NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373006 |
1dmf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dmf
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 110
_Distance_constraint_stats_list.Viol_count 459
_Distance_constraint_stats_list.Viol_total 788.343
_Distance_constraint_stats_list.Viol_max 0.495
_Distance_constraint_stats_list.Viol_rms 0.0613
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0221
_Distance_constraint_stats_list.Viol_average_violations_only 0.0954
_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 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 3 PRO 0.157 0.098 11 0 "[ . 1 . ]"
1 4 CYS 2.855 0.168 8 0 "[ . 1 . ]"
1 5 CYS 2.274 0.097 12 0 "[ . 1 . ]"
1 6 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 7 ASP 0.099 0.023 18 0 "[ . 1 . ]"
1 8 LYS 0.099 0.023 18 0 "[ . 1 . ]"
1 9 CYS 4.446 0.202 18 0 "[ . 1 . ]"
1 10 VAL 4.314 0.113 11 0 "[ . 1 . ]"
1 11 CYS 9.425 0.193 13 0 "[ . 1 . ]"
1 12 GLN 4.934 0.216 1 0 "[ . 1 . ]"
1 13 GLU 6.501 0.216 1 0 "[ . 1 . ]"
1 14 GLY 0.794 0.058 3 0 "[ . 1 . ]"
1 15 GLY 0.379 0.034 2 0 "[ . 1 . ]"
1 16 CYS 8.073 0.272 4 0 "[ . 1 . ]"
1 17 LYS 0.710 0.060 12 0 "[ . 1 . ]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 19 GLY 0.295 0.038 11 0 "[ . 1 . ]"
1 20 CYS 1.174 0.086 10 0 "[ . 1 . ]"
1 21 GLN 0.034 0.032 18 0 "[ . 1 . ]"
1 22 CYS 6.658 0.202 18 0 "[ . 1 . ]"
1 23 THR 0.074 0.034 18 0 "[ . 1 . ]"
1 24 SER 0.087 0.039 18 0 "[ . 1 . ]"
1 25 CYS 10.512 0.495 12 0 "[ . 1 . ]"
1 26 ARG 8.360 0.495 12 0 "[ . 1 . ]"
1 27 CYS 2.039 0.142 1 0 "[ . 1 . ]"
1 28 SER 2.039 0.142 1 0 "[ . 1 . ]"
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 GLY QA 1 3 PRO QD 1.800 . 3.700 1.924 1.815 2.091 . 0 0 "[ . 1 . ]" 1
2 1 3 PRO HA 1 4 CYS H 1.800 . 3.200 2.915 2.788 3.298 0.098 11 0 "[ . 1 . ]" 1
3 1 3 PRO QD 1 4 CYS H 1.800 . 5.500 4.345 2.778 4.697 . 0 0 "[ . 1 . ]" 1
4 1 3 PRO QG 1 4 CYS H 1.800 . 4.200 3.652 3.576 3.732 . 0 0 "[ . 1 . ]" 1
5 1 4 CYS H 1 4 CYS HB3 1.800 . 3.600 3.174 2.855 3.499 . 0 0 "[ . 1 . ]" 1
6 1 4 CYS H 1 20 CYS HA 1.800 . 4.500 3.853 3.539 4.402 . 0 0 "[ . 1 . ]" 1
