NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450258 |
2rlg   |
11002 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rlg
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 242
_Distance_constraint_stats_list.Viol_count 290
_Distance_constraint_stats_list.Viol_total 192.375
_Distance_constraint_stats_list.Viol_max 0.299
_Distance_constraint_stats_list.Viol_rms 0.0272
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0079
_Distance_constraint_stats_list.Viol_average_violations_only 0.0663
_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 0.000 0.000 . 0 "[ . 1]"
1 2 LEU 1.239 0.119 10 0 "[ . 1]"
1 3 TYR 3.183 0.299 10 0 "[ . 1]"
1 4 LYS 4.318 0.299 10 0 "[ . 1]"
1 5 LYS 4.458 0.223 9 0 "[ . 1]"
1 6 PHE 6.040 0.265 10 0 "[ . 1]"
1 7 LYS 3.031 0.183 8 0 "[ . 1]"
1 8 LYS 3.450 0.265 10 0 "[ . 1]"
1 9 LYS 1.766 0.121 8 0 "[ . 1]"
1 10 LEU 2.017 0.129 5 0 "[ . 1]"
1 11 LEU 1.568 0.141 2 0 "[ . 1]"
1 12 LYS 1.052 0.141 2 0 "[ . 1]"
1 13 SER 0.834 0.105 8 0 "[ . 1]"
1 14 LEU 1.632 0.137 5 0 "[ . 1]"
1 15 LYS 0.075 0.051 1 0 "[ . 1]"
1 16 ARG 1.228 0.097 10 0 "[ . 1]"
1 17 LEU 2.270 0.137 5 0 "[ . 1]"
1 18 GLY 0.313 0.045 8 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 QB 5.000 . 6.000 5.425 5.374 5.544 . 0 0 "[ . 1]" 1
2 1 2 LEU HA 1 3 TYR H 3.400 . 3.400 3.486 3.459 3.519 0.119 10 0 "[ . 1]" 1
3 1 2 LEU QB 1 3 TYR QD 5.000 . 9.000 3.245 2.769 3.539 . 0 0 "[ . 1]" 1
4 1 2 LEU QB 1 3 TYR QE 5.000 . 9.000 3.902 3.383 4.406 . 0 0 "[ . 1]" 1
5 1 2 LEU QD 1 3 TYR QD 5.000 . 11.000 2.832 1.978 3.363 . 0 0 "[ . 1]" 1
6 1 2 LEU QD 1 3 TYR QE 5.000 . 11.000 2.607 1.823 3.662 . 0 0 "[ . 1]" 1
7 1 2 LEU HG 1 3 TYR QD 5.000 . 8.000 3.374 2.062 4.475 . 0 0 "[ . 1]" 1
8 1 2 LEU HG 1 3 TYR QE 5.000 . 8.000 4.118 2.359 5.837 . 0 0 "[ . 1]" 1
9 1 2 LEU QD 1 3 TYR HA 5.000 . 8.000 3.936 3.495 4.147 . 0 0 "[ . 1]" 1
10 1 2 LEU HG 1 3 TYR HA 5.000 . 5.000 4.147 3.330 4.628 . 0 0 "[ . 1]" 1
11 1 3 TYR HA 1 4 LYS QD 5.000 . 6.000 4.675 4.338 5.151 . 0 0 "[ . 1]" 1
12 1 3 TYR HA 1 4 LYS QE 5.000 . 6.000 5.178 4.248 5.890 . 0 0 "[ . 1]" 1
13 1 3 TYR HA 1 4 LYS QG 5.000 . 6.000 5.738 5.007 6.042 0.042 2 0 "[ . 1]" 1
14 1 3 TYR HA 1 4 LYS H 3.400 . 3.400 3.415 3.264 3.461 0.061 6 0 "[ . 1]" 1
15 1 2 LEU QB 1 3 TYR QB 5.000 . 7.000 4.881 4.033 5.157 . 0 0 "[ . 1]" 1
16 1 2 LEU HG 1 3 TYR QB 5.000 . 6.000 4.947 3.810 5.899 . 0 0 "[ . 1]" 1
