NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450238 |
2rlh   |
11003 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rlh
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 213
_Distance_constraint_stats_list.Viol_count 269
_Distance_constraint_stats_list.Viol_total 157.367
_Distance_constraint_stats_list.Viol_max 0.259
_Distance_constraint_stats_list.Viol_rms 0.0248
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0074
_Distance_constraint_stats_list.Viol_average_violations_only 0.0585
_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 0.056 0.036 2 0 "[ . 1]"
1 2 LEU 2.463 0.202 2 0 "[ . 1]"
1 3 TYR 3.327 0.259 8 0 "[ . 1]"
1 4 LYS 4.135 0.259 8 0 "[ . 1]"
1 5 LYS 1.300 0.223 10 0 "[ . 1]"
1 6 PHE 3.827 0.185 10 0 "[ . 1]"
1 7 LYS 2.930 0.177 8 0 "[ . 1]"
1 8 LYS 2.441 0.187 7 0 "[ . 1]"
1 9 LYS 2.746 0.187 7 0 "[ . 1]"
1 10 LEU 1.436 0.127 6 0 "[ . 1]"
1 11 LEU 1.985 0.147 5 0 "[ . 1]"
1 12 LYS 1.213 0.116 4 0 "[ . 1]"
1 13 SER 1.028 0.144 5 0 "[ . 1]"
1 14 LEU 0.392 0.079 7 0 "[ . 1]"
1 15 LYS 1.155 0.116 4 0 "[ . 1]"
1 16 ARG 0.888 0.144 5 0 "[ . 1]"
1 17 LEU 0.076 0.042 6 0 "[ . 1]"
1 18 GLY 0.076 0.042 6 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 2 LEU HA 1 3 TYR H 3.400 . 3.400 3.477 3.438 3.518 0.118 10 0 "[ . 1]" 1
2 1 2 LEU QB 1 3 TYR H 3.400 . 4.400 3.205 2.695 3.381 . 0 0 "[ . 1]" 1
3 1 2 LEU QB 1 3 TYR QE 5.000 . 9.000 5.944 4.484 6.877 . 0 0 "[ . 1]" 1
4 1 2 LEU QD 1 3 TYR QD 3.400 . 9.400 3.664 2.404 4.088 . 0 0 "[ . 1]" 1
5 1 2 LEU QD 1 3 TYR H 3.400 . 6.400 2.952 2.727 3.183 . 0 0 "[ . 1]" 1
6 1 2 LEU HG 1 3 TYR QD 3.400 . 6.400 3.857 3.303 4.652 . 0 0 "[ . 1]" 1
7 1 2 LEU HG 1 3 TYR QE 5.000 . 8.000 4.898 3.233 6.423 . 0 0 "[ . 1]" 1
8 1 3 TYR HA 1 4 LYS QE 5.000 . 6.000 5.503 3.424 5.995 . 0 0 "[ . 1]" 1
9 1 3 TYR HA 1 4 LYS H 3.400 . 3.400 3.411 3.362 3.451 0.051 9 0 "[ . 1]" 1
10 1 3 TYR QB 1 4 LYS QB 5.000 . 7.000 4.562 4.012 5.002 . 0 0 "[ . 1]" 1
11 1 3 TYR QB 1 4 LYS QD 5.000 . 7.000 4.321 2.908 5.890 . 0 0 "[ . 1]" 1
12 1 3 TYR QB 1 4 LYS H 3.400 . 4.400 3.316 2.643 3.759 . 0 0 "[ . 1]" 1
13 1 3 TYR QD 1 4 LYS H 3.400 . 6.400 3.612 2.830 4.626 . 0 0 "[ . 1]" 1
14 1 2 LEU H 1 3 TYR H 2.800 . 2.800 1.924 1.870 2.079 . 0 0 "[ . 1]" 1
15 1 3 TYR QB 1 4 LYS HA 5.000 . 6.000 4.114 3.758 4.435 . 0 0 "[ . 1]" 1
16 1 3 TYR QD 1 4 LYS HA 3.400 . 6.400 4.143 2.660 5.845 . 0 0 "[ . 1]" 1
17 1 3 TYR QE 1 4 LYS HA 5.000 . 8.000 5.850 3.983 7.942 . 0 0 "[ . 1]" 1
18 1 4 LYS HA 1 5 LYS QG 5.000 . 6.000 5.343 5.274 5.420 . 0 0 "[ . 1]" 1
19 1 4 LYS HA 1 5 LYS H 3.400 . 3.400 3.462 3.413 3.500 0.100 6 0 "[ . 1]" 1
20 1 3 TYR H 1 4 LYS QB 5.000 . 6.000 4.918 4.752 5.181 . 0 0 "[ . 1]" 1
21 1 3 TYR QE 1 4 LYS QB 3.400 . 7.400 5.263 2.759 7.659 0.259 8 0 "[ . 1]" 1
22 1 4 LYS QB 1 5 LYS H 3.400 . 4.400 3.450 2.485 3.667 . 0 0 "[ . 1]" 1
23 1 3 TYR QE 1 4 LYS QD 3.400 . 7.400 5.186 3.163 7.444 0.044 2 0 "[ . 1]" 1
24 1 4 LYS QD 1 5 LYS H 3.400 . 4.400 3.778 3.131 4.387 . 0 0 "[ . 1]" 1
25 1 3 TYR QD 1 4 LYS QE 3.400 . 7.400 5.064 2.242 5.880 . 0 0 "[ . 1]" 1
26 1 3 TYR QE 1 4 LYS QE 3.400 . 7.400 5.909 4.224 7.541 0.141 2 0 "[ . 1]" 1
27 1 3 TYR H 1 4 LYS QE 3.400 . 4.400 3.872 2.310 4.402 0.002 9 0 "[ . 1]" 1
