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 |
|
|
558839 |
2m2x   |
18937 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m2x
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 91
_Distance_constraint_stats_list.Viol_count 234
_Distance_constraint_stats_list.Viol_total 190.282
_Distance_constraint_stats_list.Viol_max 0.195
_Distance_constraint_stats_list.Viol_rms 0.0180
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0407
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.848 0.195 18 0 "[ . 1 . 2]"
1 3 ABA 0.878 0.143 18 0 "[ . 1 . 2]"
1 4 ARG 0.442 0.111 19 0 "[ . 1 . 2]"
1 5 ABA 0.512 0.115 8 0 "[ . 1 . 2]"
1 6 VAL 1.284 0.161 12 0 "[ . 1 . 2]"
1 7 ABA 1.256 0.161 12 0 "[ . 1 . 2]"
1 8 ARG 1.936 0.117 20 0 "[ . 1 . 2]"
1 9 ARG 0.859 0.117 20 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 VAL 0.674 0.111 15 0 "[ . 1 . 2]"
1 12 ABA 0.497 0.076 8 0 "[ . 1 . 2]"
1 13 ARG 0.307 0.101 18 0 "[ . 1 . 2]"
1 14 ABA 0.396 0.075 1 0 "[ . 1 . 2]"
1 15 VAL 1.228 0.139 1 0 "[ . 1 . 2]"
1 16 ABA 1.608 0.139 1 0 "[ . 1 . 2]"
1 17 ARG 1.778 0.195 18 0 "[ . 1 . 2]"
1 18 ARG 0.655 0.082 20 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 GLY QA 1 2 VAL H 2.440 . 3.080 2.670 2.375 2.893 . 0 0 "[ . 1 . 2]" 1
2 1 2 VAL H 1 2 VAL HB 2.830 . 3.860 3.311 2.483 3.891 0.031 19 0 "[ . 1 . 2]" 1
3 1 2 VAL H 1 3 ABA H 2.845 . 3.890 3.713 3.188 3.993 0.103 3 0 "[ . 1 . 2]" 1
4 1 2 VAL H 1 17 ARG H 3.060 . 4.320 3.967 3.230 4.515 0.195 18 0 "[ . 1 . 2]" 1
5 1 2 VAL HA 1 3 ABA H 2.255 . 2.710 2.148 2.035 2.309 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL HB 1 3 ABA H 2.955 . 4.410 4.193 3.517 4.451 0.041 18 0 "[ . 1 . 2]" 1
7 1 3 ABA H 1 3 ABA HA 2.365 . 2.930 2.910 2.849 2.937 0.007 4 0 "[ . 1 . 2]" 1
8 1 3 ABA H 1 3 ABA HG1 3.460 . 5.120 3.729 2.135 4.772 . 0 0 "[ . 1 . 2]" 1
9 1 3 ABA HA 1 4 ARG H 2.270 . 2.740 2.302 2.097 2.661 . 0 0 "[ . 1 . 2]" 1
10 1 3 ABA HA 1 17 ARG H 2.875 . 3.950 3.111 1.995 4.093 0.143 18 0 "[ . 1 . 2]" 1
11 1 3 ABA HB2 1 15 VAL H 4.090 . 6.380 5.530 3.108 6.389 0.009 2 0 "[ . 1 . 2]" 1
12 1 4 ARG H 1 4 ARG HB2 2.750 . 3.700 2.904 2.409 3.751 0.051 20 0 "[ . 1 . 2]" 1