17 1 2 LEU H 1 3 TYR QB 5.000 . 6.000 3.857 3.703 4.587 . 0 0 "[ . 1]" 1
18 1 3 TYR QB 1 4 LYS QB 5.000 . 7.000 4.271 4.158 4.505 . 0 0 "[ . 1]" 1
19 1 3 TYR QB 1 4 LYS QD 5.000 . 7.000 4.524 2.696 5.416 . 0 0 "[ . 1]" 1
20 1 3 TYR QB 1 4 LYS QG 5.000 . 7.000 5.447 4.390 5.770 . 0 0 "[ . 1]" 1
21 1 3 TYR QB 1 4 LYS H 3.400 . 4.400 2.957 2.808 3.229 . 0 0 "[ . 1]" 1
22 1 3 TYR QD 1 4 LYS H 3.400 . 6.400 4.332 4.287 4.371 . 0 0 "[ . 1]" 1
23 1 2 LEU H 1 3 TYR H 5.000 . 5.000 1.945 1.757 2.900 0.043 9 0 "[ . 1]" 1
24 1 3 TYR QB 1 4 LYS HA 5.000 . 6.000 3.980 3.925 4.163 . 0 0 "[ . 1]" 1
25 1 4 LYS HA 1 5 LYS QG 5.000 . 6.000 6.173 6.134 6.210 0.210 2 0 "[ . 1]" 1
26 1 4 LYS HA 1 5 LYS H 3.400 . 3.400 3.423 3.329 3.452 0.052 5 0 "[ . 1]" 1
27 1 3 TYR QD 1 4 LYS QB 5.000 . 9.000 5.808 5.747 6.028 . 0 0 "[ . 1]" 1
28 1 3 TYR QE 1 4 LYS QB 3.400 . 7.400 7.494 7.440 7.699 0.299 10 0 "[ . 1]" 1
29 1 4 LYS QB 1 5 LYS H 3.400 . 4.400 3.403 3.254 3.526 . 0 0 "[ . 1]" 1
30 1 3 TYR QD 1 4 LYS QD 5.000 . 9.000 5.270 4.289 5.960 . 0 0 "[ . 1]" 1
31 1 3 TYR QE 1 4 LYS QD 5.000 . 9.000 6.849 5.877 7.648 . 0 0 "[ . 1]" 1
32 1 3 TYR QD 1 4 LYS QE 3.400 . 7.400 5.328 3.971 6.046 . 0 0 "[ . 1]" 1
33 1 3 TYR QE 1 4 LYS QE 3.400 . 7.400 6.587 5.044 7.317 . 0 0 "[ . 1]" 1
34 1 3 TYR H 1 4 LYS QE 3.400 . 4.400 3.557 1.916 4.417 0.017 4 0 "[ . 1]" 1
35 1 4 LYS QE 1 5 LYS QD 3.400 . 5.400 5.383 5.172 5.453 0.053 6 0 "[ . 1]" 1
36 1 4 LYS QE 1 5 LYS QG 5.000 . 7.000 5.896 5.531 6.263 . 0 0 "[ . 1]" 1
37 1 4 LYS QE 1 5 LYS H 5.000 . 6.000 3.454 2.847 3.736 . 0 0 "[ . 1]" 1
38 1 3 TYR QD 1 4 LYS QG 5.000 . 9.000 6.528 5.441 6.902 . 0 0 "[ . 1]" 1
39 1 3 TYR QE 1 4 LYS QG 5.000 . 9.000 8.169 6.816 8.651 . 0 0 "[ . 1]" 1
40 1 3 TYR H 1 4 LYS QG 5.000 . 6.000 5.308 3.771 5.856 . 0 0 "[ . 1]" 1
41 1 4 LYS QG 1 5 LYS QG 5.000 . 7.000 5.122 4.786 5.581 . 0 0 "[ . 1]" 1
42 1 4 LYS QG 1 5 LYS H 5.000 . 6.000 2.655 1.960 3.173 . 0 0 "[ . 1]" 1
43 1 3 TYR H 1 4 LYS H 2.800 . 2.800 2.702 2.474 2.780 . 0 0 "[ . 1]" 1
44 1 4 LYS H 1 5 LYS H 2.800 . 2.800 2.453 2.049 2.612 . 0 0 "[ . 1]" 1
45 1 4 LYS QE 1 5 LYS HA 5.000 . 6.000 5.280 4.881 5.980 . 0 0 "[ . 1]" 1
46 1 4 LYS QG 1 5 LYS HA 3.400 . 4.400 3.293 3.007 4.387 . 0 0 "[ . 1]" 1
47 1 5 LYS HA 1 6 PHE QD 3.400 . 6.400 4.868 4.504 5.806 . 0 0 "[ . 1]" 1
