NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372414 |
1d9o   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1d9o
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 117
_Distance_constraint_stats_list.Viol_count 326
_Distance_constraint_stats_list.Viol_total 520.463
_Distance_constraint_stats_list.Viol_max 0.275
_Distance_constraint_stats_list.Viol_rms 0.0359
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0111
_Distance_constraint_stats_list.Viol_average_violations_only 0.0798
_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 2 ALA 0.101 0.085 20 0 "[ . 1 . 2]"
1 3 LYS 0.153 0.085 20 0 "[ . 1 . 2]"
1 4 LEU 0.705 0.275 18 0 "[ . 1 . 2]"
1 5 PHE 1.128 0.191 1 0 "[ . 1 . 2]"
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LYS 0.228 0.082 11 0 "[ . 1 . 2]"
1 8 ILE 1.655 0.084 14 0 "[ . 1 . 2]"
1 9 GLY 2.590 0.226 4 0 "[ . 1 . 2]"
1 10 ILE 5.022 0.226 4 0 "[ . 1 . 2]"
1 11 GLY 4.466 0.233 2 0 "[ . 1 . 2]"
1 12 LYS 2.517 0.233 2 0 "[ . 1 . 2]"
1 13 PHE 5.880 0.237 14 0 "[ . 1 . 2]"
1 14 LEU 8.029 0.237 14 0 "[ . 1 . 2]"
1 15 HIS 4.499 0.162 1 0 "[ . 1 . 2]"
1 16 SER 2.857 0.221 13 0 "[ . 1 . 2]"
1 17 ALA 2.034 0.221 13 0 "[ . 1 . 2]"
1 18 LYS 2.071 0.158 7 0 "[ . 1 . 2]"
1 19 LYS 2.071 0.158 7 0 "[ . 1 . 2]"
1 20 PHE 0.555 0.164 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 3 LYS H 1 4 LEU H 4.000 . 5.000 3.908 2.785 4.482 . 0 0 "[ . 1 . 2]" 1
2 1 4 LEU H 1 5 PHE H 2.500 . 2.700 2.254 1.813 2.739 0.039 1 0 "[ . 1 . 2]" 1
3 1 6 LYS H 1 7 LYS H 3.000 . 3.300 2.594 1.878 3.207 . 0 0 "[ . 1 . 2]" 1
4 1 7 LYS H 1 8 ILE H 4.000 . 5.000 4.094 3.238 4.488 . 0 0 "[ . 1 . 2]" 1
5 1 8 ILE H 1 9 GLY H 3.000 . 3.300 2.082 1.844 2.577 . 0 0 "[ . 1 . 2]" 1
6 1 9 GLY H 1 10 ILE H 3.000 . 3.300 2.610 1.988 3.334 0.034 13 0 "[ . 1 . 2]" 1
7 1 10 ILE H 1 11 GLY H 2.500 . 2.700 2.291 1.987 2.658 . 0 0 "[ . 1 . 2]" 1
8 1 11 GLY H 1 12 LYS H 3.000 . 3.300 2.558 2.060 3.071 . 0 0 "[ . 1 . 2]" 1
9 1 12 LYS H 1 13 PHE H 4.000 . 5.000 2.617 2.332 3.139 . 0 0 "[ . 1 . 2]" 1
10 1 13 PHE H 1 14 LEU H 4.000 . 5.000 3.008 2.517 3.722 . 0 0 "[ . 1 . 2]" 1
11 1 14 LEU H 1 15 HIS H 2.500 . 2.700 2.683 2.549 2.795 0.095 10 0 "[ . 1 . 2]" 1
12 1 15 HIS H 1 16 SER H 4.000 . 5.000 2.766 2.559 3.002 . 0 0 "[ . 1 . 2]" 1
13 1 16 SER H 1 17 ALA H 4.000 . 5.000 2.605 2.514 2.712 . 0 0 "[ . 1 . 2]" 1
14 1 17 ALA H 1 18 LYS H 3.000 . 3.300 2.644 2.407 2.956 . 0 0 "[ . 1 . 2]" 1
