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 |
|
|
640230 |
6rsm   |
34406 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6rsm
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 93
_Distance_constraint_stats_list.Viol_count 264
_Distance_constraint_stats_list.Viol_total 626.462
_Distance_constraint_stats_list.Viol_max 0.900
_Distance_constraint_stats_list.Viol_rms 0.0722
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0168
_Distance_constraint_stats_list.Viol_average_violations_only 0.1186
_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 LYS 0.000 0.000 17 0 "[ . 1 . 2]"
1 2 PHE 0.956 0.567 9 1 "[ . +1 . 2]"
1 3 LYS 5.789 0.567 9 1 "[ . +1 . 2]"
1 4 LYS 1.435 0.234 20 0 "[ . 1 . 2]"
1 5 VAL 0.602 0.166 7 0 "[ . 1 . 2]"
1 6 ILE 15.919 0.501 16 1 "[ . 1 .+ 2]"
1 7 TRP 10.450 0.501 16 1 "[ . 1 .+ 2]"
1 8 LYS 0.978 0.139 17 0 "[ . 1 . 2]"
1 9 SER 1.029 0.059 5 0 "[ . 1 . 2]"
1 10 PHE 0.310 0.026 16 0 "[ . 1 . 2]"
1 11 LEU 6.891 0.900 13 5 "[ *. - 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 6 ILE HG13 1 6 ILE MG . . 3.140 2.992 2.369 3.203 0.063 8 0 "[ . 1 . 2]" 1
2 1 6 ILE H 1 6 ILE MG . . 3.890 3.848 3.596 3.991 0.101 19 0 "[ . 1 . 2]" 1
3 1 6 ILE HG12 1 6 ILE MG . . 3.310 2.520 2.095 3.202 . 0 0 "[ . 1 . 2]" 1
4 1 6 ILE HA 1 6 ILE MG . . 3.160 2.202 1.947 2.394 . 0 0 "[ . 1 . 2]" 1
5 1 6 ILE MG 1 9 SER H . . 3.630 3.256 1.884 3.654 0.024 8 0 "[ . 1 . 2]" 1
6 1 8 LYS QD 1 9 SER H . . 4.040 3.701 2.296 4.057 0.017 5 0 "[ . 1 . 2]" 1
7 1 9 SER H 1 10 PHE H . . 3.190 2.512 2.329 2.786 . 0 0 "[ . 1 . 2]" 1
8 1 8 LYS QB 1 9 SER H . . 3.970 3.063 2.525 3.550 . 0 0 "[ . 1 . 2]" 1
9 1 9 SER H 1 9 SER QB . . 3.380 2.231 2.053 2.605 . 0 0 "[ . 1 . 2]" 1
10 1 8 LYS HA 1 9 SER H . . 3.480 3.510 3.473 3.539 0.059 5 0 "[ . 1 . 2]" 1
11 1 8 LYS QG 1 9 SER H . . 4.330 3.159 1.943 4.310 . 0 0 "[ . 1 . 2]" 1
12 1 5 VAL HA 1 5 VAL QG . . 3.240 2.069 2.037 2.155 . 0 0 "[ . 1 . 2]" 1
13 1 6 ILE HA 1 6 ILE HG13 . . 4.160 3.463 2.547 4.210 0.050 10 0 "[ . 1 . 2]" 1
14 1 3 LYS QD 1 3 LYS HG3 . . 2.650 2.328 2.143 2.532 . 0 0 "[ . 1 . 2]" 1
15 1 3 LYS HB3 1 3 LYS HG3 . . 2.710 2.701 2.372 2.978 0.268 18 0 "[ . 1 . 2]" 1
16 1 1 LYS QB 1 2 PHE H . . 4.260 3.153 2.111 3.887 . 0 0 "[ . 1 . 2]" 1