48 1 5 LYS HA 1 6 PHE QE 5.000 . 8.000 6.339 5.978 7.225 . 0 0 "[ . 1]" 1
49 1 5 LYS HA 1 6 PHE H 3.400 . 3.400 3.502 3.467 3.543 0.143 10 0 "[ . 1]" 1
50 1 4 LYS H 1 5 LYS QD 5.000 . 6.000 5.631 4.586 6.033 0.033 4 0 "[ . 1]" 1
51 1 5 LYS QD 1 6 PHE QD 5.000 . 9.000 2.810 2.352 3.523 . 0 0 "[ . 1]" 1
52 1 5 LYS QD 1 6 PHE QE 5.000 . 9.000 2.751 2.044 4.767 . 0 0 "[ . 1]" 1
53 1 5 LYS QD 1 6 PHE H 3.400 . 4.400 3.420 2.088 3.941 . 0 0 "[ . 1]" 1
54 1 5 LYS QD 1 6 PHE HZ 5.000 . 6.000 4.718 4.195 6.088 0.088 10 0 "[ . 1]" 1
55 1 5 LYS QE 1 6 PHE QD 5.000 . 9.000 3.873 2.454 4.571 . 0 0 "[ . 1]" 1
56 1 5 LYS QE 1 6 PHE QE 5.000 . 9.000 3.890 2.314 4.522 . 0 0 "[ . 1]" 1
57 1 5 LYS QE 1 6 PHE HZ 5.000 . 6.000 5.856 4.493 6.105 0.105 9 0 "[ . 1]" 1
58 1 4 LYS QD 1 5 LYS QG 5.000 . 7.000 5.027 4.348 6.775 . 0 0 "[ . 1]" 1
59 1 4 LYS H 1 5 LYS QG 5.000 . 6.000 5.830 5.503 6.004 0.004 4 0 "[ . 1]" 1
60 1 5 LYS QG 1 6 PHE QD 5.000 . 9.000 2.666 1.909 4.599 . 0 0 "[ . 1]" 1
61 1 5 LYS QG 1 6 PHE QE 5.000 . 9.000 4.099 3.349 6.111 . 0 0 "[ . 1]" 1
62 1 5 LYS QG 1 6 PHE H 5.000 . 6.000 2.806 2.457 3.041 . 0 0 "[ . 1]" 1
63 1 5 LYS H 1 6 PHE H 2.800 . 2.800 2.522 2.379 2.688 . 0 0 "[ . 1]" 1
64 1 6 PHE HA 1 7 LYS H 3.400 . 3.400 3.456 3.357 3.517 0.117 8 0 "[ . 1]" 1
65 1 6 PHE HA 1 8 LYS H 5.000 . 5.000 3.908 3.296 4.127 . 0 0 "[ . 1]" 1
66 1 6 PHE HA 1 9 LYS H 3.400 . 3.400 3.231 2.903 3.448 0.048 8 0 "[ . 1]" 1
67 1 5 LYS QD 1 6 PHE HA 5.000 . 6.000 4.163 3.823 4.888 . 0 0 "[ . 1]" 1
68 1 5 LYS QE 1 6 PHE HA 5.000 . 6.000 4.822 2.209 5.913 . 0 0 "[ . 1]" 1
69 1 6 PHE HA 1 7 LYS QB 5.000 . 6.000 5.350 5.170 5.520 . 0 0 "[ . 1]" 1
70 1 6 PHE HA 1 7 LYS QE 5.000 . 6.000 6.100 6.035 6.183 0.183 8 0 "[ . 1]" 1
71 1 6 PHE HA 1 7 LYS QG 5.000 . 6.000 5.393 4.975 6.048 0.048 5 0 "[ . 1]" 1
72 1 5 LYS QD 1 6 PHE QB 5.000 . 7.000 4.629 2.980 5.521 . 0 0 "[ . 1]" 1
73 1 5 LYS H 1 6 PHE QB 5.000 . 6.000 4.695 4.495 5.078 . 0 0 "[ . 1]" 1
74 1 6 PHE QB 1 7 LYS QB 5.000 . 7.000 4.272 3.933 5.177 . 0 0 "[ . 1]" 1
75 1 6 PHE QB 1 7 LYS QD 5.000 . 7.000 6.197 5.115 6.894 . 0 0 "[ . 1]" 1
76 1 6 PHE QB 1 7 LYS H 3.400 . 4.400 2.993 2.399 3.830 . 0 0 "[ . 1]" 1
77 1 6 PHE QD 1 7 LYS H 5.000 . 8.000 3.867 2.068 4.325 . 0 0 "[ . 1]" 1
78 1 6 PHE H 1 7 LYS H 2.800 . 2.800 2.735 2.675 2.801 0.001 8 0 "[ . 1]" 1
79 1 6 PHE QD 1 7 LYS HA 3.400 . 6.400 5.258 2.869 5.900 . 0 0 "[ . 1]" 1
