NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
647672 |
6u7s   |
30668 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6u7s
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 92
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 13.421
_Distance_constraint_stats_list.Viol_max 0.081
_Distance_constraint_stats_list.Viol_rms 0.0041
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0292
_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 ARG 0.004 0.004 11 0 "[ . 1 . 2]"
1 3 CYS 0.004 0.004 11 0 "[ . 1 . 2]"
1 4 TYR 0.244 0.061 8 0 "[ . 1 . 2]"
1 5 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 SER 0.054 0.045 14 0 "[ . 1 . 2]"
1 7 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.189 0.061 8 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PHE 0.423 0.081 2 0 "[ . 1 . 2]"
1 13 PRO 0.423 0.081 2 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 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 2 ARG H 1 2 ARG HG2 3.580 . 5.360 4.333 2.956 5.049 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 2 ARG HG3 3.580 . 5.360 3.858 2.311 4.811 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG HA 1 3 CYS H 2.355 . 2.910 2.182 2.086 2.280 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS HA 1 4 TYR H 2.430 . 3.060 2.114 2.046 2.247 . 0 0 "[ . 1 . 2]" 1
5 1 4 TYR HA 1 5 LYS H 2.430 . 3.060 2.158 2.077 2.300 . 0 0 "[ . 1 . 2]" 1
6 1 5 LYS HA 1 6 SER H 2.675 . 3.550 2.487 2.011 3.473 . 0 0 "[ . 1 . 2]" 1
7 1 6 SER HA 1 7 LYS H 2.625 . 3.450 2.524 2.069 2.731 . 0 0 "[ . 1 . 2]" 1
8 1 7 LYS H 1 7 LYS HB3 2.900 . 4.000 3.304 2.344 3.791 . 0 0 "[ . 1 . 2]" 1
9 1 7 LYS H 1 7 LYS HB2 2.900 . 4.000 2.872 2.429 3.885 . 0 0 "[ . 1 . 2]" 1
10 1 8 PRO HA 1 9 PRO HD2 2.690 . 3.580 2.672 2.194 3.147 . 0 0 "[ . 1 . 2]" 1
11 1 8 PRO HA 1 9 PRO HD3 2.690 . 3.580 2.147 1.904 2.489 . 0 0 "[ . 1 . 2]" 1
12 1 9 PRO HA 1 10 ILE H 2.400 . 3.000 2.133 2.081 2.224 . 0 0 "[ . 1 . 2]" 1
13 1 10 ILE H 1 10 ILE HB 2.900 . 4.000 2.684 2.443 3.754 . 0 0 "[ . 1 . 2]" 1
14 1 10 ILE H 1 10 ILE HG13 3.415 . 5.030 2.885 2.167 4.582 . 0 0 "[ . 1 . 2]" 1
15 1 10 ILE H 1 10 ILE MG 3.240 . 4.680 3.514 1.888 3.825 . 0 0 "[ . 1 . 2]" 1
