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 |
|
|
622637 |
5wye   |
36044 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5wye
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 121
_Distance_constraint_stats_list.Viol_count 573
_Distance_constraint_stats_list.Viol_total 1614.449
_Distance_constraint_stats_list.Viol_max 1.677
_Distance_constraint_stats_list.Viol_rms 0.1574
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0334
_Distance_constraint_stats_list.Viol_average_violations_only 0.1409
_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 VAL 5.788 0.282 13 0 "[ . 1 . 2]"
1 2 ALA 6.829 0.360 20 0 "[ . 1 . 2]"
1 3 ARG 2.328 0.199 18 0 "[ . 1 . 2]"
1 4 GLY 7.875 0.300 18 0 "[ . 1 . 2]"
1 5 TRP 68.302 1.677 15 20 [**************+*-***]
1 6 LYS 41.625 1.677 15 20 [**************+*-***]
1 7 ARG 1.145 0.068 17 0 "[ . 1 . 2]"
1 8 LYS 1.357 0.106 19 0 "[ . 1 . 2]"
1 9 CYS 0.041 0.041 19 0 "[ . 1 . 2]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LEU 6.002 0.155 11 0 "[ . 1 . 2]"
1 12 PHE 8.872 0.420 20 0 "[ . 1 . 2]"
1 13 GLY 1.485 0.115 17 0 "[ . 1 . 2]"
1 14 LYS 2.239 0.171 15 0 "[ . 1 . 2]"
1 15 GLY 1.252 0.111 14 0 "[ . 1 . 2]"
1 16 GLY 1.712 0.069 15 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 1 VAL HA 1 2 ALA H . . 3.700 3.520 3.463 3.570 . 0 0 "[ . 1 . 2]" 1
2 1 1 VAL HB 1 2 ALA H . . 4.000 3.296 1.915 4.015 0.015 11 0 "[ . 1 . 2]" 1
3 1 1 VAL QG 1 5 TRP HD1 . . 4.800 3.803 3.243 4.026 . 0 0 "[ . 1 . 2]" 1
4 1 1 VAL QG 1 5 TRP HE1 . . 4.500 1.802 1.735 1.897 . 0 0 "[ . 1 . 2]" 1
5 1 1 VAL QG 1 5 TRP HE3 . . 5.200 5.447 5.257 5.482 0.282 13 0 "[ . 1 . 2]" 1
6 1 1 VAL QG 1 5 TRP HZ2 . . 4.500 1.911 1.848 2.547 . 0 0 "[ . 1 . 2]" 1
7 1 1 VAL QG 1 5 TRP HZ3 . . 5.200 5.239 5.169 5.412 0.212 17 0 "[ . 1 . 2]" 1
8 1 1 VAL QG 1 12 PHE QE . . 5.300 2.076 1.938 2.687 . 0 0 "[ . 1 . 2]" 1
9 1 1 VAL QG 1 12 PHE HZ . . 5.300 3.684 3.413 4.524 . 0 0 "[ . 1 . 2]" 1
10 1 2 ALA H 1 2 ALA MB . . 3.500 2.473 2.098 2.526 . 0 0 "[ . 1 . 2]" 1
11 1 2 ALA H 1 3 ARG H . . 4.500 4.230 3.735 4.512 0.012 13 0 "[ . 1 . 2]" 1
12 1 2 ALA HA 1 3 ARG H . . 3.800 2.204 2.142 3.233 . 0 0 "[ . 1 . 2]" 1