80 1 6 PHE QE 1 7 LYS HA 5.000 . 8.000 7.263 4.535 7.979 . 0 0 "[ . 1]" 1
81 1 6 PHE QE 1 7 LYS QB 5.000 . 9.000 6.649 3.266 7.639 . 0 0 "[ . 1]" 1
82 1 6 PHE QB 1 7 LYS QE 5.000 . 7.000 6.221 5.714 6.810 . 0 0 "[ . 1]" 1
83 1 6 PHE QD 1 7 LYS QE 5.000 . 9.000 6.715 5.720 7.042 . 0 0 "[ . 1]" 1
84 1 6 PHE H 1 7 LYS QE 5.000 . 6.000 5.887 5.151 6.060 0.060 7 0 "[ . 1]" 1
85 1 7 LYS QG 1 8 LYS H 3.400 . 4.400 2.277 1.952 2.935 . 0 0 "[ . 1]" 1
86 1 7 LYS QD 1 8 LYS HA 5.000 . 6.000 3.613 2.899 4.739 . 0 0 "[ . 1]" 1
87 1 7 LYS QG 1 8 LYS HA 5.000 . 6.000 3.557 2.783 4.613 . 0 0 "[ . 1]" 1
88 1 8 LYS HA 1 9 LYS H 3.400 . 3.400 3.488 3.471 3.521 0.121 8 0 "[ . 1]" 1
89 1 7 LYS H 1 8 LYS QB 3.400 . 4.400 4.352 4.084 4.462 0.062 7 0 "[ . 1]" 1
90 1 7 LYS H 1 8 LYS QD 5.000 . 6.000 5.122 3.282 5.836 . 0 0 "[ . 1]" 1
91 1 8 LYS QD 1 9 LYS H 5.000 . 6.000 2.506 2.043 3.956 . 0 0 "[ . 1]" 1
92 1 8 LYS QG 1 9 LYS H 5.000 . 6.000 2.347 1.853 3.761 . 0 0 "[ . 1]" 1
93 1 7 LYS H 1 8 LYS H 2.800 . 2.800 2.458 2.250 2.608 . 0 0 "[ . 1]" 1
94 1 9 LYS HA 1 10 LEU H 3.400 . 3.400 3.463 3.435 3.502 0.102 7 0 "[ . 1]" 1
95 1 9 LYS QE 1 10 LEU QD 5.000 . 9.000 4.804 4.479 5.297 . 0 0 "[ . 1]" 1
96 1 9 LYS QE 1 10 LEU HG 5.000 . 6.000 6.019 5.996 6.085 0.085 1 0 "[ . 1]" 1
97 1 10 LEU HG 1 11 LEU HA 5.000 . 5.000 4.750 4.489 5.053 0.053 7 0 "[ . 1]" 1
98 1 11 LEU HA 1 12 LYS H 3.400 . 3.400 3.505 3.480 3.541 0.141 2 0 "[ . 1]" 1
99 1 10 LEU H 1 11 LEU QB 5.000 . 6.000 4.141 3.955 4.219 . 0 0 "[ . 1]" 1
100 1 11 LEU QB 1 12 LYS H 5.000 . 6.000 3.121 2.348 3.362 . 0 0 "[ . 1]" 1
101 1 10 LEU H 1 11 LEU QD 5.000 . 8.000 4.720 4.639 4.845 . 0 0 "[ . 1]" 1
102 1 11 LEU QD 1 12 LYS QB 5.000 . 9.000 3.461 3.001 4.880 . 0 0 "[ . 1]" 1
103 1 11 LEU QD 1 12 LYS QG 5.000 . 9.000 4.806 4.402 6.172 . 0 0 "[ . 1]" 1
104 1 10 LEU H 1 11 LEU HG 5.000 . 5.000 4.884 4.665 5.049 0.049 7 0 "[ . 1]" 1
105 1 11 LEU HG 1 12 LYS H 5.000 . 5.000 2.510 1.938 4.748 . 0 0 "[ . 1]" 1
106 1 11 LEU H 1 12 LYS H 2.800 . 2.800 2.381 2.225 2.506 . 0 0 "[ . 1]" 1
107 1 12 LYS HA 1 13 SER HA 5.000 . 5.000 4.782 4.733 4.831 . 0 0 "[ . 1]" 1
108 1 12 LYS QG 1 13 SER HA 5.000 . 6.000 2.974 2.766 3.289 . 0 0 "[ . 1]" 1
109 1 13 SER HA 1 14 LEU HA 5.000 . 5.000 4.974 4.893 5.003 0.003 7 0 "[ . 1]" 1
110 1 12 LYS QB 1 13 SER QB 5.000 . 7.000 4.454 4.138 5.014 . 0 0 "[ . 1]" 1
