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 |
|
|
642498 |
6csz   |
30440 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6csz
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 79
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 206.749
_Distance_constraint_stats_list.Viol_max 1.114
_Distance_constraint_stats_list.Viol_rms 0.1385
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0262
_Distance_constraint_stats_list.Viol_average_violations_only 0.3829
_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 7.381 1.114 9 8 "[ ****** +-]"
1 3 ALA 0.000 0.000 . 0 "[ . 1]"
1 4 LYS 8.070 0.919 6 6 "[*- *+** 1]"
1 5 LEU 7.681 0.919 6 6 "[*- *+** 1]"
1 6 LEU 0.000 0.000 . 0 "[ . 1]"
1 8 ARG 0.040 0.040 5 0 "[ . 1]"
1 9 ILE 0.000 0.000 . 0 "[ . 1]"
1 10 LYS 0.000 0.000 . 0 "[ . 1]"
1 11 LYS 2.524 0.778 5 3 "[- + *1]"
1 12 LYS 0.282 0.105 3 0 "[ . 1]"
1 13 ILE 0.000 0.000 . 0 "[ . 1]"
1 14 LEU 0.022 0.009 6 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 0.000 0.000 . 0 "[ . 1]"
1 19 LYS 2.328 0.954 6 2 "[ * .+ 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 HB2 . . 4.010 2.797 2.333 3.724 . 0 0 "[ . 1]" 1
2 1 2 MET H 1 2 MET HB3 . . 4.010 3.473 2.664 4.055 0.045 3 0 "[ . 1]" 1
3 1 2 MET H 1 2 MET ME . . 3.690 4.381 3.475 4.804 1.114 9 8 "[ ****** +-]" 1
4 1 2 MET H 1 2 MET HG2 . . 3.700 3.005 2.240 3.659 . 0 0 "[ . 1]" 1
5 1 2 MET H 1 2 MET HG3 . . 3.700 3.076 2.192 3.770 0.070 6 0 "[ . 1]" 1
6 1 3 ALA H 1 3 ALA MB . . 3.110 2.317 2.218 2.554 . 0 0 "[ . 1]" 1
7 1 3 ALA MB 1 4 LYS H . . 4.290 3.054 2.547 3.533 . 0 0 "[ . 1]" 1
8 1 4 LYS H 1 4 LYS HB2 . . 3.990 2.804 2.342 3.657 . 0 0 "[ . 1]" 1
9 1 4 LYS H 1 4 LYS QB . . 3.410 2.447 2.313 2.578 . 0 0 "[ . 1]" 1
10 1 4 LYS H 1 4 LYS HB3 . . 3.990 3.275 2.538 3.662 . 0 0 "[ . 1]" 1
11 1 4 LYS H 1 4 LYS HD2 . . 4.190 2.951 1.968 4.232 0.042 4 0 "[ . 1]" 1
12 1 4 LYS H 1 4 LYS HD3 . . 4.190 3.170 1.827 4.340 0.150 6 0 "[ . 1]" 1
13 1 4 LYS H 1 4 LYS HE2 . . 5.280 4.777 4.246 5.306 0.026 8 0 "[ . 1]" 1
14 1 4 LYS H 1 4 LYS HE3 . . 5.280 4.773 4.202 5.281 0.001 4 0 "[ . 1]" 1
15 1 4 LYS H 1 4 LYS QG . . 4.170 2.793 1.721 3.705 . 0 0 "[ . 1]" 1
16 1 4 LYS QD 1 5 LEU H . . 5.340 4.098 2.659 5.134 . 0 0 "[ . 1]" 1
17 1 4 LYS QE 1 5 LEU H . . 5.340 5.492 3.772 6.259 0.919 6 5 "[* *+-* 1]" 1
