ]" 1
10 1 3 LYS H 1 3 LYS HG3 2.700 2.200 3.200 2.899 2.597 3.170 . 0 0 "[ . 1 ]" 1
11 1 3 LYS H 1 4 LYS H 2.400 . 2.900 2.850 2.726 2.918 0.018 4 0 "[ . 1 ]" 1
12 1 3 LYS HA 1 4 LYS H 2.100 . 2.600 2.579 2.494 2.635 0.035 7 0 "[ . 1 ]" 1
13 1 4 LYS H 1 4 LYS HA 2.500 . 3.000 2.780 2.355 2.994 . 0 0 "[ . 1 ]" 1
14 1 4 LYS H 1 4 LYS HB2 2.600 . 3.400 2.817 2.374 3.649 0.249 10 0 "[ . 1 ]" 1
15 1 4 LYS H 1 4 LYS HB3 2.600 . 3.400 3.337 2.535 3.702 0.302 12 0 "[ . 1 ]" 1
16 1 4 LYS H 1 4 LYS QG 3.200 2.200 4.200 3.446 1.899 3.891 0.301 12 0 "[ . 1 ]" 1
17 1 4 LYS H 1 5 TRP H 2.700 2.100 3.200 3.236 3.207 3.314 0.114 5 0 "[ . 1 ]" 1
18 1 4 LYS HA 1 5 TRP H 1.900 . 2.400 2.499 2.420 2.545 0.145 10 0 "[ . 1 ]" 1
19 1 4 LYS HA 1 5 TRP HD1 3.600 2.500 4.700 4.081 3.918 4.372 . 0 0 "[ . 1 ]" 1
20 1 4 LYS HB2 1 5 TRP H 3.200 . 4.400 4.485 4.335 4.575 0.175 7 0 "[ . 1 ]" 1
21 1 4 LYS HB3 1 5 TRP H 3.200 . 4.400 4.337 4.265 4.531 0.131 10 0 "[ . 1 ]" 1
22 1 4 LYS QG 1 5 TRP H 4.000 2.600 5.500 4.215 3.719 4.549 . 0 0 "[ . 1 ]" 1
23 1 5 TRP H 1 5 TRP HA 2.600 2.100 3.100 2.371 2.367 2.382 . 0 0 "[ . 1 ]" 1
24 1 5 TRP H 1 5 TRP QB 2.500 . 3.500 3.050 2.993 3.070 . 0 0 "[ . 1 ]" 1
25 1 5 TRP H 1 5 TRP HD1 3.100 2.100 4.100 3.859 3.774 3.954 . 0 0 "[ . 1 ]" 1
26 1 5 TRP H 1 5 TRP HE3 3.700 2.500 4.900 4.830 4.542 4.907 0.007 2 0 "[ . 1 ]" 1
27 1 5 TRP H 1 6 PRO HD2 3.300 2.600 4.000 3.952 3.831 4.007 0.007 12 0 "[ . 1 ]" 1
28 1 5 TRP H 1 6 PRO HD3 3.300 2.600 4.000 3.249 3.136 3.309 . 0 0 "[ . 1 ]" 1
29 1 5 TRP HA 1 5 TRP HD1 3.100 . 4.200 4.197 4.158 4.312 0.112 8 0 "[ . 1 ]" 1
30 1 5 TRP HA 1 5 TRP HE3 2.700 . 3.600 2.551 2.266 2.626 . 0 0 "[ . 1 ]" 1
31 1 5 TRP HA 1 6 PRO HD2 2.400 . 2.900 1.998 1.978 2.025 . 0 0 "[ . 1 ]" 1
32 1 5 TRP HA 1 6 PRO HD3 2.400 . 2.900 2.458 2.412 2.573 . 0 0 "[ . 1 ]" 1
33 1 5 TRP QB 1 5 TRP HD1 2.800 . 3.800 2.493 2.487 2.496 . 0 0 "[ . 1 ]" 1
34 1 5 TRP QB 1 5 TRP HE3 2.500 . 3.500 2.863 2.839 2.947 . 0 0 "[ . 1 ]" 1