16 1 10 ILE HA 1 11 CYS H 2.380 . 2.960 2.138 2.092 2.191 . 0 0 "[ . 1 . 2]" 1
17 1 11 CYS HA 1 12 PHE H 2.390 . 2.980 2.062 1.972 2.172 . 0 0 "[ . 1 . 2]" 1
18 1 12 PHE H 1 12 PHE HB2 2.585 . 3.370 2.485 2.372 2.559 . 0 0 "[ . 1 . 2]" 1
19 1 12 PHE HA 1 13 PRO HD2 2.505 . 3.210 2.143 1.992 2.353 . 0 0 "[ . 1 . 2]" 1
20 1 12 PHE HA 1 13 PRO HD3 2.660 . 3.520 2.359 1.975 2.635 . 0 0 "[ . 1 . 2]" 1
21 1 14 ASP H 1 14 ASP HB2 2.895 . 3.990 2.700 2.375 3.695 . 0 0 "[ . 1 . 2]" 1
22 1 14 ASP H 1 14 ASP HB3 2.895 . 3.990 2.927 2.456 3.682 . 0 0 "[ . 1 . 2]" 1
23 1 4 TYR H 1 11 CYS HA 3.085 . 4.370 3.363 2.924 3.783 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS HA 1 12 PHE H 3.040 . 4.280 3.260 2.585 3.567 . 0 0 "[ . 1 . 2]" 1
25 1 6 SER HB2 1 7 LYS H 3.070 . 4.340 3.275 2.085 4.228 . 0 0 "[ . 1 . 2]" 1
26 1 6 SER HB3 1 7 LYS H 3.070 . 4.340 2.917 2.140 3.925 . 0 0 "[ . 1 . 2]" 1
27 1 13 PRO HD2 1 14 ASP H 3.085 . 4.370 3.366 3.032 3.721 . 0 0 "[ . 1 . 2]" 1
28 1 12 PHE HB3 1 14 ASP H 2.860 . 3.920 3.032 2.681 3.334 . 0 0 "[ . 1 . 2]" 1
29 1 11 CYS HB2 1 12 PHE H 3.450 . 5.100 4.230 4.002 4.508 . 0 0 "[ . 1 . 2]" 1
30 1 11 CYS HB3 1 12 PHE H 3.450 . 5.100 3.576 2.905 4.411 . 0 0 "[ . 1 . 2]" 1
31 1 4 TYR HB2 1 5 LYS H 3.220 . 4.640 4.108 3.795 4.366 . 0 0 "[ . 1 . 2]" 1
32 1 4 TYR HB3 1 5 LYS H 3.220 . 4.640 3.236 2.532 4.212 . 0 0 "[ . 1 . 2]" 1
33 1 2 ARG H 1 12 PHE HB2 3.085 . 4.370 3.121 2.792 3.504 . 0 0 "[ . 1 . 2]" 1
34 1 4 TYR H 1 10 ILE H 3.005 . 4.210 3.403 2.888 4.095 . 0 0 "[ . 1 . 2]" 1
35 1 6 SER H 1 7 LYS H 3.270 . 4.740 4.341 4.212 4.608 . 0 0 "[ . 1 . 2]" 1
36 1 5 LYS H 1 6 SER H 3.290 . 4.780 3.471 2.114 4.252 . 0 0 "[ . 1 . 2]" 1
37 1 11 CYS H 1 12 PHE H 3.650 . 5.500 4.213 3.944 4.371 . 0 0 "[ . 1 . 2]" 1
38 1 4 TYR H 1 5 LYS H 3.265 . 4.730 4.392 4.125 4.545 . 0 0 "[ . 1 . 2]" 1
39 1 2 ARG H 1 12 PHE H 3.320 . 4.840 3.327 2.835 4.406 . 0 0 "[ . 1 . 2]" 1
40 1 12 PHE H 1 12 PHE QD 3.195 . 4.590 2.650 2.382 3.436 . 0 0 "[ . 1 . 2]" 1
41 1 4 TYR H 1 4 TYR QD 3.350 . 4.900 2.855 2.240 4.279 . 0 0 "[ . 1 . 2]" 1
42 1 4 TYR H 1 10 ILE HB 3.450 . 5.100 3.802 2.911 5.161 0.061 8 0 "[ . 1 . 2]" 1