7 1 4 CYS HA 1 5 CYS H 1.800 . 3.600 3.598 3.591 3.605 0.005 18 0 "[ . 1 . ]" 1
8 1 4 CYS HB3 1 16 CYS HA 1.800 . 3.200 2.443 2.272 2.584 . 0 0 "[ . 1 . ]" 1
9 1 4 CYS HB3 1 16 CYS HB3 1.800 . 3.600 3.749 3.715 3.768 0.168 8 0 "[ . 1 . ]" 1
10 1 5 CYS H 1 10 VAL QG 1.800 . 6.000 3.933 3.867 3.993 . 0 0 "[ . 1 . ]" 1
11 1 5 CYS HA 1 6 ASN H 1.800 . 3.600 2.708 2.575 2.818 . 0 0 "[ . 1 . ]" 1
12 1 5 CYS HA 1 10 VAL QG 1.800 . 5.600 3.376 3.293 3.561 . 0 0 "[ . 1 . ]" 1
13 1 5 CYS HA 1 22 CYS HB3 1.800 . 4.500 4.518 4.500 4.539 0.039 7 0 "[ . 1 . ]" 1
14 1 5 CYS QB 1 9 CYS HA 1.800 . 4.600 3.171 3.085 3.318 . 0 0 "[ . 1 . ]" 1
15 1 5 CYS QB 1 22 CYS HB2 1.800 . 3.700 1.728 1.703 1.749 0.097 12 0 "[ . 1 . ]" 1
16 1 5 CYS QB 1 22 CYS HB3 1.800 . 4.200 1.764 1.713 1.796 0.087 12 0 "[ . 1 . ]" 1
17 1 6 ASN H 1 6 ASN QB 1.800 . 3.700 2.378 2.242 2.708 . 0 0 "[ . 1 . ]" 1
18 1 6 ASN H 1 8 LYS H 1.800 . 3.600 3.032 2.938 3.098 . 0 0 "[ . 1 . ]" 1
19 1 7 ASP H 1 8 LYS H 1.800 . 3.600 1.810 1.777 1.846 0.023 18 0 "[ . 1 . ]" 1
20 1 7 ASP HA 1 8 LYS H 1.800 . 3.600 3.090 2.986 3.196 . 0 0 "[ . 1 . ]" 1
21 1 7 ASP QB 1 8 LYS H 1.800 . 4.200 3.740 3.642 3.951 . 0 0 "[ . 1 . ]" 1
22 1 8 LYS H 1 8 LYS QG 1.800 . 4.200 2.653 2.501 2.984 . 0 0 "[ . 1 . ]" 1
23 1 8 LYS QB 1 9 CYS H 1.800 . 4.200 3.622 2.690 3.844 . 0 0 "[ . 1 . ]" 1
24 1 8 LYS QG 1 16 CYS HA 1.800 . 4.600 4.319 4.299 4.361 . 0 0 "[ . 1 . ]" 1
25 1 9 CYS HA 1 10 VAL H 1.800 . 2.700 2.198 2.171 2.219 . 0 0 "[ . 1 . ]" 1
26 1 9 CYS HA 1 10 VAL HA 1.800 . 4.500 4.511 4.497 4.524 0.024 14 0 "[ . 1 . ]" 1
27 1 9 CYS HA 1 10 VAL QG 1.800 . 6.000 3.233 3.200 3.277 . 0 0 "[ . 1 . ]" 1
28 1 9 CYS HA 1 11 CYS H 1.800 . 3.600 3.675 3.640 3.695 0.095 10 0 "[ . 1 . ]" 1
29 1 9 CYS HA 1 22 CYS HB2 1.800 . 4.500 4.660 4.599 4.702 0.202 18 0 "[ . 1 . ]" 1
30 1 9 CYS QB 1 10 VAL HA 1.800 . 5.500 4.581 4.518 4.610 . 0 0 "[ . 1 . ]" 1
31 1 9 CYS QB 1 10 VAL QG 1.800 . 6.600 4.303 4.244 4.341 . 0 0 "[ . 1 . ]" 1
32 1 10 VAL H 1 10 VAL QG 1.800 . 5.100 1.746 1.734 1.764 0.066 15 0 "[ . 1 . ]" 1
