NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394685 |
1rg4   |
6040 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rg4
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 126
_Distance_constraint_stats_list.Viol_count 119
_Distance_constraint_stats_list.Viol_total 80.369
_Distance_constraint_stats_list.Viol_max 0.331
_Distance_constraint_stats_list.Viol_rms 0.0268
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0064
_Distance_constraint_stats_list.Viol_average_violations_only 0.0675
_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 GLY 0.000 0.000 . 0 "[ . 1]"
1 2 ARG 0.004 0.004 10 0 "[ . 1]"
1 3 MET 2.289 0.331 10 0 "[ . 1]"
1 4 LEU 3.102 0.331 10 0 "[ . 1]"
1 5 PRO 1.088 0.094 8 0 "[ . 1]"
1 6 GLN 0.417 0.201 10 0 "[ . 1]"
1 7 LEU 1.409 0.106 3 0 "[ . 1]"
1 8 VAL 0.856 0.106 3 0 "[ . 1]"
1 9 CYS 0.896 0.105 9 0 "[ . 1]"
1 10 ARG 1.761 0.191 4 0 "[ . 1]"
1 11 LEU 0.099 0.020 6 0 "[ . 1]"
1 12 VAL 1.443 0.105 9 0 "[ . 1]"
1 13 LEU 0.014 0.013 6 0 "[ . 1]"
1 14 ARG 0.548 0.083 10 0 "[ . 1]"
1 15 CYS 1.937 0.191 4 0 "[ . 1]"
1 16 SER 0.211 0.047 9 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 GLY QA 1 2 ARG H 5.000 . 6.000 2.365 2.132 2.719 . 0 0 "[ . 1]" 1
2 1 2 ARG H 1 3 MET H 5.000 . 5.000 3.747 1.989 4.638 . 0 0 "[ . 1]" 1
3 1 2 ARG QG 1 3 MET H 5.000 . 6.000 3.118 2.346 4.302 . 0 0 "[ . 1]" 1
4 1 2 ARG HA 1 3 MET H 5.000 . 5.000 2.435 2.141 3.531 . 0 0 "[ . 1]" 1
5 1 2 ARG QB 1 3 MET H 5.000 . 6.000 3.444 2.188 4.035 . 0 0 "[ . 1]" 1
6 1 2 ARG HA 1 3 MET QB 5.000 . 6.000 4.187 3.923 4.935 . 0 0 "[ . 1]" 1
7 1 2 ARG HA 1 3 MET QG 5.000 . 6.000 5.254 4.524 5.924 . 0 0 "[ . 1]" 1
8 1 2 ARG QD 1 3 MET H 5.000 . 6.000 4.244 2.556 5.878 . 0 0 "[ . 1]" 1
9 1 3 MET HA 1 4 LEU H 5.000 . 5.000 2.390 2.256 2.543 . 0 0 "[ . 1]" 1
10 1 3 MET H 1 4 LEU H 5.000 . 5.000 4.518 4.396 4.587 . 0 0 "[ . 1]" 1
11 1 3 MET QG 1 4 LEU MD1 5.000 . 7.000 4.839 3.206 5.956 . 0 0 "[ . 1]" 1
12 1 3 MET QG 1 4 LEU HA 5.000 . 6.000 5.109 4.480 5.741 . 0 0 "[ . 1]" 1
13 1 3 MET QG 1 4 LEU H 5.000 . 6.000 2.972 2.084 4.124 . 0 0 "[ . 1]" 1
