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 |
|
|
642506 |
6csk   |
30439 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6csk
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 97
_Distance_constraint_stats_list.Viol_count 49
_Distance_constraint_stats_list.Viol_total 79.217
_Distance_constraint_stats_list.Viol_max 0.744
_Distance_constraint_stats_list.Viol_rms 0.0555
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0082
_Distance_constraint_stats_list.Viol_average_violations_only 0.1617
_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 2 MET 0.000 0.000 . 0 "[ . 1]"
1 3 LYS 0.069 0.043 6 0 "[ . 1]"
1 4 LEU 0.000 0.000 . 0 "[ . 1]"
1 5 LEU 0.000 0.000 . 0 "[ . 1]"
1 6 LYS 0.191 0.174 10 0 "[ . 1]"
1 7 ARG 1.622 0.491 3 0 "[ . 1]"
1 8 LEU 0.000 0.000 . 0 "[ . 1]"
1 10 LYS 3.547 0.744 4 5 "[* +* -*1]"
1 11 LYS 0.098 0.076 5 0 "[ . 1]"
1 12 ILE 0.093 0.053 2 0 "[ . 1]"
1 13 ARG 0.874 0.175 1 0 "[ . 1]"
1 14 LEU 0.561 0.175 1 0 "[ . 1]"
1 15 ALA 0.000 0.000 . 0 "[ . 1]"
1 16 ALA 0.000 0.000 . 0 "[ . 1]"
1 17 ALA 0.000 0.000 . 0 "[ . 1]"
1 18 PHE 0.180 0.180 5 0 "[ . 1]"
1 19 LYS 1.329 0.220 7 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 2 MET H 1 2 MET QG . . 4.400 3.102 2.249 4.040 . 0 0 "[ . 1]" 1
2 1 3 LYS H 1 3 LYS QB . . 3.650 2.479 2.413 2.578 . 0 0 "[ . 1]" 1
3 1 3 LYS H 1 3 LYS HD2 . . 5.500 4.348 3.730 4.868 . 0 0 "[ . 1]" 1
4 1 3 LYS H 1 3 LYS QD . . 4.820 3.886 3.578 4.323 . 0 0 "[ . 1]" 1
5 1 3 LYS H 1 3 LYS HD3 . . 5.500 4.544 3.887 4.863 . 0 0 "[ . 1]" 1
6 1 3 LYS H 1 3 LYS HE2 . . 5.500 4.721 3.701 5.543 0.043 6 0 "[ . 1]" 1
7 1 3 LYS H 1 3 LYS HE3 . . 5.500 4.630 3.923 5.259 . 0 0 "[ . 1]" 1
8 1 3 LYS H 1 3 LYS HG2 . . 4.700 3.081 2.021 3.632 . 0 0 "[ . 1]" 1
9 1 3 LYS H 1 3 LYS QG . . 4.050 2.203 2.004 2.408 . 0 0 "[ . 1]" 1
10 1 3 LYS H 1 3 LYS HG3 . . 4.700 2.611 2.069 3.672 . 0 0 "[ . 1]" 1
11 1 4 LEU H 1 4 LEU QB . . 3.200 2.511 2.405 2.719 . 0 0 "[ . 1]" 1
12 1 4 LEU H 1 4 LEU MD1 . . 4.500 3.723 3.287 3.999 . 0 0 "[ . 1]" 1
