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 |
|
|
628437 |
5xo5   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xo5
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 103
_Distance_constraint_stats_list.Viol_count 827
_Distance_constraint_stats_list.Viol_total 2368.111
_Distance_constraint_stats_list.Viol_max 0.517
_Distance_constraint_stats_list.Viol_rms 0.1041
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0575
_Distance_constraint_stats_list.Viol_average_violations_only 0.1432
_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 4 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 VAL 2.265 0.150 14 0 "[ . 1 . 2]"
1 7 PRO 2.031 0.150 14 0 "[ . 1 . 2]"
1 8 ILE 4.254 0.131 9 0 "[ . 1 . 2]"
1 9 ILE 25.516 0.447 16 0 "[ . 1 . 2]"
1 10 ALA 15.121 0.447 16 0 "[ . 1 . 2]"
1 11 CYS 1.644 0.075 15 0 "[ . 1 . 2]"
1 12 ASN 32.532 0.478 20 0 "[ . 1 . 2]"
1 13 ARG 1.476 0.095 18 0 "[ . 1 . 2]"
1 14 ARG 13.200 0.368 17 0 "[ . 1 . 2]"
1 15 THR 37.064 0.517 12 20 [***********+*****-**]
1 16 GLY 14.084 0.517 12 20 [***********+*****-**]
1 17 LYS 28.322 0.273 20 0 "[ . 1 . 2]"
1 18 CYS 11.147 0.194 13 0 "[ . 1 . 2]"
1 19 GLN 18.952 0.284 16 0 "[ . 1 . 2]"
1 20 ARG 0.157 0.012 11 0 "[ . 1 . 2]"
1 21 ALA 0.740 0.046 12 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 4 LYS H 1 4 LYS QB . . 3.400 2.771 2.354 3.215 . 0 0 "[ . 1 . 2]" 1
2 1 4 LYS H 1 4 LYS QG . . 3.600 2.738 1.946 3.600 . 0 0 "[ . 1 . 2]" 1
3 1 4 LYS H 1 5 PRO QD . . 4.100 3.274 3.035 3.379 . 0 0 "[ . 1 . 2]" 1
4 1 5 PRO HA 1 5 PRO QD . . 3.400 3.381 3.381 3.382 . 0 0 "[ . 1 . 2]" 1
5 1 5 PRO HA 1 6 VAL H . . 3.700 2.775 2.350 3.569 . 0 0 "[ . 1 . 2]" 1
6 1 5 PRO QB 1 5 PRO QD . . 3.100 2.766 2.766 2.767 . 0 0 "[ . 1 . 2]" 1
7 1 6 VAL H 1 6 VAL HA . . 3.000 2.907 2.904 2.924 . 0 0 "[ . 1 . 2]" 1
8 1 6 VAL H 1 6 VAL HB . . 3.200 2.954 2.912 3.318 0.118 15 0 "[ . 1 . 2]" 1
9 1 6 VAL H 1 6 VAL QG . . 3.400 2.898 2.116 2.998 . 0 0 "[ . 1 . 2]" 1
10 1 6 VAL H 1 7 PRO QD . . 3.800 3.902 3.891 3.950 0.150 14 0 "[ . 1 . 2]" 1
11 1 7 PRO HA 1 7 PRO QD . . 3.400 3.381 3.381 3.382 . 0 0 "[ . 1 . 2]" 1
12 1 7 PRO QB 1 7 PRO QD . . 3.300 2.766 2.766 2.766 . 0 0 "[ . 1 . 2]" 1
13 1 7 PRO QB 1 8 ILE H . . 3.000 2.487 2.038 2.967 . 0 0 "[ . 1 . 2]" 1
14 1 8 ILE H 1 8 ILE HA . . 2.900 2.907 2.812 2.945 0.045 6 0 "[ . 1 . 2]" 1