28 1 4 LYS QE 1 5 LYS H 5.000 . 6.000 3.727 3.455 4.121 . 0 0 "[ . 1]" 1
29 1 3 TYR QE 1 4 LYS QG 5.000 . 9.000 6.230 4.608 7.987 . 0 0 "[ . 1]" 1
30 1 4 LYS QG 1 5 LYS QG 3.400 . 5.400 4.208 3.726 5.116 . 0 0 "[ . 1]" 1
31 1 3 TYR H 1 4 LYS H 2.800 . 2.800 2.792 2.733 2.838 0.038 9 0 "[ . 1]" 1
32 1 4 LYS H 1 5 LYS H 2.800 . 2.800 2.474 2.242 2.826 0.026 9 0 "[ . 1]" 1
33 1 4 LYS QE 1 5 LYS HA 5.000 . 6.000 5.368 5.034 6.223 0.223 10 0 "[ . 1]" 1
34 1 5 LYS HA 1 6 PHE QB 5.000 . 6.000 5.448 5.155 5.636 . 0 0 "[ . 1]" 1
35 1 5 LYS QB 1 6 PHE QE 5.000 . 9.000 5.824 4.081 7.354 . 0 0 "[ . 1]" 1
36 1 5 LYS QD 1 6 PHE QD 3.400 . 7.400 4.249 3.548 5.120 . 0 0 "[ . 1]" 1
37 1 5 LYS QB 1 6 PHE QB 5.000 . 7.000 4.920 4.375 5.335 . 0 0 "[ . 1]" 1
38 1 5 LYS QD 1 6 PHE QE 3.400 . 7.400 4.600 2.273 6.465 . 0 0 "[ . 1]" 1
39 1 5 LYS QD 1 6 PHE H 3.400 . 4.400 3.578 3.491 3.675 . 0 0 "[ . 1]" 1
40 1 5 LYS QE 1 6 PHE QD 5.000 . 9.000 5.087 3.273 6.494 . 0 0 "[ . 1]" 1
41 1 5 LYS QE 1 6 PHE QE 5.000 . 9.000 5.415 1.804 7.849 . 0 0 "[ . 1]" 1
42 1 5 LYS QG 1 6 PHE QE 3.400 . 7.400 4.138 2.158 5.703 . 0 0 "[ . 1]" 1
43 1 5 LYS H 1 6 PHE H 2.800 . 2.800 2.399 2.337 2.483 . 0 0 "[ . 1]" 1
44 1 6 PHE HA 1 7 LYS H 3.400 . 3.400 3.430 3.378 3.492 0.092 7 0 "[ . 1]" 1
45 1 5 LYS QD 1 6 PHE HA 5.000 . 6.000 5.340 5.161 5.738 . 0 0 "[ . 1]" 1
46 1 5 LYS QE 1 6 PHE HA 5.000 . 6.000 5.782 5.085 5.981 . 0 0 "[ . 1]" 1
47 1 5 LYS H 1 6 PHE HA 5.000 . 5.000 5.029 4.993 5.073 0.073 4 0 "[ . 1]" 1
48 1 6 PHE HA 1 7 LYS QB 5.000 . 6.000 5.208 5.100 5.528 . 0 0 "[ . 1]" 1
49 1 6 PHE HA 1 7 LYS QE 5.000 . 6.000 6.029 5.884 6.144 0.144 6 0 "[ . 1]" 1
50 1 5 LYS QB 1 6 PHE HA 5.000 . 6.000 4.431 4.230 4.520 . 0 0 "[ . 1]" 1
51 1 5 LYS H 1 6 PHE QB 5.000 . 6.000 4.668 4.305 4.817 . 0 0 "[ . 1]" 1
52 1 6 PHE QD 1 7 LYS QD 5.000 . 9.000 4.973 2.174 7.541 . 0 0 "[ . 1]" 1
53 1 6 PHE QB 1 7 LYS H 3.400 . 4.400 3.366 2.785 3.752 . 0 0 "[ . 1]" 1
54 1 6 PHE QD 1 7 LYS H 3.400 . 6.400 3.297 1.766 4.395 0.034 8 0 "[ . 1]" 1
55 1 6 PHE QE 1 7 LYS H 5.000 . 8.000 4.884 3.785 6.184 . 0 0 "[ . 1]" 1
56 1 6 PHE H 1 7 LYS H 2.800 . 2.800 2.444 2.383 2.582 . 0 0 "[ . 1]" 1
57 1 6 PHE QB 1 7 LYS HA 5.000 . 6.000 4.356 3.815 4.794 . 0 0 "[ . 1]" 1
58 1 7 LYS HA 1 8 LYS H 3.400 . 3.400 3.461 3.441 3.473 0.073 5 0 "[ . 1]" 1
59 1 6 PHE QD 1 7 LYS HA 3.400 . 6.400 3.911 2.422 5.847 . 0 0 "[ . 1]" 1
60 1 6 PHE QE 1 7 LYS HA 5.000 . 8.000 5.415 3.590 7.912 . 0 0 "[ . 1]" 1
61 1 6 PHE QE 1 7 LYS QB 5.000 . 9.000 5.007 2.974 7.881 . 0 0 "[ . 1]" 1
62 1 6 PHE QE 1 7 LYS QG 5.000 . 9.000 5.438 3.395 8.652 . 0 0 "[ . 1]" 1
63 1 6 PHE QD 1 7 LYS QG 3.400 . 7.400 4.937 4.006 7.008 . 0 0 "[ . 1]" 1
64 1 7 LYS H 1 8 LYS HA 5.000 . 5.000 4.999 4.849 5.065 0.065 1 0 "[ . 1]" 1
65 1 8 LYS HA 1 9 LYS H 3.400 . 3.400 3.486 3.469 3.516 0.116 7 0 "[ . 1]" 1
66 1 7 LYS QE 1 8 LYS H 5.000 . 6.000 3.719 2.515 5.392 . 0 0 "[ . 1]" 1
67 1 7 LYS H 1 8 LYS QB 3.400 . 4.400 4.064 3.741 4.247 . 0 0 "[ . 1]" 1
68 1 8 LYS QB 1 9 LYS H 3.400 . 4.400 2.468 2.283 3.010 . 0 0 "[ . 1]" 1
69 1 7 LYS H 1 8 LYS H 2.800 . 2.800 2.364 2.182 2.452 . 0 0 "[ . 1]" 1
70 1 7 LYS QB 1 8 LYS HA 3.400 . 4.400 4.072 3.779 4.456 0.056 7 0 "[ . 1]" 1
