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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376706 |
1ful   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ful
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 104
_Distance_constraint_stats_list.Viol_count 295
_Distance_constraint_stats_list.Viol_total 1490.456
_Distance_constraint_stats_list.Viol_max 1.329
_Distance_constraint_stats_list.Viol_rms 0.1767
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0397
_Distance_constraint_stats_list.Viol_average_violations_only 0.2659
_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 ALA 0.084 0.057 14 0 "[ . 1 . ]"
1 2 CYS 6.418 0.286 19 0 "[ . 1 . ]"
1 3 ASP 8.017 0.286 19 0 "[ . 1 . ]"
1 4 CYS 9.635 0.271 8 0 "[ . 1 . ]"
1 5 ARG 58.939 1.329 3 19 [**+****-***********]
1 6 GLY 5.688 0.250 18 0 "[ . 1 . ]"
1 7 ASP 1.982 0.118 1 0 "[ . 1 . ]"
1 8 CYS 52.076 1.329 3 19 [**+****-***********]
1 9 PHE 0.533 0.114 13 0 "[ . 1 . ]"
1 10 CYS 11.372 0.271 8 0 "[ . 1 . ]"
1 11 GLY 1.991 0.238 2 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 ALA HA 1 2 CYS H 2.700 . 2.700 2.399 2.208 2.757 0.057 14 0 "[ . 1 . ]" 1
2 1 1 ALA HA 1 2 CYS HA 5.000 . 5.000 4.536 4.485 4.588 . 0 0 "[ . 1 . ]" 1
3 1 1 ALA HA 1 2 CYS QB 5.000 . 5.880 3.949 3.850 4.085 . 0 0 "[ . 1 . ]" 1
4 1 1 ALA MB 1 2 CYS H 2.700 . 4.080 2.790 2.173 3.372 . 0 0 "[ . 1 . ]" 1
5 1 1 ALA MB 1 2 CYS HA 5.000 . 6.380 4.025 3.910 4.100 . 0 0 "[ . 1 . ]" 1
6 1 2 CYS H 1 2 CYS QB 3.300 . 3.920 2.481 2.411 2.534 . 0 0 "[ . 1 . ]" 1
7 1 2 CYS H 1 3 ASP H 3.600 2.100 3.600 3.799 3.695 3.886 0.286 19 0 "[ . 1 . ]" 1
8 1 2 CYS HA 1 3 ASP H 3.300 . 3.300 2.197 2.153 2.289 . 0 0 "[ . 1 . ]" 1
9 1 2 CYS HA 1 5 ARG HA 6.000 3.000 6.000 6.135 6.004 6.253 0.253 14 0 "[ . 1 . ]" 1
10 1 2 CYS HA 1 5 ARG QH 6.000 3.000 6.880 4.856 4.037 5.456 . 0 0 "[ . 1 . ]" 1
11 1 2 CYS HA 1 8 CYS QB 6.000 3.000 6.880 4.582 4.490 4.735 . 0 0 "[ . 1 . ]" 1
12 1 2 CYS QB 1 3 ASP H 3.300 . 4.180 3.972 3.921 4.048 . 0 0 "[ . 1 . ]" 1
13 1 2 CYS QB 1 3 ASP HA 5.000 . 5.880 4.815 4.763 4.858 . 0 0 "[ . 1 . ]" 1
14 1 3 ASP H 1 3 ASP QB 3.300 . 3.510 2.484 2.151 2.989 . 0 0 "[ . 1 . ]" 1
15 1 3 ASP H 1 4 CYS H 5.000 . 5.000 2.442 2.193 2.609 . 0 0 "[ . 1 . ]" 1
16 1 3 ASP H 1 5 ARG H 5.000 . 5.000 2.933 2.836 3.252 . 0 0 "[ . 1 . ]" 1
