NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378276 |
1h7j   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1h7j
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 116
_Distance_constraint_stats_list.Viol_count 74
_Distance_constraint_stats_list.Viol_total 28.645
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0083
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0258
_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 MET 0.000 0.000 . 0 "[ . 1 .]"
1 2 VAL 0.285 0.049 4 0 "[ . 1 .]"
1 3 ALA 0.196 0.049 4 0 "[ . 1 .]"
1 4 ALA 0.000 0.000 13 0 "[ . 1 .]"
1 5 ALA 0.002 0.002 7 0 "[ . 1 .]"
1 6 MET 0.002 0.002 7 0 "[ . 1 .]"
1 7 LEU 0.008 0.008 7 0 "[ . 1 .]"
1 8 LEU 0.025 0.022 3 0 "[ . 1 .]"
1 9 ARG 0.036 0.032 1 0 "[ . 1 .]"
1 10 SER 0.035 0.032 1 0 "[ . 1 .]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 13 VAL 0.065 0.063 5 0 "[ . 1 .]"
1 14 LEU 0.153 0.063 5 0 "[ . 1 .]"
1 15 SER 0.029 0.015 11 0 "[ . 1 .]"
1 16 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 18 PRO 0.227 0.040 4 0 "[ . 1 .]"
1 19 THR 0.248 0.040 4 0 "[ . 1 .]"
1 20 GLY 0.022 0.011 1 0 "[ . 1 .]"
1 21 LEU 0.005 0.004 8 0 "[ . 1 .]"
1 22 LEU 0.040 0.021 13 0 "[ . 1 .]"
1 23 GLY 0.040 0.021 13 0 "[ . 1 .]"
1 24 LYS 0.004 0.004 8 0 "[ . 1 .]"
1 25 VAL 1.109 0.100 15 0 "[ . 1 .]"
1 26 ALA 1.029 0.100 15 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 1 MET HA 1 2 VAL H . . 3.260 2.757 2.361 3.249 . 0 0 "[ . 1 .]" 1
2 1 1 MET QG 1 2 VAL H . . 6.880 3.795 1.935 4.787 . 0 0 "[ . 1 .]" 1
3 1 2 VAL H 1 2 VAL HB . . 3.620 3.508 3.107 3.662 0.042 15 0 "[ . 1 .]" 1
4 1 2 VAL H 1 3 ALA H . . 4.240 4.244 4.225 4.289 0.049 4 0 "[ . 1 .]" 1
5 1 2 VAL H 1 3 ALA MB . . 7.030 4.856 3.931 5.557 . 0 0 "[ . 1 .]" 1
6 1 2 VAL HA 1 3 ALA H . . 2.940 2.395 2.182 2.953 0.013 9 0 "[ . 1 .]" 1
7 1 2 VAL HA 1 3 ALA MB . . 5.700 4.015 3.813 4.479 . 0 0 "[ . 1 .]" 1
8 1 2 VAL HA 1 4 ALA H . . 4.630 4.271 3.335 4.625 . 0 0 "[ . 1 .]" 1
9 1 2 VAL HB 1 3 ALA H . . 3.730 3.562 1.949 3.749 0.019 4 0 "[ . 1 .]" 1
10 1 2 VAL QG 1 3 ALA H . . 7.290 3.088 1.704 3.727 . 0 0 "[ . 1 .]" 1
11 1 2 VAL QG 1 4 ALA H . . 7.760 3.440 1.942 4.704 . 0 0 "[ . 1 .]" 1
12 1 2 VAL QG 1 5 ALA H . . 7.650 4.827 2.857 5.650 . 0 0 "[ . 1 .]" 1
13 1 3 ALA H 1 4 ALA H . . 3.590 3.198 2.215 3.590 . 13 0 "[ . 1 .]" 1
14 1 3 ALA HA 1 4 ALA H . . 3.300 2.659 2.496 3.168 . 0 0 "[ . 1 .]" 1
15 1 3 ALA HA 1 5 ALA H . . 4.490 4.139 3.598 4.440 . 0 0 "[ . 1 .]" 1
16 1 3 ALA HA 1 6 MET H . . 4.490 4.040 3.420 4.492 0.002 7 0 "[ . 1 .]" 1
