NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
535126 |
2lgt   |
17822 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lgt
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 76
_Distance_constraint_stats_list.Viol_count 694
_Distance_constraint_stats_list.Viol_total 1430.685
_Distance_constraint_stats_list.Viol_max 0.436
_Distance_constraint_stats_list.Viol_rms 0.0858
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0471
_Distance_constraint_stats_list.Viol_average_violations_only 0.1031
_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 6 SER 0.031 0.008 18 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ALA 0.008 0.008 11 0 "[ . 1 . 2]"
1 9 ASP 0.079 0.011 13 0 "[ . 1 . 2]"
1 10 ARG 7.546 0.436 11 0 "[ . 1 . 2]"
1 11 ASN 6.402 0.344 9 0 "[ . 1 . 2]"
1 12 VAL 0.008 0.008 11 0 "[ . 1 . 2]"
1 13 GLU 0.048 0.011 13 0 "[ . 1 . 2]"
1 14 ILE 13.523 0.436 11 0 "[ . 1 . 2]"
1 15 TRP 8.333 0.344 9 0 "[ . 1 . 2]"
1 16 LYS 0.018 0.018 14 0 "[ . 1 . 2]"
1 17 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LYS 6.610 0.426 17 0 "[ . 1 . 2]"
1 19 LYS 2.234 0.283 17 0 "[ . 1 . 2]"
1 20 LEU 0.018 0.018 14 0 "[ . 1 . 2]"
1 21 ILE 0.747 0.064 9 0 "[ . 1 . 2]"
1 22 LYS 0.633 0.063 9 0 "[ . 1 . 2]"
1 23 SER 0.304 0.043 7 0 "[ . 1 . 2]"
1 24 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLU 0.747 0.064 9 0 "[ . 1 . 2]"
1 26 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 SER 2.805 0.183 18 0 "[ . 1 . 2]"
1 35 ILE 0.675 0.086 2 0 "[ . 1 . 2]"
1 37 LEU 1.738 0.147 16 0 "[ . 1 . 2]"
1 39 ILE 0.618 0.120 20 0 "[ . 1 . 2]"
1 41 PRO 2.092 0.185 12 0 "[ . 1 . 2]"
1 43 ASP 2.092 0.185 12 0 "[ . 1 . 2]"
1 45 ILE 1.005 0.128 12 0 "[ . 1 . 2]"
1 46 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 ARG 0.331 0.190 4 0 "[ . 1 . 2]"
1 48 VAL 1.394 0.099 12 0 "[ . 1 . 2]"
1 49 ALA 1.679 0.128 12 0 "[ . 1 . 2]"
1 50 LYS 0.724 0.114 4 0 "[ . 1 . 2]"
1 51 MET 2.643 0.221 4 0 "[ . 1 . 2]"
1 52 LEU 1.411 0.099 12 0 "[ . 1 . 2]"
1 53 ALA 1.442 0.099 4 0 "[ . 1 . 2]"
1 54 ASP 2.021 0.117 10 0 "[ . 1 . 2]"
1 55 GLU 2.333 0.221 4 0 "[ . 1 . 2]"
1 56 PHE 1.026 0.102 18 0 "[ . 1 . 2]"
1 57 GLY 0.768 0.095 9 0 "[ . 1 . 2]"
1 58 THR 1.311 0.117 10 0 "[ . 1 . 2]"
1 59 ALA 0.040 0.016 10 0 "[ . 1 . 2]"
1 60 SER 1.008 0.102 18 0 "[ . 1 . 2]"
1 61 ASN 0.014 0.008 2 0 "[ . 1 . 2]"
1 62 ILE 0.019 0.014 10 0 "[ . 1 . 2]"
1 64 SER 1.663 0.096 2 0 "[ . 1 . 2]"
1 65 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 VAL 1.452 0.122 11 0 "[ . 1 . 2]"
1 67 ASN 1.604 0.096 2 0 "[ . 1 . 2]"
1 68 ARG 0.220 0.056 19 0 "[ . 1 . 2]"