15 1 8 ILE H 1 8 ILE HB . . 3.600 3.688 3.607 3.731 0.131 9 0 "[ . 1 . 2]" 1
16 1 8 ILE H 1 8 ILE MD . . 3.200 3.267 3.253 3.298 0.098 13 0 "[ . 1 . 2]" 1
17 1 8 ILE H 1 8 ILE QG . . 3.000 1.833 1.810 1.843 . 0 0 "[ . 1 . 2]" 1
18 1 8 ILE H 1 8 ILE MG . . 3.700 2.663 2.303 2.867 . 0 0 "[ . 1 . 2]" 1
19 1 8 ILE HA 1 9 ILE H . . 2.500 2.271 2.238 2.363 . 0 0 "[ . 1 . 2]" 1
20 1 8 ILE MD 1 21 ALA H . . 4.000 4.029 4.005 4.046 0.046 12 0 "[ . 1 . 2]" 1
21 1 9 ILE H 1 9 ILE HA . . 2.900 2.942 2.941 2.943 0.043 20 0 "[ . 1 . 2]" 1
22 1 9 ILE H 1 9 ILE HB . . 3.800 3.874 3.871 3.877 0.077 13 0 "[ . 1 . 2]" 1
23 1 9 ILE H 1 9 ILE MD . . 3.700 3.809 3.785 3.819 0.119 12 0 "[ . 1 . 2]" 1
24 1 9 ILE H 1 9 ILE QG . . 3.000 2.282 2.260 2.293 . 0 0 "[ . 1 . 2]" 1
25 1 9 ILE H 1 9 ILE MG . . 3.100 2.665 2.659 2.677 . 0 0 "[ . 1 . 2]" 1
26 1 9 ILE H 1 10 ALA H . . 4.000 4.445 4.444 4.447 0.447 16 0 "[ . 1 . 2]" 1
27 1 9 ILE HA 1 10 ALA H . . 2.500 2.303 2.300 2.306 . 0 0 "[ . 1 . 2]" 1
28 1 9 ILE HA 1 19 GLN H . . 5.000 5.223 5.200 5.284 0.284 16 0 "[ . 1 . 2]" 1
29 1 9 ILE HB 1 10 ALA H . . 3.100 2.684 2.676 2.693 . 0 0 "[ . 1 . 2]" 1
30 1 9 ILE MD 1 10 ALA H . . 2.800 2.829 2.825 2.834 0.034 17 0 "[ . 1 . 2]" 1
31 1 9 ILE MD 1 11 CYS H . . 3.600 3.492 3.481 3.509 . 0 0 "[ . 1 . 2]" 1
32 1 9 ILE MD 1 18 CYS H . . 4.300 4.479 4.438 4.494 0.194 13 0 "[ . 1 . 2]" 1
33 1 9 ILE MD 1 19 GLN H . . 3.700 2.785 2.741 2.910 . 0 0 "[ . 1 . 2]" 1
34 1 9 ILE QG 1 10 ALA H . . 3.900 3.939 3.926 3.959 0.059 19 0 "[ . 1 . 2]" 1
35 1 9 ILE MG 1 10 ALA H . . 3.800 3.936 3.925 3.944 0.144 13 0 "[ . 1 . 2]" 1
36 1 10 ALA H 1 10 ALA HA . . 2.900 2.935 2.934 2.936 0.036 12 0 "[ . 1 . 2]" 1
37 1 10 ALA H 1 10 ALA MB . . 3.000 2.339 2.337 2.340 . 0 0 "[ . 1 . 2]" 1
38 1 10 ALA HA 1 11 CYS H . . 2.500 2.175 2.174 2.177 . 0 0 "[ . 1 . 2]" 1
39 1 10 ALA MB 1 11 CYS H . . 2.900 2.972 2.965 2.975 0.075 15 0 "[ . 1 . 2]" 1
40 1 11 CYS H 1 11 CYS HA . . 2.900 2.905 2.904 2.907 0.007 4 0 "[ . 1 . 2]" 1
41 1 11 CYS H 1 11 CYS QB . . 3.000 2.148 2.145 2.152 . 0 0 "[ . 1 . 2]" 1
42 1 11 CYS HA 1 19 GLN H . . 3.400 3.349 3.321 3.419 0.019 18 0 "[ . 1 . 2]" 1
43 1 12 ASN H 1 12 ASN HA . . 2.700 2.945 2.944 2.946 0.246 18 0 "[ . 1 . 2]" 1
44 1 12 ASN H 1 12 ASN QB . . 2.800 2.558 2.544 2.564 . 0 0 "[ . 1 . 2]" 1