13 1 2 ALA HA 1 5 TRP HD1 . . 5.200 5.375 5.108 5.474 0.274 13 0 "[ . 1 . 2]" 1
14 1 2 ALA HA 1 5 TRP HZ2 . . 5.000 4.934 4.510 5.040 0.040 18 0 "[ . 1 . 2]" 1
15 1 2 ALA MB 1 4 GLY H . . 3.500 2.970 2.821 3.562 0.062 19 0 "[ . 1 . 2]" 1
16 1 2 ALA MB 1 5 TRP HD1 . . 4.300 3.637 3.371 4.410 0.110 19 0 "[ . 1 . 2]" 1
17 1 2 ALA MB 1 5 TRP HE3 . . 4.800 4.047 3.911 4.911 0.111 17 0 "[ . 1 . 2]" 1
18 1 2 ALA MB 1 5 TRP HZ2 . . 4.500 2.431 2.317 2.487 . 0 0 "[ . 1 . 2]" 1
19 1 2 ALA MB 1 12 PHE QD . . 4.500 4.634 4.595 4.860 0.360 20 0 "[ . 1 . 2]" 1
20 1 2 ALA MB 1 12 PHE QE . . 4.200 4.088 3.703 4.185 . 0 0 "[ . 1 . 2]" 1
21 1 3 ARG H 1 3 ARG HB2 . . 3.800 3.410 2.149 3.600 . 0 0 "[ . 1 . 2]" 1
22 1 3 ARG H 1 3 ARG HB3 . . 3.500 2.452 2.258 3.457 . 0 0 "[ . 1 . 2]" 1
23 1 3 ARG H 1 3 ARG QD . . 3.500 2.820 1.890 3.552 0.052 19 0 "[ . 1 . 2]" 1
24 1 3 ARG H 1 3 ARG QG . . 3.500 2.999 1.892 3.550 0.050 19 0 "[ . 1 . 2]" 1
25 1 3 ARG H 1 4 GLY H . . 3.500 2.815 2.543 3.310 . 0 0 "[ . 1 . 2]" 1
26 1 3 ARG HA 1 4 GLY H . . 3.500 3.504 3.483 3.574 0.074 19 0 "[ . 1 . 2]" 1
27 1 3 ARG HB3 1 4 GLY H . . 3.800 3.709 2.289 3.902 0.102 9 0 "[ . 1 . 2]" 1
28 1 3 ARG QD 1 4 GLY H . . 4.500 3.256 1.907 4.699 0.199 18 0 "[ . 1 . 2]" 1
29 1 3 ARG QG 1 5 TRP H . . 5.300 5.289 5.145 5.469 0.169 17 0 "[ . 1 . 2]" 1
30 1 4 GLY QA 1 5 TRP H . . 3.500 2.166 2.136 2.276 . 0 0 "[ . 1 . 2]" 1
31 1 4 GLY QA 1 5 TRP HD1 . . 5.300 5.471 5.364 5.600 0.300 18 0 "[ . 1 . 2]" 1
32 1 4 GLY QA 1 5 TRP HE3 . . 5.300 5.431 5.356 5.455 0.155 9 0 "[ . 1 . 2]" 1
33 1 5 TRP H 1 5 TRP QB . . 3.500 2.431 2.395 2.454 . 0 0 "[ . 1 . 2]" 1
34 1 5 TRP H 1 16 GLY QA . . 5.300 5.342 5.306 5.369 0.069 15 0 "[ . 1 . 2]" 1
35 1 5 TRP HA 1 5 TRP HD1 . . 4.500 4.529 4.519 4.560 0.060 19 0 "[ . 1 . 2]" 1
36 1 5 TRP HA 1 6 LYS H . . 3.500 3.541 3.535 3.551 0.051 19 0 "[ . 1 . 2]" 1
37 1 5 TRP QB 1 5 TRP HE1 . . 4.300 4.368 4.367 4.371 0.071 17 0 "[ . 1 . 2]" 1
38 1 5 TRP QB 1 5 TRP HE3 . . 3.500 3.116 3.079 3.130 . 0 0 "[ . 1 . 2]" 1
39 1 5 TRP QB 1 6 LYS H . . 3.800 2.042 2.018 2.072 . 0 0 "[ . 1 . 2]" 1