111 1 12 LYS QD 1 13 SER QB 5.000 . 7.000 2.751 2.031 3.559 . 0 0 "[ . 1]" 1
112 1 12 LYS QE 1 13 SER QB 5.000 . 7.000 3.073 1.795 4.677 0.005 3 0 "[ . 1]" 1
113 1 12 LYS H 1 13 SER QB 5.000 . 6.000 4.482 4.236 5.073 . 0 0 "[ . 1]" 1
114 1 13 SER QB 1 14 LEU QB 5.000 . 7.000 4.116 4.018 4.226 . 0 0 "[ . 1]" 1
115 1 13 SER QB 1 14 LEU HG 5.000 . 6.000 6.072 6.012 6.105 0.105 8 0 "[ . 1]" 1
116 1 13 SER QB 1 14 LEU H 5.000 . 6.000 2.582 2.472 2.816 . 0 0 "[ . 1]" 1
117 1 13 SER QB 1 14 LEU HA 5.000 . 6.000 3.708 3.614 4.044 . 0 0 "[ . 1]" 1
118 1 14 LEU HA 1 15 LYS QB 5.000 . 6.000 5.094 5.071 5.112 . 0 0 "[ . 1]" 1
119 1 14 LEU QD 1 15 LYS HA 5.000 . 8.000 3.166 2.693 3.432 . 0 0 "[ . 1]" 1
120 1 14 LEU HG 1 15 LYS HA 3.400 . 3.400 3.285 3.113 3.451 0.051 1 0 "[ . 1]" 1
121 1 15 LYS HA 1 16 ARG QB 5.000 . 6.000 4.999 4.959 5.037 . 0 0 "[ . 1]" 1
122 1 15 LYS QG 1 16 ARG QB 5.000 . 7.000 3.814 2.697 4.249 . 0 0 "[ . 1]" 1
123 1 16 ARG HA 1 17 LEU QD 3.400 . 6.400 5.010 4.141 5.163 . 0 0 "[ . 1]" 1
124 1 16 ARG HA 1 17 LEU H 3.400 . 3.400 3.475 3.456 3.497 0.097 10 0 "[ . 1]" 1
125 1 16 ARG QB 1 17 LEU H 5.000 . 6.000 1.817 1.756 1.977 0.044 9 0 "[ . 1]" 1
126 1 15 LYS QG 1 16 ARG QD 5.000 . 7.000 5.554 4.804 6.015 . 0 0 "[ . 1]" 1
127 1 16 ARG QD 1 17 LEU QB 5.000 . 7.000 3.155 2.546 3.780 . 0 0 "[ . 1]" 1
128 1 16 ARG QD 1 17 LEU QD 5.000 . 9.000 3.741 2.773 4.340 . 0 0 "[ . 1]" 1
129 1 16 ARG HE 1 17 LEU HA 5.000 . 5.000 4.942 4.575 5.067 0.067 3 0 "[ . 1]" 1
130 1 17 LEU HA 1 18 GLY QA 5.000 . 6.000 4.196 4.174 4.209 . 0 0 "[ . 1]" 1
131 1 17 LEU HA 1 18 GLY H 3.400 . 3.400 3.431 3.408 3.445 0.045 8 0 "[ . 1]" 1
132 1 16 ARG QB 1 17 LEU QB 5.000 . 7.000 3.865 3.570 4.175 . 0 0 "[ . 1]" 1
133 1 16 ARG H 1 17 LEU QB 5.000 . 6.000 4.980 4.934 5.145 . 0 0 "[ . 1]" 1
134 1 17 LEU QB 1 18 GLY H 3.400 . 4.400 3.360 3.225 3.740 . 0 0 "[ . 1]" 1
135 1 16 ARG QB 1 17 LEU QD 5.000 . 9.000 4.568 3.843 4.911 . 0 0 "[ . 1]" 1
136 1 16 ARG HE 1 17 LEU QD 5.000 . 8.000 3.214 2.578 3.924 . 0 0 "[ . 1]" 1
137 1 16 ARG QB 1 17 LEU HG 5.000 . 6.000 4.679 3.299 5.263 . 0 0 "[ . 1]" 1
138 1 17 LEU HG 1 18 GLY H 5.000 . 5.000 3.108 2.753 3.365 . 0 0 "[ . 1]" 1
139 1 17 LEU QD 1 18 GLY QA 5.000 . 9.000 3.181 2.368 3.457 . 0 0 "[ . 1]" 1
140 1 1 ALA MB 1 3 TYR QD 5.000 . 9.000 6.158 5.439 6.937 . 0 0 "[ . 1]" 1