35 1 5 TRP QB 1 7 TRP H 3.300 2.200 4.400 3.876 3.846 3.913 . 0 0 "[ . 1 ]" 1
36 1 5 TRP HD1 1 6 PRO HD3 4.600 2.600 6.600 6.437 6.388 6.580 . 0 0 "[ . 1 ]" 1
37 1 5 TRP HE3 1 6 PRO HD2 3.200 2.100 4.300 2.611 2.404 2.734 . 0 0 "[ . 1 ]" 1
38 1 5 TRP HE3 1 6 PRO HD3 3.200 2.100 4.300 4.209 4.035 4.302 0.002 5 0 "[ . 1 ]" 1
39 1 6 PRO HA 1 7 TRP H 2.300 . 2.800 2.407 2.399 2.416 . 0 0 "[ . 1 ]" 1
40 1 6 PRO HB2 1 7 TRP H 3.400 2.300 4.500 4.239 4.233 4.249 . 0 0 "[ . 1 ]" 1
41 1 6 PRO HB3 1 7 TRP H 3.400 2.300 4.500 4.548 4.543 4.554 0.054 8 0 "[ . 1 ]" 1
42 1 6 PRO HD2 1 7 TRP H 3.600 2.200 5.000 4.900 4.870 4.930 . 0 0 "[ . 1 ]" 1
43 1 6 PRO HG2 1 7 TRP H 3.800 2.400 5.300 4.992 4.975 5.003 . 0 0 "[ . 1 ]" 1
44 1 6 PRO HG2 1 7 TRP HD1 4.000 2.500 5.500 4.615 4.239 5.110 . 0 0 "[ . 1 ]" 1
45 1 7 TRP H 1 7 TRP HA 2.500 . 3.000 3.000 2.996 3.002 0.002 5 0 "[ . 1 ]" 1
46 1 7 TRP H 1 7 TRP QB 2.800 . 3.800 2.323 2.272 2.396 . 0 0 "[ . 1 ]" 1
47 1 7 TRP H 1 7 TRP HD1 3.100 2.100 4.100 4.100 4.072 4.127 0.027 8 0 "[ . 1 ]" 1
48 1 7 TRP H 1 8 TRP H 2.500 . 3.100 3.099 3.050 3.117 0.017 9 0 "[ . 1 ]" 1
49 1 7 TRP HA 1 7 TRP HD1 3.000 2.100 4.000 3.647 3.439 3.885 . 0 0 "[ . 1 ]" 1
50 1 7 TRP HA 1 7 TRP HE3 2.800 . 3.800 3.395 3.036 3.684 . 0 0 "[ . 1 ]" 1
51 1 7 TRP HA 1 8 TRP H 2.100 . 2.600 2.651 2.628 2.668 0.068 1 0 "[ . 1 ]" 1
52 1 7 TRP QB 1 7 TRP HD1 2.800 . 3.800 2.557 2.510 2.603 . 0 0 "[ . 1 ]" 1
53 1 7 TRP QB 1 7 TRP HE3 2.500 . 3.500 2.672 2.592 2.784 . 0 0 "[ . 1 ]" 1
54 1 7 TRP QB 1 8 TRP H 3.000 . 4.200 3.895 3.887 3.902 . 0 0 "[ . 1 ]" 1
55 1 7 TRP HE3 1 9 PRO HD2 4.200 2.800 5.600 5.584 5.459 5.616 0.016 8 0 "[ . 1 ]" 1
56 1 7 TRP HE3 1 9 PRO HD3 4.000 2.500 5.500 3.871 3.711 3.990 . 0 0 "[ . 1 ]" 1
57 1 8 TRP H 1 8 TRP HA 2.500 . 2.900 2.979 2.963 2.989 0.089 11 0 "[ . 1 ]" 1
58 1 8 TRP H 1 8 TRP QB 2.600 . 3.600 2.418 2.263 2.655 . 0 0 "[ . 1 ]" 1
59 1 8 TRP H 1 9 PRO HD3 4.400 2.800 6.000 4.041 3.760 4.190 . 0 0 "[ . 1 ]" 1
