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 |
|
|
638289 |
6qxb   |
34366 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qxb
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 109
_Distance_constraint_stats_list.Viol_count 526
_Distance_constraint_stats_list.Viol_total 2750.970
_Distance_constraint_stats_list.Viol_max 0.707
_Distance_constraint_stats_list.Viol_rms 0.1371
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0631
_Distance_constraint_stats_list.Viol_average_violations_only 0.2615
_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 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 2.760 0.112 2 0 "[ . 1 . 2]"
1 4 TRP 26.985 0.707 14 20 [-************+******]
1 5 PHE 7.647 0.284 15 0 "[ . 1 . 2]"
1 6 SER 23.158 0.492 16 0 "[ . 1 . 2]"
1 7 LYS 12.095 0.427 10 0 "[ . 1 . 2]"
1 8 PHE 25.953 0.492 16 0 "[ . 1 . 2]"
1 9 LEU 31.414 0.457 10 0 "[ . 1 . 2]"
1 10 GLY 12.511 0.376 12 0 "[ . 1 . 2]"
1 11 ARG 28.316 0.575 13 15 "[** *** * ** +****-*2]"
1 12 ILE 18.664 0.392 7 0 "[ . 1 . 2]"
1 13 LEU 25.220 0.575 13 15 "[** *** * ** +****-*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 PHE HA 1 2 VAL H . . 2.990 2.288 2.118 2.969 . 0 0 "[ . 1 . 2]" 1
2 1 1 PHE QB 1 2 VAL H . . 4.680 3.513 2.453 4.183 . 0 0 "[ . 1 . 2]" 1
3 1 1 PHE QD 1 2 VAL HA . . 7.630 5.493 3.996 6.225 . 0 0 "[ . 1 . 2]" 1
4 1 1 PHE QD 1 2 VAL QG . . 8.920 5.070 3.260 5.640 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL H 1 2 VAL HB . . 3.360 3.035 2.855 3.420 0.060 12 0 "[ . 1 . 2]" 1
6 1 2 VAL HA 1 2 VAL HB . . 2.960 2.921 2.381 3.059 0.099 4 0 "[ . 1 . 2]" 1
7 1 2 VAL HA 1 4 TRP H . . 4.110 4.169 4.079 4.222 0.112 2 0 "[ . 1 . 2]" 1
8 1 2 VAL QG 1 4 TRP HE1 . . 7.230 4.358 3.313 4.691 . 0 0 "[ . 1 . 2]" 1
9 1 4 TRP H 1 4 TRP HB2 . . 3.450 3.742 3.728 3.758 0.308 20 0 "[ . 1 . 2]" 1
10 1 4 TRP H 1 4 TRP QB . . 2.990 2.730 2.697 2.752 . 0 0 "[ . 1 . 2]" 1
11 1 4 TRP H 1 4 TRP HB3 . . 3.450 2.805 2.767 2.832 . 0 0 "[ . 1 . 2]" 1
12 1 4 TRP H 1 4 TRP HD1 . . 3.300 2.564 2.523 2.602 . 0 0 "[ . 1 . 2]" 1
13 1 4 TRP HA 1 4 TRP HB2 . . 3.020 2.500 2.484 2.516 . 0 0 "[ . 1 . 2]" 1
14 1 4 TRP HA 1 4 TRP QB . . 2.630 2.153 2.144 2.165 . 0 0 "[ . 1 . 2]" 1
15 1 4 TRP HA 1 4 TRP HB3 . . 3.020 2.349 2.336 2.362 . 0 0 "[ . 1 . 2]" 1
16 1 4 TRP HA 1 4 TRP HD1 . . 3.730 4.418 4.406 4.437 0.707 14 20 [-************+******] 1