17 1 1 LYS HA 1 2 PHE H . . 3.530 2.498 2.140 3.530 . 17 0 "[ . 1 . 2]" 1
18 1 2 PHE H 1 2 PHE HB2 . . 3.940 2.742 2.154 3.274 . 0 0 "[ . 1 . 2]" 1
19 1 2 PHE H 1 2 PHE QD . . 4.960 3.151 2.010 4.442 . 0 0 "[ . 1 . 2]" 1
20 1 11 LEU HA 1 11 LEU MD1 . . 4.540 3.303 2.259 3.791 . 0 0 "[ . 1 . 2]" 1
21 1 11 LEU HB3 1 11 LEU MD1 . . 3.160 2.598 2.195 3.194 0.034 16 0 "[ . 1 . 2]" 1
22 1 5 VAL H 1 5 VAL QG . . 3.210 2.356 1.949 2.716 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS HG2 1 5 VAL H . . 4.780 4.330 3.400 4.805 0.025 19 0 "[ . 1 . 2]" 1
24 1 5 VAL H 1 5 VAL HB . . 3.240 2.587 2.519 2.647 . 0 0 "[ . 1 . 2]" 1
25 1 4 LYS HG3 1 5 VAL H . . 4.540 4.051 2.860 4.622 0.082 5 0 "[ . 1 . 2]" 1
26 1 4 LYS QB 1 5 VAL H . . 3.830 2.475 1.928 3.996 0.166 7 0 "[ . 1 . 2]" 1
27 1 4 LYS HA 1 5 VAL H . . 2.900 2.491 2.192 2.666 . 0 0 "[ . 1 . 2]" 1
28 1 10 PHE H 1 11 LEU H . . 3.250 2.522 2.172 2.715 . 0 0 "[ . 1 . 2]" 1
29 1 9 SER QB 1 10 PHE H . . 3.970 2.781 2.610 3.378 . 0 0 "[ . 1 . 2]" 1
30 1 10 PHE H 1 10 PHE QB . . 3.130 2.252 2.158 2.411 . 0 0 "[ . 1 . 2]" 1
31 1 9 SER HA 1 10 PHE H . . 3.500 3.515 3.509 3.526 0.026 16 0 "[ . 1 . 2]" 1
32 1 8 LYS QB 1 8 LYS QZ . . 4.350 2.974 2.002 4.059 . 0 0 "[ . 1 . 2]" 1
33 1 5 VAL QG 1 6 ILE H . . 3.330 2.337 1.983 2.674 . 0 0 "[ . 1 . 2]" 1
34 1 6 ILE H 1 6 ILE HG13 . . 3.750 2.759 2.084 3.757 0.007 5 0 "[ . 1 . 2]" 1
35 1 5 VAL HB 1 6 ILE H . . 4.230 4.064 3.783 4.233 0.003 19 0 "[ . 1 . 2]" 1
36 1 5 VAL HA 1 6 ILE H . . 2.930 2.177 2.140 2.258 . 0 0 "[ . 1 . 2]" 1
37 1 6 ILE H 1 6 ILE HG12 . . 3.740 3.142 1.974 3.841 0.101 1 0 "[ . 1 . 2]" 1
38 1 6 ILE H 1 6 ILE HB . . 3.330 3.087 2.485 3.710 0.380 19 0 "[ . 1 . 2]" 1
39 1 6 ILE H 1 6 ILE MD . . 4.060 3.570 1.878 4.373 0.313 19 0 "[ . 1 . 2]" 1
40 1 10 PHE H 1 10 PHE QD . . 5.380 2.419 2.006 3.256 . 0 0 "[ . 1 . 2]" 1
41 1 10 PHE HA 1 10 PHE QD . . 3.990 2.785 2.005 3.125 . 0 0 "[ . 1 . 2]" 1
42 1 11 LEU H 1 11 LEU MD1 . . 4.690 4.238 3.109 4.615 . 0 0 "[ . 1 . 2]" 1
43 1 10 PHE QB 1 11 LEU H . . 3.960 2.701 2.511 2.921 . 0 0 "[ . 1 . 2]" 1
44 1 11 LEU H 1 11 LEU HB2 . . 3.240 2.604 2.044 3.200 . 0 0 "[ . 1 . 2]" 1
45 1 4 LYS QD 1 4 LYS HG3 . . 2.610 2.415 2.147 2.530 . 0 0 "[ . 1 . 2]" 1