13 1 4 LEU H 1 4 LEU MD2 . . 4.500 3.169 1.665 3.568 . 0 0 "[ . 1]" 1
14 1 4 LEU H 1 4 LEU HG . . 3.580 2.438 2.080 2.914 . 0 0 "[ . 1]" 1
15 1 4 LEU QB 1 5 LEU H . . 4.080 2.934 2.600 3.636 . 0 0 "[ . 1]" 1
16 1 4 LEU QD 1 5 LEU H . . 4.820 3.890 2.297 4.276 . 0 0 "[ . 1]" 1
17 1 4 LEU MD1 1 5 LEU H . . 5.500 4.411 2.304 4.869 . 0 0 "[ . 1]" 1
18 1 4 LEU MD2 1 5 LEU H . . 5.500 4.506 3.416 4.737 . 0 0 "[ . 1]" 1
19 1 5 LEU H 1 5 LEU QB . . 3.580 2.366 2.188 2.457 . 0 0 "[ . 1]" 1
20 1 5 LEU H 1 5 LEU MD1 . . 5.500 3.647 2.046 4.211 . 0 0 "[ . 1]" 1
21 1 5 LEU H 1 5 LEU MD2 . . 5.500 3.403 2.030 4.296 . 0 0 "[ . 1]" 1
22 1 5 LEU H 1 5 LEU HG . . 4.700 3.481 2.271 4.550 . 0 0 "[ . 1]" 1
23 1 5 LEU QB 1 6 LYS H . . 3.810 2.633 2.352 2.856 . 0 0 "[ . 1]" 1
24 1 6 LYS H 1 6 LYS QB . . 3.490 2.397 2.189 2.492 . 0 0 "[ . 1]" 1
25 1 6 LYS H 1 6 LYS HE2 . . 5.500 4.907 3.817 5.674 0.174 10 0 "[ . 1]" 1
26 1 6 LYS H 1 6 LYS HE3 . . 5.500 4.865 3.904 5.511 0.011 2 0 "[ . 1]" 1
27 1 6 LYS H 1 6 LYS HG2 . . 5.060 3.086 2.220 4.435 . 0 0 "[ . 1]" 1
28 1 6 LYS H 1 6 LYS QG . . 4.430 2.614 1.826 3.944 . 0 0 "[ . 1]" 1
29 1 6 LYS H 1 6 LYS HG3 . . 5.060 3.426 1.839 4.419 . 0 0 "[ . 1]" 1
30 1 6 LYS QB 1 7 ARG H . . 4.190 2.679 2.387 2.930 . 0 0 "[ . 1]" 1
31 1 7 ARG H 1 7 ARG QD . . 4.320 4.229 3.375 4.811 0.491 3 0 "[ . 1]" 1
32 1 7 ARG H 1 7 ARG HG2 . . 5.260 3.729 2.144 4.628 . 0 0 "[ . 1]" 1
33 1 7 ARG H 1 7 ARG QG . . 4.530 3.124 2.092 4.053 . 0 0 "[ . 1]" 1
34 1 7 ARG H 1 7 ARG HG3 . . 5.260 3.640 2.118 4.479 . 0 0 "[ . 1]" 1
35 1 7 ARG HA 1 7 ARG HE . . 4.650 3.870 3.005 4.779 0.129 3 0 "[ . 1]" 1
36 1 7 ARG QB 1 7 ARG HE . . 3.540 2.046 1.841 2.195 . 0 0 "[ . 1]" 1
37 1 7 ARG QB 1 8 LEU H . . 4.040 2.585 2.370 2.775 . 0 0 "[ . 1]" 1
38 1 7 ARG HB2 1 7 ARG HE . . 4.100 2.523 1.860 3.635 . 0 0 "[ . 1]" 1
39 1 7 ARG HB3 1 7 ARG HE . . 4.100 2.858 1.997 3.603 . 0 0 "[ . 1]" 1
40 1 7 ARG QG 1 8 LEU H . . 4.960 3.835 3.536 4.102 . 0 0 "[ . 1]" 1
41 1 8 LEU H 1 8 LEU QB . . 3.470 2.268 2.194 2.470 . 0 0 "[ . 1]" 1
42 1 8 LEU H 1 8 LEU MD1 . . 4.950 4.031 3.615 4.173 . 0 0 "[ . 1]" 1