17 1 4 ALA H 1 5 ALA H . . 3.370 2.485 1.906 3.353 . 0 0 "[ . 1 .]" 1
18 1 4 ALA H 1 6 MET H . . 4.600 3.678 3.091 4.467 . 0 0 "[ . 1 .]" 1
19 1 4 ALA H 1 7 LEU MD1 . . 7.030 4.849 3.246 5.663 . 0 0 "[ . 1 .]" 1
20 1 4 ALA HA 1 7 LEU QB . . 5.760 4.024 2.360 4.805 . 0 0 "[ . 1 .]" 1
21 1 4 ALA HA 1 7 LEU MD1 . . 5.620 3.792 2.178 4.541 . 0 0 "[ . 1 .]" 1
22 1 4 ALA HA 1 8 LEU QB . . 5.900 4.755 4.024 5.290 . 0 0 "[ . 1 .]" 1
23 1 4 ALA MB 1 7 LEU H . . 7.030 5.154 4.225 5.833 . 0 0 "[ . 1 .]" 1
24 1 5 ALA H 1 6 MET H . . 3.260 2.434 1.901 3.141 . 0 0 "[ . 1 .]" 1
25 1 5 ALA H 1 8 LEU MD2 . . 7.030 4.488 2.969 5.862 . 0 0 "[ . 1 .]" 1
26 1 5 ALA HA 1 8 LEU H . . 3.770 3.584 2.953 3.772 0.002 7 0 "[ . 1 .]" 1
27 1 5 ALA MB 1 8 LEU H . . 6.270 4.694 4.245 5.018 . 0 0 "[ . 1 .]" 1
28 1 6 MET H 1 6 MET HB2 . . 3.840 2.176 2.022 2.553 . 0 0 "[ . 1 .]" 1
29 1 6 MET H 1 6 MET HB3 . . 3.520 3.185 2.650 3.520 . 8 0 "[ . 1 .]" 1
30 1 6 MET H 1 6 MET HG2 . . 5.570 4.215 2.843 4.865 . 0 0 "[ . 1 .]" 1
31 1 6 MET H 1 6 MET HG3 . . 5.280 3.627 2.712 4.652 . 0 0 "[ . 1 .]" 1
32 1 6 MET H 1 7 LEU H . . 3.190 2.868 1.904 3.190 . 0 0 "[ . 1 .]" 1
33 1 6 MET HB2 1 7 LEU H . . 4.340 3.595 2.731 4.331 . 0 0 "[ . 1 .]" 1
34 1 6 MET HG2 1 7 LEU H . . 6.000 4.890 3.974 5.935 . 0 0 "[ . 1 .]" 1
35 1 7 LEU H 1 7 LEU MD1 . . 5.340 3.435 2.472 4.429 . 0 0 "[ . 1 .]" 1
36 1 7 LEU H 1 7 LEU MD2 . . 5.440 3.998 2.039 4.548 . 0 0 "[ . 1 .]" 1
37 1 7 LEU H 1 7 LEU HG . . 4.490 3.340 2.449 4.498 0.008 7 0 "[ . 1 .]" 1
38 1 7 LEU HA 1 7 LEU MD2 . . 4.180 2.794 1.966 3.400 . 0 0 "[ . 1 .]" 1
39 1 8 LEU H 1 8 LEU HG . . 3.840 3.217 2.043 3.862 0.022 3 0 "[ . 1 .]" 1
40 1 8 LEU H 1 9 ARG H . . 3.300 3.064 2.020 3.300 0.000 7 0 "[ . 1 .]" 1
41 1 8 LEU HA 1 11 CYS H . . 3.980 3.753 3.286 3.980 . 0 0 "[ . 1 .]" 1
42 1 8 LEU QB 1 9 ARG H . . 5.400 3.896 2.823 4.120 . 0 0 "[ . 1 .]" 1
43 1 8 LEU MD1 1 9 ARG H . . 6.700 4.800 3.334 5.617 . 0 0 "[ . 1 .]" 1
44 1 8 LEU MD2 1 9 ARG H . . 6.960 4.503 3.214 5.430 . 0 0 "[ . 1 .]" 1
45 1 9 ARG H 1 9 ARG HB2 . . 3.800 2.813 2.040 3.713 . 0 0 "[ . 1 .]" 1
46 1 9 ARG H 1 9 ARG HB3 . . 3.590 3.005 2.387 3.580 . 0 0 "[ . 1 .]" 1
47 1 9 ARG H 1 9 ARG HG2 . . 5.390 3.297 2.084 4.596 . 0 0 "[ . 1 .]" 1
48 1 9 ARG H 1 9 ARG HG3 . . 4.310 3.245 1.952 4.310 . 0 0 "[ . 1 .]" 1
49 1 9 ARG HA 1 10 SER H . . 3.550 3.310 2.226 3.582 0.032 1 0 "[ . 1 .]" 1
50 1 9 ARG HB2 1 10 SER H . . 4.310 3.822 2.290 4.305 . 0 0 "[ . 1 .]" 1