33 1 10 VAL H 1 11 CYS H 1.800 . 2.700 2.776 2.763 2.798 0.098 13 0 "[ . 1 . ]" 1
34 1 10 VAL HA 1 11 CYS H 1.800 . 3.200 3.033 2.991 3.063 . 0 0 "[ . 1 . ]" 1
35 1 10 VAL HA 1 13 GLU H 1.800 . 3.600 3.695 3.677 3.713 0.113 11 0 "[ . 1 . ]" 1
36 1 10 VAL HA 1 15 GLY QA 1.800 . 4.600 3.862 3.836 3.883 . 0 0 "[ . 1 . ]" 1
37 1 10 VAL HB 1 15 GLY H 1.800 . 2.700 2.104 2.044 2.189 . 0 0 "[ . 1 . ]" 1
38 1 10 VAL HB 1 15 GLY QA 1.800 . 3.700 1.817 1.785 1.852 0.015 3 0 "[ . 1 . ]" 1
39 1 10 VAL HB 1 16 CYS H 1.800 . 3.600 2.386 2.290 2.474 . 0 0 "[ . 1 . ]" 1
40 1 10 VAL QG 1 11 CYS H 1.800 . 6.000 3.452 3.415 3.501 . 0 0 "[ . 1 . ]" 1
41 1 10 VAL QG 1 15 GLY H 1.800 . 5.600 3.034 2.919 3.161 . 0 0 "[ . 1 . ]" 1
42 1 10 VAL QG 1 15 GLY QA 1.800 . 6.100 1.923 1.783 2.057 0.017 3 0 "[ . 1 . ]" 1
43 1 11 CYS H 1 11 CYS HB2 1.800 . 2.700 2.189 2.169 2.218 . 0 0 "[ . 1 . ]" 1
44 1 11 CYS H 1 11 CYS HB3 1.800 . 2.700 2.886 2.873 2.893 0.193 13 0 "[ . 1 . ]" 1
45 1 11 CYS H 1 12 GLN H 1.800 . 3.200 2.304 2.220 2.377 . 0 0 "[ . 1 . ]" 1
46 1 11 CYS HB2 1 12 GLN H 1.800 . 3.600 3.463 3.442 3.491 . 0 0 "[ . 1 . ]" 1
47 1 11 CYS HB2 1 25 CYS HA 1.800 . 4.500 4.244 4.179 4.310 . 0 0 "[ . 1 . ]" 1
48 1 11 CYS HB2 1 25 CYS HB2 1.800 . 3.200 2.249 2.174 2.395 . 0 0 "[ . 1 . ]" 1
49 1 11 CYS HB3 1 12 GLN H 1.800 . 2.700 2.769 2.742 2.807 0.107 1 0 "[ . 1 . ]" 1
50 1 11 CYS HB3 1 25 CYS HA 1.800 . 3.600 3.717 3.690 3.791 0.191 1 0 "[ . 1 . ]" 1
51 1 12 GLN H 1 12 GLN QB 1.800 . 3.700 2.305 2.081 2.813 . 0 0 "[ . 1 . ]" 1
52 1 12 GLN H 1 13 GLU H 1.800 . 3.200 2.720 2.692 2.738 . 0 0 "[ . 1 . ]" 1
53 1 12 GLN HA 1 13 GLU H 1.800 . 3.200 3.405 3.401 3.416 0.216 1 0 "[ . 1 . ]" 1
54 1 13 GLU H 1 13 GLU QB 1.800 . 3.700 2.661 2.417 3.172 . 0 0 "[ . 1 . ]" 1
55 1 13 GLU H 1 13 GLU QG 1.800 . 4.200 2.954 1.834 3.944 . 0 0 "[ . 1 . ]" 1
56 1 13 GLU H 1 14 GLY H 1.800 . 3.200 3.243 3.211 3.258 0.058 3 0 "[ . 1 . ]" 1
57 1 13 GLU H 1 15 GLY H 1.800 . 3.600 3.617 3.592 3.634 0.034 2 0 "[ . 1 . ]" 1
58 1 13 GLU HA 1 14 GLY H 1.800 . 3.600 3.451 3.420 3.475 . 0 0 "[ . 1 . ]" 1