71 1 8 LYS HA 1 9 LYS QB 5.000 . 6.000 5.426 5.274 5.532 . 0 0 "[ . 1]" 1
72 1 8 LYS QB 1 9 LYS HA 3.400 . 4.400 3.815 3.668 4.587 0.187 7 0 "[ . 1]" 1
73 1 9 LYS HA 1 10 LEU H 3.400 . 3.400 3.419 3.394 3.435 0.035 1 0 "[ . 1]" 1
74 1 9 LYS QE 1 10 LEU QD 5.000 . 9.000 5.982 4.483 7.239 . 0 0 "[ . 1]" 1
75 1 9 LYS QD 1 10 LEU H 5.000 . 6.000 4.197 3.734 4.550 . 0 0 "[ . 1]" 1
76 1 8 LYS H 1 9 LYS QD 3.400 . 4.400 4.290 3.867 4.488 0.088 8 0 "[ . 1]" 1
77 1 9 LYS H 1 10 LEU H 2.800 . 2.800 2.543 2.490 2.578 . 0 0 "[ . 1]" 1
78 1 9 LYS QB 1 10 LEU H 2.800 . 3.800 3.135 2.939 3.601 . 0 0 "[ . 1]" 1
79 1 10 LEU QD 1 11 LEU H 3.400 . 6.400 4.189 3.780 4.470 . 0 0 "[ . 1]" 1
80 1 10 LEU QB 1 11 LEU H 3.400 . 4.400 3.245 3.140 3.359 . 0 0 "[ . 1]" 1
81 1 10 LEU H 1 11 LEU H 2.800 . 2.800 2.316 2.251 2.366 . 0 0 "[ . 1]" 1
82 1 10 LEU H 1 11 LEU QB 5.000 . 6.000 4.540 4.392 4.654 . 0 0 "[ . 1]" 1
83 1 10 LEU H 1 11 LEU QD 5.000 . 8.000 3.971 3.888 4.032 . 0 0 "[ . 1]" 1
84 1 10 LEU H 1 11 LEU HG 3.400 . 3.400 3.463 3.436 3.488 0.088 8 0 "[ . 1]" 1
85 1 11 LEU HG 1 12 LYS H 5.000 . 5.000 3.896 3.788 4.030 . 0 0 "[ . 1]" 1
86 1 11 LEU QD 1 12 LYS H 3.400 . 6.400 3.879 3.816 3.956 . 0 0 "[ . 1]" 1
87 1 11 LEU H 1 12 LYS H 2.800 . 2.800 2.381 2.302 2.452 . 0 0 "[ . 1]" 1
88 1 11 LEU H 1 12 LYS QG 5.000 . 6.000 5.458 5.089 5.906 . 0 0 "[ . 1]" 1
89 1 11 LEU QD 1 12 LYS QB 5.000 . 9.000 4.763 4.692 4.839 . 0 0 "[ . 1]" 1
90 1 12 LYS QB 1 13 SER H 3.400 . 4.400 3.248 2.882 3.544 . 0 0 "[ . 1]" 1
91 1 11 LEU QB 1 12 LYS QG 3.400 . 5.400 5.325 5.077 5.453 0.053 8 0 "[ . 1]" 1
92 1 13 SER HA 1 14 LEU QB 5.000 . 6.000 5.150 5.095 5.204 . 0 0 "[ . 1]" 1
93 1 13 SER HA 1 14 LEU H 5.000 . 5.000 3.443 3.385 3.508 . 0 0 "[ . 1]" 1
94 1 12 LYS QB 1 13 SER QB 3.400 . 5.400 4.605 4.347 4.784 . 0 0 "[ . 1]" 1
95 1 12 LYS QD 1 13 SER QB 5.000 . 7.000 3.015 2.301 3.497 . 0 0 "[ . 1]" 1
96 1 13 SER QB 1 14 LEU H 3.400 . 4.400 3.368 2.954 3.634 . 0 0 "[ . 1]" 1
97 1 12 LYS QD 1 13 SER HA 3.400 . 4.400 3.832 2.256 4.434 0.034 9 0 "[ . 1]" 1
98 1 14 LEU HG 1 15 LYS H 3.400 . 3.400 3.433 3.339 3.479 0.079 7 0 "[ . 1]" 1
99 1 14 LEU QB 1 15 LYS H 3.400 . 4.400 3.168 2.956 3.322 . 0 0 "[ . 1]" 1
100 1 14 LEU QD 1 15 LYS H 2.800 . 5.800 2.440 2.168 2.853 . 0 0 "[ . 1]" 1
101 1 15 LYS QG 1 16 ARG QB 5.000 . 7.000 3.667 2.429 4.223 . 0 0 "[ . 1]" 1
102 1 15 LYS QB 1 16 ARG H 3.400 . 4.400 2.174 1.894 2.996 . 0 0 "[ . 1]" 1
103 1 16 ARG QB 1 17 LEU H 3.400 . 4.400 3.228 1.891 3.493 . 0 0 "[ . 1]" 1
104 1 16 ARG QD 1 17 LEU QB 5.000 . 7.000 3.877 3.529 5.082 . 0 0 "[ . 1]" 1
105 1 17 LEU HA 1 18 GLY QA 5.000 . 6.000 4.075 4.021 4.099 . 0 0 "[ . 1]" 1
106 1 16 ARG QB 1 17 LEU QB 5.000 . 7.000 4.630 4.205 4.798 . 0 0 "[ . 1]" 1
107 1 17 LEU H 1 18 GLY H 2.800 . 2.800 2.198 1.758 2.415 0.042 6 0 "[ . 1]" 1
108 1 17 LEU QB 1 18 GLY H 3.400 . 4.400 3.955 3.908 4.026 . 0 0 "[ . 1]" 1
109 1 17 LEU HG 1 18 GLY H 5.000 . 5.000 3.887 3.498 5.034 0.034 6 0 "[ . 1]" 1
110 1 1 ALA MB 1 3 TYR H 3.400 . 4.400 4.172 3.874 4.436 0.036 2 0 "[ . 1]" 1
111 1 2 LEU HA 1 5 LYS H 3.400 . 3.400 3.314 3.139 3.462 0.062 9 0 "[ . 1]" 1
112 1 2 LEU HA 1 5 LYS QB 5.000 . 6.000 3.708 3.133 4.485 . 0 0 "[ . 1]" 1