17 1 3 ASP H 1 8 CYS QB 6.000 3.000 6.880 4.426 4.215 4.933 . 0 0 "[ . 1 . ]" 1
18 1 3 ASP HA 1 4 CYS H 3.300 . 3.300 3.523 3.504 3.542 0.242 13 0 "[ . 1 . ]" 1
19 1 3 ASP HA 1 4 CYS HA 5.000 . 5.000 4.623 4.580 4.669 . 0 0 "[ . 1 . ]" 1
20 1 3 ASP HA 1 5 ARG H 6.000 3.000 6.000 4.932 4.846 5.140 . 0 0 "[ . 1 . ]" 1
21 1 3 ASP HA 1 8 CYS QB 6.000 3.000 6.880 4.416 4.129 4.816 . 0 0 "[ . 1 . ]" 1
22 1 3 ASP QB 1 4 CYS H 5.000 . 5.880 2.291 1.787 3.168 0.013 9 0 "[ . 1 . ]" 1
23 1 3 ASP QB 1 5 ARG QG 5.000 . 6.760 4.408 2.997 5.211 . 0 0 "[ . 1 . ]" 1
24 1 4 CYS H 1 4 CYS HB3 3.300 . 3.300 3.272 3.225 3.365 0.065 2 0 "[ . 1 . ]" 1
25 1 4 CYS H 1 5 ARG H 3.600 2.100 3.600 2.309 2.136 2.443 . 0 0 "[ . 1 . ]" 1
26 1 4 CYS H 1 6 GLY H 6.000 3.000 6.000 3.930 3.700 4.028 . 0 0 "[ . 1 . ]" 1
27 1 4 CYS H 1 8 CYS H 6.000 3.000 6.000 5.576 5.413 5.655 . 0 0 "[ . 1 . ]" 1
28 1 4 CYS H 1 8 CYS QB 5.000 . 5.880 3.975 3.851 4.099 . 0 0 "[ . 1 . ]" 1
29 1 4 CYS H 1 9 PHE H 6.000 3.000 6.000 5.928 5.802 6.114 0.114 13 0 "[ . 1 . ]" 1
30 1 4 CYS H 1 10 CYS H 5.000 . 5.000 5.233 5.179 5.271 0.271 8 0 "[ . 1 . ]" 1
31 1 4 CYS H 1 10 CYS HA 6.000 3.000 6.000 5.607 5.517 5.849 . 0 0 "[ . 1 . ]" 1
32 1 4 CYS H 1 10 CYS QB 6.000 3.000 6.880 4.862 4.706 5.247 . 0 0 "[ . 1 . ]" 1
33 1 4 CYS HA 1 5 ARG H 3.300 . 3.300 2.897 2.849 2.935 . 0 0 "[ . 1 . ]" 1
34 1 4 CYS HA 1 5 ARG HA 5.000 . 5.000 4.448 4.421 4.472 . 0 0 "[ . 1 . ]" 1
35 1 4 CYS HA 1 5 ARG QG 6.000 3.000 6.880 4.486 4.105 4.791 . 0 0 "[ . 1 . ]" 1
36 1 4 CYS HA 1 6 GLY H 5.000 . 5.000 4.831 4.756 4.893 . 0 0 "[ . 1 . ]" 1
37 1 4 CYS HA 1 6 GLY QA 6.000 3.000 6.800 6.295 6.229 6.333 . 0 0 "[ . 1 . ]" 1
38 1 4 CYS HA 1 8 CYS HA 5.000 . 5.000 4.249 4.132 4.446 . 0 0 "[ . 1 . ]" 1
39 1 4 CYS HA 1 8 CYS QB 3.300 . 4.180 1.881 1.812 1.942 . 0 0 "[ . 1 . ]" 1
40 1 4 CYS HA 1 9 PHE H 6.000 3.000 6.000 3.104 2.952 3.404 0.048 18 0 "[ . 1 . ]" 1
41 1 4 CYS HA 1 9 PHE HA 6.000 3.000 6.000 3.669 3.527 3.918 . 0 0 "[ . 1 . ]" 1
42 1 4 CYS HA 1 10 CYS H 5.000 . 5.000 3.909 3.780 3.972 . 0 0 "[ . 1 . ]" 1
43 1 4 CYS HA 1 10 CYS HA 5.000 . 5.000 4.143 4.057 4.202 . 0 0 "[ . 1 . ]" 1
44 1 4 CYS QB 1 5 ARG H 5.000 . 5.880 4.084 4.074 4.103 . 0 0 "[ . 1 . ]" 1
45 1 4 CYS QB 1 10 CYS HA 5.000 . 5.880 1.804 1.752 1.895 0.048 9 0 "[ . 1 . ]" 1
46 1 5 ARG H 1 5 ARG QB 3.300 . 3.920 2.705 2.525 3.125 . 0 0 "[ . 1 . ]" 1