1 69 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 SER 8.469 0.347 19 0 "[ . 1 . 2]"
1 71 VAL 0.214 0.046 9 0 "[ . 1 . 2]"
1 72 LEU 0.344 0.075 11 0 "[ . 1 . 2]"
1 73 GLY 0.692 0.095 20 0 "[ . 1 . 2]"
1 74 ALA 4.212 0.347 19 0 "[ . 1 . 2]"
1 75 ILE 0.053 0.027 18 0 "[ . 1 . 2]"
1 76 THR 1.041 0.093 18 0 "[ . 1 . 2]"
1 77 SER 0.692 0.095 20 0 "[ . 1 . 2]"
1 78 VAL 0.395 0.083 18 0 "[ . 1 . 2]"
1 79 GLN 0.871 0.183 18 0 "[ . 1 . 2]"
1 80 GLN 0.696 0.093 18 0 "[ . 1 . 2]"
1 81 ARG 0.333 0.083 18 0 "[ . 1 . 2]"
1 82 LEU 1.012 0.116 16 0 "[ . 1 . 2]"
1 83 LYS 0.871 0.183 18 0 "[ . 1 . 2]"
1 84 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 TYR 0.950 0.116 16 0 "[ . 1 . 2]"
1 90 PRO 3.973 0.213 12 0 "[ . 1 . 2]"
1 92 GLY 3.973 0.213 12 0 "[ . 1 . 2]"
1 93 LEU 0.618 0.120 20 0 "[ . 1 . 2]"
1 94 VAL 0.188 0.054 15 0 "[ . 1 . 2]"
1 95 VAL 1.738 0.147 16 0 "[ . 1 . 2]"
1 96 TYR 0.017 0.010 6 0 "[ . 1 . 2]"
1 97 CYS 0.675 0.086 2 0 "[ . 1 . 2]"
1 98 GLY 2.668 0.256 8 0 "[ . 1 . 2]"
1 100 ILE 0.166 0.034 9 0 "[ . 1 . 2]"
1 102 THR 1.164 0.104 19 0 "[ . 1 . 2]"
1 103 GLU 6.406 0.388 17 0 "[ . 1 . 2]"
1 105 GLY 6.406 0.388 17 0 "[ . 1 . 2]"
1 106 LYS 1.164 0.104 19 0 "[ . 1 . 2]"
1 108 LYS 0.166 0.034 9 0 "[ . 1 . 2]"
1 110 VAL 2.668 0.256 8 0 "[ . 1 . 2]"
1 112 ILE 0.017 0.010 6 0 "[ . 1 . 2]"
1 114 PHE 0.188 0.054 15 0 "[ . 1 . 2]"
1 133 THR 4.218 0.271 6 0 "[ . 1 . 2]"
1 134 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 135 ALA 0.006 0.006 15 0 "[ . 1 . 2]"
1 136 LEU 0.082 0.030 14 0 "[ . 1 . 2]"
1 137 THR 4.218 0.271 6 0 "[ . 1 . 2]"
1 138 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 139 LEU 0.006 0.006 15 0 "[ . 1 . 2]"
1 140 LEU 0.082 0.030 14 0 "[ . 1 . 2]"
1 142 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 143 LEU 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 6 SER O 1 9 ASP H . . 2.300 2.247 2.100 2.308 0.008 18 0 "[ . 1 . 2]" 1
2 1 7 ALA O 1 10 ARG H . . 2.300 1.970 1.871 2.086 . 0 0 "[ . 1 . 2]" 1
3 1 8 ALA O 1 12 VAL H . . 2.300 2.228 1.978 2.308 0.008 11 0 "[ . 1 . 2]" 1
4 1 9 ASP O 1 13 GLU H . . 2.400 2.250 2.043 2.411 0.011 13 0 "[ . 1 . 2]" 1
5 1 10 ARG O 1 14 ILE H . . 2.400 2.777 2.703 2.836 0.436 11 0 "[ . 1 . 2]" 1
6 1 11 ASN O 1 15 TRP H . . 2.400 2.720 2.673 2.744 0.344 9 0 "[ . 1 . 2]" 1
7 1 12 VAL O 1 16 LYS H . . 2.400 1.684 1.649 1.721 . 0 0 "[ . 1 . 2]" 1
8 1 13 GLU O 1 17 ILE H . . 2.400 1.750 1.731 1.768 . 0 0 "[ . 1 . 2]" 1
9 1 14 ILE O 1 18 LYS H . . 2.400 2.699 2.640 2.826 0.426 17 0 "[ . 1 . 2]" 1
10 1 15 TRP O 1 19 LYS H . . 2.400 2.497 2.434 2.683 0.283 17 0 "[ . 1 . 2]" 1