13 1 4 ARG H 1 4 ARG QB 2.410 . 3.020 2.527 2.162 3.131 0.111 19 0 "[ . 1 . 2]" 1
14 1 4 ARG H 1 4 ARG HB3 2.750 . 3.700 3.151 2.298 3.750 0.050 17 0 "[ . 1 . 2]" 1
15 1 4 ARG H 1 4 ARG QD 4.090 . 6.380 3.989 2.137 4.784 . 0 0 "[ . 1 . 2]" 1
16 1 4 ARG H 1 4 ARG QG 4.090 . 6.380 2.880 2.000 4.131 . 0 0 "[ . 1 . 2]" 1
17 1 4 ARG HA 1 4 ARG HE 3.650 . 5.500 4.686 1.935 5.379 . 0 0 "[ . 1 . 2]" 1
18 1 4 ARG HA 1 5 ABA H 2.270 . 2.740 2.141 2.060 2.377 . 0 0 "[ . 1 . 2]" 1
19 1 4 ARG QB 1 14 ABA H 3.370 . 4.940 4.525 2.837 4.994 0.054 2 0 "[ . 1 . 2]" 1
20 1 5 ABA H 1 5 ABA HG1 4.050 . 6.300 3.611 2.274 5.001 . 0 0 "[ . 1 . 2]" 1
21 1 5 ABA H 1 13 ARG QB 3.370 . 4.940 4.479 3.481 4.993 0.053 7 0 "[ . 1 . 2]" 1
22 1 5 ABA HA 1 6 VAL H 2.270 . 2.740 2.469 2.109 2.855 0.115 8 0 "[ . 1 . 2]" 1
23 1 6 VAL H 1 6 VAL HB 2.780 . 3.760 3.230 2.481 3.823 0.063 4 0 "[ . 1 . 2]" 1
24 1 6 VAL H 1 12 ABA HB2 4.090 . 6.380 5.851 5.004 6.415 0.035 12 0 "[ . 1 . 2]" 1
25 1 6 VAL HA 1 7 ABA H 2.255 . 2.710 2.168 2.000 2.424 . 0 0 "[ . 1 . 2]" 1
26 1 6 VAL HB 1 7 ABA H 2.875 . 3.950 3.651 2.350 4.111 0.161 12 0 "[ . 1 . 2]" 1
27 1 6 VAL QG 1 8 ARG H 4.700 . 7.600 3.404 2.350 6.102 . 0 0 "[ . 1 . 2]" 1
28 1 7 ABA H 1 7 ABA HB2 2.705 . 3.610 2.975 2.413 3.707 0.097 1 0 "[ . 1 . 2]" 1
29 1 7 ABA H 1 7 ABA HB3 2.705 . 3.610 3.226 2.412 3.688 0.078 12 0 "[ . 1 . 2]" 1
30 1 7 ABA H 1 7 ABA HG1 4.160 . 6.520 3.659 2.177 5.061 . 0 0 "[ . 1 . 2]" 1
31 1 7 ABA HA 1 8 ARG H 2.300 . 2.800 2.386 2.115 2.845 0.045 20 0 "[ . 1 . 2]" 1
32 1 8 ARG H 1 8 ARG HA 2.335 . 2.870 2.888 2.769 2.916 0.046 19 0 "[ . 1 . 2]" 1
33 1 8 ARG H 1 8 ARG HB2 2.625 . 3.450 2.499 2.187 2.855 . 0 0 "[ . 1 . 2]" 1
34 1 8 ARG H 1 8 ARG HB3 2.830 . 3.860 3.643 3.470 3.770 . 0 0 "[ . 1 . 2]" 1
35 1 8 ARG H 1 8 ARG QD 4.090 . 6.380 4.156 3.366 4.966 . 0 0 "[ . 1 . 2]" 1
36 1 8 ARG H 1 8 ARG HG2 3.650 . 5.500 3.511 2.468 4.578 . 0 0 "[ . 1 . 2]" 1
37 1 8 ARG H 1 8 ARG HG3 3.650 . 5.500 3.301 2.533 4.134 . 0 0 "[ . 1 . 2]" 1
38 1 8 ARG H 1 9 ARG H 3.055 . 4.310 4.326 3.828 4.427 0.117 20 0 "[ . 1 . 2]" 1
39 1 8 ARG H 1 11 VAL H 3.060 . 4.320 4.046 3.424 4.431 0.111 15 0 "[ . 1 . 2]" 1
