NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
647634 |
6u7q   |
30666 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6u7q
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 94
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 4.561
_Distance_constraint_stats_list.Viol_max 0.104
_Distance_constraint_stats_list.Viol_rms 0.0027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0207
_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 10 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 0.069 0.025 11 0 "[ . 1 . 2]"
1 5 LYS 0.046 0.025 11 0 "[ . 1 . 2]"
1 6 SER 0.030 0.017 12 0 "[ . 1 . 2]"
1 7 ILE 0.155 0.104 18 0 "[ . 1 . 2]"
1 8 PRO 0.104 0.104 18 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 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 HB3 1 2 ARG HE 3.650 . 5.500 2.946 1.796 4.574 0.004 10 0 "[ . 1 . 2]" 1
2 1 2 ARG HB2 1 2 ARG HE 3.650 . 5.500 2.937 1.819 4.445 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG HA 1 3 CYS H 2.335 . 2.870 2.189 2.104 2.271 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS HA 1 4 THR H 2.340 . 2.880 2.216 2.152 2.379 . 0 0 "[ . 1 . 2]" 1
5 1 4 THR H 1 11 CYS HA 2.990 . 4.180 3.657 3.512 3.816 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS HA 1 12 PHE H 2.945 . 4.090 3.345 3.016 3.573 . 0 0 "[ . 1 . 2]" 1
7 1 4 THR HA 1 5 LYS H 2.355 . 2.910 2.179 2.022 2.304 . 0 0 "[ . 1 . 2]" 1
8 1 6 SER HA 1 7 ILE H 2.500 . 3.200 2.313 2.144 2.734 . 0 0 "[ . 1 . 2]" 1
9 1 7 ILE H 1 7 ILE HB 2.765 . 3.730 3.401 2.442 3.761 0.031 15 0 "[ . 1 . 2]" 1
10 1 7 ILE H 1 7 ILE HG13 3.385 . 4.970 3.222 1.959 4.221 . 0 0 "[ . 1 . 2]" 1
11 1 7 ILE H 1 7 ILE HG12 3.385 . 4.970 2.408 1.917 4.405 . 0 0 "[ . 1 . 2]" 1
12 1 7 ILE H 1 7 ILE MG 3.350 . 4.900 2.861 2.188 3.864 . 0 0 "[ . 1 . 2]" 1
13 1 7 ILE H 1 7 ILE MD 3.610 . 5.420 3.465 1.786 3.883 0.014 19 0 "[ . 1 . 2]" 1
14 1 7 ILE HA 1 8 PRO HA 2.715 . 3.630 2.227 1.866 2.713 . 0 0 "[ . 1 . 2]" 1
15 1 8 PRO HA 1 9 PRO HD2 2.550 . 3.300 2.568 2.174 3.076 . 0 0 "[ . 1 . 2]" 1
16 1 8 PRO HA 1 9 PRO HD3 2.550 . 3.300 2.141 1.905 2.439 . 0 0 "[ . 1 . 2]" 1
17 1 9 PRO HA 1 10 ARG H 2.350 . 2.900 2.134 2.080 2.195 . 0 0 "[ . 1 . 2]" 1
18 1 4 THR MG 1 10 ARG H 3.215 . 4.630 3.169 2.812 3.808 . 0 0 "[ . 1 . 2]" 1