113 1 2 LEU HA 1 6 PHE H 5.000 . 5.000 4.774 3.998 4.920 . 0 0 "[ . 1]" 1
114 1 2 LEU QB 1 6 PHE H 3.400 . 4.400 4.459 4.407 4.507 0.107 3 0 "[ . 1]" 1
115 1 2 LEU QB 1 4 LYS H 3.400 . 4.400 4.421 4.354 4.495 0.095 9 0 "[ . 1]" 1
116 1 2 LEU QB 1 5 LYS QE 3.400 . 5.400 3.106 2.012 3.602 . 0 0 "[ . 1]" 1
117 1 2 LEU HG 1 4 LYS H 5.000 . 5.000 4.891 4.795 4.996 . 0 0 "[ . 1]" 1
118 1 2 LEU HG 1 6 PHE QD 5.000 . 8.000 5.665 4.759 6.253 . 0 0 "[ . 1]" 1
119 1 2 LEU HG 1 6 PHE QE 5.000 . 8.000 4.814 3.741 5.994 . 0 0 "[ . 1]" 1
120 1 3 TYR HA 1 6 PHE QB 3.400 . 4.400 3.423 2.267 3.953 . 0 0 "[ . 1]" 1
121 1 3 TYR HA 1 6 PHE QD 3.400 . 6.400 2.520 2.006 2.891 . 0 0 "[ . 1]" 1
122 1 3 TYR HA 1 6 PHE H 3.400 . 3.400 3.265 2.916 3.427 0.027 2 0 "[ . 1]" 1
123 1 3 TYR HA 1 6 PHE HZ 5.000 . 5.000 3.849 3.111 4.935 . 0 0 "[ . 1]" 1
124 1 3 TYR HA 1 5 LYS H 5.000 . 5.000 4.036 3.866 4.494 . 0 0 "[ . 1]" 1
125 1 3 TYR HA 1 7 LYS H 5.000 . 5.000 4.003 3.107 4.487 . 0 0 "[ . 1]" 1
126 1 3 TYR QB 1 5 LYS H 5.000 . 6.000 4.905 4.684 5.126 . 0 0 "[ . 1]" 1
127 1 3 TYR QB 1 6 PHE QB 5.000 . 7.000 4.728 3.449 5.405 . 0 0 "[ . 1]" 1
128 1 3 TYR QB 1 6 PHE QE 3.400 . 7.400 3.361 1.962 4.936 . 0 0 "[ . 1]" 1
129 1 3 TYR QB 1 6 PHE QD 3.400 . 7.400 3.849 3.296 4.224 . 0 0 "[ . 1]" 1
130 1 3 TYR QB 1 6 PHE H 5.000 . 6.000 4.781 4.289 4.949 . 0 0 "[ . 1]" 1
131 1 3 TYR QD 1 6 PHE H 3.400 . 6.400 5.304 4.702 5.863 . 0 0 "[ . 1]" 1
132 1 4 LYS HA 1 7 LYS H 3.400 . 3.400 3.283 3.092 3.525 0.125 7 0 "[ . 1]" 1
133 1 4 LYS HA 1 6 PHE H 5.000 . 5.000 4.349 4.208 4.484 . 0 0 "[ . 1]" 1
134 1 4 LYS HA 1 6 PHE QB 5.000 . 6.000 5.807 4.952 6.185 0.185 10 0 "[ . 1]" 1
135 1 2 LEU H 1 4 LYS QB 3.400 . 4.400 4.438 4.347 4.602 0.202 2 0 "[ . 1]" 1
136 1 4 LYS QB 1 6 PHE QD 5.000 . 9.000 6.240 5.420 6.547 . 0 0 "[ . 1]" 1
137 1 4 LYS QB 1 6 PHE QE 5.000 . 9.000 6.548 5.634 7.215 . 0 0 "[ . 1]" 1
138 1 2 LEU QD 1 4 LYS QE 5.000 . 9.000 4.093 3.702 4.336 . 0 0 "[ . 1]" 1
139 1 2 LEU HG 1 4 LYS QE 3.400 . 4.400 4.324 3.959 4.427 0.027 7 0 "[ . 1]" 1
140 1 2 LEU HG 1 4 LYS QG 5.000 . 6.000 5.829 5.452 6.025 0.025 5 0 "[ . 1]" 1
141 1 2 LEU H 1 4 LYS H 3.400 . 3.400 2.847 2.667 2.981 . 0 0 "[ . 1]" 1
142 1 4 LYS H 1 6 PHE H 5.000 . 5.000 3.947 3.614 4.058 . 0 0 "[ . 1]" 1
143 1 4 LYS H 1 7 LYS H 5.000 . 5.000 4.453 4.092 4.620 . 0 0 "[ . 1]" 1
144 1 4 LYS QB 1 6 PHE H 5.000 . 6.000 5.096 4.523 5.302 . 0 0 "[ . 1]" 1
145 1 5 LYS HA 1 7 LYS H 5.000 . 5.000 4.035 3.856 4.356 . 0 0 "[ . 1]" 1
146 1 5 LYS QB 1 7 LYS H 5.000 . 6.000 4.877 4.729 5.080 . 0 0 "[ . 1]" 1
147 1 5 LYS HA 1 8 LYS H 3.400 . 4.400 3.317 3.028 3.518 . 0 0 "[ . 1]" 1
148 1 2 LEU QB 1 5 LYS QD 3.400 . 5.400 2.156 1.818 3.824 . 0 0 "[ . 1]" 1
149 1 3 TYR QE 1 5 LYS QD 5.000 . 9.000 7.128 6.490 7.853 . 0 0 "[ . 1]" 1
150 1 5 LYS H 1 7 LYS H 5.000 . 5.000 3.636 3.474 3.961 . 0 0 "[ . 1]" 1
151 1 5 LYS H 1 8 LYS H 5.000 . 5.000 4.586 4.428 4.835 . 0 0 "[ . 1]" 1
152 1 3 TYR H 1 5 LYS H 5.000 . 5.000 4.362 4.198 4.619 . 0 0 "[ . 1]" 1
153 1 5 LYS HA 1 8 LYS QB 5.000 . 6.000 2.641 2.363 2.897 . 0 0 "[ . 1]" 1
154 1 3 TYR QD 1 6 PHE HA 5.000 . 8.000 7.099 6.152 7.755 . 0 0 "[ . 1]" 1
155 1 6 PHE QE 1 8 LYS QB 5.000 . 9.000 7.214 6.801 7.534 . 0 0 "[ . 1]" 1