40 1 5 TRP HD1 1 6 LYS HA . . 5.300 6.953 6.892 6.977 1.677 15 20 [**************+***-*] 1
41 1 5 TRP HE1 1 11 LEU QD . . 5.000 5.094 5.044 5.136 0.136 17 0 "[ . 1 . 2]" 1
42 1 5 TRP HE1 1 12 PHE QE . . 5.300 4.324 4.157 4.828 . 0 0 "[ . 1 . 2]" 1
43 1 5 TRP HE3 1 6 LYS HA . . 5.300 5.641 5.563 5.884 0.584 19 2 "[ . 1 . - +2]" 1
44 1 5 TRP HE3 1 9 CYS QB . . 4.500 3.852 3.536 4.541 0.041 19 0 "[ . 1 . 2]" 1
45 1 5 TRP HE3 1 10 PRO QD . . 5.300 2.748 2.557 2.917 . 0 0 "[ . 1 . 2]" 1
46 1 5 TRP HE3 1 10 PRO QG . . 5.000 4.242 3.871 4.374 . 0 0 "[ . 1 . 2]" 1
47 1 5 TRP HE3 1 11 LEU QD . . 5.000 5.114 4.936 5.155 0.155 11 0 "[ . 1 . 2]" 1
48 1 5 TRP HE3 1 12 PHE HA . . 5.300 5.419 5.335 5.454 0.154 6 0 "[ . 1 . 2]" 1
49 1 5 TRP HE3 1 13 GLY QA . . 3.800 2.005 1.946 2.115 . 0 0 "[ . 1 . 2]" 1
50 1 5 TRP HH2 1 11 LEU H . . 4.200 3.113 3.036 3.599 . 0 0 "[ . 1 . 2]" 1
51 1 5 TRP HH2 1 11 LEU QD . . 4.800 1.888 1.879 1.910 . 0 0 "[ . 1 . 2]" 1
52 1 5 TRP HH2 1 12 PHE HA . . 4.800 4.781 4.712 4.844 0.044 17 0 "[ . 1 . 2]" 1
53 1 5 TRP HH2 1 13 GLY QA . . 4.800 4.872 4.831 4.915 0.115 17 0 "[ . 1 . 2]" 1
54 1 5 TRP HZ2 1 11 LEU QD . . 3.800 2.734 2.686 2.871 . 0 0 "[ . 1 . 2]" 1
55 1 5 TRP HZ2 1 11 LEU HG . . 4.400 4.124 3.982 4.404 0.004 20 0 "[ . 1 . 2]" 1
56 1 5 TRP HZ2 1 12 PHE QB . . 5.300 4.895 4.806 5.173 . 0 0 "[ . 1 . 2]" 1
57 1 5 TRP HZ2 1 12 PHE QE . . 3.500 2.096 1.999 2.407 . 0 0 "[ . 1 . 2]" 1
58 1 5 TRP HZ3 1 9 CYS QB . . 4.700 4.082 3.875 4.518 . 0 0 "[ . 1 . 2]" 1
59 1 5 TRP HZ3 1 10 PRO QD . . 5.300 2.328 2.240 2.827 . 0 0 "[ . 1 . 2]" 1
60 1 5 TRP HZ3 1 11 LEU QD . . 4.300 3.595 3.484 3.660 . 0 0 "[ . 1 . 2]" 1
61 1 5 TRP HZ3 1 11 LEU HG . . 4.200 2.828 2.744 2.942 . 0 0 "[ . 1 . 2]" 1
62 1 5 TRP HZ3 1 12 PHE HA . . 4.500 4.080 3.838 4.154 . 0 0 "[ . 1 . 2]" 1
63 1 5 TRP HZ3 1 12 PHE QB . . 5.300 4.452 4.143 4.543 . 0 0 "[ . 1 . 2]" 1
64 1 5 TRP HZ3 1 12 PHE HD1 . . 4.500 4.173 3.752 4.920 0.420 20 0 "[ . 1 . 2]" 1
65 1 5 TRP HZ3 1 13 GLY QA . . 4.200 3.198 3.106 3.267 . 0 0 "[ . 1 . 2]" 1
66 1 6 LYS H 1 6 LYS QB . . 3.800 2.661 2.212 2.825 . 0 0 "[ . 1 . 2]" 1
67 1 6 LYS H 1 6 LYS QD . . 3.800 3.228 1.967 3.945 0.145 10 0 "[ . 1 . 2]" 1
