NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372300 |
1d9j   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1d9j
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 151
_Distance_constraint_stats_list.Viol_count 521
_Distance_constraint_stats_list.Viol_total 1143.310
_Distance_constraint_stats_list.Viol_max 0.275
_Distance_constraint_stats_list.Viol_rms 0.0499
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0189
_Distance_constraint_stats_list.Viol_average_violations_only 0.1097
_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 TRP 2.095 0.169 17 0 "[ . 1 . 2]"
1 3 LYS 4.404 0.232 11 0 "[ . 1 . 2]"
1 4 LEU 5.714 0.251 15 0 "[ . 1 . 2]"
1 5 PHE 9.596 0.275 5 0 "[ . 1 . 2]"
1 6 LYS 6.776 0.275 5 0 "[ . 1 . 2]"
1 7 LYS 2.687 0.229 20 0 "[ . 1 . 2]"
1 8 ILE 2.282 0.168 20 0 "[ . 1 . 2]"
1 9 GLY 0.878 0.145 4 0 "[ . 1 . 2]"
1 10 ILE 9.888 0.275 20 0 "[ . 1 . 2]"
1 11 GLY 12.576 0.275 20 0 "[ . 1 . 2]"
1 12 LYS 6.448 0.235 15 0 "[ . 1 . 2]"
1 13 PHE 7.857 0.232 8 0 "[ . 1 . 2]"
1 14 LEU 8.621 0.232 8 0 "[ . 1 . 2]"
1 15 HIS 5.167 0.217 4 0 "[ . 1 . 2]"
1 16 SER 7.362 0.217 4 0 "[ . 1 . 2]"
1 17 ALA 7.152 0.199 6 0 "[ . 1 . 2]"
1 18 LYS 5.042 0.196 1 0 "[ . 1 . 2]"
1 19 LYS 3.948 0.196 1 0 "[ . 1 . 2]"
1 20 PHE 2.239 0.166 7 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 3.000 . 3.300 2.743 2.475 3.018 . 0 0 "[ . 1 . 2]" 1
2 1 4 LEU H 1 5 PHE H 4.000 . 5.000 2.731 2.467 3.218 . 0 0 "[ . 1 . 2]" 1
3 1 5 PHE H 1 6 LYS H 3.000 . 3.300 2.530 2.297 2.931 . 0 0 "[ . 1 . 2]" 1
4 1 6 LYS H 1 7 LYS H 4.000 . 5.000 2.693 2.508 2.961 . 0 0 "[ . 1 . 2]" 1
5 1 7 LYS H 1 8 ILE H 2.500 . 2.700 2.206 1.897 2.745 0.045 5 0 "[ . 1 . 2]" 1
6 1 8 ILE H 1 9 GLY H 2.500 . 2.700 2.612 2.359 2.845 0.145 4 0 "[ . 1 . 2]" 1
7 1 10 ILE H 1 11 GLY H 2.500 . 2.700 2.140 1.841 2.761 0.061 9 0 "[ . 1 . 2]" 1
8 1 11 GLY H 1 12 LYS H 3.000 . 3.300 2.942 2.686 3.390 0.090 4 0 "[ . 1 . 2]" 1
9 1 12 LYS H 1 13 PHE H 3.000 . 3.300 2.523 2.450 2.597 . 0 0 "[ . 1 . 2]" 1
10 1 13 PHE H 1 14 LEU H 2.500 . 2.700 2.550 2.340 2.700 0.000 9 0 "[ . 1 . 2]" 1
11 1 15 HIS H 1 16 SER H 3.000 . 3.300 2.621 2.466 2.881 . 0 0 "[ . 1 . 2]" 1
12 1 16 SER H 1 17 ALA H 3.000 . 3.300 2.391 2.323 2.461 . 0 0 "[ . 1 . 2]" 1