46 1 4 LYS HA 1 4 LYS QD . . 4.370 3.522 2.110 4.322 . 0 0 "[ . 1 . 2]" 1
47 1 2 PHE HB2 1 3 LYS H . . 4.400 3.959 3.569 4.438 0.038 6 0 "[ . 1 . 2]" 1
48 1 4 LYS H 1 4 LYS HG2 . . 4.100 2.618 1.984 4.067 . 0 0 "[ . 1 . 2]" 1
49 1 4 LYS H 1 4 LYS HG3 . . 3.910 3.489 2.252 4.144 0.234 20 0 "[ . 1 . 2]" 1
50 1 4 LYS H 1 4 LYS QZ . . 5.500 4.700 2.498 5.483 . 0 0 "[ . 1 . 2]" 1
51 1 4 LYS H 1 4 LYS QB . . 3.090 2.650 2.182 3.218 0.128 20 0 "[ . 1 . 2]" 1
52 1 3 LYS HA 1 4 LYS H . . 2.920 2.567 2.302 2.846 . 0 0 "[ . 1 . 2]" 1
53 1 4 LYS H 1 4 LYS QD . . 4.030 3.318 1.941 4.054 0.024 20 0 "[ . 1 . 2]" 1
54 1 2 PHE HA 1 2 PHE QD . . 3.500 2.739 2.117 3.100 . 0 0 "[ . 1 . 2]" 1
55 1 7 TRP HH2 1 11 LEU HA . . 3.920 3.840 3.346 3.956 0.036 20 0 "[ . 1 . 2]" 1
56 1 1 LYS HA 1 1 LYS QD . . 3.930 3.389 1.997 3.926 . 0 0 "[ . 1 . 2]" 1
57 1 3 LYS HA 1 3 LYS QE . . 5.500 4.133 2.295 5.324 . 0 0 "[ . 1 . 2]" 1
58 1 10 PHE H 1 10 PHE QE . . 4.690 4.622 4.310 4.694 0.004 16 0 "[ . 1 . 2]" 1
59 1 4 LYS QB 1 4 LYS QE . . 4.400 3.187 2.073 3.726 . 0 0 "[ . 1 . 2]" 1
60 1 4 LYS H 1 4 LYS QE . . 5.500 4.517 3.454 5.317 . 0 0 "[ . 1 . 2]" 1
61 1 8 LYS HA 1 8 LYS QZ . . 5.340 4.803 4.113 5.368 0.028 18 0 "[ . 1 . 2]" 1
62 1 11 LEU HB2 1 11 LEU MD1 . . 3.470 2.358 2.127 3.169 . 0 0 "[ . 1 . 2]" 1
63 1 8 LYS H 1 8 LYS QD . . 3.320 2.689 1.943 3.459 0.139 17 0 "[ . 1 . 2]" 1
64 1 8 LYS H 1 8 LYS QB . . 3.640 2.530 2.302 2.627 . 0 0 "[ . 1 . 2]" 1
65 1 7 TRP QB 1 8 LYS H . . 3.580 2.728 2.407 3.503 . 0 0 "[ . 1 . 2]" 1
66 1 8 LYS H 1 8 LYS QZ . . 5.170 4.141 2.423 5.110 . 0 0 "[ . 1 . 2]" 1
67 1 8 LYS H 1 8 LYS QG . . 3.580 2.230 1.862 2.580 . 0 0 "[ . 1 . 2]" 1
68 1 7 TRP HA 1 8 LYS H . . 3.540 3.518 3.494 3.563 0.023 19 0 "[ . 1 . 2]" 1
69 1 1 LYS HA 1 1 LYS QE . . 5.420 4.428 2.028 5.279 . 0 0 "[ . 1 . 2]" 1
70 1 3 LYS H 1 3 LYS HG3 . . 3.950 3.478 1.951 4.234 0.284 10 0 "[ . 1 . 2]" 1
71 1 3 LYS H 1 3 LYS HG2 . . 4.280 2.855 1.997 4.206 . 0 0 "[ . 1 . 2]" 1
72 1 2 PHE HB3 1 3 LYS H . . 3.870 2.888 2.098 4.437 0.567 9 1 "[ . +1 . 2]" 1
73 1 3 LYS H 1 3 LYS QD . . 4.000 3.053 1.932 4.011 0.011 5 0 "[ . 1 . 2]" 1
74 1 3 LYS H 1 4 LYS H . . 3.760 3.181 2.628 3.728 . 0 0 "[ . 1 . 2]" 1