43 1 8 LEU H 1 8 LEU QD . . 4.350 3.589 3.070 3.747 . 0 0 "[ . 1]" 1
44 1 8 LEU H 1 8 LEU MD2 . . 4.950 4.042 3.283 4.263 . 0 0 "[ . 1]" 1
45 1 8 LEU H 1 8 LEU HG . . 5.440 4.032 2.298 4.494 . 0 0 "[ . 1]" 1
46 1 10 LYS H 1 10 LYS QB . . 3.550 2.293 2.174 2.763 . 0 0 "[ . 1]" 1
47 1 10 LYS H 1 10 LYS QE . . 5.340 5.190 3.091 6.084 0.744 4 5 "[* +* -*1]" 1
48 1 10 LYS H 1 10 LYS HG2 . . 4.970 4.139 2.342 4.627 . 0 0 "[ . 1]" 1
49 1 10 LYS H 1 10 LYS QG . . 4.360 3.719 2.317 4.031 . 0 0 "[ . 1]" 1
50 1 10 LYS H 1 10 LYS HG3 . . 4.970 4.330 3.669 4.514 . 0 0 "[ . 1]" 1
51 1 11 LYS H 1 11 LYS QB . . 3.520 2.460 2.255 2.660 . 0 0 "[ . 1]" 1
52 1 11 LYS H 1 11 LYS HE2 . . 5.500 4.642 4.048 5.576 0.076 5 0 "[ . 1]" 1
53 1 11 LYS H 1 11 LYS HE3 . . 5.500 5.080 4.327 5.517 0.017 7 0 "[ . 1]" 1
54 1 11 LYS H 1 11 LYS HG2 . . 5.490 3.179 2.212 4.475 . 0 0 "[ . 1]" 1
55 1 11 LYS H 1 11 LYS QG . . 4.730 2.436 1.987 3.983 . 0 0 "[ . 1]" 1
56 1 11 LYS H 1 11 LYS HG3 . . 5.490 2.908 2.004 4.467 . 0 0 "[ . 1]" 1
57 1 12 ILE H 1 12 ILE MD . . 5.320 3.653 3.079 4.502 . 0 0 "[ . 1]" 1
58 1 12 ILE H 1 12 ILE HG12 . . 5.500 3.257 2.080 4.566 . 0 0 "[ . 1]" 1
59 1 12 ILE H 1 12 ILE HG13 . . 5.500 3.066 2.069 4.500 . 0 0 "[ . 1]" 1
60 1 12 ILE H 1 12 ILE MG . . 4.060 3.453 2.118 3.798 . 0 0 "[ . 1]" 1
61 1 12 ILE HB 1 13 ARG H . . 3.940 2.826 2.306 3.993 0.053 2 0 "[ . 1]" 1
62 1 13 ARG H 1 13 ARG HD2 . . 4.930 4.465 3.627 4.794 . 0 0 "[ . 1]" 1
63 1 13 ARG H 1 13 ARG QD . . 4.330 3.889 3.491 4.206 . 0 0 "[ . 1]" 1
64 1 13 ARG H 1 13 ARG HD3 . . 4.930 4.407 3.723 4.856 . 0 0 "[ . 1]" 1
65 1 13 ARG H 1 13 ARG HG2 . . 4.640 2.841 2.227 3.747 . 0 0 "[ . 1]" 1
66 1 13 ARG H 1 13 ARG QG . . 4.070 2.317 2.190 2.390 . 0 0 "[ . 1]" 1
67 1 13 ARG H 1 13 ARG HG3 . . 4.640 3.043 2.264 3.779 . 0 0 "[ . 1]" 1
68 1 13 ARG HA 1 13 ARG HE . . 4.450 4.021 2.497 4.466 0.016 9 0 "[ . 1]" 1
69 1 13 ARG QB 1 13 ARG HE . . 3.410 2.210 1.801 3.582 0.172 4 0 "[ . 1]" 1
70 1 13 ARG QB 1 14 LEU H . . 3.450 2.973 2.371 3.625 0.175 1 0 "[ . 1]" 1