14 1 3 MET QB 1 4 LEU H 5.000 . 6.000 2.558 2.081 3.071 . 0 0 "[ . 1]" 1
15 1 3 MET HA 1 4 LEU HB2 5.000 . 5.000 4.692 3.639 5.331 0.331 10 0 "[ . 1]" 1
16 1 3 MET HA 1 4 LEU HB3 5.000 . 5.000 5.076 4.610 5.192 0.192 6 0 "[ . 1]" 1
17 1 3 MET QB 1 4 LEU MD1 5.000 . 7.000 4.799 4.095 5.534 . 0 0 "[ . 1]" 1
18 1 3 MET H 1 4 LEU MD1 5.000 . 6.000 5.154 4.670 6.009 0.009 10 0 "[ . 1]" 1
19 1 3 MET HA 1 4 LEU HG 5.000 . 5.000 3.580 2.808 5.063 0.063 5 0 "[ . 1]" 1
20 1 3 MET HA 1 4 LEU MD1 5.000 . 6.000 3.612 2.526 4.297 . 0 0 "[ . 1]" 1
21 1 4 LEU HG 1 5 PRO HD2 5.000 . 5.000 4.249 3.430 4.820 . 0 0 "[ . 1]" 1
22 1 4 LEU H 1 5 PRO HD3 5.000 . 5.000 4.428 2.052 4.735 . 0 0 "[ . 1]" 1
23 1 4 LEU H 1 5 PRO HD2 5.000 . 5.000 4.722 1.889 5.077 0.077 5 0 "[ . 1]" 1
24 1 4 LEU HB3 1 5 PRO HD3 5.000 . 5.000 2.591 2.204 3.790 . 0 0 "[ . 1]" 1
25 1 4 LEU MD1 1 5 PRO QB 5.000 . 7.000 5.514 2.951 6.159 . 0 0 "[ . 1]" 1
26 1 4 LEU MD1 1 5 PRO HD2 5.000 . 6.000 3.748 3.156 4.052 . 0 0 "[ . 1]" 1
27 1 4 LEU HB2 1 5 PRO HD2 5.000 . 5.000 2.815 2.031 4.709 . 0 0 "[ . 1]" 1
28 1 4 LEU HB2 1 5 PRO HD3 5.000 . 5.000 3.152 2.637 3.923 . 0 0 "[ . 1]" 1
29 1 4 LEU HG 1 5 PRO HD3 5.000 . 5.000 3.835 1.851 4.854 . 0 0 "[ . 1]" 1
30 1 4 LEU HB3 1 5 PRO HD2 5.000 . 5.000 2.677 1.994 5.074 0.074 10 0 "[ . 1]" 1
31 1 4 LEU HA 1 5 PRO HD2 5.000 . 5.000 3.505 3.332 4.252 . 0 0 "[ . 1]" 1
32 1 4 LEU HA 1 5 PRO HD3 5.000 . 5.000 2.405 2.164 3.739 . 0 0 "[ . 1]" 1
33 1 4 LEU HB2 1 5 PRO QB 5.000 . 6.000 5.099 4.676 5.977 . 0 0 "[ . 1]" 1
34 1 4 LEU HA 1 5 PRO QG 5.000 . 6.000 4.139 3.942 5.170 . 0 0 "[ . 1]" 1
35 1 4 LEU H 1 5 PRO QG 5.000 . 6.000 5.732 3.667 6.002 0.002 1 0 "[ . 1]" 1
36 1 5 PRO QB 1 6 GLN HA 5.000 . 6.000 4.457 4.181 4.565 . 0 0 "[ . 1]" 1
37 1 5 PRO HD2 1 6 GLN H 5.000 . 5.000 2.727 2.544 3.022 . 0 0 "[ . 1]" 1
38 1 5 PRO HA 1 6 GLN H 5.000 . 5.000 3.093 2.952 3.199 . 0 0 "[ . 1]" 1
39 1 5 PRO HD3 1 6 GLN H 5.000 . 5.000 3.822 3.541 4.031 . 0 0 "[ . 1]" 1
40 1 5 PRO QB 1 6 GLN H 5.000 . 6.000 3.898 3.737 3.966 . 0 0 "[ . 1]" 1
41 1 5 PRO QG 1 6 GLN H 5.000 . 6.000 3.942 3.762 4.190 . 0 0 "[ . 1]" 1