68 1 6 LYS H 1 6 LYS QG . . 3.800 2.273 1.883 4.021 0.221 20 0 "[ . 1 . 2]" 1
69 1 6 LYS HA 1 7 ARG H . . 4.500 3.563 3.552 3.571 . 0 0 "[ . 1 . 2]" 1
70 1 6 LYS QG 1 8 LYS H . . 5.300 4.349 3.616 5.406 0.106 19 0 "[ . 1 . 2]" 1
71 1 7 ARG H 1 7 ARG QB . . 3.800 2.332 2.135 2.947 . 0 0 "[ . 1 . 2]" 1
72 1 7 ARG H 1 7 ARG QD . . 4.200 3.745 2.380 4.219 0.019 6 0 "[ . 1 . 2]" 1
73 1 7 ARG H 1 7 ARG QG . . 4.200 2.976 1.789 4.022 . 0 0 "[ . 1 . 2]" 1
74 1 7 ARG HA 1 8 LYS H . . 3.500 3.555 3.543 3.568 0.068 17 0 "[ . 1 . 2]" 1
75 1 8 LYS H 1 8 LYS QB . . 3.800 2.334 2.063 2.776 . 0 0 "[ . 1 . 2]" 1
76 1 8 LYS H 1 8 LYS QE . . 4.500 4.039 2.663 4.572 0.072 19 0 "[ . 1 . 2]" 1
77 1 8 LYS H 1 8 LYS QG . . 3.800 2.805 1.993 3.795 . 0 0 "[ . 1 . 2]" 1
78 1 8 LYS HA 1 9 CYS H . . 3.500 2.147 2.140 2.178 . 0 0 "[ . 1 . 2]" 1
79 1 8 LYS QB 1 9 CYS H . . 3.800 3.461 3.289 3.725 . 0 0 "[ . 1 . 2]" 1
80 1 8 LYS QE 1 9 CYS H . . 5.000 3.975 2.551 4.813 . 0 0 "[ . 1 . 2]" 1
81 1 9 CYS H 1 9 CYS QB . . 3.800 2.903 2.650 3.033 . 0 0 "[ . 1 . 2]" 1
82 1 10 PRO QB 1 11 LEU H . . 3.700 2.923 2.802 3.072 . 0 0 "[ . 1 . 2]" 1
83 1 10 PRO QD 1 11 LEU H . . 4.000 2.661 2.614 2.711 . 0 0 "[ . 1 . 2]" 1
84 1 11 LEU H 1 11 LEU QB . . 3.500 3.055 3.028 3.073 . 0 0 "[ . 1 . 2]" 1
85 1 11 LEU H 1 11 LEU QD . . 3.800 2.645 2.568 2.689 . 0 0 "[ . 1 . 2]" 1
86 1 11 LEU H 1 11 LEU HG . . 3.800 1.959 1.908 2.026 . 0 0 "[ . 1 . 2]" 1
87 1 11 LEU HA 1 12 PHE H . . 3.500 3.546 3.537 3.549 0.049 15 0 "[ . 1 . 2]" 1
88 1 11 LEU QB 1 12 PHE H . . 3.800 1.931 1.849 1.949 . 0 0 "[ . 1 . 2]" 1
89 1 11 LEU QB 1 12 PHE QD . . 4.200 2.796 2.264 2.992 . 0 0 "[ . 1 . 2]" 1
90 1 11 LEU QB 1 12 PHE QE . . 4.000 2.930 2.570 3.068 . 0 0 "[ . 1 . 2]" 1
91 1 11 LEU QB 1 12 PHE HZ . . 4.700 3.681 3.590 3.846 . 0 0 "[ . 1 . 2]" 1
92 1 11 LEU QB 1 13 GLY H . . 5.300 5.200 5.007 5.255 . 0 0 "[ . 1 . 2]" 1
93 1 11 LEU QD 1 12 PHE H . . 4.000 3.019 2.999 3.041 . 0 0 "[ . 1 . 2]" 1
94 1 11 LEU QD 1 12 PHE QD . . 4.000 3.406 3.284 3.462 . 0 0 "[ . 1 . 2]" 1
95 1 11 LEU QD 1 12 PHE QE . . 3.500 2.510 2.308 2.578 . 0 0 "[ . 1 . 2]" 1