43 1 4 TYR H 1 10 ILE MG 3.480 . 5.160 4.153 2.414 5.213 0.053 18 0 "[ . 1 . 2]" 1
44 1 12 PHE QD 1 13 PRO HD2 3.090 . 4.380 3.195 2.916 3.711 . 0 0 "[ . 1 . 2]" 1
45 1 12 PHE HA 1 12 PHE QD 3.245 . 4.690 2.846 2.189 3.191 . 0 0 "[ . 1 . 2]" 1
46 1 11 CYS HA 1 12 PHE QD 3.425 . 5.050 3.785 3.236 4.664 . 0 0 "[ . 1 . 2]" 1
47 1 3 CYS HA 1 12 PHE QD 3.545 . 5.290 4.219 2.862 5.213 . 0 0 "[ . 1 . 2]" 1
48 1 2 ARG HB2 1 12 PHE QD 3.520 . 5.240 3.444 2.229 4.860 . 0 0 "[ . 1 . 2]" 1
49 1 2 ARG HB3 1 12 PHE QD 3.520 . 5.240 2.883 2.092 3.615 . 0 0 "[ . 1 . 2]" 1
50 1 4 TYR HA 1 4 TYR QD 3.150 . 4.500 2.793 2.427 3.104 . 0 0 "[ . 1 . 2]" 1
51 1 3 CYS HA 1 11 CYS HA 2.545 . 3.290 2.055 1.895 2.262 . 0 0 "[ . 1 . 2]" 1
52 1 10 ILE H 1 10 ILE HG12 3.415 . 5.030 3.280 2.094 4.734 . 0 0 "[ . 1 . 2]" 1
53 1 5 LYS H 1 5 LYS HD2 3.650 . 5.500 4.431 3.605 4.910 . 0 0 "[ . 1 . 2]" 1
54 1 5 LYS H 1 5 LYS HD3 3.650 . 5.500 4.447 3.221 5.052 . 0 0 "[ . 1 . 2]" 1
55 1 2 ARG HG2 1 3 CYS H 3.650 . 5.500 4.752 3.375 5.424 . 0 0 "[ . 1 . 2]" 1
56 1 2 ARG HG3 1 3 CYS H 3.650 . 5.500 4.441 3.335 5.504 0.004 11 0 "[ . 1 . 2]" 1
57 1 12 PHE HB2 1 13 PRO HD2 2.915 . 4.030 4.044 3.956 4.111 0.081 2 0 "[ . 1 . 2]" 1
58 1 12 PHE HB3 1 13 PRO HD2 2.565 . 3.330 2.676 2.591 2.776 . 0 0 "[ . 1 . 2]" 1
59 1 7 LYS HA 1 9 PRO HD2 3.355 . 4.910 3.997 3.329 4.509 . 0 0 "[ . 1 . 2]" 1
60 1 7 LYS HA 1 9 PRO HD3 3.355 . 4.910 2.701 2.084 3.039 . 0 0 "[ . 1 . 2]" 1
61 1 10 ILE HA 1 10 ILE MG 2.955 . 4.110 2.472 2.286 3.230 . 0 0 "[ . 1 . 2]" 1
62 1 10 ILE HA 1 10 ILE MD 3.190 . 4.580 3.466 2.061 4.220 . 0 0 "[ . 1 . 2]" 1
63 1 10 ILE HB 1 10 ILE MD 2.985 . 4.170 2.601 2.402 3.258 . 0 0 "[ . 1 . 2]" 1
64 1 10 ILE MG 1 11 CYS H 3.205 . 4.610 3.251 2.745 4.282 . 0 0 "[ . 1 . 2]" 1
65 1 2 ARG H 1 2 ARG QB 2.605 . 3.410 2.559 2.251 2.789 . 0 0 "[ . 1 . 2]" 1
66 1 2 ARG H 1 2 ARG QG 3.240 . 4.680 3.525 2.274 4.233 . 0 0 "[ . 1 . 2]" 1
67 1 2 ARG HA 1 2 ARG QG 2.730 . 3.660 2.753 2.345 3.145 . 0 0 "[ . 1 . 2]" 1
68 1 2 ARG HA 1 2 ARG QD 3.570 . 5.340 3.257 2.109 4.261 . 0 0 "[ . 1 . 2]" 1
69 1 2 ARG QB 1 2 ARG QG 1.990 . 2.180 2.047 1.984 2.089 . 0 0 "[ . 1 . 2]" 1
70 1 2 ARG QB 1 2 ARG HE 3.105 . 4.410 2.951 1.828 3.965 . 0 0 "[ . 1 . 2]" 1