17 1 4 TRP HA 1 5 PHE H . . 3.240 3.511 3.500 3.524 0.284 15 0 "[ . 1 . 2]" 1
18 1 4 TRP HA 1 7 LYS H . . 4.070 3.192 3.062 3.528 . 0 0 "[ . 1 . 2]" 1
19 1 4 TRP HA 1 7 LYS QB . . 4.800 2.147 2.087 2.310 . 0 0 "[ . 1 . 2]" 1
20 1 4 TRP QB 1 4 TRP HD1 . . 3.240 2.619 2.614 2.625 . 0 0 "[ . 1 . 2]" 1
21 1 4 TRP QB 1 5 PHE QD . . 7.200 5.712 5.085 5.933 . 0 0 "[ . 1 . 2]" 1
22 1 4 TRP HB2 1 4 TRP HD1 . . 3.790 3.826 3.820 3.833 0.043 10 0 "[ . 1 . 2]" 1
23 1 4 TRP HB3 1 4 TRP HD1 . . 3.790 2.667 2.661 2.673 . 0 0 "[ . 1 . 2]" 1
24 1 4 TRP HZ3 1 5 PHE HA . . 4.510 3.794 3.755 3.875 . 0 0 "[ . 1 . 2]" 1
25 1 5 PHE H 1 5 PHE HB2 . . 3.790 2.408 2.131 3.656 . 0 0 "[ . 1 . 2]" 1
26 1 5 PHE H 1 5 PHE HB3 . . 3.790 3.082 2.515 3.455 . 0 0 "[ . 1 . 2]" 1
27 1 5 PHE H 1 6 SER H . . 3.580 2.993 2.934 3.035 . 0 0 "[ . 1 . 2]" 1
28 1 5 PHE HA 1 6 SER H . . 3.420 3.531 3.491 3.566 0.146 10 0 "[ . 1 . 2]" 1
29 1 5 PHE HA 1 8 PHE QB . . 5.170 4.075 3.541 4.660 . 0 0 "[ . 1 . 2]" 1
30 1 5 PHE QB 1 6 SER H . . 3.530 2.865 2.559 3.384 . 0 0 "[ . 1 . 2]" 1
31 1 5 PHE QD 1 9 LEU QD . . 9.110 3.159 2.630 4.126 . 0 0 "[ . 1 . 2]" 1
32 1 6 SER H 1 6 SER HA . . 2.770 3.040 2.998 3.073 0.303 18 0 "[ . 1 . 2]" 1
33 1 6 SER H 1 7 LYS H . . 3.480 2.458 2.329 2.644 . 0 0 "[ . 1 . 2]" 1
34 1 6 SER H 1 7 LYS QB . . 5.080 4.226 3.848 4.731 . 0 0 "[ . 1 . 2]" 1
35 1 6 SER H 1 8 PHE H . . 3.860 4.237 4.104 4.352 0.492 16 0 "[ . 1 . 2]" 1
36 1 6 SER HA 1 7 LYS H . . 3.240 3.447 3.305 3.567 0.327 2 0 "[ . 1 . 2]" 1
37 1 6 SER HA 1 9 LEU H . . 3.610 3.662 3.559 3.788 0.178 1 0 "[ . 1 . 2]" 1
38 1 6 SER HA 1 9 LEU HB2 . . 3.390 3.475 3.200 3.688 0.298 10 0 "[ . 1 . 2]" 1
39 1 6 SER HA 1 9 LEU QB . . 2.950 2.545 2.447 2.679 . 0 0 "[ . 1 . 2]" 1
40 1 6 SER HA 1 9 LEU HB3 . . 3.390 2.631 2.492 2.827 . 0 0 "[ . 1 . 2]" 1
41 1 7 LYS H 1 7 LYS QG . . 4.260 3.465 2.425 3.986 . 0 0 "[ . 1 . 2]" 1
42 1 7 LYS H 1 8 PHE H . . 3.610 2.582 2.278 2.839 . 0 0 "[ . 1 . 2]" 1
43 1 7 LYS HA 1 7 LYS QD . . 5.050 3.744 2.890 4.157 . 0 0 "[ . 1 . 2]" 1
44 1 7 LYS HA 1 7 LYS QG . . 3.240 2.302 2.139 2.697 . 0 0 "[ . 1 . 2]" 1
45 1 7 LYS HA 1 8 PHE H . . 3.140 3.538 3.512 3.567 0.427 10 0 "[ . 1 . 2]" 1
46 1 7 LYS QB 1 8 PHE H . . 4.670 2.783 2.698 2.870 . 0 0 "[ . 1 . 2]" 1
47 1 8 PHE H 1 9 LEU H . . 3.610 2.585 2.476 2.696 . 0 0 "[ . 1 . 2]" 1
48 1 8 PHE HA 1 9 LEU H . . 3.450 3.599 3.546 3.642 0.192 9 0 "[ . 1 . 2]" 1
