NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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381147 |
1iwf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1iwf
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 170
_Distance_constraint_stats_list.Viol_total 6339.040
_Distance_constraint_stats_list.Viol_max 24.471
_Distance_constraint_stats_list.Viol_rms 1.8682
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2561
_Distance_constraint_stats_list.Viol_average_violations_only 2.4859
_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 ASN 0.197 0.100 15 0 "[ . 1 .]"
1 7 TYR 247.068 24.471 3 15 [**+************]
1 8 GLU 1.729 0.751 9 1 "[ . +1 .]"
1 9 LEU 5.481 1.828 5 4 "[ *- + 1* .]"
1 10 TYR 172.699 16.997 3 15 [**+***********-]
1 11 GLN 5.319 1.344 3 4 "[ + . 1 * *-]"
1 12 VAL 24.273 2.010 13 13 "[ ****** *-**+**]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 14 LEU 0.317 0.064 10 0 "[ . 1 .]"
1 15 GLY 0.028 0.013 9 0 "[ . 1 .]"
1 16 PRO 0.159 0.082 4 0 "[ . 1 .]"
1 17 GLY 0.159 0.082 4 0 "[ . 1 .]"
1 18 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 19 SER 0.002 0.002 10 0 "[ . 1 .]"
1 20 GLY 0.013 0.010 8 0 "[ . 1 .]"
1 21 ASP 0.010 0.010 8 0 "[ . 1 .]"
1 23 ALA 239.363 24.471 3 15 [**+*********-**]
1 24 ALA 143.263 16.997 3 15 [**+***-********]
1 25 LYS 0.035 0.021 13 0 "[ . 1 .]"
1 26 MET 0.152 0.067 1 0 "[ . 1 .]"
1 27 SER 0.161 0.067 1 0 "[ . 1 .]"
1 28 LYS 0.058 0.022 8 0 "[ . 1 .]"
1 29 LYS 0.014 0.014 13 0 "[ . 1 .]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 33 ARG 0.000 0.000 . 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 6 ASN H 1 6 ASN HB2 3.000 . 3.500 2.734 2.151 3.600 0.100 15 0 "[ . 1 .]" 1
2 1 6 ASN H 1 6 ASN HB3 3.000 . 3.500 3.127 2.536 3.521 0.021 11 0 "[ . 1 .]" 1
3 1 6 ASN H 1 7 TYR H 4.000 . 5.000 4.008 2.012 4.689 . 0 0 "[ . 1 .]" 1
4 1 6 ASN HA 1 7 TYR H 4.000 . 5.000 2.633 2.199 3.585 . 0 0 "[ . 1 .]" 1
5 1 6 ASN HB2 1 7 TYR H 4.000 . 5.000 3.790 2.398 4.623 . 0 0 "[ . 1 .]" 1
6 1 6 ASN HB3 1 7 TYR H 4.000 . 5.000 3.152 2.302 4.119 . 0 0 "[ . 1 .]" 1