13 1 17 ALA H 1 18 LYS H 2.500 . 2.700 2.602 2.376 2.756 0.056 16 0 "[ . 1 . 2]" 1
14 1 18 LYS H 1 19 LYS H 3.000 . 3.300 2.437 2.341 2.649 . 0 0 "[ . 1 . 2]" 1
15 1 19 LYS H 1 20 PHE H 3.000 . 3.300 2.415 2.280 2.626 . 0 0 "[ . 1 . 2]" 1
16 1 2 TRP HA 1 3 LYS H 2.500 . 2.700 2.739 2.489 2.869 0.169 17 0 "[ . 1 . 2]" 1
17 1 3 LYS HA 1 4 LEU H 3.000 . 3.300 3.415 3.324 3.532 0.232 11 0 "[ . 1 . 2]" 1
18 1 4 LEU HA 1 5 PHE H 3.000 . 3.300 3.458 3.384 3.551 0.251 15 0 "[ . 1 . 2]" 1
19 1 5 PHE HA 1 6 LYS H 3.000 . 3.300 3.453 3.410 3.525 0.225 12 0 "[ . 1 . 2]" 1
20 1 6 LYS HA 1 7 LYS H 3.000 . 3.300 3.395 3.319 3.529 0.229 20 0 "[ . 1 . 2]" 1
21 1 7 LYS HA 1 8 ILE H 3.000 . 3.300 3.227 2.727 3.468 0.168 20 0 "[ . 1 . 2]" 1
22 1 10 ILE HA 1 11 GLY H 3.000 . 3.300 3.489 3.398 3.514 0.214 14 0 "[ . 1 . 2]" 1
23 1 11 GLY HA3 1 12 LYS H 2.500 . 2.700 2.622 2.303 2.776 0.076 9 0 "[ . 1 . 2]" 1
24 1 11 GLY HA2 1 12 LYS H 3.000 . 3.300 3.512 3.486 3.535 0.235 15 0 "[ . 1 . 2]" 1
25 1 12 LYS HA 1 13 PHE H 3.000 . 3.300 3.380 3.331 3.467 0.167 9 0 "[ . 1 . 2]" 1
26 1 13 PHE HA 1 14 LEU H 3.000 . 3.300 3.508 3.479 3.532 0.232 8 0 "[ . 1 . 2]" 1
27 1 14 LEU HA 1 15 HIS H 3.000 . 3.300 3.410 3.343 3.479 0.179 5 0 "[ . 1 . 2]" 1
28 1 15 HIS HA 1 16 SER H 3.000 . 3.300 3.448 3.396 3.517 0.217 4 0 "[ . 1 . 2]" 1
29 1 16 SER HA 1 17 ALA H 3.000 . 3.300 3.477 3.457 3.499 0.199 6 0 "[ . 1 . 2]" 1
30 1 17 ALA HA 1 18 LYS H 3.000 . 3.300 3.420 3.329 3.471 0.171 2 0 "[ . 1 . 2]" 1
31 1 18 LYS HA 1 19 LYS H 3.000 . 3.300 3.423 3.391 3.496 0.196 1 0 "[ . 1 . 2]" 1
32 1 19 LYS HA 1 20 PHE H 3.000 . 3.300 3.366 3.123 3.440 0.140 10 0 "[ . 1 . 2]" 1
33 1 2 TRP QB 1 3 LYS H 3.000 . 4.300 2.902 1.870 4.003 . 0 0 "[ . 1 . 2]" 1
34 1 2 TRP HD1 1 3 LYS H 4.000 . 5.000 4.063 1.986 5.101 0.101 20 0 "[ . 1 . 2]" 1
35 1 2 TRP HE3 1 3 LYS H 4.000 . 5.000 4.156 2.022 5.076 0.076 20 0 "[ . 1 . 2]" 1
36 1 3 LYS QB 1 4 LEU H 3.000 . 4.300 3.188 2.160 3.824 . 0 0 "[ . 1 . 2]" 1
37 1 4 LEU QB 1 5 PHE H 3.000 . 4.300 3.125 2.132 3.707 . 0 0 "[ . 1 . 2]" 1
38 1 4 LEU HG 1 5 PHE H 3.000 . 3.300 2.915 1.957 3.366 0.066 4 0 "[ . 1 . 2]" 1