156 1 6 PHE HA 1 8 LYS QG 5.000 . 6.000 5.838 4.046 6.069 0.069 3 0 "[ . 1]" 1
157 1 6 PHE HA 1 8 LYS H 5.000 . 5.000 3.884 3.769 4.049 . 0 0 "[ . 1]" 1
158 1 6 PHE HA 1 9 LYS H 3.400 . 3.400 3.222 2.964 3.417 0.017 7 0 "[ . 1]" 1
159 1 3 TYR H 1 6 PHE QB 5.000 . 6.000 5.588 4.803 6.042 0.042 3 0 "[ . 1]" 1
160 1 3 TYR QD 1 6 PHE QB 5.000 . 9.000 5.090 3.198 6.433 . 0 0 "[ . 1]" 1
161 1 3 TYR QE 1 6 PHE QB 5.000 . 9.000 6.664 4.215 8.268 . 0 0 "[ . 1]" 1
162 1 4 LYS H 1 6 PHE QB 5.000 . 6.000 5.534 4.955 5.960 . 0 0 "[ . 1]" 1
163 1 6 PHE QB 1 10 LEU H 5.000 . 6.000 5.122 4.985 5.348 . 0 0 "[ . 1]" 1
164 1 2 LEU QD 1 6 PHE QD 5.000 . 11.000 3.631 3.326 4.244 . 0 0 "[ . 1]" 1
165 1 2 LEU QD 1 6 PHE QE 3.400 . 9.400 2.776 1.821 4.205 . 0 0 "[ . 1]" 1
166 1 6 PHE H 1 8 LYS H 5.000 . 5.000 3.890 3.733 3.979 . 0 0 "[ . 1]" 1
167 1 6 PHE QD 1 9 LYS H 5.000 . 8.000 5.123 4.809 5.470 . 0 0 "[ . 1]" 1
168 1 3 TYR H 1 6 PHE HZ 5.000 . 5.000 5.058 5.012 5.180 0.180 8 0 "[ . 1]" 1
169 1 3 TYR H 1 6 PHE H 5.000 . 5.000 4.940 4.677 5.086 0.086 1 0 "[ . 1]" 1
170 1 3 TYR QE 1 7 LYS HA 5.000 . 8.000 7.801 6.522 8.177 0.177 8 0 "[ . 1]" 1
171 1 4 LYS HA 1 7 LYS QB 3.400 . 4.400 2.460 1.973 3.518 . 0 0 "[ . 1]" 1
172 1 7 LYS QB 1 10 LEU H 3.400 . 4.400 4.443 4.243 4.527 0.127 6 0 "[ . 1]" 1
173 1 7 LYS QE 1 11 LEU QD 3.400 . 7.400 3.284 1.785 5.036 0.015 10 0 "[ . 1]" 1
174 1 7 LYS HA 1 10 LEU H 3.400 . 3.400 3.013 2.901 3.133 . 0 0 "[ . 1]" 1
175 1 7 LYS HA 1 10 LEU QB 3.400 . 4.400 2.088 1.780 2.494 0.020 6 0 "[ . 1]" 1
176 1 7 LYS H 1 10 LEU H 5.000 . 5.000 4.535 4.439 4.638 . 0 0 "[ . 1]" 1
177 1 7 LYS HA 1 11 LEU H 5.000 . 5.000 4.619 4.556 4.719 . 0 0 "[ . 1]" 1
178 1 8 LYS HA 1 11 LEU QD 3.400 . 6.400 1.901 1.868 1.958 . 0 0 "[ . 1]" 1
179 1 8 LYS HA 1 11 LEU HG 3.400 . 3.400 1.838 1.799 1.907 0.001 4 0 "[ . 1]" 1
180 1 8 LYS HA 1 11 LEU QB 3.400 . 4.400 3.326 3.132 3.455 . 0 0 "[ . 1]" 1
181 1 8 LYS QB 1 10 LEU H 5.000 . 6.000 4.222 4.089 4.517 . 0 0 "[ . 1]" 1
182 1 8 LYS H 1 11 LEU H 5.000 . 5.000 4.735 4.713 4.771 . 0 0 "[ . 1]" 1
183 1 8 LYS HA 1 10 LEU H 5.000 . 5.000 3.861 3.806 3.906 . 0 0 "[ . 1]" 1
184 1 7 LYS H 1 9 LYS H 5.000 . 5.000 4.145 3.949 4.346 . 0 0 "[ . 1]" 1
185 1 9 LYS QG 1 12 LYS H 5.000 . 6.000 5.362 5.122 5.555 . 0 0 "[ . 1]" 1
186 1 9 LYS QB 1 11 LEU H 5.000 . 6.000 4.490 4.405 4.699 . 0 0 "[ . 1]" 1
187 1 9 LYS H 1 11 LEU H 5.000 . 5.000 3.859 3.825 3.910 . 0 0 "[ . 1]" 1
188 1 9 LYS HA 1 12 LYS H 3.400 . 3.400 3.371 3.246 3.485 0.085 7 0 "[ . 1]" 1
189 1 9 LYS HA 1 11 LEU H 3.400 . 3.400 3.514 3.462 3.547 0.147 5 0 "[ . 1]" 1
190 1 9 LYS HA 1 12 LYS QB 3.400 . 4.400 3.297 2.919 3.982 . 0 0 "[ . 1]" 1
191 1 6 PHE QD 1 10 LEU QD 3.400 . 9.400 3.956 2.252 4.698 . 0 0 "[ . 1]" 1
192 1 6 PHE QE 1 10 LEU QD 5.000 . 11.000 4.701 2.513 6.341 . 0 0 "[ . 1]" 1
193 1 6 PHE HZ 1 10 LEU QD 5.000 . 8.000 6.306 4.435 7.917 . 0 0 "[ . 1]" 1
194 1 11 LEU HA 1 14 LEU QB 2.800 . 3.800 2.075 1.921 2.351 . 0 0 "[ . 1]" 1
195 1 11 LEU QB 1 13 SER H 3.400 . 4.400 4.366 4.224 4.425 0.025 5 0 "[ . 1]" 1
196 1 11 LEU QB 1 14 LEU H 5.000 . 6.000 4.438 4.317 4.585 . 0 0 "[ . 1]" 1
197 1 11 LEU QD 1 14 LEU H 5.000 . 8.000 4.615 4.552 4.705 . 0 0 "[ . 1]" 1