7 1 7 TYR H 1 7 TYR HB2 3.000 . 3.500 3.050 2.246 3.263 . 0 0 "[ . 1 .]" 1
8 1 7 TYR H 1 7 TYR HB3 3.000 . 3.500 3.578 3.548 3.592 0.092 4 0 "[ . 1 .]" 1
9 1 7 TYR H 1 7 TYR QD 3.000 . 4.000 2.620 2.056 2.835 . 0 0 "[ . 1 .]" 1
10 1 7 TYR H 1 7 TYR QE 4.000 . 5.000 3.768 3.632 4.409 . 0 0 "[ . 1 .]" 1
11 1 7 TYR HA 1 7 TYR QD 4.000 . 5.000 3.006 2.495 3.303 . 0 0 "[ . 1 .]" 1
12 1 7 TYR HA 1 7 TYR QE 4.000 . 5.500 5.014 4.180 5.223 . 0 0 "[ . 1 .]" 1
13 1 7 TYR HA 1 8 GLU H 3.000 . 3.500 3.464 2.412 3.569 0.069 12 0 "[ . 1 .]" 1
14 1 7 TYR HB2 1 7 TYR QD 2.400 . 2.900 2.381 2.303 2.716 . 0 0 "[ . 1 .]" 1
15 1 7 TYR HB2 1 7 TYR QE 4.000 . 5.000 4.436 4.416 4.514 . 0 0 "[ . 1 .]" 1
16 1 7 TYR HB2 1 8 GLU H 4.000 . 5.000 2.691 1.862 3.910 . 0 0 "[ . 1 .]" 1
17 1 7 TYR HB3 1 7 TYR QD 2.400 . 2.900 2.494 2.319 2.694 . 0 0 "[ . 1 .]" 1
18 1 7 TYR HB3 1 7 TYR QE 4.000 . 5.000 4.465 4.408 4.519 . 0 0 "[ . 1 .]" 1
19 1 7 TYR HB3 1 8 GLU H 4.000 . 5.000 3.843 2.528 4.314 . 0 0 "[ . 1 .]" 1
20 1 7 TYR QD 1 8 GLU H 3.000 . 4.000 2.963 2.326 3.722 . 0 0 "[ . 1 .]" 1
21 1 7 TYR QD 1 8 GLU QG 4.000 . 5.500 4.304 2.767 6.251 0.751 9 1 "[ . +1 .]" 1
22 1 7 TYR QD 1 9 LEU QB 4.000 . 5.500 5.404 3.214 7.328 1.828 5 4 "[ *- + 1* .]" 1
23 1 7 TYR QD 1 23 ALA HA 4.000 . 5.000 20.956 11.403 29.471 24.471 3 15 [**+*********-**] 1
24 1 7 TYR QE 1 8 GLU H 4.000 . 5.500 4.882 4.573 5.274 . 0 0 "[ . 1 .]" 1
25 1 8 GLU H 1 8 GLU HB2 3.000 . 3.500 2.870 2.148 3.416 . 0 0 "[ . 1 .]" 1
26 1 8 GLU H 1 8 GLU QG 3.000 . 4.000 2.956 2.294 3.652 . 0 0 "[ . 1 .]" 1
27 1 8 GLU H 1 9 LEU H 3.000 . 3.500 3.005 2.380 3.495 . 0 0 "[ . 1 .]" 1
28 1 8 GLU HA 1 8 GLU QG 3.000 . 4.000 2.279 1.907 2.984 . 0 0 "[ . 1 .]" 1
29 1 9 LEU H 1 9 LEU QB 2.400 . 2.900 2.318 2.190 2.546 . 0 0 "[ . 1 .]" 1
30 1 9 LEU H 1 9 LEU MD1 4.000 . 5.000 4.148 3.909 4.517 . 0 0 "[ . 1 .]" 1
31 1 9 LEU H 1 9 LEU MD2 4.000 . 5.000 4.070 3.495 4.464 . 0 0 "[ . 1 .]" 1
32 1 9 LEU HA 1 9 LEU MD1 4.000 . 5.000 2.857 1.890 3.607 . 0 0 "[ . 1 .]" 1
33 1 9 LEU HA 1 9 LEU MD2 3.000 . 4.000 2.840 1.840 3.588 . 0 0 "[ . 1 .]" 1