19 1 9 PRO HB3 1 10 ARG H 3.210 . 4.620 4.078 3.639 4.340 . 0 0 "[ . 1 . 2]" 1
20 1 10 ARG HA 1 11 CYS H 2.340 . 2.880 2.176 2.077 2.336 . 0 0 "[ . 1 . 2]" 1
21 1 11 CYS HA 1 12 PHE H 2.305 . 2.810 2.068 1.994 2.228 . 0 0 "[ . 1 . 2]" 1
22 1 12 PHE H 1 12 PHE HB2 2.525 . 3.250 2.483 2.369 2.606 . 0 0 "[ . 1 . 2]" 1
23 1 12 PHE HA 1 13 PRO HD2 2.625 . 3.450 2.580 2.189 3.044 . 0 0 "[ . 1 . 2]" 1
24 1 12 PHE HA 1 13 PRO HD3 2.625 . 3.450 2.291 1.950 2.630 . 0 0 "[ . 1 . 2]" 1
25 1 4 THR H 1 4 THR MG 2.685 . 3.570 2.357 2.229 2.586 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS HA 1 11 CYS HA 2.380 . 2.960 2.034 1.905 2.134 . 0 0 "[ . 1 . 2]" 1
27 1 4 THR H 1 10 ARG HB2 3.650 . 5.500 4.068 3.177 4.920 . 0 0 "[ . 1 . 2]" 1
28 1 4 THR H 1 10 ARG HB3 3.650 . 5.500 4.364 3.263 5.193 . 0 0 "[ . 1 . 2]" 1
29 1 10 ARG HB2 1 11 CYS H 3.600 . 5.400 4.228 3.829 4.466 . 0 0 "[ . 1 . 2]" 1
30 1 10 ARG HB3 1 11 CYS H 3.600 . 5.400 3.591 2.718 4.381 . 0 0 "[ . 1 . 2]" 1
31 1 4 THR HB 1 5 LYS H 2.550 . 3.300 3.079 2.793 3.325 0.025 11 0 "[ . 1 . 2]" 1
32 1 4 THR MG 1 5 LYS H 3.145 . 4.490 3.801 3.642 3.967 . 0 0 "[ . 1 . 2]" 1
33 1 2 ARG HG2 1 3 CYS H 3.600 . 5.400 3.951 2.910 5.052 . 0 0 "[ . 1 . 2]" 1
34 1 2 ARG HG3 1 3 CYS H 3.600 . 5.400 4.007 2.887 5.249 . 0 0 "[ . 1 . 2]" 1
35 1 12 PHE HB3 1 14 ASP H 2.830 . 3.860 3.063 2.651 3.357 . 0 0 "[ . 1 . 2]" 1
36 1 12 PHE HB2 1 14 ASP H 2.900 . 4.000 3.242 2.971 3.536 . 0 0 "[ . 1 . 2]" 1
37 1 4 THR H 1 10 ARG H 2.720 . 3.640 2.634 2.419 2.786 . 0 0 "[ . 1 . 2]" 1
38 1 9 PRO HB2 1 10 ARG H 3.210 . 4.620 3.941 3.489 4.148 . 0 0 "[ . 1 . 2]" 1
39 1 2 ARG H 1 12 PHE HB2 3.100 . 4.400 3.278 2.731 3.926 . 0 0 "[ . 1 . 2]" 1
40 1 2 ARG H 1 2 ARG HB2 2.895 . 3.990 3.207 2.667 3.973 . 0 0 "[ . 1 . 2]" 1
41 1 2 ARG H 1 2 ARG HB3 2.895 . 3.990 3.105 2.474 3.874 . 0 0 "[ . 1 . 2]" 1
42 1 2 ARG H 1 2 ARG HG2 3.650 . 5.500 4.128 2.417 4.961 . 0 0 "[ . 1 . 2]" 1
43 1 2 ARG H 1 2 ARG HG3 3.650 . 5.500 4.135 2.997 4.856 . 0 0 "[ . 1 . 2]" 1
44 1 2 ARG H 1 12 PHE H 3.170 . 4.540 2.938 2.745 3.137 . 0 0 "[ . 1 . 2]" 1
45 1 4 THR HB 1 6 SER H 2.935 . 4.070 2.874 2.181 4.087 0.017 12 0 "[ . 1 . 2]" 1
46 1 12 PHE HA 1 12 PHE QD 3.100 . 4.400 2.871 2.449 3.101 . 0 0 "[ . 1 . 2]" 1
47 1 3 CYS HA 1 12 PHE QD 3.410 . 5.020 3.683 3.156 4.665 . 0 0 "[ . 1 . 2]" 1