11 1 16 LYS O 1 20 LEU H . . 2.400 2.232 2.111 2.418 0.018 14 0 "[ . 1 . 2]" 1
12 1 17 ILE O 1 21 ILE H . . 2.400 2.078 1.987 2.273 . 0 0 "[ . 1 . 2]" 1
13 1 18 LYS O 1 22 LYS H . . 2.400 2.429 2.341 2.463 0.063 9 0 "[ . 1 . 2]" 1
14 1 19 LYS O 1 23 SER H . . 2.300 2.261 2.035 2.343 0.043 7 0 "[ . 1 . 2]" 1
15 1 20 LEU O 1 24 LEU H . . 2.300 1.994 1.775 2.249 . 0 0 "[ . 1 . 2]" 1
16 1 21 ILE O 1 25 GLU H . . 2.300 2.337 2.298 2.364 0.064 9 0 "[ . 1 . 2]" 1
17 1 23 SER O 1 26 ALA H . . 2.300 2.057 1.986 2.202 . 0 0 "[ . 1 . 2]" 1
18 1 24 LEU O 1 27 ALA H . . 2.300 2.045 1.905 2.141 . 0 0 "[ . 1 . 2]" 1
19 1 33 SER O 1 70 SER O . . 3.500 3.640 3.592 3.683 0.183 18 0 "[ . 1 . 2]" 1
20 1 35 ILE H 1 97 CYS O . . 2.300 2.032 1.894 2.135 . 0 0 "[ . 1 . 2]" 1
21 1 35 ILE O 1 97 CYS H . . 2.300 2.318 2.157 2.386 0.086 2 0 "[ . 1 . 2]" 1
22 1 37 LEU H 1 95 VAL O . . 2.300 2.387 2.313 2.447 0.147 16 0 "[ . 1 . 2]" 1
23 1 37 LEU O 1 95 VAL H . . 2.300 2.076 1.946 2.212 . 0 0 "[ . 1 . 2]" 1
24 1 39 ILE H 1 93 LEU O . . 2.300 2.116 1.859 2.284 . 0 0 "[ . 1 . 2]" 1
25 1 39 ILE O 1 93 LEU H . . 2.300 2.314 2.201 2.420 0.120 20 0 "[ . 1 . 2]" 1
26 1 41 PRO O 1 43 ASP H . . 2.500 2.605 2.564 2.685 0.185 12 0 "[ . 1 . 2]" 1
27 1 45 ILE O 1 49 ALA H . . 2.300 2.350 2.312 2.428 0.128 12 0 "[ . 1 . 2]" 1
28 1 46 SER O 1 50 LYS H . . 2.400 2.086 1.885 2.205 . 0 0 "[ . 1 . 2]" 1
29 1 47 ARG O 1 51 MET H . . 2.500 2.079 1.816 2.690 0.190 4 0 "[ . 1 . 2]" 1
30 1 48 VAL O 1 52 LEU H . . 2.300 2.370 2.336 2.399 0.099 12 0 "[ . 1 . 2]" 1
31 1 49 ALA O 1 53 ALA H . . 2.300 2.333 2.290 2.399 0.099 4 0 "[ . 1 . 2]" 1
32 1 50 LYS O 1 54 ASP H . . 2.500 2.531 2.449 2.614 0.114 4 0 "[ . 1 . 2]" 1
33 1 51 MET O 1 55 GLU H . . 2.500 2.616 2.570 2.721 0.221 4 0 "[ . 1 . 2]" 1
34 1 52 LEU O 1 56 PHE H . . 2.300 2.174 2.070 2.318 0.018 16 0 "[ . 1 . 2]" 1
35 1 53 ALA O 1 57 GLY H . . 2.500 2.538 2.514 2.595 0.095 9 0 "[ . 1 . 2]" 1
36 1 54 ASP O 1 58 THR H . . 2.300 2.365 2.326 2.417 0.117 10 0 "[ . 1 . 2]" 1
37 1 55 GLU O 1 59 ALA H . . 2.300 2.162 1.946 2.316 0.016 10 0 "[ . 1 . 2]" 1
38 1 56 PHE O 1 60 SER H . . 2.400 2.450 2.415 2.502 0.102 18 0 "[ . 1 . 2]" 1
39 1 58 THR O 1 61 ASN H . . 2.300 2.119 1.823 2.308 0.008 2 0 "[ . 1 . 2]" 1
40 1 59 ALA O 1 62 ILE H . . 2.300 2.228 2.026 2.314 0.014 10 0 "[ . 1 . 2]" 1
41 1 64 SER O 1 67 ASN H . . 2.400 2.472 2.445 2.496 0.096 2 0 "[ . 1 . 2]" 1
42 1 64 SER O 1 68 ARG H . . 2.300 2.290 2.174 2.356 0.056 19 0 "[ . 1 . 2]" 1
43 1 65 ARG O 1 69 LEU H . . 2.300 1.795 1.772 1.838 . 0 0 "[ . 1 . 2]" 1
44 1 66 VAL O 1 70 SER H . . 2.300 2.373 2.318 2.422 0.122 11 0 "[ . 1 . 2]" 1