141 1 1 ALA MB 1 3 TYR QE 5.000 . 9.000 6.659 5.952 7.434 . 0 0 "[ . 1]" 1
142 1 1 ALA MB 1 4 LYS H 5.000 . 6.000 4.953 4.050 5.494 . 0 0 "[ . 1]" 1
143 1 1 ALA MB 1 3 TYR QB 5.000 . 7.000 5.933 5.001 6.842 . 0 0 "[ . 1]" 1
144 1 2 LEU HA 1 4 LYS QD 5.000 . 6.000 2.841 2.301 5.376 . 0 0 "[ . 1]" 1
145 1 2 LEU HA 1 4 LYS QG 5.000 . 6.000 4.267 3.214 4.827 . 0 0 "[ . 1]" 1
146 1 2 LEU HA 1 4 LYS H 5.000 . 5.000 3.687 3.548 4.083 . 0 0 "[ . 1]" 1
147 1 2 LEU HA 1 5 LYS QG 5.000 . 6.000 5.155 4.068 5.435 . 0 0 "[ . 1]" 1
148 1 2 LEU HG 1 4 LYS H 5.000 . 5.000 4.837 4.484 5.023 0.023 4 0 "[ . 1]" 1
149 1 2 LEU HG 1 6 PHE QD 5.000 . 8.000 4.852 3.793 5.962 . 0 0 "[ . 1]" 1
150 1 2 LEU HG 1 6 PHE QE 5.000 . 8.000 3.847 2.579 4.882 . 0 0 "[ . 1]" 1
151 1 2 LEU HG 1 6 PHE HZ 5.000 . 5.000 4.462 3.795 5.029 0.029 9 0 "[ . 1]" 1
152 1 2 LEU QD 1 4 LYS H 5.000 . 8.000 4.846 4.551 4.989 . 0 0 "[ . 1]" 1
153 1 2 LEU QD 1 6 PHE QD 5.000 . 11.000 4.046 3.688 4.471 . 0 0 "[ . 1]" 1
154 1 2 LEU QD 1 6 PHE QE 5.000 . 11.000 2.740 1.911 3.851 . 0 0 "[ . 1]" 1
155 1 3 TYR HA 1 6 PHE QB 5.000 . 6.000 3.012 2.651 4.187 . 0 0 "[ . 1]" 1
156 1 3 TYR HA 1 6 PHE QD 3.400 . 6.400 2.839 2.712 3.233 . 0 0 "[ . 1]" 1
157 1 3 TYR HA 1 6 PHE QE 3.400 . 6.400 3.248 2.822 3.408 . 0 0 "[ . 1]" 1
158 1 3 TYR HA 1 6 PHE H 5.000 . 5.000 2.824 2.678 3.242 . 0 0 "[ . 1]" 1
159 1 3 TYR HA 1 6 PHE HZ 5.000 . 5.000 3.892 2.923 4.186 . 0 0 "[ . 1]" 1
160 1 3 TYR QB 1 5 LYS H 5.000 . 6.000 4.586 4.532 4.657 . 0 0 "[ . 1]" 1
161 1 3 TYR QB 1 6 PHE QB 5.000 . 7.000 3.572 2.986 5.480 . 0 0 "[ . 1]" 1
162 1 3 TYR QB 1 6 PHE QD 5.000 . 9.000 3.241 2.916 3.953 . 0 0 "[ . 1]" 1
163 1 3 TYR QB 1 6 PHE H 5.000 . 6.000 4.357 4.147 5.042 . 0 0 "[ . 1]" 1
164 1 3 TYR QD 1 6 PHE H 5.000 . 8.000 4.530 4.382 4.621 . 0 0 "[ . 1]" 1
165 1 2 LEU H 1 4 LYS QB 3.400 . 4.400 4.124 3.899 4.408 0.008 1 0 "[ . 1]" 1
166 1 4 LYS QD 1 6 PHE QE 5.000 . 9.000 5.856 5.321 6.601 . 0 0 "[ . 1]" 1
167 1 2 LEU QD 1 4 LYS QE 5.000 . 9.000 3.792 3.294 4.056 . 0 0 "[ . 1]" 1
168 1 2 LEU HG 1 4 LYS QE 3.400 . 4.400 4.408 4.316 4.459 0.059 9 0 "[ . 1]" 1
169 1 2 LEU H 1 4 LYS H 5.000 . 5.000 2.824 2.370 3.056 . 0 0 "[ . 1]" 1
170 1 4 LYS H 1 6 PHE H 5.000 . 5.000 3.991 3.817 4.266 . 0 0 "[ . 1]" 1
171 1 4 LYS H 1 7 LYS H 5.000 . 5.000 4.720 4.522 4.986 . 0 0 "[ . 1]" 1