49 1 8 PHE HA 1 11 ARG H . . 3.480 3.854 3.823 3.877 0.397 17 0 "[ . 1 . 2]" 1
50 1 8 PHE QB 1 9 LEU H . . 4.770 2.935 2.384 3.559 . 0 0 "[ . 1 . 2]" 1
51 1 8 PHE QD 1 9 LEU H . . 7.630 3.307 2.331 4.116 . 0 0 "[ . 1 . 2]" 1
52 1 8 PHE QD 1 9 LEU QB . . 5.840 4.214 3.358 4.930 . 0 0 "[ . 1 . 2]" 1
53 1 8 PHE QD 1 12 ILE MD . . 6.790 2.710 2.521 2.867 . 0 0 "[ . 1 . 2]" 1
54 1 8 PHE QD 1 12 ILE QG . . 6.410 2.926 2.458 3.362 . 0 0 "[ . 1 . 2]" 1
55 1 8 PHE QE 1 12 ILE MD . . 7.160 2.907 2.717 3.123 . 0 0 "[ . 1 . 2]" 1
56 1 9 LEU H 1 9 LEU HB2 . . 3.300 2.241 2.211 2.265 . 0 0 "[ . 1 . 2]" 1
57 1 9 LEU H 1 9 LEU QB . . 2.880 2.153 2.131 2.170 . 0 0 "[ . 1 . 2]" 1
58 1 9 LEU H 1 9 LEU HB3 . . 3.300 2.789 2.737 2.836 . 0 0 "[ . 1 . 2]" 1
59 1 9 LEU H 1 9 LEU HG . . 4.010 4.437 4.404 4.467 0.457 10 0 "[ . 1 . 2]" 1
60 1 9 LEU H 1 10 GLY H . . 3.210 3.124 3.086 3.153 . 0 0 "[ . 1 . 2]" 1
61 1 9 LEU HA 1 9 LEU HG . . 3.610 2.378 2.348 2.412 . 0 0 "[ . 1 . 2]" 1
62 1 9 LEU HA 1 12 ILE HB . . 3.480 2.332 2.216 2.439 . 0 0 "[ . 1 . 2]" 1
63 1 9 LEU HA 1 12 ILE MD . . 5.030 3.417 2.496 4.543 . 0 0 "[ . 1 . 2]" 1
64 1 9 LEU HA 1 12 ILE QG . . 4.090 2.729 2.618 2.824 . 0 0 "[ . 1 . 2]" 1
65 1 9 LEU HA 1 12 ILE MG . . 4.130 3.802 3.667 3.929 . 0 0 "[ . 1 . 2]" 1
66 1 9 LEU HA 1 13 LEU H . . 3.580 3.756 3.694 3.856 0.276 12 0 "[ . 1 . 2]" 1
67 1 9 LEU QB 1 10 GLY H . . 3.060 2.641 2.580 2.702 . 0 0 "[ . 1 . 2]" 1
68 1 9 LEU HB2 1 10 GLY H . . 3.520 3.845 3.780 3.896 0.376 12 0 "[ . 1 . 2]" 1
69 1 9 LEU HB3 1 10 GLY H . . 3.520 2.691 2.626 2.755 . 0 0 "[ . 1 . 2]" 1
70 1 9 LEU QD 1 10 GLY H . . 7.190 3.671 3.597 3.740 . 0 0 "[ . 1 . 2]" 1
71 1 9 LEU HG 1 10 GLY H . . 4.230 4.531 4.498 4.553 0.323 2 0 "[ . 1 . 2]" 1
72 1 10 GLY H 1 10 GLY HA3 . . 2.930 2.395 2.380 2.408 . 0 0 "[ . 1 . 2]" 1
73 1 10 GLY H 1 11 ARG H . . 3.270 2.973 2.960 2.983 . 0 0 "[ . 1 . 2]" 1
74 1 10 GLY QA 1 11 ARG H . . 2.930 2.678 2.662 2.706 . 0 0 "[ . 1 . 2]" 1
75 1 10 GLY QA 1 13 LEU QB . . 4.660 3.017 3.001 3.040 . 0 0 "[ . 1 . 2]" 1
76 1 10 GLY HA3 1 11 ARG H . . 3.390 2.773 2.752 2.808 . 0 0 "[ . 1 . 2]" 1
77 1 10 GLY HA3 1 13 LEU QB . . 5.420 4.525 4.508 4.568 . 0 0 "[ . 1 . 2]" 1
78 1 11 ARG H 1 11 ARG HA . . 2.770 3.030 3.024 3.036 0.266 12 0 "[ . 1 . 2]" 1
79 1 11 ARG H 1 11 ARG QB . . 3.870 2.392 2.349 2.584 . 0 0 "[ . 1 . 2]" 1