42 1 5 PRO HA 1 6 GLN QG 5.000 . 6.000 5.651 5.351 6.007 0.007 2 0 "[ . 1]" 1
43 1 6 GLN QB 1 7 LEU H 5.000 . 6.000 3.280 2.983 3.429 . 0 0 "[ . 1]" 1
44 1 6 GLN HA 1 7 LEU H 5.000 . 5.000 3.337 3.272 3.452 . 0 0 "[ . 1]" 1
45 1 6 GLN QG 1 7 LEU H 5.000 . 6.000 4.615 4.489 4.757 . 0 0 "[ . 1]" 1
46 1 6 GLN H 1 7 LEU H 5.000 . 5.000 2.723 2.587 2.814 . 0 0 "[ . 1]" 1
47 1 7 LEU H 1 8 VAL QG 5.000 . 8.000 3.604 3.488 3.703 . 0 0 "[ . 1]" 1
48 1 7 LEU HA 1 8 VAL H 5.000 . 5.000 3.454 3.379 3.493 . 0 0 "[ . 1]" 1
49 1 7 LEU QB 1 8 VAL HA 5.000 . 6.000 4.243 4.122 4.536 . 0 0 "[ . 1]" 1
50 1 7 LEU HG 1 8 VAL HA 5.000 . 5.000 4.626 3.882 4.951 . 0 0 "[ . 1]" 1
51 1 7 LEU H 1 8 VAL HA 5.000 . 5.000 5.074 5.007 5.106 0.106 3 0 "[ . 1]" 1
52 1 7 LEU QB 1 8 VAL H 5.000 . 6.000 2.963 2.711 3.661 . 0 0 "[ . 1]" 1
53 1 7 LEU HG 1 8 VAL H 5.000 . 5.000 4.357 2.542 4.728 . 0 0 "[ . 1]" 1
54 1 7 LEU H 1 8 VAL HB 5.000 . 5.000 4.877 4.800 4.965 . 0 0 "[ . 1]" 1
55 1 8 VAL H 1 9 CYS QB 5.000 . 6.000 4.460 4.331 4.715 . 0 0 "[ . 1]" 1
56 1 8 VAL H 1 9 CYS H 5.000 . 5.000 2.611 2.537 2.723 . 0 0 "[ . 1]" 1
57 1 8 VAL HB 1 9 CYS H 5.000 . 5.000 2.401 2.141 2.687 . 0 0 "[ . 1]" 1
58 1 9 CYS HA 1 10 ARG H 5.000 . 5.000 3.478 3.416 3.560 . 0 0 "[ . 1]" 1
59 1 9 CYS H 1 10 ARG H 5.000 . 5.000 2.568 2.451 2.718 . 0 0 "[ . 1]" 1
60 1 9 CYS QB 1 10 ARG H 5.000 . 6.000 2.908 2.487 3.144 . 0 0 "[ . 1]" 1
61 1 10 ARG H 1 11 LEU H 5.000 . 5.000 2.608 2.390 2.849 . 0 0 "[ . 1]" 1
62 1 10 ARG QD 1 11 LEU QD 5.000 . 9.000 5.801 4.409 6.240 . 0 0 "[ . 1]" 1
63 1 11 LEU QB 1 12 VAL H 5.000 . 6.000 2.963 2.702 3.494 . 0 0 "[ . 1]" 1
64 1 11 LEU H 1 12 VAL H 5.000 . 5.000 2.592 2.454 2.745 . 0 0 "[ . 1]" 1
65 1 11 LEU HG 1 12 VAL H 5.000 . 5.000 3.073 2.028 3.654 . 0 0 "[ . 1]" 1
66 1 11 LEU HG 1 12 VAL HA 5.000 . 5.000 3.532 3.404 3.652 . 0 0 "[ . 1]" 1
67 1 12 VAL H 1 13 LEU H 5.000 . 5.000 2.549 2.333 2.922 . 0 0 "[ . 1]" 1
68 1 12 VAL HA 1 13 LEU H 5.000 . 5.000 3.526 3.476 3.569 . 0 0 "[ . 1]" 1
69 1 13 LEU HG 1 14 ARG H 5.000 . 5.000 4.261 3.387 4.709 . 0 0 "[ . 1]" 1
70 1 13 LEU QB 1 14 ARG H 5.000 . 6.000 2.248 2.164 2.401 . 0 0 "[ . 1]" 1