172 1 2 LEU QB 1 5 LYS QE 3.400 . 5.400 5.093 4.405 5.418 0.018 10 0 "[ . 1]" 1
173 1 5 LYS HA 1 8 LYS QB 5.000 . 6.000 2.873 2.327 3.570 . 0 0 "[ . 1]" 1
174 1 2 LEU QB 1 5 LYS QD 5.000 . 7.000 3.687 3.021 4.416 . 0 0 "[ . 1]" 1
175 1 2 LEU QD 1 5 LYS QE 5.000 . 9.000 4.040 2.644 5.496 . 0 0 "[ . 1]" 1
176 1 3 TYR QD 1 5 LYS QE 5.000 . 9.000 6.608 4.518 7.416 . 0 0 "[ . 1]" 1
177 1 3 TYR QE 1 5 LYS QE 5.000 . 9.000 7.659 5.472 8.519 . 0 0 "[ . 1]" 1
178 1 5 LYS QG 1 8 LYS H 5.000 . 6.000 4.265 4.186 4.360 . 0 0 "[ . 1]" 1
179 1 2 LEU H 1 5 LYS H 5.000 . 5.000 4.276 2.840 4.673 . 0 0 "[ . 1]" 1
180 1 5 LYS H 1 7 LYS H 5.000 . 5.000 3.846 3.521 4.278 . 0 0 "[ . 1]" 1
181 1 5 LYS H 1 8 LYS H 5.000 . 5.000 4.796 4.427 4.988 . 0 0 "[ . 1]" 1
182 1 3 TYR QD 1 6 PHE HA 5.000 . 8.000 6.262 6.145 6.588 . 0 0 "[ . 1]" 1
183 1 3 TYR QE 1 6 PHE HA 5.000 . 8.000 8.088 8.005 8.236 0.236 10 0 "[ . 1]" 1
184 1 6 PHE HA 1 8 LYS QB 5.000 . 6.000 4.809 3.523 5.342 . 0 0 "[ . 1]" 1
185 1 6 PHE HA 1 8 LYS QD 3.400 . 4.400 4.132 2.970 4.665 0.265 10 0 "[ . 1]" 1
186 1 6 PHE HA 1 8 LYS QG 5.000 . 6.000 4.241 3.372 5.343 . 0 0 "[ . 1]" 1
187 1 6 PHE HA 1 9 LYS QB 3.400 . 4.400 2.980 2.673 3.373 . 0 0 "[ . 1]" 1
188 1 6 PHE HA 1 9 LYS QG 5.000 . 6.000 4.193 3.374 5.021 . 0 0 "[ . 1]" 1
189 1 3 TYR QD 1 6 PHE QB 5.000 . 9.000 4.336 4.184 4.746 . 0 0 "[ . 1]" 1
190 1 3 TYR QE 1 6 PHE QB 5.000 . 9.000 5.931 5.819 6.092 . 0 0 "[ . 1]" 1
191 1 4 LYS QD 1 6 PHE QB 5.000 . 7.000 6.053 5.536 7.117 0.117 10 0 "[ . 1]" 1
192 1 4 LYS H 1 6 PHE QB 5.000 . 6.000 5.170 4.882 6.213 0.213 9 0 "[ . 1]" 1
193 1 6 PHE QB 1 8 LYS H 5.000 . 6.000 4.658 4.337 4.861 . 0 0 "[ . 1]" 1
194 1 6 PHE QB 1 9 LYS QG 5.000 . 7.000 4.923 3.409 5.947 . 0 0 "[ . 1]" 1
195 1 6 PHE QB 1 10 LEU H 5.000 . 6.000 4.435 4.215 4.575 . 0 0 "[ . 1]" 1
196 1 6 PHE QD 1 8 LYS H 5.000 . 8.000 5.042 4.225 5.399 . 0 0 "[ . 1]" 1
197 1 6 PHE H 1 8 LYS H 5.000 . 5.000 4.070 3.823 4.278 . 0 0 "[ . 1]" 1
198 1 3 TYR QD 1 7 LYS QB 5.000 . 9.000 6.569 5.877 7.136 . 0 0 "[ . 1]" 1
199 1 7 LYS QB 1 10 LEU H 3.400 . 4.400 4.483 4.431 4.529 0.129 5 0 "[ . 1]" 1
200 1 7 LYS QE 1 11 LEU QD 3.400 . 7.400 2.158 1.821 3.135 . 0 0 "[ . 1]" 1
201 1 7 LYS H 1 10 LEU H 5.000 . 5.000 4.377 4.222 4.622 . 0 0 "[ . 1]" 1
202 1 7 LYS QG 1 9 LYS H 5.000 . 6.000 4.704 4.438 5.417 . 0 0 "[ . 1]" 1
203 1 5 LYS QG 1 8 LYS HA 5.000 . 6.000 6.076 6.002 6.223 0.223 9 0 "[ . 1]" 1