198 1 9 LYS QE 1 11 LEU QD 5.000 . 9.000 6.990 5.897 7.435 . 0 0 "[ . 1]" 1
199 1 9 LYS H 1 11 LEU HG 5.000 . 5.000 4.264 4.179 4.331 . 0 0 "[ . 1]" 1
200 1 12 LYS HA 1 15 LYS H 3.400 . 3.400 3.473 3.368 3.516 0.116 4 0 "[ . 1]" 1
201 1 12 LYS HA 1 15 LYS QB 3.400 . 4.400 3.065 2.662 3.295 . 0 0 "[ . 1]" 1
202 1 12 LYS HA 1 14 LEU H 5.000 . 5.000 4.011 3.847 4.312 . 0 0 "[ . 1]" 1
203 1 12 LYS QB 1 14 LEU H 5.000 . 6.000 4.804 4.666 4.972 . 0 0 "[ . 1]" 1
204 1 13 SER HA 1 16 ARG QD 5.000 . 6.000 5.970 5.326 6.144 0.144 5 0 "[ . 1]" 1
205 1 13 SER HA 1 15 LYS H 5.000 . 5.000 3.890 3.663 4.312 . 0 0 "[ . 1]" 1
206 1 13 SER HA 1 16 ARG QG 5.000 . 6.000 5.614 5.281 6.014 0.014 8 0 "[ . 1]" 1
207 1 11 LEU H 1 14 LEU QD 3.400 . 6.400 4.478 4.336 4.634 . 0 0 "[ . 1]" 1
208 1 11 LEU QB 1 14 LEU QD 2.800 . 6.800 2.795 2.393 3.090 . 0 0 "[ . 1]" 1
209 1 12 LYS H 1 14 LEU QD 5.000 . 8.000 4.331 4.171 4.472 . 0 0 "[ . 1]" 1
210 1 16 ARG QB 1 18 GLY H 3.400 . 4.400 3.003 2.877 3.286 . 0 0 "[ . 1]" 1
211 1 16 ARG QG 1 18 GLY H 5.000 . 6.000 4.236 3.838 5.056 . 0 0 "[ . 1]" 1
212 1 14 LEU QB 1 17 LEU QD 5.000 . 9.000 6.961 6.607 7.078 . 0 0 "[ . 1]" 1
213 1 16 ARG H 1 18 GLY H 5.000 . 5.000 3.338 3.096 3.832 . 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 61
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 36.930
_Distance_constraint_stats_list.Viol_max 0.344
_Distance_constraint_stats_list.Viol_rms 0.0321
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.0901
_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 1 ALA 0.000 0.000 . 0 "[ . 1]"
1 2 LEU 0.000 0.000 . 0 "[ . 1]"
1 3 TYR 0.000 0.000 . 0 "[ . 1]"
1 4 LYS 0.145 0.090 1 0 "[ . 1]"
1 5 LYS 0.145 0.090 1 0 "[ . 1]"
1 6 PHE 0.145 0.090 1 0 "[ . 1]"
1 7 LYS 0.000 0.000 . 0 "[ . 1]"
1 8 LYS 0.374 0.062 7 0 "[ . 1]"
1 9 LYS 0.050 0.050 9 0 "[ . 1]"
1 10 LEU 1.597 0.178 7 0 "[ . 1]"
1 11 LEU 1.273 0.178 7 0 "[ . 1]"
1 12 LYS 0.374 0.062 7 0 "[ . 1]"
1 13 SER 1.455 0.178 7 0 "[ . 1]"
1 14 LEU 1.719 0.344 7 0 "[ . 1]"
1 15 LYS 1.719 0.344 7 0 "[ . 1]"
1 16 ARG 0.182 0.046 10 0 "[ . 1]"
1 17 LEU 0.182 0.046 10 0 "[ . 1]"
1 18 GLY 1.901 0.344 7 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 2 LEU QD 1 4 LYS H 5.000 . 8.000 3.859 3.820 3.919 . 0 0 "[ . 1]" 2
2 1 2 LEU HG 1 3 TYR QD 5.000 . 8.000 3.740 3.296 4.106 . 0 0 "[ . 1]" 2
3 1 2 LEU QD 1 6 PHE QD 5.000 . 11.000 3.609 3.311 4.163 . 0 0 "[ . 1]" 2
4 1 3 TYR QD 1 4 LYS QG 5.000 . 9.000 5.008 4.266 5.944 . 0 0 "[ . 1]" 2
5 1 2 LEU QD 1 6 PHE QE 5.000 . 11.000 2.768 1.821 4.163 . 0 0 "[ . 1]" 2
6 1 13 SER QB 1 14 LEU HA 5.000 . 6.000 4.446 4.247 4.635 . 0 0 "[ . 1]" 2
7 1 11 LEU QD 1 14 LEU HA 5.000 . 8.000 4.982 4.916 5.051 . 0 0 "[ . 1]" 2
8 1 3 TYR QD 1 5 LYS QD 5.000 . 9.000 4.672 2.806 5.824 . 0 0 "[ . 1]" 2
9 1 2 LEU QB 1 3 TYR QD 5.000 . 9.000 3.036 1.985 3.602 . 0 0 "[ . 1]" 2
10 1 3 TYR QD 1 4 LYS QB 5.000 . 9.000 4.335 2.885 5.611 . 0 0 "[ . 1]" 2
11 1 5 LYS QB 1 6 PHE QD 5.000 . 9.000 4.079 3.451 4.732 . 0 0 "[ . 1]" 2
12 1 2 LEU QB 1 6 PHE QE 5.000 . 9.000 2.881 1.808 4.685 . 0 0 "[ . 1]" 2
13 1 3 TYR QD 1 7 LYS H 5.000 . 8.000 4.772 4.474 5.116 . 0 0 "[ . 1]" 2
14 1 4 LYS QD 1 6 PHE H 5.000 . 6.000 1.827 1.710 2.005 0.090 1 0 "[ . 1]" 2