71 1 14 ARG H 1 15 CYS QB 5.000 . 6.000 4.504 4.444 4.568 . 0 0 "[ . 1]" 1
72 1 14 ARG HA 1 15 CYS H 5.000 . 5.000 3.507 3.484 3.545 . 0 0 "[ . 1]" 1
73 1 14 ARG QB 1 15 CYS H 5.000 . 6.000 3.380 2.445 3.535 . 0 0 "[ . 1]" 1
74 1 14 ARG QG 1 15 CYS H 5.000 . 6.000 2.187 1.897 4.064 . 0 0 "[ . 1]" 1
75 1 15 CYS HA 1 16 SER H 5.000 . 5.000 3.452 3.276 3.481 . 0 0 "[ . 1]" 1
76 1 15 CYS H 1 16 SER H 5.000 . 5.000 2.428 2.321 2.606 . 0 0 "[ . 1]" 1
77 1 15 CYS H 1 16 SER HA 5.000 . 5.000 5.013 4.918 5.047 0.047 9 0 "[ . 1]" 1
78 1 15 CYS H 1 16 SER QB 5.000 . 6.000 4.299 4.057 4.680 . 0 0 "[ . 1]" 1
79 1 1 GLY QA 1 3 MET H 5.000 . 6.000 5.047 3.369 5.861 . 0 0 "[ . 1]" 1
80 1 2 ARG QG 1 4 LEU H 5.000 . 6.000 5.540 5.034 6.004 0.004 10 0 "[ . 1]" 1
81 1 3 MET QG 1 8 VAL QG 5.000 . 9.000 8.007 7.191 8.647 . 0 0 "[ . 1]" 1
82 1 4 LEU MD1 1 6 GLN HA 5.000 . 6.000 5.123 4.165 6.126 0.126 10 0 "[ . 1]" 1
83 1 4 LEU HG 1 6 GLN H 5.000 . 5.000 4.700 4.065 5.026 0.026 5 0 "[ . 1]" 1
84 1 4 LEU HB3 1 6 GLN H 5.000 . 5.000 3.613 2.262 5.201 0.201 10 0 "[ . 1]" 1
85 1 5 PRO HD2 1 8 VAL QG 5.000 . 8.000 5.471 4.929 6.129 . 0 0 "[ . 1]" 1
86 1 5 PRO HD2 1 7 LEU H 5.000 . 5.000 5.067 5.014 5.094 0.094 8 0 "[ . 1]" 1
87 1 5 PRO QB 1 8 VAL H 5.000 . 6.000 3.995 3.451 4.544 . 0 0 "[ . 1]" 1
88 1 5 PRO HA 1 8 VAL QG 5.000 . 8.000 3.451 2.341 4.207 . 0 0 "[ . 1]" 1
89 1 5 PRO QB 1 8 VAL QG 5.000 . 9.000 2.730 1.923 3.469 . 0 0 "[ . 1]" 1
90 1 5 PRO QB 1 7 LEU QD 5.000 . 9.000 5.174 3.994 5.814 . 0 0 "[ . 1]" 1
91 1 5 PRO HD3 1 8 VAL QG 5.000 . 8.000 5.977 5.354 6.552 . 0 0 "[ . 1]" 1
92 1 6 GLN HA 1 9 CYS QB 5.000 . 6.000 3.187 2.703 4.018 . 0 0 "[ . 1]" 1
93 1 6 GLN HA 1 9 CYS H 5.000 . 5.000 3.324 3.110 3.920 . 0 0 "[ . 1]" 1
94 1 6 GLN HA 1 8 VAL H 5.000 . 5.000 3.679 3.344 4.008 . 0 0 "[ . 1]" 1
95 1 7 LEU H 1 9 CYS H 5.000 . 5.000 4.354 4.041 4.806 . 0 0 "[ . 1]" 1
96 1 7 LEU HA 1 10 ARG H 5.000 . 5.000 3.383 3.254 3.514 . 0 0 "[ . 1]" 1
97 1 7 LEU QB 1 9 CYS H 5.000 . 6.000 5.104 4.817 5.466 . 0 0 "[ . 1]" 1
98 1 8 VAL HA 1 11 LEU QB 5.000 . 6.000 3.124 2.747 3.986 . 0 0 "[ . 1]" 1