18 1 4 LYS QG 1 5 LEU H . . 4.120 3.923 2.531 4.785 0.665 1 4 "[+- * * 1]" 1
19 1 5 LEU H 1 5 LEU QB . . 2.950 2.393 2.092 2.529 . 0 0 "[ . 1]" 1
20 1 5 LEU H 1 5 LEU MD1 . . 4.380 3.080 1.926 4.023 . 0 0 "[ . 1]" 1
21 1 5 LEU H 1 5 LEU MD2 . . 4.380 3.565 2.315 4.254 . 0 0 "[ . 1]" 1
22 1 5 LEU H 1 5 LEU HG . . 4.270 3.270 2.045 4.297 0.027 8 0 "[ . 1]" 1
23 1 6 LEU H 1 6 LEU MD1 . . 5.500 3.837 3.483 4.233 . 0 0 "[ . 1]" 1
24 1 6 LEU H 1 6 LEU MD2 . . 5.500 3.511 2.026 4.316 . 0 0 "[ . 1]" 1
25 1 8 ARG H 1 8 ARG HB2 . . 4.110 2.479 2.353 2.610 . 0 0 "[ . 1]" 1
26 1 8 ARG H 1 8 ARG HB3 . . 4.110 3.617 3.587 3.672 . 0 0 "[ . 1]" 1
27 1 8 ARG H 1 8 ARG QD . . 4.390 3.875 3.712 4.143 . 0 0 "[ . 1]" 1
28 1 8 ARG H 1 8 ARG HG2 . . 4.340 3.412 2.330 3.846 . 0 0 "[ . 1]" 1
29 1 8 ARG H 1 8 ARG HG3 . . 4.340 2.512 2.165 3.674 . 0 0 "[ . 1]" 1
30 1 8 ARG HA 1 8 ARG HE . . 4.460 3.871 2.581 4.250 . 0 0 "[ . 1]" 1
31 1 8 ARG HB2 1 8 ARG HE . . 4.040 3.392 2.951 4.080 0.040 5 0 "[ . 1]" 1
32 1 8 ARG HB3 1 8 ARG HE . . 4.040 2.325 1.918 3.908 . 0 0 "[ . 1]" 1
33 1 8 ARG HE 1 8 ARG HG2 . . 3.970 2.479 2.283 2.631 . 0 0 "[ . 1]" 1
34 1 8 ARG HE 1 8 ARG HG3 . . 3.970 3.564 3.529 3.601 . 0 0 "[ . 1]" 1
35 1 9 ILE H 1 9 ILE HB . . 3.960 2.775 2.449 3.691 . 0 0 "[ . 1]" 1
36 1 9 ILE H 1 9 ILE MD . . 5.500 3.748 3.287 4.486 . 0 0 "[ . 1]" 1
37 1 9 ILE H 1 9 ILE HG12 . . 5.500 3.293 2.032 4.786 . 0 0 "[ . 1]" 1
38 1 9 ILE H 1 9 ILE QG . . 4.800 2.534 2.007 4.146 . 0 0 "[ . 1]" 1
39 1 9 ILE H 1 9 ILE HG13 . . 5.500 3.006 2.131 4.544 . 0 0 "[ . 1]" 1
40 1 9 ILE H 1 9 ILE MG . . 4.000 3.167 2.077 3.805 . 0 0 "[ . 1]" 1
41 1 10 LYS H 1 10 LYS HD2 . . 5.500 4.531 4.052 4.999 . 0 0 "[ . 1]" 1
42 1 10 LYS H 1 10 LYS HD3 . . 5.500 4.666 3.737 5.053 . 0 0 "[ . 1]" 1
43 1 10 LYS H 1 10 LYS HG2 . . 5.430 3.662 2.436 4.498 . 0 0 "[ . 1]" 1
44 1 10 LYS H 1 10 LYS HG3 . . 5.430 3.456 2.202 4.489 . 0 0 "[ . 1]" 1
45 1 11 LYS H 1 11 LYS HB2 . . 3.810 2.529 2.430 2.693 . 0 0 "[ . 1]" 1
46 1 11 LYS H 1 11 LYS QB . . 3.230 2.319 2.185 2.486 . 0 0 "[ . 1]" 1
47 1 11 LYS H 1 11 LYS HB3 . . 3.810 2.927 2.378 3.642 . 0 0 "[ . 1]" 1
48 1 11 LYS H 1 11 LYS QE . . 5.300 5.127 4.149 6.078 0.778 5 3 "[- + *1]" 1
49 1 12 LYS H 1 12 LYS HB2 . . 3.820 2.478 2.381 2.649 . 0 0 "[ . 1]" 1