15 1 2 LEU QD 1 6 PHE QB 5.000 . 9.000 2.765 2.398 3.010 . 0 0 "[ . 1]" 2
16 1 14 LEU QD 1 16 ARG QB 5.000 . 9.000 3.990 2.301 4.374 . 0 0 "[ . 1]" 2
17 1 4 LYS QD 1 6 PHE QE 5.000 . 9.000 3.862 2.156 5.119 . 0 0 "[ . 1]" 2
18 1 8 LYS QD 1 10 LEU H 5.000 . 6.000 3.753 2.300 4.288 . 0 0 "[ . 1]" 2
19 1 3 TYR QD 1 4 LYS QD 5.000 . 9.000 4.318 3.499 5.485 . 0 0 "[ . 1]" 2
20 1 9 LYS HA 1 13 SER H 3.400 . 3.400 3.262 3.217 3.313 . 0 0 "[ . 1]" 2
21 1 10 LEU HA 1 13 SER H 2.800 . 2.800 2.927 2.907 2.978 0.178 7 0 "[ . 1]" 2
22 1 10 LEU HA 1 13 SER QB 3.400 . 4.400 2.422 1.873 2.940 . 0 0 "[ . 1]" 2
23 1 8 LYS HA 1 12 LYS H 3.400 . 3.400 3.319 3.299 3.357 . 0 0 "[ . 1]" 2
24 1 14 LEU HA 1 18 GLY H 5.000 . 5.000 5.136 4.644 5.344 0.344 7 0 "[ . 1]" 2
25 1 3 TYR QD 1 7 LYS HA 3.400 . 6.400 5.515 5.072 5.794 . 0 0 "[ . 1]" 2
26 1 10 LEU HA 1 14 LEU H 3.400 . 3.400 2.976 2.909 3.028 . 0 0 "[ . 1]" 2
27 1 13 SER HA 1 16 ARG QB 5.000 . 6.000 3.961 3.617 4.304 . 0 0 "[ . 1]" 2
28 1 5 LYS QB 1 6 PHE H 2.800 . 3.800 3.416 3.361 3.475 . 0 0 "[ . 1]" 2
29 1 8 LYS HA 1 14 LEU QD 3.400 . 6.400 2.154 1.968 2.435 . 0 0 "[ . 1]" 2
30 1 4 LYS QD 1 5 LYS HA 5.000 . 6.000 3.070 2.342 4.409 . 0 0 "[ . 1]" 2
31 1 8 LYS QD 1 9 LYS H 3.400 . 4.400 4.028 3.787 4.140 . 0 0 "[ . 1]" 2
32 1 4 LYS H 1 5 LYS QG 3.400 . 4.400 4.029 3.746 4.120 . 0 0 "[ . 1]" 2
33 1 5 LYS QG 1 8 LYS HA 5.000 . 6.000 5.606 4.909 5.937 . 0 0 "[ . 1]" 2
34 1 13 SER H 1 15 LYS H 3.400 . 3.400 2.329 2.277 2.431 . 0 0 "[ . 1]" 2
35 1 13 SER H 1 14 LEU H 2.800 . 2.800 2.354 2.261 2.465 . 0 0 "[ . 1]" 2
36 1 2 LEU QB 1 3 TYR QB 5.000 . 7.000 3.937 3.513 4.108 . 0 0 "[ . 1]" 2
37 1 4 LYS QD 1 6 PHE QB 5.000 . 7.000 4.713 3.682 5.328 . 0 0 "[ . 1]" 2
38 1 8 LYS H 1 9 LYS H 2.800 . 2.800 2.657 2.542 2.850 0.050 9 0 "[ . 1]" 2
39 1 7 LYS QB 1 8 LYS H 2.800 . 3.800 2.828 2.629 3.397 . 0 0 "[ . 1]" 2
40 1 14 LEU QD 1 16 ARG HA 3.400 . 6.400 3.996 3.771 4.118 . 0 0 "[ . 1]" 2
41 1 3 TYR QD 1 8 LYS QB 5.000 . 9.000 7.512 7.340 7.683 . 0 0 "[ . 1]" 2
42 1 2 LEU QB 1 6 PHE QD 5.000 . 9.000 3.352 2.240 4.213 . 0 0 "[ . 1]" 2
43 1 4 LYS QD 1 6 PHE QD 5.000 . 9.000 3.064 2.045 3.740 . 0 0 "[ . 1]" 2
44 1 8 LYS QD 1 11 LEU H 3.400 . 4.400 4.157 3.841 4.368 . 0 0 "[ . 1]" 2
45 1 8 LYS H 1 10 LEU H 3.400 . 3.400 3.429 3.363 3.462 0.062 7 0 "[ . 1]" 2
46 1 12 LYS H 1 14 LEU HA 5.000 . 5.000 3.854 3.572 4.552 . 0 0 "[ . 1]" 2
47 1 8 LYS HA 1 11 LEU H 3.400 . 3.400 2.981 2.962 2.997 . 0 0 "[ . 1]" 2
48 1 11 LEU QD 1 15 LYS H 5.000 . 8.000 5.280 5.045 5.390 . 0 0 "[ . 1]" 2
49 1 14 LEU QD 1 18 GLY H 3.400 . 6.400 3.823 2.527 4.097 . 0 0 "[ . 1]" 2
50 1 11 LEU HG 1 15 LYS H 5.000 . 6.000 4.791 4.671 4.943 . 0 0 "[ . 1]" 2
51 1 1 ALA MB 1 4 LYS H 3.400 . 4.400 2.870 2.488 3.299 . 0 0 "[ . 1]" 2
52 1 11 LEU QB 1 12 LYS H 5.000 . 6.000 2.333 2.246 2.404 . 0 0 "[ . 1]" 2
53 1 4 LYS H 1 5 LYS QD 3.400 . 4.400 3.947 3.383 4.088 . 0 0 "[ . 1]" 2
54 1 6 PHE HA 1 8 LYS QB 5.000 . 6.000 2.968 2.337 3.322 . 0 0 "[ . 1]" 2
55 1 6 PHE HA 1 8 LYS H 3.400 . 3.400 3.137 3.067 3.276 . 0 0 "[ . 1]" 2
56 1 11 LEU HG 1 13 SER HA 5.000 . 6.000 5.457 5.294 5.576 . 0 0 "[ . 1]" 2
57 1 6 PHE HA 1 8 LYS QD 3.400 . 4.400 3.637 3.207 3.973 . 0 0 "[ . 1]" 2