45 1 67 ASN O 1 71 VAL H . . 2.300 2.025 1.808 2.346 0.046 9 0 "[ . 1 . 2]" 1
46 1 68 ARG O 1 72 LEU H . . 2.300 1.885 1.789 2.122 . 0 0 "[ . 1 . 2]" 1
47 1 69 LEU O 1 73 GLY H . . 2.400 2.172 1.780 2.390 . 0 0 "[ . 1 . 2]" 1
48 1 70 SER O 1 74 ALA H . . 2.400 2.611 2.527 2.747 0.347 19 0 "[ . 1 . 2]" 1
49 1 71 VAL O 1 75 ILE H . . 2.300 2.105 1.799 2.327 0.027 18 0 "[ . 1 . 2]" 1
50 1 72 LEU O 1 76 THR H . . 2.400 2.227 1.970 2.475 0.075 11 0 "[ . 1 . 2]" 1
51 1 73 GLY O 1 77 SER H . . 2.300 2.312 2.114 2.395 0.095 20 0 "[ . 1 . 2]" 1
52 1 74 ALA O 1 78 VAL H . . 2.300 2.022 1.795 2.203 . 0 0 "[ . 1 . 2]" 1
53 1 75 ILE O 1 79 GLN H . . 2.300 1.823 1.753 1.948 . 0 0 "[ . 1 . 2]" 1
54 1 76 THR O 1 80 GLN H . . 2.300 2.325 2.117 2.393 0.093 18 0 "[ . 1 . 2]" 1
55 1 78 VAL O 1 81 ARG H . . 2.300 2.154 1.963 2.383 0.083 18 0 "[ . 1 . 2]" 1
56 1 78 VAL O 1 82 LEU H . . 2.300 2.174 1.992 2.341 0.041 11 0 "[ . 1 . 2]" 1
57 1 79 GLN O 1 83 LYS H . . 2.400 2.424 2.265 2.583 0.183 18 0 "[ . 1 . 2]" 1
58 1 81 ARG O 1 84 LEU H . . 2.300 1.959 1.808 2.278 . 0 0 "[ . 1 . 2]" 1
59 1 82 LEU O 1 85 TYR H . . 2.300 2.348 2.307 2.416 0.116 16 0 "[ . 1 . 2]" 1
60 1 90 PRO O 1 92 GLY H . . 2.450 2.649 2.620 2.663 0.213 12 0 "[ . 1 . 2]" 1
61 1 94 VAL H 1 114 PHE O . . 2.700 2.386 2.262 2.523 . 0 0 "[ . 1 . 2]" 1
62 1 94 VAL O 1 114 PHE H . . 2.500 2.461 2.314 2.554 0.054 15 0 "[ . 1 . 2]" 1
63 1 96 TYR H 1 112 ILE O . . 2.300 1.825 1.768 1.893 . 0 0 "[ . 1 . 2]" 1
64 1 96 TYR O 1 112 ILE H . . 2.300 2.241 2.113 2.310 0.010 6 0 "[ . 1 . 2]" 1
65 1 98 GLY H 1 110 VAL O . . 2.300 2.433 2.345 2.556 0.256 8 0 "[ . 1 . 2]" 1
66 1 98 GLY O 1 110 VAL H . . 2.300 1.831 1.762 2.179 . 0 0 "[ . 1 . 2]" 1
67 1 100 ILE H 1 108 LYS O . . 2.400 2.172 1.796 2.282 . 0 0 "[ . 1 . 2]" 1
68 1 100 ILE O 1 108 LYS H . . 2.300 2.267 2.069 2.334 0.034 9 0 "[ . 1 . 2]" 1
69 1 102 THR H 1 106 LYS O . . 2.300 2.358 2.287 2.404 0.104 19 0 "[ . 1 . 2]" 1
70 1 103 GLU O 1 105 GLY H . . 2.300 2.620 2.597 2.688 0.388 17 0 "[ . 1 . 2]" 1
71 1 133 THR O 1 137 THR H . . 2.300 2.511 2.438 2.571 0.271 6 0 "[ . 1 . 2]" 1
72 1 134 GLU O 1 138 ALA H . . 2.300 1.899 1.842 1.952 . 0 0 "[ . 1 . 2]" 1
73 1 135 ALA O 1 139 LEU H . . 2.300 1.970 1.793 2.306 0.006 15 0 "[ . 1 . 2]" 1
74 1 136 LEU O 1 140 LEU H . . 2.300 2.263 2.128 2.330 0.030 14 0 "[ . 1 . 2]" 1
75 1 138 ALA O 1 142 ASP H . . 2.300 1.955 1.838 2.204 . 0 0 "[ . 1 . 2]" 1
76 1 139 LEU O 1 143 LEU H . . 2.300 1.890 1.815 2.103 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 21, 2024 12:55:59 AM GMT (wattos1)