39 1 4 LEU MD2 1 5 PHE H 4.000 . 6.500 3.610 1.858 4.523 . 0 0 "[ . 1 . 2]" 1
40 1 4 LEU MD1 1 5 PHE H 4.000 . 6.500 3.917 2.892 4.518 . 0 0 "[ . 1 . 2]" 1
41 1 4 LEU HA 1 5 PHE QD 4.000 . 7.000 5.390 4.511 6.241 . 0 0 "[ . 1 . 2]" 1
42 1 4 LEU MD1 1 5 PHE QD 3.000 . 6.800 3.797 1.857 5.154 . 0 0 "[ . 1 . 2]" 1
43 1 4 LEU HG 1 5 PHE QD 3.000 . 5.300 3.249 1.962 4.952 . 0 0 "[ . 1 . 2]" 1
44 1 4 LEU QB 1 5 PHE QD 3.000 . 6.300 4.080 3.370 5.092 . 0 0 "[ . 1 . 2]" 1
45 1 5 PHE HB3 1 6 LYS H 3.000 . 3.300 3.356 3.168 3.544 0.244 5 0 "[ . 1 . 2]" 1
46 1 5 PHE HB2 1 6 LYS H 3.000 . 3.300 3.192 2.792 3.575 0.275 5 0 "[ . 1 . 2]" 1
47 1 5 PHE QD 1 6 LYS H 4.000 . 7.000 4.530 2.747 4.745 . 0 0 "[ . 1 . 2]" 1
48 1 7 LYS QB 1 8 ILE H 3.000 . 4.300 3.413 2.779 3.951 . 0 0 "[ . 1 . 2]" 1
49 1 8 ILE HB 1 9 GLY H 3.000 . 3.300 2.925 1.950 3.409 0.109 8 0 "[ . 1 . 2]" 1
50 1 9 GLY H 1 10 ILE MG 3.000 . 4.800 3.677 3.137 3.911 . 0 0 "[ . 1 . 2]" 1
51 1 10 ILE HB 1 11 GLY H 3.000 . 3.300 3.436 3.304 3.575 0.275 20 0 "[ . 1 . 2]" 1
52 1 10 ILE MG 1 11 GLY H 3.000 . 4.800 3.054 1.719 4.203 0.081 10 0 "[ . 1 . 2]" 1
53 1 12 LYS QB 1 13 PHE H 3.000 . 4.300 3.287 2.918 3.763 . 0 0 "[ . 1 . 2]" 1
54 1 12 LYS QG 1 13 PHE H 4.000 . 6.000 3.615 2.136 4.750 . 0 0 "[ . 1 . 2]" 1
55 1 13 PHE QD 1 14 LEU MD1 2.500 . 6.200 3.758 3.045 4.567 . 0 0 "[ . 1 . 2]" 1
56 1 13 PHE QD 1 14 LEU H 4.000 . 7.000 3.912 2.903 4.607 . 0 0 "[ . 1 . 2]" 1
57 1 13 PHE HB3 1 14 LEU H 3.000 . 3.300 2.357 1.944 3.197 . 0 0 "[ . 1 . 2]" 1
58 1 13 PHE HB2 1 14 LEU H 3.000 . 3.300 3.346 2.992 3.521 0.221 4 0 "[ . 1 . 2]" 1
59 1 15 HIS QB 1 16 SER H 3.000 . 4.300 2.847 2.499 3.073 . 0 0 "[ . 1 . 2]" 1
60 1 16 SER HB3 1 17 ALA H 2.500 . 2.700 2.728 2.544 2.791 0.091 1 0 "[ . 1 . 2]" 1
61 1 17 ALA MB 1 18 LYS H 2.500 . 4.200 2.960 2.747 3.247 . 0 0 "[ . 1 . 2]" 1
62 1 18 LYS QB 1 19 LYS H 3.000 . 4.300 3.026 2.683 3.582 . 0 0 "[ . 1 . 2]" 1
63 1 19 LYS QB 1 20 PHE H 3.000 . 4.300 3.153 2.851 3.644 . 0 0 "[ . 1 . 2]" 1
64 1 19 LYS QG 1 20 PHE H 3.000 . 4.300 3.830 3.614 4.002 . 0 0 "[ . 1 . 2]" 1
65 1 19 LYS HA 1 20 PHE QD 3.000 . 5.300 4.677 3.627 5.106 . 0 0 "[ . 1 . 2]" 1
66 1 19 LYS QB 1 20 PHE QD 3.000 . 6.300 3.535 2.661 4.789 . 0 0 "[ . 1 . 2]" 1