34 1 9 LEU HA 1 10 TYR H 3.000 . 3.500 3.404 3.037 3.591 0.091 13 0 "[ . 1 .]" 1
35 1 9 LEU HA 1 12 VAL HB 4.000 . 5.000 4.762 4.255 5.055 0.055 10 0 "[ . 1 .]" 1
36 1 9 LEU HA 1 12 VAL MG1 4.000 . 5.000 4.342 4.154 4.615 . 0 0 "[ . 1 .]" 1
37 1 9 LEU QB 1 10 TYR QD 4.000 . 5.000 2.873 2.297 3.452 . 0 0 "[ . 1 .]" 1
38 1 9 LEU QD 1 10 TYR QD 4.000 . 5.500 2.693 1.865 3.634 . 0 0 "[ . 1 .]" 1
39 1 10 TYR H 1 10 TYR HB2 3.000 . 3.500 3.217 2.839 3.598 0.098 1 0 "[ . 1 .]" 1
40 1 10 TYR H 1 10 TYR HB3 3.000 . 3.500 3.256 2.368 3.594 0.094 11 0 "[ . 1 .]" 1
41 1 10 TYR H 1 10 TYR QD 3.000 . 4.000 2.526 1.867 2.841 . 0 0 "[ . 1 .]" 1
42 1 10 TYR H 1 10 TYR QE 4.000 . 5.000 3.811 3.637 4.179 . 0 0 "[ . 1 .]" 1
43 1 10 TYR H 1 11 GLN H 3.000 . 3.500 2.613 2.395 2.748 . 0 0 "[ . 1 .]" 1
44 1 10 TYR HA 1 10 TYR QD 3.000 . 3.500 2.916 2.277 3.535 0.035 7 0 "[ . 1 .]" 1
45 1 10 TYR HA 1 11 GLN H 3.000 . 3.500 3.290 3.185 3.374 . 0 0 "[ . 1 .]" 1
46 1 10 TYR HB2 1 10 TYR QD 2.400 . 2.900 2.454 2.310 2.778 . 0 0 "[ . 1 .]" 1
47 1 10 TYR HB2 1 12 VAL MG1 4.000 . 5.000 4.669 4.284 4.815 . 0 0 "[ . 1 .]" 1
48 1 10 TYR HB3 1 10 TYR QD 2.400 . 2.900 2.637 2.344 2.785 . 0 0 "[ . 1 .]" 1
49 1 10 TYR HB3 1 12 VAL MG1 4.000 . 5.000 4.494 4.267 4.780 . 0 0 "[ . 1 .]" 1
50 1 10 TYR QD 1 11 GLN QG 4.000 . 5.500 5.031 3.322 6.844 1.344 3 4 "[ + . 1 * *-]" 1
51 1 10 TYR QD 1 12 VAL MG1 4.000 . 5.000 4.501 4.133 4.706 . 0 0 "[ . 1 .]" 1
52 1 10 TYR QD 1 24 ALA H 4.000 . 5.500 15.049 9.030 22.497 16.997 3 15 [**+***-********] 1
53 1 10 TYR QE 1 12 VAL H 4.000 . 5.500 6.998 5.947 7.510 2.010 13 13 "[ ****** *-**+**]" 1
54 1 11 GLN H 1 11 GLN HB2 3.000 . 3.500 2.434 2.188 3.602 0.102 11 0 "[ . 1 .]" 1
55 1 11 GLN H 1 11 GLN HB3 3.000 . 3.500 3.052 2.534 3.518 0.018 9 0 "[ . 1 .]" 1
56 1 11 GLN H 1 11 GLN QG 4.000 . 5.000 3.666 1.843 4.108 . 0 0 "[ . 1 .]" 1
57 1 11 GLN H 1 12 VAL QG 4.000 . 5.500 3.494 3.416 3.545 . 0 0 "[ . 1 .]" 1
58 1 11 GLN HA 1 12 VAL H 2.400 . 2.900 2.852 2.759 2.913 0.013 1 0 "[ . 1 .]" 1