15 1 18 LYS H 1 19 LYS H 4.000 . 5.000 2.481 2.294 2.661 . 0 0 "[ . 1 . 2]" 1
16 1 19 LYS H 1 20 PHE H 4.000 . 5.000 2.679 2.430 2.932 . 0 0 "[ . 1 . 2]" 1
17 1 2 ALA HA 1 3 LYS H 2.500 . 2.700 2.502 2.214 2.785 0.085 20 0 "[ . 1 . 2]" 1
18 1 3 LYS HA 1 4 LEU H 2.500 . 2.700 2.409 2.211 2.753 0.053 1 0 "[ . 1 . 2]" 1
19 1 4 LEU HA 1 5 PHE H 3.000 . 3.300 3.078 2.659 3.491 0.191 1 0 "[ . 1 . 2]" 1
20 1 5 PHE HA 1 6 LYS H 4.000 . 5.000 2.719 2.210 3.581 . 0 0 "[ . 1 . 2]" 1
21 1 6 LYS HA 1 7 LYS H 4.000 . 5.000 2.918 2.519 3.578 . 0 0 "[ . 1 . 2]" 1
22 1 7 LYS HA 1 8 ILE H 2.500 . 2.700 2.385 2.199 2.782 0.082 11 0 "[ . 1 . 2]" 1
23 1 8 ILE HA 1 9 GLY H 4.000 . 5.000 3.532 3.354 3.601 . 0 0 "[ . 1 . 2]" 1
24 1 9 GLY HA3 1 10 ILE H 3.000 . 3.300 2.976 2.345 3.334 0.034 18 0 "[ . 1 . 2]" 1
25 1 9 GLY HA2 1 10 ILE H 3.000 . 3.300 3.419 3.245 3.526 0.226 4 0 "[ . 1 . 2]" 1
26 1 10 ILE HA 1 11 GLY H 3.000 . 3.300 3.367 3.328 3.441 0.141 4 0 "[ . 1 . 2]" 1
27 1 11 GLY HA3 1 12 LYS H 3.000 . 3.300 2.950 2.263 3.363 0.063 16 0 "[ . 1 . 2]" 1
28 1 11 GLY HA2 1 12 LYS H 3.000 . 3.300 3.419 3.222 3.533 0.233 2 0 "[ . 1 . 2]" 1
29 1 13 PHE HA 1 14 LEU H 3.000 . 3.300 3.505 3.412 3.537 0.237 14 0 "[ . 1 . 2]" 1
30 1 14 LEU HA 1 15 HIS H 3.000 . 3.300 3.409 3.306 3.462 0.162 1 0 "[ . 1 . 2]" 1
31 1 15 HIS HA 1 16 SER H 4.000 . 5.000 3.584 3.554 3.599 . 0 0 "[ . 1 . 2]" 1
32 1 16 SER HA 1 17 ALA H 3.000 . 3.300 3.402 3.324 3.521 0.221 13 0 "[ . 1 . 2]" 1
33 1 17 ALA HA 1 18 LYS H 4.000 . 5.000 3.586 3.555 3.601 . 0 0 "[ . 1 . 2]" 1
34 1 18 LYS HA 1 19 LYS H 3.000 . 3.300 3.404 3.329 3.458 0.158 7 0 "[ . 1 . 2]" 1
35 1 19 LYS HA 1 20 PHE H 4.000 . 5.000 3.574 3.528 3.601 . 0 0 "[ . 1 . 2]" 1
36 1 3 LYS QB 1 4 LEU H 4.000 . 6.000 3.507 2.329 4.036 . 0 0 "[ . 1 . 2]" 1
37 1 4 LEU QB 1 5 PHE H 4.000 . 6.000 3.775 1.932 4.082 . 0 0 "[ . 1 . 2]" 1
38 1 8 ILE HB 1 9 GLY H 3.000 . 3.300 2.547 1.868 3.354 0.054 11 0 "[ . 1 . 2]" 1
39 1 8 ILE MG 1 9 GLY H 4.000 . 6.500 3.683 3.022 4.205 . 0 0 "[ . 1 . 2]" 1
40 1 10 ILE HB 1 11 GLY H 3.000 . 3.300 3.280 2.876 3.372 0.072 13 0 "[ . 1 . 2]" 1
41 1 10 ILE MG 1 11 GLY H 4.000 . 6.500 4.086 3.777 4.202 . 0 0 "[ . 1 . 2]" 1
42 1 13 PHE HB3 1 14 LEU H 3.000 . 3.300 2.008 1.792 2.542 0.008 18 0 "[ . 1 . 2]" 1
43 1 13 PHE HB2 1 14 LEU H 3.000 . 3.300 3.355 3.251 3.436 0.136 10 0 "[ . 1 . 2]" 1
44 1 14 LEU QB 1 15 HIS H 3.000 . 4.300 3.156 2.782 3.873 . 0 0 "[ . 1 . 2]" 1