67 1 19 LYS QG 1 20 PHE QD 3.000 . 6.300 3.913 2.657 5.312 . 0 0 "[ . 1 . 2]" 1
68 1 6 LYS H 1 8 ILE H 4.000 . 5.000 4.220 4.010 4.888 . 0 0 "[ . 1 . 2]" 1
69 1 10 ILE MG 1 12 LYS H 4.000 . 6.500 4.939 4.046 5.475 . 0 0 "[ . 1 . 2]" 1
70 1 16 SER HA 1 18 LYS H 4.000 . 5.000 3.631 3.430 3.909 . 0 0 "[ . 1 . 2]" 1
71 1 5 PHE QD 1 8 ILE HG12 3.000 . 5.300 4.167 3.427 4.792 . 0 0 "[ . 1 . 2]" 1
72 1 4 LEU HA 1 7 LYS H 4.000 . 5.000 4.014 3.331 4.560 . 0 0 "[ . 1 . 2]" 1
73 1 5 PHE HA 1 8 ILE H 3.000 . 3.300 3.221 2.822 3.417 0.117 4 0 "[ . 1 . 2]" 1
74 1 10 ILE HA 1 13 PHE H 3.000 . 3.300 3.193 2.952 3.454 0.154 20 0 "[ . 1 . 2]" 1
75 1 10 ILE MG 1 13 PHE QD 3.000 . 6.700 4.134 2.331 5.160 . 0 0 "[ . 1 . 2]" 1
76 1 10 ILE HB 1 13 PHE QD 3.000 . 5.300 4.680 3.897 5.281 . 0 0 "[ . 1 . 2]" 1
77 1 11 GLY HA3 1 14 LEU H 4.000 . 5.000 5.005 4.594 5.151 0.151 4 0 "[ . 1 . 2]" 1
78 1 14 LEU QB 1 17 ALA H 4.000 . 5.000 4.433 4.303 4.571 . 0 0 "[ . 1 . 2]" 1
79 1 14 LEU MD1 1 17 ALA H 3.000 . 4.800 3.789 3.472 3.927 . 0 0 "[ . 1 . 2]" 1
80 1 16 SER HA 1 19 LYS H 4.000 . 5.000 3.606 3.285 4.022 . 0 0 "[ . 1 . 2]" 1
81 1 17 ALA MB 1 20 PHE QD 3.000 . 6.800 3.912 3.578 4.351 . 0 0 "[ . 1 . 2]" 1
82 1 4 LEU HA 1 7 LYS QB 4.000 . 6.000 3.847 2.593 5.167 . 0 0 "[ . 1 . 2]" 1
83 1 5 PHE HA 1 8 ILE HB 4.000 . 6.000 2.977 1.848 4.254 . 0 0 "[ . 1 . 2]" 1
84 1 10 ILE HA 1 13 PHE HB3 3.000 . 3.300 2.666 1.837 3.337 0.037 3 0 "[ . 1 . 2]" 1
85 1 10 ILE HA 1 13 PHE HB2 3.000 . 3.300 2.025 1.777 2.612 0.023 15 0 "[ . 1 . 2]" 1
86 1 11 GLY HA3 1 14 LEU QB 4.000 . 6.000 5.057 4.546 5.411 . 0 0 "[ . 1 . 2]" 1
87 1 11 GLY HA2 1 14 LEU QB 4.000 . 6.000 3.678 3.089 4.265 . 0 0 "[ . 1 . 2]" 1
88 1 12 LYS HA 1 15 HIS QB 3.000 . 4.300 2.639 2.019 3.692 . 0 0 "[ . 1 . 2]" 1
89 1 13 PHE HA 1 16 SER HB3 4.000 . 5.000 4.651 3.873 5.018 0.018 2 0 "[ . 1 . 2]" 1
90 1 13 PHE HA 1 16 SER HB2 4.000 . 5.000 4.525 3.842 5.043 0.043 13 0 "[ . 1 . 2]" 1
91 1 14 LEU HA 1 17 ALA MB 3.000 . 4.300 2.567 1.839 3.275 . 0 0 "[ . 1 . 2]" 1
92 1 15 HIS HA 1 18 LYS QB 4.000 . 6.000 3.160 2.113 3.947 . 0 0 "[ . 1 . 2]" 1
93 1 16 SER HA 1 19 LYS QB 3.000 . 4.300 3.539 2.825 3.904 . 0 0 "[ . 1 . 2]" 1