71 1 2 ARG QB 1 3 CYS H 3.035 . 4.270 3.740 3.218 4.008 . 0 0 "[ . 1 . 2]" 1
72 1 2 ARG QB 1 12 PHE QD 3.120 . 4.440 2.512 2.080 3.298 . 0 0 "[ . 1 . 2]" 1
73 1 2 ARG QG 1 3 CYS H 3.320 . 4.840 3.969 3.160 4.776 . 0 0 "[ . 1 . 2]" 1
74 1 3 CYS H 1 3 CYS QB 2.620 . 3.440 2.542 2.399 2.713 . 0 0 "[ . 1 . 2]" 1
75 1 3 CYS QB 1 4 TYR H 2.865 . 3.930 3.106 2.960 3.214 . 0 0 "[ . 1 . 2]" 1
76 1 4 TYR H 1 4 TYR QB 2.615 . 3.430 2.424 2.321 2.514 . 0 0 "[ . 1 . 2]" 1
77 1 4 TYR QB 1 5 LYS H 2.835 . 3.870 3.103 2.497 3.704 . 0 0 "[ . 1 . 2]" 1
78 1 4 TYR QB 1 6 SER H 3.230 . 4.660 3.649 2.337 4.705 0.045 14 0 "[ . 1 . 2]" 1
79 1 4 TYR QB 1 10 ILE H 3.045 . 4.290 2.964 2.136 4.016 . 0 0 "[ . 1 . 2]" 1
80 1 4 TYR QB 1 10 ILE MG 3.260 . 4.720 3.829 1.955 4.741 0.021 16 0 "[ . 1 . 2]" 1
81 1 5 LYS H 1 5 LYS QB 2.625 . 3.450 2.514 2.228 2.797 . 0 0 "[ . 1 . 2]" 1
82 1 5 LYS H 1 5 LYS QG 3.345 . 4.890 2.447 1.883 4.054 . 0 0 "[ . 1 . 2]" 1
83 1 6 SER QB 1 7 LYS H 2.640 . 3.480 2.531 2.070 3.346 . 0 0 "[ . 1 . 2]" 1
84 1 7 LYS H 1 7 LYS QG 3.420 . 5.040 3.119 2.226 4.086 . 0 0 "[ . 1 . 2]" 1
85 1 7 LYS HA 1 9 PRO QD 2.945 . 4.090 2.658 2.064 2.994 . 0 0 "[ . 1 . 2]" 1
86 1 8 PRO HA 1 9 PRO QD 2.425 . 3.050 2.005 1.873 2.153 . 0 0 "[ . 1 . 2]" 1
87 1 8 PRO QB 1 9 PRO QD 2.870 . 3.940 2.620 2.322 3.110 . 0 0 "[ . 1 . 2]" 1
88 1 10 ILE H 1 10 ILE QG 3.095 . 4.390 2.456 2.043 4.022 . 0 0 "[ . 1 . 2]" 1
89 1 11 CYS H 1 11 CYS QB 2.735 . 3.670 2.497 2.380 2.657 . 0 0 "[ . 1 . 2]" 1
90 1 11 CYS QB 1 12 PHE H 3.100 . 4.400 3.357 2.840 3.971 . 0 0 "[ . 1 . 2]" 1
91 1 13 PRO QB 1 14 ASP H 2.915 . 4.030 3.290 2.501 3.847 . 0 0 "[ . 1 . 2]" 1
92 1 14 ASP H 1 14 ASP QB 2.600 . 3.400 2.382 2.231 2.671 . 0 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 2
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 2 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 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 2 ARG O 1 12 PHE H 0.000 . 2.000 1.801 1.702 1.877 . 0 0 "[ . 1 . 2]" 2
2 1 2 ARG O 1 12 PHE N 0.000 . 3.000 2.766 2.671 2.817 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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