60 1 8 TRP HA 1 8 TRP HD1 3.600 2.500 4.700 4.182 4.166 4.191 . 0 0 "[ . 1 ]" 1
61 1 8 TRP HA 1 8 TRP HE3 2.800 . 3.800 2.688 2.678 2.701 . 0 0 "[ . 1 ]" 1
62 1 8 TRP HA 1 9 PRO HD2 2.200 . 2.700 2.338 2.322 2.361 . 0 0 "[ . 1 ]" 1
63 1 8 TRP HA 1 9 PRO HD3 2.200 . 2.700 2.031 2.012 2.045 . 0 0 "[ . 1 ]" 1
64 1 8 TRP QB 1 8 TRP HD1 2.800 . 3.800 2.504 2.501 2.506 . 0 0 "[ . 1 ]" 1
65 1 8 TRP QB 1 8 TRP HE3 2.700 . 3.600 2.795 2.783 2.799 . 0 0 "[ . 1 ]" 1
66 1 8 TRP HD1 1 9 PRO HD2 4.200 2.700 5.600 4.703 4.630 4.792 . 0 0 "[ . 1 ]" 1
67 1 8 TRP HD1 1 9 PRO HD3 4.200 2.700 5.600 5.629 5.615 5.642 0.042 3 0 "[ . 1 ]" 1
68 1 8 TRP HD1 1 10 TRP H 3.200 2.200 4.200 2.544 2.511 2.579 . 0 0 "[ . 1 ]" 1
69 1 8 TRP HD1 1 11 ARG HA 3.600 2.500 4.700 4.726 4.679 4.758 0.058 1 0 "[ . 1 ]" 1
70 1 8 TRP HD1 1 11 ARG HB2 4.200 2.700 5.700 3.684 2.691 4.721 0.009 8 0 "[ . 1 ]" 1
71 1 8 TRP HD1 1 11 ARG HB3 4.200 2.700 5.700 4.535 4.292 4.825 . 0 0 "[ . 1 ]" 1
72 1 8 TRP HD1 1 11 ARG QG 3.400 2.300 4.500 3.112 2.057 4.101 0.243 5 0 "[ . 1 ]" 1
73 1 8 TRP HE3 1 9 PRO HD2 3.200 2.200 4.200 4.167 4.123 4.201 0.001 3 0 "[ . 1 ]" 1
74 1 8 TRP HE3 1 9 PRO HD3 3.200 2.200 4.200 4.212 4.206 4.220 0.020 9 0 "[ . 1 ]" 1
75 1 9 PRO HA 1 10 TRP H 2.400 . 2.900 2.993 2.969 3.019 0.119 2 0 "[ . 1 ]" 1
76 1 9 PRO HB2 1 10 TRP H 3.500 2.400 4.600 4.264 4.244 4.281 . 0 0 "[ . 1 ]" 1
77 1 9 PRO HB3 1 10 TRP H 3.500 2.400 4.600 4.649 4.640 4.658 0.058 1 0 "[ . 1 ]" 1
78 1 9 PRO HD2 1 10 TRP H 3.800 2.400 5.300 3.238 3.181 3.293 . 0 0 "[ . 1 ]" 1
79 1 9 PRO HD2 1 10 TRP HE3 3.600 2.200 5.000 2.984 2.890 3.087 . 0 0 "[ . 1 ]" 1
80 1 9 PRO HD2 1 10 TRP HZ3 3.800 2.300 5.300 4.575 4.442 4.720 . 0 0 "[ . 1 ]" 1
81 1 9 PRO HG2 1 10 TRP H 4.500 2.800 6.200 4.352 4.284 4.420 . 0 0 "[ . 1 ]" 1
82 1 9 PRO HG2 1 10 TRP HE3 4.200 2.600 5.700 3.904 3.803 3.997 . 0 0 "[ . 1 ]" 1
83 1 10 TRP H 1 10 TRP HA 2.500 . 2.900 2.975 2.972 2.977 0.077 9 0 "[ . 1 ]" 1