99 1 8 VAL HA 1 11 LEU HG 5.000 . 5.000 4.659 3.755 5.020 0.020 6 0 "[ . 1]" 1
100 1 8 VAL HA 1 12 VAL H 5.000 . 5.000 4.682 4.539 4.818 . 0 0 "[ . 1]" 1
101 1 8 VAL HA 1 11 LEU H 5.000 . 5.000 3.605 3.411 4.021 . 0 0 "[ . 1]" 1
102 1 8 VAL HA 1 10 ARG H 5.000 . 5.000 4.163 3.833 4.548 . 0 0 "[ . 1]" 1
103 1 8 VAL HB 1 10 ARG H 5.000 . 5.000 4.680 4.379 5.015 0.015 5 0 "[ . 1]" 1
104 1 8 VAL QG 1 10 ARG H 5.000 . 8.000 4.415 4.196 4.687 . 0 0 "[ . 1]" 1
105 1 9 CYS HA 1 12 VAL H 5.000 . 5.000 3.160 3.054 3.319 . 0 0 "[ . 1]" 1
106 1 9 CYS QB 1 13 LEU QD 5.000 . 9.000 3.918 3.580 4.254 . 0 0 "[ . 1]" 1
107 1 9 CYS HA 1 12 VAL HA 5.000 . 5.000 5.090 5.074 5.105 0.105 9 0 "[ . 1]" 1
108 1 9 CYS QB 1 11 LEU QD 5.000 . 9.000 6.065 5.251 6.487 . 0 0 "[ . 1]" 1
109 1 9 CYS QB 1 12 VAL H 5.000 . 6.000 4.586 4.436 4.802 . 0 0 "[ . 1]" 1
110 1 9 CYS HA 1 12 VAL HB 5.000 . 5.000 2.568 2.382 2.733 . 0 0 "[ . 1]" 1
111 1 10 ARG H 1 12 VAL H 5.000 . 5.000 3.777 3.665 3.937 . 0 0 "[ . 1]" 1
112 1 10 ARG HA 1 13 LEU HG 5.000 . 5.000 4.648 4.235 5.013 0.013 6 0 "[ . 1]" 1
113 1 10 ARG H 1 13 LEU QD 5.000 . 8.000 5.492 4.993 5.800 . 0 0 "[ . 1]" 1
114 1 10 ARG HA 1 15 CYS H 5.000 . 5.000 5.173 5.139 5.191 0.191 4 0 "[ . 1]" 1
115 1 11 LEU H 1 14 ARG QG 5.000 . 6.000 4.103 3.515 6.001 0.001 10 0 "[ . 1]" 1
116 1 11 LEU QB 1 13 LEU QD 5.000 . 9.000 6.725 6.446 6.924 . 0 0 "[ . 1]" 1
117 1 12 VAL HA 1 14 ARG H 5.000 . 5.000 4.994 4.682 5.063 0.063 8 0 "[ . 1]" 1
118 1 12 VAL HA 1 15 CYS H 5.000 . 5.000 3.755 3.591 3.947 . 0 0 "[ . 1]" 1
119 1 12 VAL HA 1 16 SER H 5.000 . 5.000 4.197 3.954 4.498 . 0 0 "[ . 1]" 1
120 1 12 VAL HA 1 14 ARG HE 5.000 . 5.000 5.029 5.017 5.083 0.083 10 0 "[ . 1]" 1
121 1 13 LEU HA 1 15 CYS H 5.000 . 5.000 4.205 4.019 4.527 . 0 0 "[ . 1]" 1
122 1 13 LEU HA 1 16 SER H 5.000 . 5.000 3.211 3.157 3.387 . 0 0 "[ . 1]" 1
123 1 14 ARG H 1 16 SER H 5.000 . 5.000 3.939 3.796 4.029 . 0 0 "[ . 1]" 1
124 1 14 ARG H 1 16 SER QB 5.000 . 6.000 4.805 4.498 5.620 . 0 0 "[ . 1]" 1
125 1 14 ARG QB 1 16 SER H 5.000 . 6.000 4.920 4.350 5.017 . 0 0 "[ . 1]" 1
126 1 14 ARG HA 1 16 SER H 5.000 . 5.000 4.117 3.749 4.264 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 1.750