40 1 8 ARG H 1 12 ABA HA 2.875 . 3.950 2.997 2.296 3.989 0.039 9 0 "[ . 1 . 2]" 1
41 1 8 ARG HA 1 8 ARG HE 3.650 . 5.500 4.330 2.520 5.248 . 0 0 "[ . 1 . 2]" 1
42 1 8 ARG HA 1 9 ARG H 2.270 . 2.740 2.221 1.971 2.418 . 0 0 "[ . 1 . 2]" 1
43 1 8 ARG HB2 1 8 ARG QG 2.065 . 2.330 2.267 2.154 2.407 0.077 11 0 "[ . 1 . 2]" 1
44 1 8 ARG HB3 1 8 ARG QG 2.120 . 2.440 2.353 2.216 2.413 . 0 0 "[ . 1 . 2]" 1
45 1 9 ARG H 1 9 ARG HB2 2.610 . 3.420 2.481 2.208 2.668 . 0 0 "[ . 1 . 2]" 1
46 1 9 ARG H 1 9 ARG HB3 2.945 . 4.090 3.615 3.492 3.671 . 0 0 "[ . 1 . 2]" 1
47 1 9 ARG H 1 9 ARG QD 4.090 . 6.380 3.702 2.714 4.387 . 0 0 "[ . 1 . 2]" 1
48 1 9 ARG H 1 9 ARG QG 4.090 . 6.380 2.401 1.988 3.590 . 0 0 "[ . 1 . 2]" 1
49 1 9 ARG HA 1 9 ARG HE 3.650 . 5.500 4.443 3.016 5.067 . 0 0 "[ . 1 . 2]" 1
50 1 9 ARG HA 1 10 GLY H 2.255 . 2.710 2.135 2.018 2.267 . 0 0 "[ . 1 . 2]" 1
51 1 10 GLY H 1 11 VAL H 2.595 . 3.390 2.344 1.903 2.888 . 0 0 "[ . 1 . 2]" 1
52 1 10 GLY QA 1 11 VAL H 2.440 . 3.080 2.753 2.500 2.932 . 0 0 "[ . 1 . 2]" 1
53 1 11 VAL H 1 11 VAL HB 2.830 . 3.860 3.125 2.604 3.873 0.013 9 0 "[ . 1 . 2]" 1
54 1 11 VAL H 1 12 ABA H 2.845 . 3.890 3.467 2.222 3.926 0.036 7 0 "[ . 1 . 2]" 1
55 1 11 VAL HA 1 12 ABA H 2.255 . 2.710 2.276 2.016 2.773 0.063 9 0 "[ . 1 . 2]" 1
56 1 11 VAL HB 1 12 ABA H 2.955 . 4.410 4.355 4.147 4.486 0.076 8 0 "[ . 1 . 2]" 1
57 1 12 ABA H 1 12 ABA HA 2.365 . 2.930 2.910 2.853 2.937 0.007 4 0 "[ . 1 . 2]" 1
58 1 12 ABA H 1 12 ABA HG1 3.460 . 5.120 3.804 2.548 4.789 . 0 0 "[ . 1 . 2]" 1
59 1 12 ABA HA 1 13 ARG H 2.270 . 2.740 2.288 2.021 2.735 . 0 0 "[ . 1 . 2]" 1
60 1 13 ARG H 1 13 ARG HB2 2.750 . 3.700 2.882 2.353 3.633 . 0 0 "[ . 1 . 2]" 1
61 1 13 ARG H 1 13 ARG QB 2.410 . 3.020 2.476 2.179 2.848 . 0 0 "[ . 1 . 2]" 1
62 1 13 ARG H 1 13 ARG HB3 2.750 . 3.700 3.049 2.492 3.755 0.055 2 0 "[ . 1 . 2]" 1
63 1 13 ARG H 1 13 ARG QD 4.090 . 6.380 4.287 3.326 5.058 . 0 0 "[ . 1 . 2]" 1
64 1 13 ARG H 1 13 ARG QG 4.090 . 6.380 3.024 1.851 4.187 . 0 0 "[ . 1 . 2]" 1
65 1 13 ARG HA 1 13 ARG HE 3.650 . 5.500 4.349 1.699 5.504 0.101 18 0 "[ . 1 . 2]" 1
66 1 13 ARG HA 1 14 ABA H 2.270 . 2.740 2.166 1.966 2.308 . 0 0 "[ . 1 . 2]" 1