47 1 5 ARG H 1 5 ARG QD 5.000 . 5.880 4.564 3.027 5.062 . 0 0 "[ . 1 . ]" 1
48 1 5 ARG H 1 5 ARG QG 3.300 . 4.180 3.153 2.218 3.696 . 0 0 "[ . 1 . ]" 1
49 1 5 ARG H 1 6 GLY H 3.600 2.100 3.600 2.041 1.980 2.083 0.120 2 0 "[ . 1 . ]" 1
50 1 5 ARG H 1 7 ASP H 6.000 3.000 6.000 4.631 4.508 4.757 . 0 0 "[ . 1 . ]" 1
51 1 5 ARG H 1 8 CYS QB 5.000 . 5.880 3.345 3.224 3.587 . 0 0 "[ . 1 . ]" 1
52 1 5 ARG H 1 10 CYS H 6.000 3.000 6.000 4.815 4.688 4.912 . 0 0 "[ . 1 . ]" 1
53 1 5 ARG HA 1 5 ARG QG 3.300 . 4.180 2.407 2.069 3.298 . 0 0 "[ . 1 . ]" 1
54 1 5 ARG HA 1 5 ARG QH 5.000 . 5.880 4.513 3.820 4.843 . 0 0 "[ . 1 . ]" 1
55 1 5 ARG HA 1 6 GLY H 3.300 . 3.300 3.538 3.525 3.550 0.250 18 0 "[ . 1 . ]" 1
56 1 5 ARG HA 1 6 GLY QA 5.000 . 5.800 4.438 4.420 4.468 . 0 0 "[ . 1 . ]" 1
57 1 5 ARG HA 1 7 ASP H 6.000 3.000 6.000 6.092 6.057 6.118 0.118 1 0 "[ . 1 . ]" 1
58 1 5 ARG HA 1 8 CYS HA 6.000 3.000 6.000 6.039 6.004 6.065 0.065 1 0 "[ . 1 . ]" 1
59 1 5 ARG HA 1 9 PHE HA 6.000 3.000 6.000 3.058 3.006 3.171 . 0 0 "[ . 1 . ]" 1
60 1 5 ARG HA 1 10 CYS HA 6.000 3.000 6.000 6.047 6.011 6.100 0.100 13 0 "[ . 1 . ]" 1
61 1 5 ARG QB 1 5 ARG QD 3.300 . 4.800 2.186 2.010 2.336 . 0 0 "[ . 1 . ]" 1
62 1 5 ARG QB 1 5 ARG QH 5.000 . 6.500 2.351 1.933 2.595 . 0 0 "[ . 1 . ]" 1
63 1 5 ARG QB 1 6 GLY H 3.300 . 4.180 2.770 2.469 3.445 . 0 0 "[ . 1 . ]" 1
64 1 5 ARG QB 1 6 GLY QA 6.000 3.000 7.680 3.726 3.586 4.130 . 0 0 "[ . 1 . ]" 1
65 1 5 ARG QD 1 5 ARG QH 3.300 . 4.800 2.180 1.947 2.650 . 0 0 "[ . 1 . ]" 1
66 1 5 ARG QD 1 6 GLY H 5.000 . 5.880 4.847 3.956 5.334 . 0 0 "[ . 1 . ]" 1
67 1 5 ARG QG 1 5 ARG QH 3.300 . 4.800 2.824 1.968 3.258 . 0 0 "[ . 1 . ]" 1
68 1 5 ARG QG 1 6 GLY H 5.000 . 5.880 3.763 1.921 4.463 . 0 0 "[ . 1 . ]" 1
69 1 5 ARG QG 1 6 GLY QA 6.000 3.000 7.680 4.774 2.970 5.316 0.030 16 0 "[ . 1 . ]" 1
70 1 5 ARG O 1 8 CYS H 2.300 . 2.300 3.578 3.551 3.629 1.329 3 19 [**+****-***********] 1
71 1 5 ARG O 1 8 CYS N 3.300 2.400 3.300 4.513 4.476 4.569 1.269 3 19 [**+****-***********] 1
72 1 6 GLY H 1 7 ASP H 3.600 2.100 3.600 3.404 3.363 3.426 . 0 0 "[ . 1 . ]" 1
73 1 6 GLY H 1 8 CYS H 5.000 . 5.000 3.299 3.264 3.353 . 0 0 "[ . 1 . ]" 1
74 1 6 GLY QA 1 7 ASP H 2.700 . 3.500 2.245 2.219 2.265 . 0 0 "[ . 1 . ]" 1
75 1 6 GLY QA 1 7 ASP HA 5.000 . 5.800 4.013 4.002 4.021 . 0 0 "[ . 1 . ]" 1