45 1 14 LEU HG 1 15 HIS H 4.000 . 6.000 4.271 1.962 5.035 . 0 0 "[ . 1 . 2]" 1
46 1 15 HIS HB2 1 16 SER H 3.000 . 3.300 3.320 3.180 3.426 0.126 3 0 "[ . 1 . 2]" 1
47 1 15 HIS HB3 1 16 SER H 3.000 . 3.300 2.060 1.836 2.206 . 0 0 "[ . 1 . 2]" 1
48 1 16 SER HA 1 17 ALA MB 4.000 . 6.000 4.865 4.826 4.921 . 0 0 "[ . 1 . 2]" 1
49 1 16 SER QB 1 17 ALA H 3.000 . 4.300 3.316 2.588 3.819 . 0 0 "[ . 1 . 2]" 1
50 1 17 ALA MB 1 18 LYS H 3.000 . 4.300 2.312 2.115 2.621 . 0 0 "[ . 1 . 2]" 1
51 1 18 LYS QB 1 19 LYS H 4.000 . 6.000 3.063 2.877 3.276 . 0 0 "[ . 1 . 2]" 1
52 1 19 LYS QB 1 20 PHE QD 3.000 . 6.300 4.703 4.112 5.121 . 0 0 "[ . 1 . 2]" 1
53 1 19 LYS QG 1 20 PHE QD 4.000 . 8.000 5.850 4.420 6.590 . 0 0 "[ . 1 . 2]" 1
54 1 5 PHE HA 1 7 LYS H 4.000 . 5.000 4.375 3.428 5.018 0.018 7 0 "[ . 1 . 2]" 1
55 1 16 SER HA 1 18 LYS H 4.000 . 5.000 4.655 4.249 4.954 . 0 0 "[ . 1 . 2]" 1
56 1 17 ALA MB 1 19 LYS H 4.000 . 5.000 4.035 3.898 4.154 . 0 0 "[ . 1 . 2]" 1
57 1 8 ILE H 1 11 GLY H 4.000 . 5.000 4.379 3.387 5.084 0.084 14 0 "[ . 1 . 2]" 1
58 1 8 ILE HA 1 11 GLY H 4.000 . 5.000 4.029 2.641 5.042 0.042 8 0 "[ . 1 . 2]" 1
59 1 10 ILE HA 1 13 PHE H 4.000 . 5.000 3.824 3.036 4.886 . 0 0 "[ . 1 . 2]" 1
60 1 10 ILE HA 1 13 PHE HB2 4.000 . 5.000 3.547 1.889 4.986 . 0 0 "[ . 1 . 2]" 1
61 1 10 ILE HA 1 13 PHE HB3 4.000 . 5.000 4.219 2.799 5.018 0.018 20 0 "[ . 1 . 2]" 1
62 1 12 LYS HA 1 15 HIS HB3 4.000 . 5.000 2.805 2.007 3.518 . 0 0 "[ . 1 . 2]" 1
63 1 12 LYS HA 1 15 HIS HB2 4.000 . 5.000 2.519 1.895 3.319 . 0 0 "[ . 1 . 2]" 1
64 1 13 PHE HA 1 16 SER H 4.000 . 5.000 4.057 3.333 4.862 . 0 0 "[ . 1 . 2]" 1
65 1 14 LEU HA 1 17 ALA MB 3.000 . 4.300 2.102 1.828 2.577 . 0 0 "[ . 1 . 2]" 1
66 1 16 SER HA 1 19 LYS H 4.000 . 5.000 3.401 3.063 3.731 . 0 0 "[ . 1 . 2]" 1
67 1 15 HIS HA 1 19 LYS H 4.000 . 5.000 4.671 4.169 4.993 . 0 0 "[ . 1 . 2]" 1
68 1 12 LYS HA 1 15 HIS H 4.000 . 5.000 3.512 3.074 3.982 . 0 0 "[ . 1 . 2]" 1
69 1 14 LEU HA 1 17 ALA H 4.000 . 5.000 3.498 3.137 3.799 . 0 0 "[ . 1 . 2]" 1
70 1 15 HIS HA 1 18 LYS H 4.000 . 5.000 3.896 3.495 4.373 . 0 0 "[ . 1 . 2]" 1
71 1 17 ALA HA 1 20 PHE H 4.000 . 5.000 4.132 3.638 4.803 . 0 0 "[ . 1 . 2]" 1
72 1 3 LYS H 1 3 LYS QB 3.000 . 4.300 2.750 2.429 3.289 . 0 0 "[ . 1 . 2]" 1
73 1 3 LYS H 1 3 LYS QG 4.000 . 6.000 3.221 1.864 4.331 . 0 0 "[ . 1 . 2]" 1
74 1 4 LEU H 1 4 LEU HG 3.000 . 3.300 2.610 1.813 3.575 0.275 18 0 "[ . 1 . 2]" 1