45 1 12 ASN H 1 12 ASN QD . . 4.800 4.688 4.670 4.695 . 0 0 "[ . 1 . 2]" 1
46 1 12 ASN H 1 13 ARG HA . . 4.800 4.874 4.866 4.895 0.095 18 0 "[ . 1 . 2]" 1
47 1 12 ASN HA 1 12 ASN QD . . 3.900 4.004 3.999 4.011 0.111 18 0 "[ . 1 . 2]" 1
48 1 12 ASN HA 1 13 ARG H . . 2.500 2.203 2.201 2.208 . 0 0 "[ . 1 . 2]" 1
49 1 12 ASN HA 1 14 ARG H . . 4.000 4.363 4.359 4.368 0.368 17 0 "[ . 1 . 2]" 1
50 1 12 ASN QB 1 12 ASN QD . . 2.700 2.086 2.085 2.087 . 0 0 "[ . 1 . 2]" 1
51 1 12 ASN QB 1 13 ARG H . . 3.700 3.604 3.596 3.608 . 0 0 "[ . 1 . 2]" 1
52 1 12 ASN QB 1 14 ARG H . . 4.100 3.272 3.267 3.283 . 0 0 "[ . 1 . 2]" 1
53 1 12 ASN QB 1 15 THR H . . 5.400 5.611 5.608 5.616 0.216 20 0 "[ . 1 . 2]" 1
54 1 12 ASN QB 1 17 LYS H . . 3.500 3.669 3.648 3.679 0.179 11 0 "[ . 1 . 2]" 1
55 1 12 ASN QD 1 14 ARG QB . . 3.600 1.954 1.946 1.962 . 0 0 "[ . 1 . 2]" 1
56 1 12 ASN QD 1 15 THR MG . . 3.300 3.761 3.753 3.778 0.478 20 0 "[ . 1 . 2]" 1
57 1 13 ARG H 1 13 ARG QB . . 3.000 2.433 2.233 2.718 . 0 0 "[ . 1 . 2]" 1
58 1 13 ARG H 1 13 ARG QG . . 3.300 2.821 1.937 3.297 . 0 0 "[ . 1 . 2]" 1
59 1 13 ARG H 1 14 ARG H . . 3.500 3.457 3.455 3.461 . 0 0 "[ . 1 . 2]" 1
60 1 13 ARG HA 1 14 ARG H . . 2.900 2.623 2.622 2.624 . 0 0 "[ . 1 . 2]" 1
61 1 14 ARG H 1 14 ARG HA . . 3.000 2.919 2.917 2.920 . 0 0 "[ . 1 . 2]" 1
62 1 14 ARG H 1 14 ARG QB . . 3.200 2.795 2.793 2.798 . 0 0 "[ . 1 . 2]" 1
63 1 14 ARG H 1 14 ARG QD . . 4.200 4.014 3.978 4.052 . 0 0 "[ . 1 . 2]" 1
64 1 14 ARG H 1 14 ARG QG . . 3.400 3.038 3.028 3.055 . 0 0 "[ . 1 . 2]" 1
65 1 14 ARG H 1 15 THR H . . 4.000 4.222 4.220 4.226 0.226 20 0 "[ . 1 . 2]" 1
66 1 14 ARG H 1 15 THR MG . . 4.800 4.875 4.871 4.887 0.087 20 0 "[ . 1 . 2]" 1
67 1 14 ARG HA 1 15 THR H . . 3.400 2.873 2.868 2.875 . 0 0 "[ . 1 . 2]" 1
68 1 14 ARG QB 1 15 THR H . . 2.900 1.742 1.738 1.745 . 0 0 "[ . 1 . 2]" 1
69 1 14 ARG QG 1 15 THR H . . 3.900 3.853 3.851 3.856 . 0 0 "[ . 1 . 2]" 1
70 1 15 THR H 1 15 THR HA . . 2.800 2.746 2.745 2.748 . 0 0 "[ . 1 . 2]" 1
71 1 15 THR H 1 15 THR MG . . 2.900 2.218 2.209 2.223 . 0 0 "[ . 1 . 2]" 1
72 1 15 THR H 1 16 GLY H . . 3.800 4.315 4.312 4.317 0.517 12 20 [***********+*****-**] 1
73 1 15 THR HA 1 16 GLY H . . 3.400 2.184 2.183 2.186 . 0 0 "[ . 1 . 2]" 1
74 1 15 THR MG 1 16 GLY H . . 4.100 4.201 4.199 4.203 0.103 19 0 "[ . 1 . 2]" 1