80 1 11 ARG H 1 11 ARG HG2 . . 3.760 2.934 2.681 2.991 . 0 0 "[ . 1 . 2]" 1
81 1 11 ARG H 1 11 ARG QG . . 3.060 2.843 2.643 2.891 . 0 0 "[ . 1 . 2]" 1
82 1 11 ARG H 1 11 ARG HG3 . . 3.760 3.837 3.706 4.134 0.374 18 0 "[ . 1 . 2]" 1
83 1 11 ARG HA 1 11 ARG HD2 . . 3.300 2.839 2.204 3.041 . 0 0 "[ . 1 . 2]" 1
84 1 11 ARG HA 1 11 ARG QD . . 2.880 2.503 2.114 2.647 . 0 0 "[ . 1 . 2]" 1
85 1 11 ARG HA 1 11 ARG HD3 . . 3.300 2.815 2.199 3.073 . 0 0 "[ . 1 . 2]" 1
86 1 11 ARG HA 1 11 ARG HG2 . . 3.640 2.902 2.744 3.394 . 0 0 "[ . 1 . 2]" 1
87 1 11 ARG HA 1 11 ARG HG3 . . 3.640 3.808 3.783 3.869 0.229 7 0 "[ . 1 . 2]" 1
88 1 11 ARG HA 1 13 LEU H . . 3.950 4.480 4.378 4.525 0.575 13 15 "[** *** * ** +****-*2]" 1
89 1 12 ILE H 1 12 ILE HA . . 2.930 2.949 2.939 2.959 0.029 12 0 "[ . 1 . 2]" 1
90 1 12 ILE H 1 12 ILE HB . . 3.140 2.683 2.555 2.795 . 0 0 "[ . 1 . 2]" 1
91 1 12 ILE H 1 12 ILE MD . . 5.090 3.657 3.523 3.760 . 0 0 "[ . 1 . 2]" 1
92 1 12 ILE H 1 12 ILE HG12 . . 3.860 2.824 2.229 3.318 . 0 0 "[ . 1 . 2]" 1
93 1 12 ILE H 1 12 ILE HG13 . . 3.860 2.797 2.109 3.627 . 0 0 "[ . 1 . 2]" 1
94 1 12 ILE H 1 12 ILE MG . . 4.290 3.953 3.920 3.987 . 0 0 "[ . 1 . 2]" 1
95 1 12 ILE H 1 13 LEU H . . 2.960 2.809 2.758 2.858 . 0 0 "[ . 1 . 2]" 1
96 1 12 ILE H 1 13 LEU QD . . 7.160 4.184 4.137 4.219 . 0 0 "[ . 1 . 2]" 1
97 1 12 ILE HA 1 12 ILE HB . . 2.680 3.059 3.055 3.066 0.386 7 0 "[ . 1 . 2]" 1
98 1 12 ILE HA 1 12 ILE MD . . 4.410 3.287 2.318 4.072 . 0 0 "[ . 1 . 2]" 1
99 1 12 ILE HA 1 12 ILE HG12 . . 3.550 2.976 2.799 3.192 . 0 0 "[ . 1 . 2]" 1
100 1 12 ILE HA 1 12 ILE QG . . 3.090 2.835 2.654 3.051 . 0 0 "[ . 1 . 2]" 1
101 1 12 ILE HA 1 12 ILE HG13 . . 3.550 3.567 3.293 3.886 0.336 1 0 "[ . 1 . 2]" 1
102 1 12 ILE HA 1 12 ILE MG . . 3.640 2.520 2.453 2.592 . 0 0 "[ . 1 . 2]" 1
103 1 12 ILE HA 1 13 LEU H . . 3.170 3.556 3.550 3.562 0.392 7 0 "[ . 1 . 2]" 1
104 1 12 ILE HA 1 13 LEU QD . . 6.640 4.625 4.523 4.660 . 0 0 "[ . 1 . 2]" 1
105 1 12 ILE HB 1 13 LEU H . . 3.210 2.705 2.675 2.806 . 0 0 "[ . 1 . 2]" 1
106 1 12 ILE MD 1 13 LEU H . . 5.810 4.818 4.690 4.964 . 0 0 "[ . 1 . 2]" 1
107 1 12 ILE QG 1 13 LEU H . . 4.220 4.074 3.996 4.166 . 0 0 "[ . 1 . 2]" 1
108 1 12 ILE MG 1 13 LEU H . . 4.690 3.638 3.464 3.865 . 0 0 "[ . 1 . 2]" 1
109 1 13 LEU H 1 13 LEU HG . . 3.520 3.690 3.670 3.708 0.188 5 0 "[ . 1 . 2]" 1
stop_
save_
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