48 1 11 CYS HA 1 12 PHE QD 3.360 . 4.920 3.547 3.179 4.213 . 0 0 "[ . 1 . 2]" 1
49 1 4 THR MG 1 12 PHE QD 3.285 . 4.770 3.707 2.967 4.534 . 0 0 "[ . 1 . 2]" 1
50 1 4 THR MG 1 12 PHE QE 2.925 . 4.050 2.310 1.990 3.064 . 0 0 "[ . 1 . 2]" 1
51 1 4 THR MG 1 12 PHE HZ 3.450 . 5.100 3.512 2.169 4.316 . 0 0 "[ . 1 . 2]" 1
52 1 12 PHE H 1 12 PHE QD 2.930 . 4.060 2.568 2.186 3.019 . 0 0 "[ . 1 . 2]" 1
53 1 5 LYS H 1 6 SER H 2.835 . 3.870 2.585 2.185 3.849 . 0 0 "[ . 1 . 2]" 1
54 1 4 THR H 1 12 PHE QE 3.640 . 5.480 4.081 3.442 4.794 . 0 0 "[ . 1 . 2]" 1
55 1 7 ILE HA 1 7 ILE MG 2.550 . 3.300 2.368 2.285 2.508 . 0 0 "[ . 1 . 2]" 1
56 1 7 ILE MG 1 8 PRO HA 2.705 . 3.610 2.972 1.897 3.365 . 0 0 "[ . 1 . 2]" 1
57 1 4 THR HA 1 4 THR MG 2.630 . 3.460 2.316 2.240 2.371 . 0 0 "[ . 1 . 2]" 1
58 1 4 THR H 1 9 PRO HA 3.550 . 5.300 3.594 3.334 3.984 . 0 0 "[ . 1 . 2]" 1
59 1 12 PHE H 1 13 PRO HD2 3.650 . 5.500 4.954 4.722 5.303 . 0 0 "[ . 1 . 2]" 1
60 1 12 PHE H 1 13 PRO HD3 3.650 . 5.500 4.968 4.637 5.330 . 0 0 "[ . 1 . 2]" 1
61 1 7 ILE H 1 8 PRO HA 3.625 . 5.450 4.774 4.403 5.049 . 0 0 "[ . 1 . 2]" 1
62 1 3 CYS HA 1 10 ARG H 3.645 . 5.490 4.303 4.068 4.528 . 0 0 "[ . 1 . 2]" 1
63 1 4 THR H 1 12 PHE QD 3.650 . 5.500 4.498 3.616 5.061 . 0 0 "[ . 1 . 2]" 1
64 1 3 CYS H 1 4 THR H 3.650 . 5.500 4.371 4.281 4.461 . 0 0 "[ . 1 . 2]" 1
65 1 4 THR H 1 5 LYS H 3.650 . 5.500 4.523 4.361 4.584 . 0 0 "[ . 1 . 2]" 1
66 1 2 ARG H 1 2 ARG QB 2.550 . 3.300 2.703 2.323 3.211 . 0 0 "[ . 1 . 2]" 1
67 1 2 ARG H 1 2 ARG QG 3.315 . 4.830 3.605 2.371 4.194 . 0 0 "[ . 1 . 2]" 1
68 1 2 ARG QB 1 3 CYS H 2.960 . 4.120 3.545 2.661 3.912 . 0 0 "[ . 1 . 2]" 1
69 1 2 ARG QG 1 3 CYS H 3.200 . 4.600 3.470 2.582 4.349 . 0 0 "[ . 1 . 2]" 1
70 1 3 CYS H 1 3 CYS QB 2.575 . 3.350 2.581 2.444 2.737 . 0 0 "[ . 1 . 2]" 1
71 1 3 CYS QB 1 4 THR H 2.670 . 3.540 2.950 2.548 3.121 . 0 0 "[ . 1 . 2]" 1
72 1 5 LYS H 1 5 LYS QB 2.560 . 3.320 2.494 2.246 2.752 . 0 0 "[ . 1 . 2]" 1
73 1 5 LYS H 1 5 LYS QG 3.510 . 5.220 2.496 1.860 3.978 . 0 0 "[ . 1 . 2]" 1
74 1 6 SER QB 1 7 ILE H 2.550 . 3.300 2.812 2.091 3.306 0.006 1 0 "[ . 1 . 2]" 1
75 1 7 ILE H 1 7 ILE QG 2.980 . 4.160 2.252 1.892 3.622 . 0 0 "[ . 1 . 2]" 1
76 1 7 ILE QG 1 7 ILE MG 2.245 . 2.690 2.312 2.086 2.381 . 0 0 "[ . 1 . 2]" 1