_Distance_constraint_stats_list.Viol_max 0.032
_Distance_constraint_stats_list.Viol_rms 0.0042
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0175
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 LEU 0.000 0.000 . 0 "[ . 1]"
1 5 PRO 0.000 0.000 . 0 "[ . 1]"
1 6 GLN 0.000 0.000 . 0 "[ . 1]"
1 7 LEU 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.175 0.032 10 0 "[ . 1]"
1 9 CYS 0.175 0.032 10 0 "[ . 1]"
1 10 ARG 0.175 0.032 10 0 "[ . 1]"
1 11 LEU 0.000 0.000 . 0 "[ . 1]"
1 12 VAL 0.000 0.000 . 0 "[ . 1]"
1 13 LEU 0.000 0.000 . 0 "[ . 1]"
1 14 ARG 0.000 0.000 . 0 "[ . 1]"
1 16 SER 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 4 LEU MD1 1 6 GLN QE 5.000 . 12.000 3.561 2.230 6.219 . 0 0 "[ . 1]" 2
2 1 4 LEU MD1 1 5 PRO HD3 5.000 . 9.000 3.892 1.876 4.396 . 0 0 "[ . 1]" 2
3 1 4 LEU H 1 5 PRO HA 5.000 . 5.000 4.803 4.566 4.879 . 0 0 "[ . 1]" 2
4 1 4 LEU MD1 1 5 PRO QB 5.000 . 11.000 4.562 2.942 5.089 . 0 0 "[ . 1]" 2
5 1 4 LEU HB2 1 6 GLN HA 5.000 . 6.000 4.446 4.071 5.053 . 0 0 "[ . 1]" 2
6 1 4 LEU MD1 1 6 GLN HA 5.000 . 12.000 4.085 3.744 4.509 . 0 0 "[ . 1]" 2
7 1 5 PRO HA 1 6 GLN H 5.000 . 5.000 3.069 2.934 3.170 . 0 0 "[ . 1]" 2
8 1 4 LEU HB3 1 6 GLN H 5.000 . 6.000 3.319 2.258 4.132 . 0 0 "[ . 1]" 2
9 1 7 LEU QD 1 9 CYS HA 5.000 . 11.000 3.548 3.398 3.695 . 0 0 "[ . 1]" 2
10 1 7 LEU QD 1 8 VAL HA 5.000 . 14.000 2.510 1.951 3.181 . 0 0 "[ . 1]" 2
11 1 7 LEU QB 1 9 CYS HA 5.000 . 7.000 6.244 6.239 6.252 . 0 0 "[ . 1]" 2
12 1 8 VAL H 1 9 CYS HA 5.000 . 5.000 5.018 5.001 5.032 0.032 10 0 "[ . 1]" 2
13 1 8 VAL QG 1 9 CYS HA 5.000 . 17.000 2.278 1.935 2.559 . 0 0 "[ . 1]" 2
14 1 7 LEU QB 1 11 LEU QD 5.000 . 17.000 3.489 2.993 4.240 . 0 0 "[ . 1]" 2
15 1 11 LEU HA 1 12 VAL H 5.000 . 5.000 3.443 3.432 3.463 . 0 0 "[ . 1]" 2
16 1 8 VAL QG 1 11 LEU HA 5.000 . 17.000 3.445 3.115 3.556 . 0 0 "[ . 1]" 2
17 1 8 VAL QG 1 11 LEU HA 5.000 . 14.000 3.448 3.117 3.561 . 0 0 "[ . 1]" 2
18 1 5 PRO QB 1 8 VAL QG 5.000 . 12.000 2.579 1.912 3.315 . 0 0 "[ . 1]" 2
19 1 11 LEU HA 1 14 ARG HE 5.000 . 5.000 2.694 1.953 3.057 . 0 0 "[ . 1]" 2