59 1 11 GLN HA 1 14 LEU MD1 4.000 . 5.000 3.623 2.354 4.591 . 0 0 "[ . 1 .]" 1
60 1 11 GLN HB2 1 12 VAL H 4.000 . 5.000 4.402 4.248 4.588 . 0 0 "[ . 1 .]" 1
61 1 11 GLN HB3 1 12 VAL H 4.000 . 5.000 4.203 4.099 4.635 . 0 0 "[ . 1 .]" 1
62 1 12 VAL H 1 12 VAL HB 2.400 . 2.900 3.012 2.941 3.075 0.175 15 0 "[ . 1 .]" 1
63 1 12 VAL H 1 12 VAL MG1 4.000 . 5.000 1.738 1.711 1.758 . 0 0 "[ . 1 .]" 1
64 1 12 VAL H 1 12 VAL MG2 4.000 . 5.000 3.742 3.708 3.773 . 0 0 "[ . 1 .]" 1
65 1 12 VAL H 1 13 GLU H 4.000 . 5.000 3.799 3.546 4.115 . 0 0 "[ . 1 .]" 1
66 1 12 VAL HA 1 12 VAL MG1 3.000 . 3.500 3.180 3.170 3.192 . 0 0 "[ . 1 .]" 1
67 1 12 VAL HA 1 12 VAL MG2 3.000 . 3.500 2.432 2.360 2.504 . 0 0 "[ . 1 .]" 1
68 1 12 VAL HA 1 13 GLU H 2.400 . 2.600 2.402 2.257 2.526 . 0 0 "[ . 1 .]" 1
69 1 12 VAL MG1 1 14 LEU HA 4.000 . 5.000 3.895 3.484 4.137 . 0 0 "[ . 1 .]" 1
70 1 13 GLU H 1 13 GLU HB2 3.000 . 3.500 3.105 2.957 3.361 . 0 0 "[ . 1 .]" 1
71 1 14 LEU H 1 14 LEU HB2 3.000 . 3.500 2.449 2.081 3.564 0.064 10 0 "[ . 1 .]" 1
72 1 14 LEU H 1 14 LEU HB3 3.000 . 3.500 3.190 2.236 3.546 0.046 12 0 "[ . 1 .]" 1
73 1 14 LEU H 1 14 LEU MD1 4.000 . 5.000 3.761 3.457 4.082 . 0 0 "[ . 1 .]" 1
74 1 14 LEU H 1 14 LEU MD2 4.000 . 5.000 3.285 1.844 4.273 . 0 0 "[ . 1 .]" 1
75 1 14 LEU H 1 15 GLY H 4.000 . 5.000 4.671 4.628 4.699 . 0 0 "[ . 1 .]" 1
76 1 14 LEU HA 1 14 LEU MD1 4.000 . 5.000 3.412 1.836 4.131 . 0 0 "[ . 1 .]" 1
77 1 14 LEU HA 1 14 LEU MD2 2.400 . 3.400 2.428 2.050 3.275 . 0 0 "[ . 1 .]" 1
78 1 14 LEU HA 1 15 GLY H 2.400 . 2.600 2.491 2.252 2.613 0.013 9 0 "[ . 1 .]" 1
79 1 14 LEU HB2 1 15 GLY H 4.000 . 5.000 3.653 2.372 4.285 . 0 0 "[ . 1 .]" 1
80 1 14 LEU HB3 1 15 GLY H 4.000 . 5.000 2.906 2.243 3.869 . 0 0 "[ . 1 .]" 1
81 1 14 LEU MD1 1 15 GLY H 4.000 . 5.000 3.679 1.956 4.339 . 0 0 "[ . 1 .]" 1
82 1 14 LEU MD2 1 15 GLY H 4.000 . 5.000 2.740 1.738 4.139 . 0 0 "[ . 1 .]" 1
83 1 16 PRO HA 1 17 GLY H 2.400 . 2.600 2.481 2.391 2.682 0.082 4 0 "[ . 1 .]" 1
84 1 16 PRO QB 1 17 GLY H 4.000 . 5.000 3.658 1.909 3.961 . 0 0 "[ . 1 .]" 1
85 1 16 PRO HB2 1 17 GLY H 4.000 . 5.000 3.959 1.926 4.311 . 0 0 "[ . 1 .]" 1