51 1 9 ARG HB3 1 10 SER H . . 4.670 3.706 1.950 4.490 . 0 0 "[ . 1 .]" 1
52 1 10 SER QB 1 11 CYS QB . . 7.750 4.635 3.753 5.602 . 0 0 "[ . 1 .]" 1
53 1 11 CYS QB 1 13 VAL H . . 6.260 4.081 3.088 5.342 . 0 0 "[ . 1 .]" 1
54 1 13 VAL H 1 13 VAL HB . . 3.300 2.578 2.352 2.889 . 0 0 "[ . 1 .]" 1
55 1 13 VAL H 1 14 LEU H . . 3.660 2.317 1.895 3.051 . 0 0 "[ . 1 .]" 1
56 1 13 VAL HA 1 14 LEU H . . 3.550 3.519 3.136 3.613 0.063 5 0 "[ . 1 .]" 1
57 1 13 VAL HB 1 14 LEU H . . 4.130 3.195 1.951 4.130 . 9 0 "[ . 1 .]" 1
58 1 13 VAL MG1 1 14 LEU H . . 5.660 2.857 1.944 4.342 . 0 0 "[ . 1 .]" 1
59 1 13 VAL MG2 1 14 LEU H . . 6.700 3.923 3.621 4.150 . 0 0 "[ . 1 .]" 1
60 1 14 LEU H 1 14 LEU HB2 . . 4.060 2.950 2.107 3.543 . 0 0 "[ . 1 .]" 1
61 1 14 LEU H 1 14 LEU HB3 . . 3.730 3.331 2.551 3.760 0.030 5 0 "[ . 1 .]" 1
62 1 14 LEU H 1 14 LEU HG . . 4.740 4.481 3.120 4.736 . 0 0 "[ . 1 .]" 1
63 1 14 LEU H 1 15 SER H . . 3.550 3.054 2.235 3.565 0.015 11 0 "[ . 1 .]" 1
64 1 14 LEU HA 1 14 LEU MD1 . . 4.580 2.703 2.192 3.697 . 0 0 "[ . 1 .]" 1
65 1 15 SER H 1 15 SER HB2 . . 3.980 3.088 2.035 3.975 . 0 0 "[ . 1 .]" 1
66 1 15 SER H 1 15 SER HB3 . . 3.660 3.175 2.251 3.644 . 0 0 "[ . 1 .]" 1
67 1 16 GLN H 1 16 GLN HB2 . . 3.770 2.739 2.022 3.768 . 0 0 "[ . 1 .]" 1
68 1 16 GLN H 1 16 GLN HB3 . . 4.200 3.251 2.544 4.080 . 0 0 "[ . 1 .]" 1
69 1 16 GLN H 1 16 GLN HG2 . . 5.710 4.003 2.062 5.216 . 0 0 "[ . 1 .]" 1
70 1 16 GLN H 1 16 GLN HG3 . . 5.350 4.026 3.049 4.776 . 0 0 "[ . 1 .]" 1
71 1 18 PRO HD2 1 19 THR HA . . 6.000 4.429 4.260 4.619 . 0 0 "[ . 1 .]" 1
72 1 18 PRO HD3 1 19 THR HA . . 6.000 5.939 5.832 6.040 0.040 4 0 "[ . 1 .]" 1
73 1 19 THR H 1 19 THR HB . . 3.950 3.537 2.374 3.879 . 0 0 "[ . 1 .]" 1
74 1 19 THR H 1 20 GLY H . . 3.620 2.917 1.912 3.590 . 0 0 "[ . 1 .]" 1
75 1 19 THR HA 1 20 GLY H . . 3.620 3.233 2.381 3.631 0.011 1 0 "[ . 1 .]" 1
76 1 19 THR HA 1 21 LEU HB2 . . 4.240 4.108 3.860 4.235 . 0 0 "[ . 1 .]" 1
77 1 19 THR HA 1 21 LEU MD1 . . 6.960 4.084 2.792 5.807 . 0 0 "[ . 1 .]" 1
78 1 19 THR HA 1 21 LEU MD2 . . 7.030 5.236 3.245 5.864 . 0 0 "[ . 1 .]" 1
79 1 19 THR HB 1 20 GLY H . . 4.380 3.653 2.329 4.375 . 0 0 "[ . 1 .]" 1
80 1 19 THR MG 1 20 GLY H . . 7.030 3.471 1.887 4.442 . 0 0 "[ . 1 .]" 1
81 1 20 GLY H 1 21 LEU H . . 3.480 3.161 2.645 3.466 . 0 0 "[ . 1 .]" 1
82 1 20 GLY QA 1 22 LEU H . . 5.800 4.108 3.230 4.752 . 0 0 "[ . 1 .]" 1
83 1 21 LEU H 1 21 LEU HB2 . . 3.300 2.505 2.115 2.829 . 0 0 "[ . 1 .]" 1
84 1 21 LEU H 1 21 LEU HB3 . . 3.730 3.531 3.293 3.731 0.001 8 0 "[ . 1 .]" 1