96 1 11 LEU QD 1 12 PHE HZ . . 3.800 2.419 2.383 2.553 . 0 0 "[ . 1 . 2]" 1
97 1 11 LEU HG 1 12 PHE HD1 . . 5.000 4.777 4.463 4.963 . 0 0 "[ . 1 . 2]" 1
98 1 11 LEU HG 1 12 PHE HZ . . 5.000 5.043 5.012 5.078 0.078 20 0 "[ . 1 . 2]" 1
99 1 12 PHE H 1 12 PHE QB . . 3.800 3.136 3.122 3.142 . 0 0 "[ . 1 . 2]" 1
100 1 12 PHE H 1 13 GLY H . . 4.200 3.784 3.623 3.843 . 0 0 "[ . 1 . 2]" 1
101 1 12 PHE H 1 16 GLY QA . . 5.300 5.275 5.133 5.328 0.028 9 0 "[ . 1 . 2]" 1
102 1 12 PHE HA 1 12 PHE QD . . 3.500 3.521 3.454 3.563 0.063 14 0 "[ . 1 . 2]" 1
103 1 12 PHE HA 1 13 GLY H . . 3.500 2.274 2.249 2.354 . 0 0 "[ . 1 . 2]" 1
104 1 12 PHE QB 1 12 PHE QE . . 3.900 3.923 3.922 3.924 0.024 20 0 "[ . 1 . 2]" 1
105 1 12 PHE QB 1 13 GLY H . . 3.800 3.759 3.727 3.842 0.042 20 0 "[ . 1 . 2]" 1
106 1 12 PHE QD 1 16 GLY QA . . 4.500 3.304 3.235 3.473 . 0 0 "[ . 1 . 2]" 1
107 1 12 PHE QE 1 16 GLY QA . . 4.800 4.820 4.801 4.833 0.033 14 0 "[ . 1 . 2]" 1
108 1 13 GLY H 1 14 LYS H . . 3.500 2.424 2.272 2.605 . 0 0 "[ . 1 . 2]" 1
109 1 13 GLY QA 1 14 LYS H . . 3.500 2.906 2.833 2.919 . 0 0 "[ . 1 . 2]" 1
110 1 14 LYS H 1 14 LYS QB . . 3.800 2.528 2.179 2.673 . 0 0 "[ . 1 . 2]" 1
111 1 14 LYS H 1 14 LYS QD . . 4.000 3.269 2.115 4.161 0.161 15 0 "[ . 1 . 2]" 1
112 1 14 LYS H 1 14 LYS QE . . 3.800 3.574 2.981 3.881 0.081 15 0 "[ . 1 . 2]" 1
113 1 14 LYS H 1 14 LYS QG . . 3.800 2.245 1.929 3.971 0.171 15 0 "[ . 1 . 2]" 1
114 1 14 LYS H 1 15 GLY H . . 3.500 2.655 2.312 3.385 . 0 0 "[ . 1 . 2]" 1
115 1 14 LYS H 1 16 GLY QA . . 5.000 5.004 4.874 5.057 0.057 11 0 "[ . 1 . 2]" 1
116 1 14 LYS HA 1 15 GLY H . . 3.500 3.544 3.512 3.570 0.070 6 0 "[ . 1 . 2]" 1
117 1 14 LYS QB 1 15 GLY H . . 3.800 2.849 1.992 3.453 . 0 0 "[ . 1 . 2]" 1
118 1 14 LYS QD 1 15 GLY H . . 4.000 3.740 2.756 4.111 0.111 14 0 "[ . 1 . 2]" 1
119 1 14 LYS QG 1 15 GLY H . . 4.000 2.960 1.901 4.020 0.020 13 0 "[ . 1 . 2]" 1
120 1 15 GLY H 1 16 GLY H . . 3.500 2.363 1.903 3.228 . 0 0 "[ . 1 . 2]" 1
121 1 15 GLY QA 1 16 GLY H . . 3.500 2.795 2.691 2.861 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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