75 1 3 LYS H 1 3 LYS QE . . 3.560 2.997 1.960 3.590 0.030 3 0 "[ . 1 . 2]" 1
76 1 2 PHE HA 1 3 LYS H . . 2.980 2.483 2.138 2.992 0.012 9 0 "[ . 1 . 2]" 1
77 1 3 LYS H 1 3 LYS HB3 . . 3.740 3.476 2.750 3.986 0.246 5 0 "[ . 1 . 2]" 1
78 1 3 LYS H 1 3 LYS HB2 . . 3.930 3.504 2.325 3.839 . 0 0 "[ . 1 . 2]" 1
79 1 6 ILE HA 1 6 ILE MD . . 3.750 3.632 1.999 3.945 0.195 20 0 "[ . 1 . 2]" 1
80 1 6 ILE HB 1 6 ILE MD . . 3.520 2.591 2.089 3.216 . 0 0 "[ . 1 . 2]" 1
81 1 8 LYS HA 1 8 LYS QG . . 3.840 2.909 2.387 3.421 . 0 0 "[ . 1 . 2]" 1
82 1 11 LEU H 1 11 LEU HB3 . . 3.750 3.138 2.185 3.852 0.102 15 0 "[ . 1 . 2]" 1
83 1 11 LEU HA 1 11 LEU MD2 . . 3.080 2.797 1.994 3.980 0.900 13 5 "[ *. - 1 +*.* 2]" 1
84 1 11 LEU H 1 11 LEU MD2 . . 4.270 4.149 2.508 4.443 0.173 12 0 "[ . 1 . 2]" 1
85 1 11 LEU HB3 1 11 LEU MD2 . . 2.890 2.375 2.100 3.187 0.297 20 0 "[ . 1 . 2]" 1
86 1 7 TRP QB 1 7 TRP HD1 . . 3.170 2.527 2.496 2.660 . 0 0 "[ . 1 . 2]" 1
87 1 11 LEU HA 1 11 LEU HG . . 4.000 2.787 2.124 3.639 . 0 0 "[ . 1 . 2]" 1
88 1 11 LEU H 1 11 LEU HG . . 3.890 3.901 3.650 3.998 0.108 20 0 "[ . 1 . 2]" 1
89 1 6 ILE MG 1 7 TRP H . . 3.700 3.572 2.627 4.140 0.440 1 0 "[ . 1 . 2]" 1
90 1 6 ILE H 1 7 TRP H . . 3.670 3.298 2.172 3.877 0.207 19 0 "[ . 1 . 2]" 1
91 1 7 TRP H 1 7 TRP QB . . 3.130 2.254 2.108 2.431 . 0 0 "[ . 1 . 2]" 1
92 1 6 ILE HA 1 7 TRP H . . 2.940 2.602 2.141 3.441 0.501 16 1 "[ . 1 .+ 2]" 1
93 1 6 ILE HB 1 7 TRP H . . 3.810 3.818 3.067 4.140 0.330 19 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 441.555
_Distance_constraint_stats_list.Viol_max 0.865
_Distance_constraint_stats_list.Viol_rms 0.1784
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3680
_Distance_constraint_stats_list.Viol_average_violations_only 0.3680
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 7 TRP 22.078 0.865 20 10 "[ **. * *- * *** +]"
1 11 LEU 22.078 0.865 20 10 "[ **. * *- * *** +]"
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 7 TRP O 1 11 LEU H . . 1.700 1.974 1.797 2.348 0.648 20 2 "[ . 1 - . +]" 2
2 1 7 TRP C 1 11 LEU H . . 2.600 3.130 2.951 3.465 0.865 20 10 "[ **. * ** * *-* +]" 2
3 1 7 TRP O 1 11 LEU N . . 2.600 2.899 2.742 3.141 0.541 20 3 "[ . - * . +]" 2
stop_
save_
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