84 1 10 TRP H 1 10 TRP HB2 2.500 . 3.000 2.235 2.219 2.247 . 0 0 "[ . 1 ]" 1
85 1 10 TRP H 1 10 TRP HB3 2.500 . 3.000 3.035 3.016 3.055 0.055 1 0 "[ . 1 ]" 1
86 1 10 TRP H 1 10 TRP HE3 3.000 . 4.000 4.043 4.028 4.056 0.056 2 0 "[ . 1 ]" 1
87 1 10 TRP H 1 11 ARG H 2.600 2.100 3.100 2.361 2.201 2.528 . 0 0 "[ . 1 ]" 1
88 1 10 TRP HA 1 10 TRP HD1 3.000 2.100 4.000 3.032 3.019 3.054 . 0 0 "[ . 1 ]" 1
89 1 10 TRP HA 1 10 TRP HE3 3.100 2.100 4.100 4.116 4.090 4.125 0.025 6 0 "[ . 1 ]" 1
90 1 10 TRP HA 1 11 ARG H 2.600 . 3.500 3.563 3.558 3.568 0.068 5 0 "[ . 1 ]" 1
91 1 10 TRP HB2 1 10 TRP HD1 3.000 . 4.000 3.880 3.876 3.883 . 0 0 "[ . 1 ]" 1
92 1 10 TRP HB2 1 10 TRP HE3 2.800 . 3.800 2.404 2.401 2.407 . 0 0 "[ . 1 ]" 1
93 1 10 TRP HB2 1 11 ARG H 2.900 2.100 3.700 3.041 2.930 3.170 . 0 0 "[ . 1 ]" 1
94 1 10 TRP HB3 1 10 TRP HD1 3.000 . 4.000 2.848 2.837 2.852 . 0 0 "[ . 1 ]" 1
95 1 10 TRP HB3 1 10 TRP HE3 2.800 . 3.800 3.904 3.899 3.910 0.110 2 0 "[ . 1 ]" 1
96 1 10 TRP HB3 1 11 ARG H 2.900 2.100 3.700 2.327 2.086 2.582 0.014 6 0 "[ . 1 ]" 1
97 1 10 TRP HD1 1 11 ARG H 3.600 2.500 4.700 4.557 4.373 4.734 0.034 8 0 "[ . 1 ]" 1
98 1 10 TRP HD1 1 11 ARG HA 3.900 2.700 5.100 4.873 4.805 4.932 . 0 0 "[ . 1 ]" 1
99 1 10 TRP HD1 1 11 ARG QG 3.500 2.400 4.500 3.690 3.565 3.842 . 0 0 "[ . 1 ]" 1
100 1 11 ARG H 1 11 ARG HA 2.500 . 3.000 2.987 2.978 2.994 . 0 0 "[ . 1 ]" 1
101 1 11 ARG H 1 11 ARG HB2 2.600 . 3.400 2.918 2.263 3.567 0.167 3 0 "[ . 1 ]" 1
102 1 11 ARG H 1 11 ARG HB3 2.600 . 3.400 3.411 3.356 3.448 0.048 7 0 "[ . 1 ]" 1
103 1 11 ARG H 1 11 ARG QG 3.000 . 4.000 2.645 1.810 3.476 0.190 3 0 "[ . 1 ]" 1
104 1 11 ARG H 1 12 ARG H 2.700 2.200 3.200 3.244 3.234 3.253 0.053 8 0 "[ . 1 ]" 1
105 1 11 ARG HA 1 12 ARG H 2.100 . 2.500 2.583 2.567 2.599 0.099 12 0 "[ . 1 ]" 1
106 1 12 ARG HA 1 13 LYS H 2.200 . 2.700 2.379 2.211 2.665 . 0 0 "[ . 1 ]" 1
stop_
save_
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