50 1 12 LYS H 1 12 LYS HB3 . . 3.820 3.591 3.500 3.649 . 0 0 "[ . 1]" 1
51 1 12 LYS H 1 12 LYS HD2 . . 4.750 4.300 3.634 4.756 0.006 10 0 "[ . 1]" 1
52 1 12 LYS H 1 12 LYS QD . . 4.140 3.489 3.055 3.774 . 0 0 "[ . 1]" 1
53 1 12 LYS H 1 12 LYS HD3 . . 4.750 3.881 3.124 4.762 0.012 4 0 "[ . 1]" 1
54 1 12 LYS H 1 12 LYS HE2 . . 5.500 5.062 3.932 5.605 0.105 3 0 "[ . 1]" 1
55 1 12 LYS H 1 12 LYS HE3 . . 5.500 4.915 4.484 5.529 0.029 6 0 "[ . 1]" 1
56 1 12 LYS H 1 12 LYS HG2 . . 4.660 2.921 2.111 3.634 . 0 0 "[ . 1]" 1
57 1 12 LYS H 1 12 LYS HG3 . . 4.660 2.982 2.097 3.811 . 0 0 "[ . 1]" 1
58 1 13 ILE H 1 13 ILE HB . . 4.050 2.761 2.479 3.673 . 0 0 "[ . 1]" 1
59 1 13 ILE H 1 13 ILE MD . . 5.500 3.603 3.170 4.469 . 0 0 "[ . 1]" 1
60 1 13 ILE H 1 13 ILE MG . . 4.550 3.311 2.041 3.784 . 0 0 "[ . 1]" 1
61 1 13 ILE MG 1 14 LEU H . . 5.500 3.458 2.572 4.089 . 0 0 "[ . 1]" 1
62 1 14 LEU H 1 14 LEU HB2 . . 3.930 2.506 2.412 2.588 . 0 0 "[ . 1]" 1
63 1 14 LEU H 1 14 LEU HB3 . . 3.930 2.595 2.439 3.612 . 0 0 "[ . 1]" 1
64 1 14 LEU H 1 14 LEU HG . . 4.470 4.261 2.396 4.479 0.009 6 0 "[ . 1]" 1
65 1 15 ALA H 1 15 ALA MB . . 3.100 2.235 2.212 2.252 . 0 0 "[ . 1]" 1
66 1 15 ALA MB 1 16 ALA H . . 3.280 2.800 2.508 3.002 . 0 0 "[ . 1]" 1
67 1 16 ALA H 1 16 ALA MB . . 3.380 2.257 2.233 2.305 . 0 0 "[ . 1]" 1
68 1 16 ALA MB 1 17 ALA H . . 4.600 2.569 2.283 2.805 . 0 0 "[ . 1]" 1
69 1 17 ALA H 1 17 ALA MB . . 2.830 2.257 2.235 2.315 . 0 0 "[ . 1]" 1
70 1 18 PHE H 1 18 PHE HB2 . . 3.140 2.664 2.575 2.922 . 0 0 "[ . 1]" 1
71 1 18 PHE H 1 18 PHE QB . . 2.750 2.277 2.208 2.374 . 0 0 "[ . 1]" 1
72 1 18 PHE H 1 18 PHE HB3 . . 3.140 2.486 2.285 2.617 . 0 0 "[ . 1]" 1
73 1 19 LYS H 1 19 LYS HA . . 2.930 2.902 2.831 2.936 0.006 1 0 "[ . 1]" 1
74 1 19 LYS H 1 19 LYS HB2 . . 4.180 2.980 2.509 3.863 . 0 0 "[ . 1]" 1
75 1 19 LYS H 1 19 LYS QB . . 3.590 2.705 2.466 3.249 . 0 0 "[ . 1]" 1
76 1 19 LYS H 1 19 LYS HB3 . . 4.180 3.481 2.681 3.757 . 0 0 "[ . 1]" 1
77 1 19 LYS H 1 19 LYS QD . . 5.340 4.304 3.535 5.323 . 0 0 "[ . 1]" 1
78 1 19 LYS H 1 19 LYS QE . . 5.340 4.884 4.099 6.294 0.954 6 1 "[ .+ 1]" 1
79 1 19 LYS H 1 19 LYS QG . . 3.420 2.877 2.375 4.155 0.735 2 2 "[ + .- 1]" 1
stop_
save_
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