94 1 17 ALA HA 1 20 PHE HB3 4.000 . 5.000 4.661 3.312 5.063 0.063 2 0 "[ . 1 . 2]" 1
95 1 17 ALA HA 1 20 PHE HB2 4.000 . 5.000 3.512 2.847 5.063 0.063 11 0 "[ . 1 . 2]" 1
96 1 12 LYS HA 1 15 HIS H 4.000 . 5.000 3.392 3.021 3.733 . 0 0 "[ . 1 . 2]" 1
97 1 13 PHE HA 1 16 SER H 4.000 . 5.000 4.166 3.747 4.512 . 0 0 "[ . 1 . 2]" 1
98 1 15 HIS HA 1 18 LYS H 4.000 . 5.000 3.738 3.244 4.142 . 0 0 "[ . 1 . 2]" 1
99 1 12 LYS QB 1 15 HIS HD2 3.000 . 4.300 3.527 3.128 3.931 . 0 0 "[ . 1 . 2]" 1
100 1 2 TRP QB 1 2 TRP HD1 3.000 . 4.300 2.667 2.473 3.108 . 0 0 "[ . 1 . 2]" 1
101 1 2 TRP QB 1 2 TRP HE3 2.500 . 3.700 2.784 2.458 3.296 . 0 0 "[ . 1 . 2]" 1
102 1 3 LYS H 1 3 LYS QB 2.500 . 3.700 2.159 1.940 2.556 . 0 0 "[ . 1 . 2]" 1
103 1 3 LYS H 1 3 LYS QG 3.000 . 4.300 2.881 1.924 3.946 . 0 0 "[ . 1 . 2]" 1
104 1 4 LEU H 1 4 LEU QB 3.000 . 4.300 2.158 1.886 2.630 . 0 0 "[ . 1 . 2]" 1
105 1 4 LEU H 1 4 LEU HG 4.000 . 5.000 3.608 1.839 4.458 . 0 0 "[ . 1 . 2]" 1
106 1 4 LEU H 1 4 LEU MD2 4.000 . 6.500 3.271 1.820 4.203 . 0 0 "[ . 1 . 2]" 1
107 1 4 LEU H 1 4 LEU MD1 4.000 . 6.500 3.983 3.492 4.315 . 0 0 "[ . 1 . 2]" 1
108 1 5 PHE H 1 5 PHE HB3 3.000 . 3.300 3.232 2.153 3.408 0.108 12 0 "[ . 1 . 2]" 1
109 1 5 PHE H 1 5 PHE HB2 3.000 . 3.300 2.052 1.915 3.455 0.155 5 0 "[ . 1 . 2]" 1
110 1 5 PHE HA 1 5 PHE QD 3.000 . 5.300 2.539 1.723 3.669 0.077 7 0 "[ . 1 . 2]" 1
111 1 5 PHE HB3 1 5 PHE QD 3.000 . 5.300 2.431 2.298 2.734 . 0 0 "[ . 1 . 2]" 1
112 1 5 PHE HB2 1 5 PHE QD 3.000 . 5.300 2.541 2.301 2.781 . 0 0 "[ . 1 . 2]" 1
113 1 6 LYS H 1 6 LYS QB 3.000 . 4.300 2.085 1.942 2.390 . 0 0 "[ . 1 . 2]" 1
114 1 6 LYS H 1 6 LYS QG 4.000 . 6.000 3.185 2.243 3.971 . 0 0 "[ . 1 . 2]" 1
115 1 7 LYS H 1 7 LYS QB 3.000 . 4.300 2.401 1.957 2.799 . 0 0 "[ . 1 . 2]" 1
116 1 7 LYS H 1 7 LYS QG 4.000 . 6.000 3.539 2.210 4.219 . 0 0 "[ . 1 . 2]" 1
117 1 8 ILE H 1 8 ILE HB 3.000 . 3.300 2.201 1.922 2.508 . 0 0 "[ . 1 . 2]" 1
118 1 8 ILE H 1 8 ILE HG12 4.000 . 5.000 3.000 1.856 4.548 . 0 0 "[ . 1 . 2]" 1
119 1 8 ILE H 1 8 ILE HG13 4.000 . 5.000 3.566 2.019 4.463 . 0 0 "[ . 1 . 2]" 1
120 1 8 ILE H 1 8 ILE MG 3.000 . 4.800 3.546 2.630 3.740 . 0 0 "[ . 1 . 2]" 1