59 1 13 GLU QG 1 15 GLY H 1.800 . 5.500 4.110 2.235 5.018 . 0 0 "[ . 1 . ]" 1
60 1 14 GLY H 1 15 GLY H 1.800 . 3.200 1.904 1.790 2.011 0.010 17 0 "[ . 1 . ]" 1
61 1 14 GLY QA 1 15 GLY H 1.800 . 4.600 2.811 2.779 2.836 . 0 0 "[ . 1 . ]" 1
62 1 15 GLY H 1 16 CYS H 1.800 . 2.700 2.580 2.506 2.657 . 0 0 "[ . 1 . ]" 1
63 1 15 GLY QA 1 16 CYS H 1.800 . 4.200 2.983 2.973 2.996 . 0 0 "[ . 1 . ]" 1
64 1 16 CYS H 1 16 CYS HB2 1.800 . 2.700 2.184 2.159 2.206 . 0 0 "[ . 1 . ]" 1
65 1 16 CYS H 1 16 CYS HB3 1.800 . 3.200 3.460 3.446 3.472 0.272 4 0 "[ . 1 . ]" 1
66 1 16 CYS HA 1 17 LYS H 1.800 . 2.700 2.739 2.720 2.760 0.060 12 0 "[ . 1 . ]" 1
67 1 16 CYS HB2 1 17 LYS H 1.800 . 3.600 3.402 3.382 3.447 . 0 0 "[ . 1 . ]" 1
68 1 16 CYS HB3 1 17 LYS H 1.800 . 3.200 1.856 1.831 1.911 . 0 0 "[ . 1 . ]" 1
69 1 17 LYS H 1 17 LYS QB 1.800 . 3.700 2.753 2.555 3.186 . 0 0 "[ . 1 . ]" 1
70 1 17 LYS H 1 17 LYS QG 1.800 . 4.200 3.369 2.409 3.815 . 0 0 "[ . 1 . ]" 1
71 1 17 LYS HA 1 17 LYS QD 1.800 . 4.500 3.141 1.833 3.987 . 0 0 "[ . 1 . ]" 1
72 1 17 LYS HA 1 18 ALA H 1.800 . 3.200 2.749 2.592 2.783 . 0 0 "[ . 1 . ]" 1
73 1 17 LYS QB 1 18 ALA H 1.800 . 3.700 1.986 1.849 3.319 . 0 0 "[ . 1 . ]" 1
74 1 18 ALA H 1 18 ALA MB 1.800 . 3.700 2.220 2.114 2.324 . 0 0 "[ . 1 . ]" 1
75 1 18 ALA H 1 19 GLY H 1.800 . 4.500 3.036 2.558 3.266 . 0 0 "[ . 1 . ]" 1
76 1 18 ALA MB 1 19 GLY H 1.800 . 4.700 3.632 3.365 3.694 . 0 0 "[ . 1 . ]" 1
77 1 19 GLY H 1 20 CYS H 1.800 . 2.700 2.711 2.605 2.738 0.038 11 0 "[ . 1 . ]" 1
78 1 19 GLY QA 1 20 CYS H 1.800 . 4.200 2.549 2.522 2.659 . 0 0 "[ . 1 . ]" 1
79 1 20 CYS H 1 20 CYS HB2 1.800 . 2.700 2.359 2.273 2.409 . 0 0 "[ . 1 . ]" 1
80 1 20 CYS H 1 20 CYS HB3 1.800 . 2.700 2.744 2.717 2.786 0.086 10 0 "[ . 1 . ]" 1
81 1 20 CYS H 1 21 GLN H 1.800 . 4.500 4.388 4.181 4.532 0.032 18 0 "[ . 1 . ]" 1
82 1 20 CYS HA 1 21 GLN H 1.800 . 2.700 2.206 2.137 2.299 . 0 0 "[ . 1 . ]" 1
83 1 20 CYS HA 1 22 CYS H 1.800 . 3.600 3.519 3.340 3.633 0.033 10 0 "[ . 1 . ]" 1
84 1 21 GLN H 1 21 GLN QG 1.800 . 4.200 2.800 1.810 3.729 . 0 0 "[ . 1 . ]" 1
85 1 21 GLN H 1 22 CYS H 1.800 . 2.700 2.062 1.913 2.252 . 0 0 "[ . 1 . ]" 1