77 1 7 ILE MG 1 8 PRO QD 3.575 . 5.350 4.595 3.184 5.066 . 0 0 "[ . 1 . 2]" 1
78 1 7 ILE MG 1 9 PRO QD 2.965 . 4.130 2.513 2.028 4.057 . 0 0 "[ . 1 . 2]" 1
79 1 7 ILE MD 1 8 PRO QD 3.575 . 5.350 4.879 3.284 5.454 0.104 18 0 "[ . 1 . 2]" 1
80 1 8 PRO HA 1 9 PRO QD 2.320 . 2.840 1.985 1.876 2.111 . 0 0 "[ . 1 . 2]" 1
81 1 8 PRO QB 1 9 PRO QD 2.805 . 3.810 2.711 2.470 3.075 . 0 0 "[ . 1 . 2]" 1
82 1 10 ARG H 1 10 ARG QB 2.725 . 3.650 2.398 2.223 2.575 . 0 0 "[ . 1 . 2]" 1
83 1 10 ARG QB 1 10 ARG QG 2.055 . 2.310 2.060 1.992 2.091 . 0 0 "[ . 1 . 2]" 1
84 1 10 ARG QB 1 12 PHE QE 3.400 . 5.000 3.426 2.607 4.399 . 0 0 "[ . 1 . 2]" 1
85 1 11 CYS H 1 11 CYS QB 2.590 . 3.380 2.475 2.378 2.569 . 0 0 "[ . 1 . 2]" 1
86 1 11 CYS QB 1 12 PHE H 2.670 . 3.540 3.064 2.504 3.355 . 0 0 "[ . 1 . 2]" 1
87 1 12 PHE HA 1 13 PRO QD 2.390 . 2.980 2.075 1.924 2.298 . 0 0 "[ . 1 . 2]" 1
88 1 12 PHE HB2 1 13 PRO QD 3.075 . 4.350 3.624 3.431 3.848 . 0 0 "[ . 1 . 2]" 1
89 1 12 PHE HB3 1 13 PRO QD 2.485 . 3.170 2.283 1.957 2.548 . 0 0 "[ . 1 . 2]" 1
90 1 12 PHE QD 1 13 PRO QD 2.925 . 4.050 3.038 2.647 3.390 . 0 0 "[ . 1 . 2]" 1
91 1 13 PRO QB 1 14 ASP H 2.835 . 3.870 3.364 2.686 3.776 . 0 0 "[ . 1 . 2]" 1
92 1 13 PRO QG 1 14 ASP H 3.405 . 5.010 3.511 2.744 4.252 . 0 0 "[ . 1 . 2]" 1
93 1 13 PRO QD 1 14 ASP H 2.940 . 4.080 3.108 2.733 3.353 . 0 0 "[ . 1 . 2]" 1
94 1 14 ASP H 1 14 ASP QB 2.595 . 3.390 2.679 2.501 2.851 . 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 3
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 579.942
_Distance_constraint_stats_list.Viol_max 1.970
_Distance_constraint_stats_list.Viol_rms 0.7167
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4833
_Distance_constraint_stats_list.Viol_average_violations_only 1.4499
_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 4 THR 28.997 1.970 3 20 [**+**************-**]
1 10 ARG 28.997 1.970 3 20 [**+**************-**]
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 4 THR O 1 10 ARG N 0.000 . 3.000 4.450 3.769 4.970 1.970 3 20 [**+**************-**] 2
2 1 2 ARG O 1 12 PHE H 0.000 . 2.000 1.750 1.686 1.891 . 0 0 "[ . 1 . 2]" 2
3 1 2 ARG O 1 12 PHE N 0.000 . 3.000 2.712 2.656 2.838 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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