86 1 16 PRO HB3 1 17 GLY H 4.000 . 5.000 4.385 3.125 4.618 . 0 0 "[ . 1 .]" 1
87 1 16 PRO QD 1 17 GLY H 4.000 . 5.000 4.417 4.284 4.629 . 0 0 "[ . 1 .]" 1
88 1 18 PRO HA 1 19 SER H 4.000 . 5.000 3.477 2.889 3.593 . 0 0 "[ . 1 .]" 1
89 1 18 PRO QB 1 19 SER H 4.000 . 5.000 2.971 2.083 4.011 . 0 0 "[ . 1 .]" 1
90 1 18 PRO HB2 1 19 SER H 4.000 . 5.000 3.087 2.099 4.342 . 0 0 "[ . 1 .]" 1
91 1 18 PRO HB3 1 19 SER H 4.000 . 5.000 4.033 3.487 4.716 . 0 0 "[ . 1 .]" 1
92 1 18 PRO QD 1 19 SER H 4.000 . 5.000 2.621 2.246 3.596 . 0 0 "[ . 1 .]" 1
93 1 18 PRO QG 1 19 SER H 4.000 . 5.000 2.602 1.929 4.393 . 0 0 "[ . 1 .]" 1
94 1 19 SER HA 1 20 GLY H 3.000 . 3.500 2.595 2.188 3.502 0.002 10 0 "[ . 1 .]" 1
95 1 20 GLY HA3 1 21 ASP H 2.400 . 2.600 2.356 2.206 2.610 0.010 8 0 "[ . 1 .]" 1
96 1 23 ALA H 1 24 ALA H 3.000 . 3.500 3.145 2.606 3.513 0.013 5 0 "[ . 1 .]" 1
97 1 23 ALA HA 1 24 ALA H 2.400 . 2.600 2.431 2.258 2.605 0.005 10 0 "[ . 1 .]" 1
98 1 25 LYS H 1 26 MET H 3.000 . 3.500 3.226 2.657 3.521 0.021 13 0 "[ . 1 .]" 1
99 1 25 LYS HA 1 26 MET H 2.400 . 2.600 2.451 2.269 2.614 0.014 13 0 "[ . 1 .]" 1
100 1 25 LYS HB2 1 26 MET H 4.000 . 5.000 4.587 4.225 4.697 . 0 0 "[ . 1 .]" 1
101 1 25 LYS HB3 1 26 MET H 4.000 . 5.000 4.335 4.194 4.619 . 0 0 "[ . 1 .]" 1
102 1 25 LYS QG 1 26 MET H 4.000 . 5.000 4.166 3.594 4.694 . 0 0 "[ . 1 .]" 1
103 1 26 MET HA 1 27 SER H 3.000 . 3.500 2.521 2.197 3.567 0.067 1 0 "[ . 1 .]" 1
104 1 26 MET HG2 1 27 SER H 4.000 . 5.000 3.839 2.120 4.760 . 0 0 "[ . 1 .]" 1
105 1 26 MET HG3 1 27 SER H 4.000 . 5.000 3.966 2.634 4.952 . 0 0 "[ . 1 .]" 1
106 1 27 SER HA 1 28 LYS H 2.400 . 2.600 2.388 2.190 2.622 0.022 8 0 "[ . 1 .]" 1
107 1 27 SER HB2 1 28 LYS H 4.000 . 5.000 3.916 2.482 4.587 . 0 0 "[ . 1 .]" 1
108 1 27 SER HB3 1 28 LYS H 4.000 . 5.000 3.676 2.313 4.644 . 0 0 "[ . 1 .]" 1
109 1 28 LYS HA 1 29 LYS H 2.400 . 2.600 2.339 2.187 2.614 0.014 13 0 "[ . 1 .]" 1
110 1 32 GLY HA3 1 33 ARG H 4.000 . 5.000 2.866 2.186 3.578 . 0 0 "[ . 1 .]" 1
stop_
save_
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