121 1 10 ILE H 1 10 ILE HB 3.000 . 3.300 3.205 2.138 3.551 0.251 13 0 "[ . 1 . 2]" 1
122 1 10 ILE H 1 10 ILE HG12 4.000 . 5.000 3.357 1.782 5.049 0.049 10 0 "[ . 1 . 2]" 1
123 1 10 ILE H 1 10 ILE HG13 4.000 . 5.000 3.315 1.815 4.636 . 0 0 "[ . 1 . 2]" 1
124 1 10 ILE H 1 10 ILE MG 3.000 . 4.800 2.699 1.829 3.452 . 0 0 "[ . 1 . 2]" 1
125 1 12 LYS H 1 12 LYS QB 3.000 . 4.300 2.190 1.990 2.484 . 0 0 "[ . 1 . 2]" 1
126 1 12 LYS H 1 12 LYS QG 4.000 . 6.000 3.045 1.834 4.014 . 0 0 "[ . 1 . 2]" 1
127 1 12 LYS H 1 12 LYS QD 4.000 . 6.000 3.921 2.444 4.647 . 0 0 "[ . 1 . 2]" 1
128 1 13 PHE H 1 13 PHE HB3 3.000 . 3.300 2.746 2.388 3.296 . 0 0 "[ . 1 . 2]" 1
129 1 13 PHE H 1 13 PHE HB2 3.000 . 3.300 2.153 1.938 2.516 . 0 0 "[ . 1 . 2]" 1
130 1 13 PHE H 1 13 PHE QD 3.000 . 5.300 3.902 2.928 4.132 . 0 0 "[ . 1 . 2]" 1
131 1 13 PHE HA 1 13 PHE QD 3.000 . 5.300 2.486 1.845 3.000 . 0 0 "[ . 1 . 2]" 1
132 1 13 PHE HB3 1 13 PHE QD 3.000 . 5.300 2.462 2.288 2.752 . 0 0 "[ . 1 . 2]" 1
133 1 13 PHE HB2 1 13 PHE QD 3.000 . 5.300 2.507 2.300 2.766 . 0 0 "[ . 1 . 2]" 1
134 1 14 LEU H 1 14 LEU QB 3.000 . 4.300 2.033 1.938 2.140 . 0 0 "[ . 1 . 2]" 1
135 1 14 LEU H 1 14 LEU HG 4.000 . 5.000 4.368 3.899 4.554 . 0 0 "[ . 1 . 2]" 1
136 1 14 LEU H 1 14 LEU MD1 4.000 . 6.500 3.344 2.848 3.756 . 0 0 "[ . 1 . 2]" 1
137 1 14 LEU H 1 14 LEU MD2 4.000 . 6.500 3.498 1.851 4.188 . 0 0 "[ . 1 . 2]" 1
138 1 15 HIS H 1 15 HIS QB 2.500 . 3.700 2.053 1.937 2.291 . 0 0 "[ . 1 . 2]" 1
139 1 15 HIS QB 1 15 HIS HD2 3.000 . 4.300 2.732 2.661 2.900 . 0 0 "[ . 1 . 2]" 1
140 1 16 SER H 1 16 SER HB3 3.000 . 3.300 2.409 2.192 2.721 . 0 0 "[ . 1 . 2]" 1
141 1 16 SER H 1 16 SER HB2 3.000 . 3.300 2.507 2.208 2.727 . 0 0 "[ . 1 . 2]" 1
142 1 17 ALA H 1 17 ALA MB 2.500 . 4.200 2.056 1.931 2.158 . 0 0 "[ . 1 . 2]" 1
143 1 18 LYS H 1 18 LYS QB 2.500 . 3.700 2.074 1.954 2.261 . 0 0 "[ . 1 . 2]" 1
144 1 18 LYS H 1 18 LYS QG 3.000 . 4.300 3.563 2.399 3.937 . 0 0 "[ . 1 . 2]" 1
145 1 19 LYS H 1 19 LYS QB 2.500 . 3.700 2.284 2.028 2.717 . 0 0 "[ . 1 . 2]" 1
146 1 19 LYS H 1 19 LYS QG 3.000 . 4.300 3.005 1.831 3.921 . 0 0 "[ . 1 . 2]" 1
147 1 20 PHE H 1 20 PHE HB3 4.000 . 5.000 3.512 2.127 3.769 . 0 0 "[ . 1 . 2]" 1
148 1 20 PHE H 1 20 PHE HB2 3.000 . 3.300 2.715 2.499 3.466 0.166 7 0 "[ . 1 . 2]" 1