85 1 21 LEU H 1 21 LEU HG . . 4.380 4.153 3.341 4.379 . 0 0 "[ . 1 .]" 1
86 1 21 LEU H 1 22 LEU H . . 3.480 2.787 2.044 3.355 . 0 0 "[ . 1 .]" 1
87 1 21 LEU HA 1 21 LEU MD1 . . 4.800 2.812 1.905 3.859 . 0 0 "[ . 1 .]" 1
88 1 21 LEU HA 1 21 LEU HG . . 3.700 2.477 2.068 3.627 . 0 0 "[ . 1 .]" 1
89 1 21 LEU HA 1 24 LYS H . . 3.910 3.653 3.237 3.914 0.004 8 0 "[ . 1 .]" 1
90 1 21 LEU HA 1 24 LYS QB . . 5.510 4.268 2.993 4.965 . 0 0 "[ . 1 .]" 1
91 1 22 LEU H 1 22 LEU HG . . 4.310 3.572 2.402 4.263 . 0 0 "[ . 1 .]" 1
92 1 22 LEU H 1 25 VAL MG1 . . 7.030 4.802 3.246 5.825 . 0 0 "[ . 1 .]" 1
93 1 22 LEU HA 1 22 LEU MD2 . . 4.260 2.633 1.975 3.401 . 0 0 "[ . 1 .]" 1
94 1 22 LEU HA 1 23 GLY H . . 3.520 3.209 2.177 3.541 0.021 13 0 "[ . 1 .]" 1
95 1 22 LEU HA 1 25 VAL H . . 4.630 3.954 2.787 4.626 . 0 0 "[ . 1 .]" 1
96 1 22 LEU HA 1 25 VAL MG1 . . 5.440 3.508 1.898 4.451 . 0 0 "[ . 1 .]" 1
97 1 22 LEU QB 1 23 GLY H . . 5.110 3.175 1.875 4.111 . 0 0 "[ . 1 .]" 1
98 1 22 LEU MD1 1 23 GLY H . . 6.670 4.757 2.633 5.454 . 0 0 "[ . 1 .]" 1
99 1 22 LEU MD2 1 23 GLY H . . 6.780 4.105 3.087 4.928 . 0 0 "[ . 1 .]" 1
100 1 22 LEU MD2 1 24 LYS H . . 7.030 5.278 4.121 5.721 . 0 0 "[ . 1 .]" 1
101 1 22 LEU HG 1 23 GLY H . . 5.140 4.694 2.691 5.140 0.000 4 0 "[ . 1 .]" 1
102 1 23 GLY H 1 24 LYS H . . 3.440 2.614 1.907 3.106 . 0 0 "[ . 1 .]" 1
103 1 24 LYS H 1 24 LYS HG2 . . 5.240 4.162 2.307 4.834 . 0 0 "[ . 1 .]" 1
104 1 24 LYS H 1 25 VAL H . . 3.230 2.829 2.101 3.224 . 0 0 "[ . 1 .]" 1
105 1 24 LYS H 1 25 VAL MG1 . . 6.670 4.712 3.169 5.603 . 0 0 "[ . 1 .]" 1
106 1 24 LYS H 1 25 VAL MG2 . . 7.030 3.430 2.879 4.158 . 0 0 "[ . 1 .]" 1
107 1 24 LYS QB 1 25 VAL H . . 5.260 3.810 2.909 4.118 . 0 0 "[ . 1 .]" 1
108 1 25 VAL H 1 25 VAL HB . . 3.520 2.886 2.421 3.536 0.016 11 0 "[ . 1 .]" 1
109 1 25 VAL H 1 25 VAL MG1 . . 4.510 3.516 3.020 3.803 . 0 0 "[ . 1 .]" 1
110 1 25 VAL H 1 26 ALA H . . 3.340 3.047 2.198 3.345 0.005 9 0 "[ . 1 .]" 1
111 1 25 VAL H 1 26 ALA MB . . 7.030 4.245 3.566 4.934 . 0 0 "[ . 1 .]" 1
112 1 25 VAL HA 1 26 ALA H . . 3.370 3.437 3.375 3.470 0.100 15 0 "[ . 1 .]" 1
113 1 25 VAL HB 1 26 ALA H . . 3.800 2.466 1.936 3.529 . 0 0 "[ . 1 .]" 1
114 1 25 VAL MG1 1 26 ALA H . . 5.730 3.267 1.922 4.314 . 0 0 "[ . 1 .]" 1
115 1 25 VAL MG2 1 26 ALA H . . 6.020 3.110 1.890 3.903 . 0 0 "[ . 1 .]" 1
116 1 25 VAL MG2 1 26 ALA HA . . 6.420 4.949 3.802 5.410 . 0 0 "[ . 1 .]" 1
stop_
save_
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