58 1 13 SER HA 1 18 GLY H 3.400 . 3.400 1.808 1.754 1.947 0.046 10 0 "[ . 1]" 2
59 1 12 LYS H 1 15 LYS H 5.000 . 5.000 3.451 3.232 4.220 . 0 0 "[ . 1]" 2
60 1 12 LYS H 1 14 LEU H 3.400 . 3.400 2.482 2.306 2.665 . 0 0 "[ . 1]" 2
61 1 2 LEU HA 1 4 LYS QD 5.000 . 6.000 3.088 2.383 3.490 . 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 24
_Distance_constraint_stats_list.Viol_count 81
_Distance_constraint_stats_list.Viol_total 44.844
_Distance_constraint_stats_list.Viol_max 0.143
_Distance_constraint_stats_list.Viol_rms 0.0355
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0187
_Distance_constraint_stats_list.Viol_average_violations_only 0.0554
_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 LEU 0.225 0.048 2 0 "[ . 1]"
1 3 TYR 0.125 0.056 7 0 "[ . 1]"
1 4 LYS 0.290 0.110 9 0 "[ . 1]"
1 5 LYS 1.074 0.136 5 0 "[ . 1]"
1 6 PHE 0.601 0.078 8 0 "[ . 1]"
1 7 LYS 0.293 0.056 7 0 "[ . 1]"
1 8 LYS 1.482 0.143 6 0 "[ . 1]"
1 9 LYS 1.218 0.136 5 0 "[ . 1]"
1 10 LEU 0.376 0.078 8 0 "[ . 1]"
1 11 LEU 0.357 0.055 7 0 "[ . 1]"
1 12 LYS 1.757 0.143 6 0 "[ . 1]"
1 13 SER 0.280 0.066 4 0 "[ . 1]"
1 14 LEU 0.000 0.000 . 0 "[ . 1]"
1 15 LYS 0.189 0.055 7 0 "[ . 1]"
1 16 ARG 0.565 0.121 7 0 "[ . 1]"
1 17 LEU 0.136 0.066 4 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 2 LEU O 1 6 PHE H 2.200 . 2.400 2.363 1.809 2.448 0.048 2 0 "[ . 1]" 3
2 1 2 LEU O 1 6 PHE N 3.300 2.500 3.500 3.288 2.776 3.379 . 0 0 "[ . 1]" 3
3 1 3 TYR O 1 7 LYS H 2.200 . 2.400 2.156 1.644 2.419 0.056 7 0 "[ . 1]" 3
4 1 3 TYR O 1 7 LYS N 3.300 2.500 3.500 2.876 2.522 3.187 . 0 0 "[ . 1]" 3
5 1 4 LYS O 1 8 LYS H 2.200 . 2.400 2.412 2.327 2.510 0.110 9 0 "[ . 1]" 3
6 1 4 LYS O 1 8 LYS N 3.300 2.500 3.500 3.169 3.069 3.398 . 0 0 "[ . 1]" 3
7 1 5 LYS O 1 9 LYS H 2.200 . 2.400 2.507 2.468 2.536 0.136 5 0 "[ . 1]" 3
8 1 5 LYS O 1 9 LYS N 3.300 2.500 3.500 3.437 3.362 3.497 . 0 0 "[ . 1]" 3
9 1 6 PHE O 1 10 LEU H 2.200 . 2.400 2.434 2.360 2.478 0.078 8 0 "[ . 1]" 3
10 1 6 PHE O 1 10 LEU N 3.300 2.500 3.500 3.091 2.939 3.193 . 0 0 "[ . 1]" 3
11 1 7 LYS O 1 11 LEU H 2.200 . 2.400 2.382 2.251 2.440 0.040 3 0 "[ . 1]" 3
12 1 7 LYS O 1 11 LEU N 3.300 2.500 3.500 2.813 2.607 2.935 . 0 0 "[ . 1]" 3
13 1 8 LYS O 1 12 LYS H 2.200 . 2.400 2.519 2.490 2.543 0.143 6 0 "[ . 1]" 3
14 1 8 LYS O 1 12 LYS N 3.300 2.500 3.500 3.415 3.385 3.443 . 0 0 "[ . 1]" 3
15 1 9 LYS O 1 13 SER H 2.200 . 2.400 2.392 2.276 2.431 0.031 3 0 "[ . 1]" 3
16 1 9 LYS O 1 13 SER N 3.300 2.500 3.500 3.235 3.127 3.299 . 0 0 "[ . 1]" 3
17 1 10 LEU O 1 14 LEU H 2.200 . 2.400 2.065 1.921 2.170 . 0 0 "[ . 1]" 3
18 1 10 LEU O 1 14 LEU N 3.300 2.500 3.500 2.659 2.584 2.729 . 0 0 "[ . 1]" 3
19 1 11 LEU O 1 15 LYS H 2.200 . 2.400 2.328 1.749 2.455 0.055 7 0 "[ . 1]" 3
20 1 11 LEU O 1 15 LYS N 3.300 2.500 3.500 3.134 2.668 3.279 . 0 0 "[ . 1]" 3
21 1 12 LYS O 1 16 ARG H 2.200 . 2.400 2.457 2.407 2.521 0.121 7 0 "[ . 1]" 3
22 1 12 LYS O 1 16 ARG N 3.300 2.500 3.500 3.338 3.239 3.423 . 0 0 "[ . 1]" 3
23 1 13 SER O 1 17 LEU H 2.200 . 2.400 2.153 1.808 2.426 0.026 8 0 "[ . 1]" 3
24 1 13 SER O 1 17 LEU N 3.300 2.500 3.500 2.656 2.434 2.882 0.066 4 0 "[ . 1]" 3
stop_
save_
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