75 1 4 LEU H 1 4 LEU QB 3.000 . 4.300 2.887 2.420 3.284 . 0 0 "[ . 1 . 2]" 1
76 1 5 PHE H 1 5 PHE HB2 3.000 . 3.300 2.220 1.941 3.486 0.186 7 0 "[ . 1 . 2]" 1
77 1 5 PHE H 1 5 PHE HB3 3.000 . 3.300 3.025 2.348 3.455 0.155 6 0 "[ . 1 . 2]" 1
78 1 5 PHE H 1 5 PHE QD 3.000 . 5.300 3.572 2.403 4.221 . 0 0 "[ . 1 . 2]" 1
79 1 5 PHE HA 1 5 PHE QD 3.000 . 5.300 2.385 1.778 3.699 0.022 20 0 "[ . 1 . 2]" 1
80 1 5 PHE HB3 1 5 PHE QD 3.000 . 5.300 2.515 2.301 2.784 . 0 0 "[ . 1 . 2]" 1
81 1 7 LYS H 1 7 LYS QG 4.000 . 6.000 3.382 1.910 4.242 . 0 0 "[ . 1 . 2]" 1
82 1 8 ILE H 1 8 ILE HB 2.500 . 2.700 2.714 2.647 2.768 0.068 2 0 "[ . 1 . 2]" 1
83 1 8 ILE H 1 8 ILE MG 4.000 . 6.500 3.879 3.865 3.907 . 0 0 "[ . 1 . 2]" 1
84 1 8 ILE H 1 8 ILE MD 4.000 . 6.500 4.015 3.828 4.269 . 0 0 "[ . 1 . 2]" 1
85 1 8 ILE H 1 8 ILE HG12 3.000 . 3.300 3.340 3.311 3.370 0.070 14 0 "[ . 1 . 2]" 1
86 1 8 ILE H 1 8 ILE HG13 3.000 . 3.300 2.510 2.285 2.869 . 0 0 "[ . 1 . 2]" 1
87 1 10 ILE H 1 10 ILE HB 2.500 . 2.700 2.558 2.360 2.708 0.008 15 0 "[ . 1 . 2]" 1
88 1 10 ILE H 1 10 ILE HG12 3.000 . 3.300 2.963 1.824 3.391 0.091 17 0 "[ . 1 . 2]" 1
89 1 10 ILE H 1 10 ILE HG13 3.000 . 3.300 2.436 1.831 3.421 0.121 8 0 "[ . 1 . 2]" 1
90 1 10 ILE H 1 10 ILE MG 3.000 . 4.800 3.759 3.678 3.835 . 0 0 "[ . 1 . 2]" 1
91 1 10 ILE H 1 10 ILE MD 4.000 . 6.500 3.359 1.909 3.942 . 0 0 "[ . 1 . 2]" 1
92 1 12 LYS H 1 12 LYS QG 3.000 . 4.300 3.165 1.856 3.967 . 0 0 "[ . 1 . 2]" 1
93 1 13 PHE H 1 13 PHE HB3 2.500 . 2.700 2.647 2.382 2.815 0.115 3 0 "[ . 1 . 2]" 1
94 1 13 PHE H 1 13 PHE HB2 2.500 . 2.700 2.228 2.010 2.485 . 0 0 "[ . 1 . 2]" 1
95 1 13 PHE H 1 13 PHE QD 4.000 . 7.000 4.011 3.768 4.129 . 0 0 "[ . 1 . 2]" 1
96 1 13 PHE HB3 1 13 PHE QD 3.000 . 5.300 2.411 2.302 2.711 . 0 0 "[ . 1 . 2]" 1
97 1 13 PHE HB2 1 13 PHE QD 3.000 . 5.300 2.579 2.305 2.783 . 0 0 "[ . 1 . 2]" 1
98 1 13 PHE HA 1 13 PHE QD 2.500 . 4.700 2.369 1.846 3.033 . 0 0 "[ . 1 . 2]" 1
99 1 14 LEU H 1 14 LEU MD2 4.000 . 6.500 3.544 2.123 4.245 . 0 0 "[ . 1 . 2]" 1
100 1 14 LEU H 1 14 LEU MD1 4.000 . 6.500 3.089 1.728 3.990 0.072 9 0 "[ . 1 . 2]" 1
101 1 14 LEU H 1 14 LEU HG 3.000 . 3.300 2.566 1.860 3.454 0.154 9 0 "[ . 1 . 2]" 1
102 1 15 HIS H 1 15 HIS HD2 4.000 . 5.000 4.719 4.439 5.062 0.062 15 0 "[ . 1 . 2]" 1
103 1 15 HIS H 1 15 HIS HB2 4.000 . 5.000 2.180 2.058 2.470 . 0 0 "[ . 1 . 2]" 1
104 1 15 HIS H 1 15 HIS HB3 2.500 . 2.700 2.725 2.402 2.830 0.130 8 0 "[ . 1 . 2]" 1