67 1 14 ABA H 1 14 ABA HG1 4.050 . 6.300 3.833 1.992 5.155 . 0 0 "[ . 1 . 2]" 1
68 1 14 ABA HA 1 15 VAL H 2.270 . 2.740 2.492 2.156 2.815 0.075 1 0 "[ . 1 . 2]" 1
69 1 15 VAL H 1 15 VAL HB 2.780 . 3.760 3.151 2.565 3.781 0.021 4 0 "[ . 1 . 2]" 1
70 1 15 VAL HA 1 16 ABA H 2.255 . 2.710 2.159 2.033 2.483 . 0 0 "[ . 1 . 2]" 1
71 1 15 VAL HB 1 16 ABA H 2.875 . 3.950 3.723 2.331 4.089 0.139 1 0 "[ . 1 . 2]" 1
72 1 15 VAL QG 1 17 ARG H 4.700 . 7.600 3.392 2.595 4.515 . 0 0 "[ . 1 . 2]" 1
73 1 16 ABA H 1 16 ABA HB2 2.705 . 3.610 2.988 2.445 3.708 0.098 3 0 "[ . 1 . 2]" 1
74 1 16 ABA H 1 16 ABA HB3 2.705 . 3.610 3.271 2.514 3.696 0.086 8 0 "[ . 1 . 2]" 1
75 1 16 ABA HA 1 17 ARG H 2.300 . 2.800 2.254 2.035 2.532 . 0 0 "[ . 1 . 2]" 1
76 1 17 ARG H 1 17 ARG HA 2.335 . 2.870 2.894 2.644 2.918 0.048 14 0 "[ . 1 . 2]" 1
77 1 17 ARG H 1 17 ARG HB2 2.625 . 3.450 2.573 2.290 2.872 . 0 0 "[ . 1 . 2]" 1
78 1 17 ARG H 1 17 ARG HB3 2.830 . 3.860 3.697 3.525 3.873 0.013 4 0 "[ . 1 . 2]" 1
79 1 17 ARG H 1 17 ARG QD 4.090 . 6.380 4.023 3.143 5.024 . 0 0 "[ . 1 . 2]" 1
80 1 17 ARG H 1 17 ARG HG2 3.650 . 5.500 3.451 2.054 4.342 . 0 0 "[ . 1 . 2]" 1
81 1 17 ARG H 1 17 ARG HG3 3.650 . 5.500 3.472 2.529 4.376 . 0 0 "[ . 1 . 2]" 1
82 1 17 ARG H 1 18 ARG H 3.055 . 4.310 4.251 3.931 4.373 0.063 10 0 "[ . 1 . 2]" 1
83 1 17 ARG HA 1 17 ARG HE 3.650 . 5.500 4.307 3.152 5.216 . 0 0 "[ . 1 . 2]" 1
84 1 17 ARG HA 1 18 ARG H 2.270 . 2.740 2.190 2.052 2.323 . 0 0 "[ . 1 . 2]" 1
85 1 17 ARG HB2 1 17 ARG QG 2.065 . 2.330 2.257 2.147 2.391 0.061 9 0 "[ . 1 . 2]" 1
86 1 17 ARG HB3 1 17 ARG QG 2.120 . 2.440 2.340 2.240 2.385 . 0 0 "[ . 1 . 2]" 1
87 1 18 ARG H 1 18 ARG HB2 2.610 . 3.420 2.825 2.361 3.502 0.082 20 0 "[ . 1 . 2]" 1
88 1 18 ARG H 1 18 ARG HB3 2.945 . 4.090 3.769 3.571 4.090 . 0 0 "[ . 1 . 2]" 1
89 1 18 ARG H 1 18 ARG QD 4.090 . 6.380 3.770 1.905 4.706 . 0 0 "[ . 1 . 2]" 1
90 1 18 ARG H 1 18 ARG QG 4.090 . 6.380 2.603 2.058 3.585 . 0 0 "[ . 1 . 2]" 1
91 1 18 ARG HA 1 18 ARG HE 3.650 . 5.500 4.429 2.818 5.339 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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