75 1 15 THR MG 1 17 LYS H . . 4.000 4.268 4.266 4.273 0.273 20 0 "[ . 1 . 2]" 1
76 1 16 GLY H 1 16 GLY QA . . 2.500 2.203 2.203 2.203 . 0 0 "[ . 1 . 2]" 1
77 1 16 GLY H 1 17 LYS H . . 3.700 3.788 3.786 3.791 0.091 12 0 "[ . 1 . 2]" 1
78 1 16 GLY QA 1 17 LYS H . . 2.800 2.338 2.337 2.339 . 0 0 "[ . 1 . 2]" 1
79 1 17 LYS H 1 17 LYS HA . . 2.800 2.927 2.925 2.928 0.128 2 0 "[ . 1 . 2]" 1
80 1 17 LYS H 1 17 LYS QB . . 3.000 2.623 2.619 2.633 . 0 0 "[ . 1 . 2]" 1
81 1 17 LYS H 1 17 LYS QG . . 3.300 3.451 3.439 3.457 0.157 12 0 "[ . 1 . 2]" 1
82 1 17 LYS H 1 18 CYS H . . 4.000 4.169 4.166 4.171 0.171 5 0 "[ . 1 . 2]" 1
83 1 17 LYS HA 1 18 CYS H . . 2.500 2.143 2.142 2.144 . 0 0 "[ . 1 . 2]" 1
84 1 17 LYS QB 1 18 CYS H . . 3.500 3.619 3.611 3.622 0.122 12 0 "[ . 1 . 2]" 1
85 1 17 LYS QB 1 19 GLN H . . 5.900 6.069 6.041 6.081 0.181 12 0 "[ . 1 . 2]" 1
86 1 17 LYS QG 1 18 CYS H . . 3.700 3.087 3.084 3.095 . 0 0 "[ . 1 . 2]" 1
87 1 17 LYS QG 1 19 GLN H . . 4.000 4.157 4.130 4.169 0.169 12 0 "[ . 1 . 2]" 1
88 1 18 CYS H 1 18 CYS HA . . 2.900 2.912 2.911 2.914 0.014 20 0 "[ . 1 . 2]" 1
89 1 18 CYS H 1 18 CYS QB . . 3.000 2.785 2.777 2.809 . 0 0 "[ . 1 . 2]" 1
90 1 18 CYS HA 1 19 GLN H . . 2.500 2.152 2.150 2.154 . 0 0 "[ . 1 . 2]" 1
91 1 18 CYS QB 1 19 GLN H . . 3.100 3.179 3.171 3.191 0.091 19 0 "[ . 1 . 2]" 1
92 1 19 GLN H 1 19 GLN HA . . 2.700 2.847 2.836 2.875 0.175 18 0 "[ . 1 . 2]" 1
93 1 19 GLN H 1 19 GLN QB . . 2.900 3.043 2.865 3.107 0.207 11 0 "[ . 1 . 2]" 1
94 1 19 GLN H 1 19 GLN QG . . 3.300 3.075 2.965 3.369 0.069 20 0 "[ . 1 . 2]" 1
95 1 19 GLN HA 1 20 ARG H . . 2.500 2.464 2.454 2.470 . 0 0 "[ . 1 . 2]" 1
96 1 19 GLN QB 1 20 ARG H . . 3.300 2.472 2.283 2.538 . 0 0 "[ . 1 . 2]" 1
97 1 19 GLN QG 1 20 ARG H . . 4.000 2.976 2.708 3.761 . 0 0 "[ . 1 . 2]" 1
98 1 20 ARG H 1 20 ARG HA . . 2.900 2.900 2.899 2.901 0.001 16 0 "[ . 1 . 2]" 1
99 1 20 ARG H 1 20 ARG QB . . 3.000 2.471 2.457 2.503 . 0 0 "[ . 1 . 2]" 1
100 1 20 ARG H 1 20 ARG QG . . 3.400 2.434 2.273 2.531 . 0 0 "[ . 1 . 2]" 1
101 1 20 ARG HA 1 21 ALA H . . 2.500 2.506 2.471 2.512 0.012 11 0 "[ . 1 . 2]" 1
102 1 21 ALA H 1 21 ALA HA . . 2.900 2.706 2.275 2.909 0.009 12 0 "[ . 1 . 2]" 1
103 1 21 ALA H 1 21 ALA MB . . 3.100 2.537 2.025 2.889 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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