105 1 15 HIS HA 1 15 HIS HD2 4.000 . 5.000 3.233 2.203 4.391 . 0 0 "[ . 1 . 2]" 1
106 1 15 HIS HB2 1 15 HIS HD2 3.000 . 3.300 2.950 2.740 3.325 0.025 2 0 "[ . 1 . 2]" 1
107 1 15 HIS HB3 1 15 HIS HD2 4.000 . 5.000 3.856 3.435 4.004 . 0 0 "[ . 1 . 2]" 1
108 1 17 ALA H 1 17 ALA MB 2.500 . 3.700 2.045 1.925 2.167 . 0 0 "[ . 1 . 2]" 1
109 1 18 LYS H 1 18 LYS QG 4.000 . 6.000 3.205 1.865 3.981 . 0 0 "[ . 1 . 2]" 1
110 1 18 LYS H 1 18 LYS QB 3.000 . 4.300 2.158 1.932 2.597 . 0 0 "[ . 1 . 2]" 1
111 1 19 LYS H 1 19 LYS QG 4.000 . 6.000 3.512 2.474 4.016 . 0 0 "[ . 1 . 2]" 1
112 1 19 LYS H 1 19 LYS QB 3.000 . 4.300 2.070 1.963 2.227 . 0 0 "[ . 1 . 2]" 1
113 1 20 PHE H 1 20 PHE HB3 2.500 . 2.700 2.619 2.104 2.864 0.164 12 0 "[ . 1 . 2]" 1
114 1 20 PHE H 1 20 PHE HB2 3.000 . 3.300 2.479 2.107 2.903 . 0 0 "[ . 1 . 2]" 1
115 1 20 PHE HB3 1 20 PHE QD 3.000 . 5.300 2.458 2.303 2.786 . 0 0 "[ . 1 . 2]" 1
116 1 20 PHE HB2 1 20 PHE QD 3.000 . 5.300 2.529 2.295 2.778 . 0 0 "[ . 1 . 2]" 1
117 1 20 PHE HA 1 20 PHE QD 4.000 . 7.000 2.434 1.862 3.065 . 0 0 "[ . 1 . 2]" 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 8
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 15.875
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0121
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0265
_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 12 LYS 0.134 0.046 19 0 "[ . 1 . 2]"
1 14 LEU 0.207 0.047 16 0 "[ . 1 . 2]"
1 15 HIS 0.271 0.051 5 0 "[ . 1 . 2]"
1 16 SER 0.316 0.052 3 0 "[ . 1 . 2]"
1 18 LYS 0.207 0.047 16 0 "[ . 1 . 2]"
1 19 LYS 0.271 0.051 5 0 "[ . 1 . 2]"
1 20 PHE 0.182 0.052 3 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 12 LYS O 1 16 SER N 3.300 2.500 3.500 3.236 2.692 3.497 . 0 0 "[ . 1 . 2]" 2
2 1 14 LEU O 1 18 LYS N 3.300 2.500 3.500 3.298 2.860 3.514 0.014 16 0 "[ . 1 . 2]" 2
3 1 15 HIS O 1 19 LYS N 3.300 2.500 3.500 3.163 2.834 3.390 . 0 0 "[ . 1 . 2]" 2
4 1 16 SER O 1 20 PHE N 3.300 2.500 3.500 3.245 2.650 3.506 0.006 10 0 "[ . 1 . 2]" 2
5 1 12 LYS O 1 16 SER H 2.300 . 2.500 2.301 1.723 2.546 0.046 19 0 "[ . 1 . 2]" 2
6 1 14 LEU O 1 18 LYS H 2.300 . 2.500 2.359 1.980 2.547 0.047 16 0 "[ . 1 . 2]" 2
7 1 15 HIS O 1 19 LYS H 2.300 . 2.500 2.421 2.109 2.551 0.051 5 0 "[ . 1 . 2]" 2
8 1 16 SER O 1 20 PHE H 2.300 . 2.500 2.357 1.804 2.552 0.052 3 0 "[ . 1 . 2]" 2
stop_
save_
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