86 1 21 GLN HA 1 22 CYS H 1.800 . 3.600 3.499 3.448 3.514 . 0 0 "[ . 1 . ]" 1
87 1 21 GLN QB 1 22 CYS H 1.800 . 4.600 3.022 2.703 3.521 . 0 0 "[ . 1 . ]" 1
88 1 22 CYS H 1 22 CYS HB2 1.800 . 2.700 2.781 2.751 2.808 0.108 10 0 "[ . 1 . ]" 1
89 1 22 CYS H 1 22 CYS HB3 1.800 . 2.700 2.175 2.074 2.221 . 0 0 "[ . 1 . ]" 1
90 1 22 CYS HB2 1 23 THR H 1.800 . 4.500 3.730 3.518 4.212 . 0 0 "[ . 1 . ]" 1
91 1 23 THR H 1 23 THR HB 1.800 . 3.600 3.309 2.599 3.626 0.026 2 0 "[ . 1 . ]" 1
92 1 23 THR H 1 23 THR HG1 1.800 . 3.700 2.073 1.859 2.326 . 0 0 "[ . 1 . ]" 1
93 1 23 THR H 1 24 SER H 1.800 . 3.200 2.905 1.984 3.214 0.014 9 0 "[ . 1 . ]" 1
94 1 23 THR HA 1 24 SER H 1.800 . 3.200 2.654 2.560 3.234 0.034 18 0 "[ . 1 . ]" 1
95 1 23 THR HG1 1 24 SER H 1.800 . 4.600 3.631 2.957 3.800 . 0 0 "[ . 1 . ]" 1
96 1 24 SER H 1 24 SER QB 1.800 . 3.700 2.695 2.121 3.121 . 0 0 "[ . 1 . ]" 1
97 1 24 SER H 1 25 CYS H 1.800 . 2.700 1.952 1.833 2.739 0.039 18 0 "[ . 1 . ]" 1
98 1 24 SER HA 1 25 CYS H 1.800 . 3.600 3.369 2.967 3.501 . 0 0 "[ . 1 . ]" 1
99 1 24 SER QB 1 25 CYS H 1.800 . 4.600 3.452 3.176 4.059 . 0 0 "[ . 1 . ]" 1
100 1 25 CYS H 1 25 CYS HB3 1.800 . 3.600 3.269 3.171 3.581 . 0 0 "[ . 1 . ]" 1
101 1 25 CYS H 1 26 ARG H 1.800 . 3.600 4.041 3.924 4.095 0.495 12 0 "[ . 1 . ]" 1
102 1 25 CYS HA 1 26 ARG H 1.800 . 2.700 2.655 2.097 2.742 0.042 16 0 "[ . 1 . ]" 1
103 1 26 ARG HA 1 27 CYS H 1.800 . 2.700 2.299 2.251 2.414 . 0 0 "[ . 1 . ]" 1
104 1 27 CYS H 1 27 CYS HB2 1.800 . 3.200 2.310 1.962 2.610 . 0 0 "[ . 1 . ]" 1
105 1 27 CYS H 1 27 CYS HB3 1.800 . 3.200 3.069 2.980 3.175 . 0 0 "[ . 1 . ]" 1
106 1 27 CYS H 1 28 SER H 1.800 . 4.500 2.629 2.512 3.144 . 0 0 "[ . 1 . ]" 1
107 1 27 CYS HA 1 28 SER H 1.800 . 3.600 3.534 3.530 3.539 . 0 0 "[ . 1 . ]" 1
108 1 27 CYS HB2 1 28 SER H 1.800 . 2.700 2.813 2.801 2.842 0.142 1 0 "[ . 1 . ]" 1
109 1 27 CYS HB3 1 28 SER H 1.800 . 3.200 1.826 1.799 1.842 0.001 1 0 "[ . 1 . ]" 1
110 1 28 SER H 1 28 SER QB 1.800 . 3.700 2.673 2.125 3.276 . 0 0 "[ . 1 . ]" 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 1:27:05 PM GMT (wattos1)