76 1 6 GLY QA 1 7 ASP QB 5.000 . 6.680 4.066 4.036 4.109 . 0 0 "[ . 1 . ]" 1
77 1 6 GLY QA 1 8 CYS H 5.000 . 5.620 3.492 3.448 3.535 . 0 0 "[ . 1 . ]" 1
78 1 7 ASP H 1 7 ASP QB 3.300 . 4.180 2.707 2.683 2.744 . 0 0 "[ . 1 . ]" 1
79 1 7 ASP H 1 8 CYS H 2.700 . 2.700 2.712 2.695 2.721 0.021 16 0 "[ . 1 . ]" 1
80 1 7 ASP HA 1 8 CYS H 3.300 . 3.300 2.940 2.910 2.988 . 0 0 "[ . 1 . ]" 1
81 1 7 ASP HA 1 8 CYS QB 5.000 . 5.880 5.176 5.128 5.238 . 0 0 "[ . 1 . ]" 1
82 1 7 ASP QB 1 8 CYS H 5.000 . 5.880 4.013 4.005 4.022 . 0 0 "[ . 1 . ]" 1
83 1 8 CYS H 1 8 CYS QB 3.300 . 4.180 3.206 3.187 3.257 . 0 0 "[ . 1 . ]" 1
84 1 8 CYS H 1 9 PHE H 5.000 . 5.000 4.399 4.385 4.419 . 0 0 "[ . 1 . ]" 1
85 1 8 CYS H 1 10 CYS H 6.000 3.000 6.000 6.200 6.070 6.247 0.247 15 0 "[ . 1 . ]" 1
86 1 8 CYS HA 1 9 PHE H 3.300 . 3.300 2.567 2.530 2.593 . 0 0 "[ . 1 . ]" 1
87 1 8 CYS QB 1 9 PHE H 3.300 . 4.180 2.641 2.487 2.714 . 0 0 "[ . 1 . ]" 1
88 1 8 CYS QB 1 9 PHE HA 6.000 3.000 6.880 4.204 4.083 4.274 . 0 0 "[ . 1 . ]" 1
89 1 9 PHE H 1 9 PHE QB 2.700 . 3.580 3.038 3.003 3.097 . 0 0 "[ . 1 . ]" 1
90 1 9 PHE H 1 9 PHE QD 3.300 . 4.280 2.281 2.223 2.371 . 0 0 "[ . 1 . ]" 1
91 1 9 PHE H 1 10 CYS H 5.000 . 5.000 4.307 4.201 4.357 . 0 0 "[ . 1 . ]" 1
92 1 9 PHE HA 1 10 CYS H 3.300 . 3.300 2.135 2.116 2.176 . 0 0 "[ . 1 . ]" 1
93 1 9 PHE HA 1 10 CYS QB 5.000 . 5.880 3.887 3.855 3.952 . 0 0 "[ . 1 . ]" 1
94 1 9 PHE HA 1 11 GLY H 5.000 . 5.000 3.678 3.484 4.481 . 0 0 "[ . 1 . ]" 1
95 1 9 PHE QB 1 10 CYS H 3.300 . 4.180 3.259 3.147 3.507 . 0 0 "[ . 1 . ]" 1
96 1 9 PHE QD 1 10 CYS H 5.000 . 5.980 4.389 4.273 4.589 . 0 0 "[ . 1 . ]" 1
97 1 9 PHE QD 1 11 GLY H 5.000 . 5.980 2.561 2.176 3.163 . 0 0 "[ . 1 . ]" 1
98 1 9 PHE QD 1 11 GLY QA 5.000 . 6.890 2.767 2.435 3.525 . 0 0 "[ . 1 . ]" 1
99 1 10 CYS H 1 10 CYS QB 3.200 . 3.820 1.953 1.923 1.973 . 0 0 "[ . 1 . ]" 1
100 1 10 CYS H 1 11 GLY H 3.600 2.100 3.600 2.779 2.536 3.645 0.045 17 0 "[ . 1 . ]" 1
101 1 10 CYS HA 1 11 GLY H 3.200 . 3.200 3.239 2.621 3.438 0.238 2 0 "[ . 1 . ]" 1
102 1 10 CYS HA 1 11 GLY QA 5.000 . 5.880 4.218 4.058 4.326 . 0 0 "[ . 1 . ]" 1
103 1 10 CYS QB 1 11 GLY H 3.200 . 4.080 3.379 2.994 3.936 . 0 0 "[ . 1 . ]" 1
104 1 10 CYS QB 1 11 GLY QA 5.000 . 6.500 4.049 3.797 4.276 . 0 0 "[ . 1 . ]" 1
stop_
save_
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