71 1 13 ARG HB2 1 13 ARG HE . . 4.060 2.966 1.817 4.103 0.043 4 0 "[ . 1]" 1
72 1 13 ARG HB3 1 13 ARG HE . . 4.060 2.650 1.965 3.948 . 0 0 "[ . 1]" 1
73 1 13 ARG QG 1 14 LEU H . . 4.840 3.460 2.417 4.214 . 0 0 "[ . 1]" 1
74 1 13 ARG HG2 1 14 LEU H . . 5.500 4.064 2.686 5.055 . 0 0 "[ . 1]" 1
75 1 13 ARG HG3 1 14 LEU H . . 5.500 3.819 2.507 5.167 . 0 0 "[ . 1]" 1
76 1 14 LEU H 1 14 LEU HB2 . . 3.590 2.459 2.311 2.590 . 0 0 "[ . 1]" 1
77 1 14 LEU H 1 14 LEU HB3 . . 3.590 2.823 2.449 3.598 0.008 4 0 "[ . 1]" 1
78 1 14 LEU H 1 14 LEU MD1 . . 4.800 4.021 3.702 4.171 . 0 0 "[ . 1]" 1
79 1 14 LEU H 1 14 LEU QD . . 3.950 3.296 2.247 3.753 . 0 0 "[ . 1]" 1
80 1 14 LEU H 1 14 LEU MD2 . . 4.800 3.665 2.266 4.260 . 0 0 "[ . 1]" 1
81 1 14 LEU H 1 14 LEU HG . . 5.500 4.366 4.096 4.488 . 0 0 "[ . 1]" 1
82 1 15 ALA H 1 15 ALA MB . . 3.050 2.236 2.207 2.253 . 0 0 "[ . 1]" 1
83 1 15 ALA MB 1 16 ALA H . . 4.240 2.552 2.363 2.721 . 0 0 "[ . 1]" 1
84 1 16 ALA H 1 16 ALA MB . . 2.920 2.231 2.212 2.249 . 0 0 "[ . 1]" 1
85 1 16 ALA MB 1 17 ALA H . . 4.130 2.652 2.453 2.836 . 0 0 "[ . 1]" 1
86 1 17 ALA H 1 17 ALA MB . . 2.820 2.252 2.228 2.279 . 0 0 "[ . 1]" 1
87 1 18 PHE H 1 18 PHE HB2 . . 3.210 2.452 2.115 2.580 . 0 0 "[ . 1]" 1
88 1 18 PHE H 1 18 PHE QB . . 2.790 2.225 2.095 2.280 . 0 0 "[ . 1]" 1
89 1 18 PHE H 1 18 PHE HB3 . . 3.210 2.637 2.426 3.390 0.180 5 0 "[ . 1]" 1
90 1 19 LYS H 1 19 LYS HB2 . . 3.600 3.033 2.308 3.727 0.127 2 0 "[ . 1]" 1
91 1 19 LYS H 1 19 LYS QB . . 3.160 2.571 2.280 3.116 . 0 0 "[ . 1]" 1
92 1 19 LYS H 1 19 LYS HB3 . . 3.600 3.212 2.629 3.627 0.027 5 0 "[ . 1]" 1
93 1 19 LYS H 1 19 LYS HD2 . . 3.860 3.057 2.508 3.726 . 0 0 "[ . 1]" 1
94 1 19 LYS H 1 19 LYS HD3 . . 3.860 2.996 1.703 3.963 0.103 9 0 "[ . 1]" 1
95 1 19 LYS H 1 19 LYS HE2 . . 5.500 4.935 4.596 5.385 . 0 0 "[ . 1]" 1
96 1 19 LYS H 1 19 LYS HE3 . . 5.500 4.789 4.058 5.619 0.119 9 0 "[ . 1]" 1
97 1 19 LYS H 1 19 LYS QG . . 3.540 2.790 1.646 3.760 0.220 7 0 "[ . 1]" 1
stop_
save_
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