20 1 11 LEU QD 1 14 ARG H 5.000 . 11.000 3.337 3.145 3.481 . 0 0 "[ . 1]" 2
21 1 11 LEU HA 1 14 ARG H 5.000 . 5.000 3.379 3.344 3.442 . 0 0 "[ . 1]" 2
22 1 11 LEU QD 1 14 ARG HE 5.000 . 11.000 2.899 1.984 4.081 . 0 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 15.760
_Distance_constraint_stats_list.Viol_max 0.076
_Distance_constraint_stats_list.Viol_rms 0.0202
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0113
_Distance_constraint_stats_list.Viol_average_violations_only 0.0309
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 GLN 0.013 0.006 5 0 "[ . 1]"
1 7 LEU 0.020 0.014 7 0 "[ . 1]"
1 8 VAL 0.164 0.039 3 0 "[ . 1]"
1 9 CYS 0.435 0.055 7 0 "[ . 1]"
1 10 ARG 0.311 0.055 8 0 "[ . 1]"
1 11 LEU 0.658 0.076 8 0 "[ . 1]"
1 12 VAL 0.172 0.039 3 0 "[ . 1]"
1 13 LEU 0.435 0.055 7 0 "[ . 1]"
1 14 ARG 0.298 0.055 8 0 "[ . 1]"
1 15 CYS 0.638 0.076 8 0 "[ . 1]"
1 16 SER 0.008 0.004 9 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 GLN O 1 10 ARG H 2.200 . 2.400 2.271 2.051 2.406 0.006 5 0 "[ . 1]" 3
2 1 6 GLN O 1 10 ARG N 3.300 2.500 3.500 3.064 2.822 3.347 . 0 0 "[ . 1]" 3
3 1 7 LEU O 1 11 LEU H 2.200 . 2.400 2.290 2.010 2.414 0.014 7 0 "[ . 1]" 3
4 1 7 LEU O 1 11 LEU N 3.300 2.500 5.500 3.174 2.919 3.377 . 0 0 "[ . 1]" 3
5 1 8 VAL O 1 12 VAL H 2.200 . 2.400 2.416 2.395 2.439 0.039 3 0 "[ . 1]" 3
6 1 8 VAL O 1 12 VAL N 3.300 2.500 3.500 3.261 3.208 3.334 . 0 0 "[ . 1]" 3
7 1 9 CYS O 1 13 LEU H 2.200 . 2.400 1.665 1.645 1.686 0.055 7 0 "[ . 1]" 3
8 1 9 CYS O 1 13 LEU N 3.300 2.500 5.500 2.514 2.471 2.576 0.029 6 0 "[ . 1]" 3
9 1 10 ARG O 1 14 ARG H 2.200 . 2.400 1.686 1.645 1.810 0.055 8 0 "[ . 1]" 3
10 1 10 ARG O 1 14 ARG N 3.300 2.500 3.500 2.531 2.491 2.618 0.009 8 0 "[ . 1]" 3
11 1 11 LEU O 1 15 CYS H 2.200 . 2.400 2.464 2.452 2.476 0.076 8 0 "[ . 1]" 3
12 1 11 LEU O 1 15 CYS N 3.300 2.500 5.500 3.183 3.136 3.225 . 0 0 "[ . 1]" 3
13 1 12 VAL O 1 16 SER H 2.200 . 2.400 2.179 1.827 2.404 0.004 9 0 "[ . 1]" 3
14 1 12 VAL O 1 16 SER N 3.300 2.500 5.500 2.828 2.544 3.063 . 0 0 "[ . 1]" 3
stop_
save_
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