149 1 20 PHE HA 1 20 PHE QD 3.000 . 5.300 2.534 1.962 3.676 . 0 0 "[ . 1 . 2]" 1
150 1 20 PHE HB3 1 20 PHE QD 2.500 . 4.700 2.609 2.353 2.782 . 0 0 "[ . 1 . 2]" 1
151 1 20 PHE HB2 1 20 PHE QD 2.500 . 4.700 2.383 2.296 2.792 . 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 12
_Distance_constraint_stats_list.Viol_count 48
_Distance_constraint_stats_list.Viol_total 23.249
_Distance_constraint_stats_list.Viol_max 0.090
_Distance_constraint_stats_list.Viol_rms 0.0130
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0048
_Distance_constraint_stats_list.Viol_average_violations_only 0.0242
_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 2 TRP 0.177 0.044 19 0 "[ . 1 . 2]"
1 3 LYS 0.103 0.046 6 0 "[ . 1 . 2]"
1 5 PHE 0.262 0.044 19 0 "[ . 1 . 2]"
1 6 LYS 0.103 0.046 6 0 "[ . 1 . 2]"
1 8 ILE 0.085 0.034 4 0 "[ . 1 . 2]"
1 13 PHE 0.100 0.039 10 0 "[ . 1 . 2]"
1 15 HIS 0.542 0.090 10 0 "[ . 1 . 2]"
1 16 SER 0.100 0.039 10 0 "[ . 1 . 2]"
1 17 ALA 0.155 0.063 18 0 "[ . 1 . 2]"
1 18 LYS 0.542 0.090 10 0 "[ . 1 . 2]"
1 20 PHE 0.155 0.063 18 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 2 TRP O 1 5 PHE N 3.300 2.500 3.500 3.264 2.910 3.518 0.018 8 0 "[ . 1 . 2]" 2
2 1 3 LYS O 1 6 LYS N 3.300 2.500 3.500 2.879 2.454 3.436 0.046 6 0 "[ . 1 . 2]" 2
3 1 5 PHE O 1 8 ILE N 3.300 2.500 3.500 3.100 2.474 3.490 0.026 20 0 "[ . 1 . 2]" 2
4 1 13 PHE O 1 16 SER N 3.300 2.500 3.500 3.271 2.662 3.482 . 0 0 "[ . 1 . 2]" 2
5 1 15 HIS O 1 18 LYS N 3.300 2.500 3.500 3.400 3.275 3.502 0.002 1 0 "[ . 1 . 2]" 2
6 1 17 ALA O 1 20 PHE N 3.300 2.500 3.500 3.250 2.911 3.453 . 0 0 "[ . 1 . 2]" 2
7 1 2 TRP O 1 5 PHE H 2.300 . 2.500 2.346 1.951 2.544 0.044 19 0 "[ . 1 . 2]" 2
8 1 3 LYS O 1 6 LYS H 2.300 . 2.500 2.036 1.491 2.536 0.036 2 0 "[ . 1 . 2]" 2
9 1 5 PHE O 1 8 ILE H 2.300 . 2.500 2.193 1.745 2.534 0.034 4 0 "[ . 1 . 2]" 2
10 1 13 PHE O 1 16 SER H 2.300 . 2.500 2.352 1.718 2.539 0.039 10 0 "[ . 1 . 2]" 2
11 1 15 HIS O 1 18 LYS H 2.300 . 2.500 2.526 2.494 2.590 0.090 10 0 "[ . 1 . 2]" 2
12 1 17 ALA O 1 20 PHE H 2.300 . 2.500 2.361 2.027 2.563 0.063 18 0 "[ . 1 . 2]" 2
stop_
save_
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