204 1 8 LYS HA 1 10 LEU H 5.000 . 5.000 4.286 4.151 4.579 . 0 0 "[ . 1]" 1
205 1 8 LYS HA 1 11 LEU HG 3.400 . 3.400 3.421 3.269 3.467 0.067 10 0 "[ . 1]" 1
206 1 8 LYS QB 1 10 LEU H 5.000 . 6.000 4.749 4.106 5.108 . 0 0 "[ . 1]" 1
207 1 6 PHE QE 1 8 LYS QD 5.000 . 9.000 6.859 5.773 7.534 . 0 0 "[ . 1]" 1
208 1 8 LYS QD 1 10 LEU H 5.000 . 6.000 4.408 4.162 4.965 . 0 0 "[ . 1]" 1
209 1 9 LYS QG 1 10 LEU H 5.000 . 6.000 3.817 2.656 4.626 . 0 0 "[ . 1]" 1
210 1 6 PHE H 1 8 LYS QG 5.000 . 6.000 5.121 4.387 6.107 0.107 8 0 "[ . 1]" 1
211 1 6 PHE QE 1 8 LYS QE 5.000 . 9.000 7.808 6.850 8.990 . 0 0 "[ . 1]" 1
212 1 8 LYS H 1 11 LEU H 5.000 . 7.000 4.555 4.467 4.689 . 0 0 "[ . 1]" 1
213 1 7 LYS H 1 9 LYS H 5.000 . 5.000 4.193 3.964 4.578 . 0 0 "[ . 1]" 1
214 1 9 LYS QG 1 12 LYS H 5.000 . 6.000 5.222 4.842 5.589 . 0 0 "[ . 1]" 1
215 1 10 LEU HA 1 13 SER QB 5.000 . 6.000 2.863 2.508 3.155 . 0 0 "[ . 1]" 1
216 1 6 PHE QD 1 10 LEU QD 5.000 . 11.000 4.651 3.950 4.968 . 0 0 "[ . 1]" 1
217 1 6 PHE QE 1 10 LEU QD 5.000 . 11.000 6.017 4.635 6.471 . 0 0 "[ . 1]" 1
218 1 6 PHE HZ 1 10 LEU QD 5.000 . 8.000 7.577 6.124 8.056 0.056 5 0 "[ . 1]" 1
219 1 10 LEU QD 1 14 LEU H 5.000 . 8.000 4.278 3.742 4.973 . 0 0 "[ . 1]" 1
220 1 11 LEU HA 1 13 SER QB 5.000 . 6.000 5.342 5.176 5.567 . 0 0 "[ . 1]" 1
221 1 7 LYS H 1 11 LEU QB 5.000 . 6.000 5.944 5.841 6.047 0.047 5 0 "[ . 1]" 1
222 1 12 LYS QD 1 14 LEU H 5.000 . 6.000 4.340 3.869 4.530 . 0 0 "[ . 1]" 1
223 1 7 LYS QG 1 11 LEU QD 3.400 . 7.400 4.084 2.363 4.940 . 0 0 "[ . 1]" 1
224 1 11 LEU QD 1 14 LEU H 5.000 . 8.000 4.715 4.509 4.885 . 0 0 "[ . 1]" 1
225 1 12 LYS QG 1 14 LEU H 5.000 . 6.000 4.702 4.361 5.020 . 0 0 "[ . 1]" 1
226 1 12 LYS QB 1 14 LEU H 5.000 . 6.000 4.811 4.667 5.060 . 0 0 "[ . 1]" 1
227 1 12 LYS H 1 14 LEU QB 5.000 . 6.000 4.177 4.053 4.300 . 0 0 "[ . 1]" 1
228 1 12 LYS H 1 14 LEU H 5.000 . 5.000 3.856 3.624 3.995 . 0 0 "[ . 1]" 1
229 1 10 LEU H 1 12 LYS H 5.000 . 5.000 4.267 4.105 4.525 . 0 0 "[ . 1]" 1
230 1 13 SER HA 1 16 ARG QB 5.000 . 6.000 5.316 4.885 5.544 . 0 0 "[ . 1]" 1
231 1 13 SER HA 1 16 ARG QD 5.000 . 6.000 5.819 5.494 6.059 0.059 5 0 "[ . 1]" 1
232 1 10 LEU H 1 13 SER QB 5.000 . 6.000 5.118 4.693 5.687 . 0 0 "[ . 1]" 1
233 1 10 LEU QB 1 13 SER QB 5.000 . 7.000 4.572 3.682 4.913 . 0 0 "[ . 1]" 1
234 1 14 LEU HA 1 17 LEU QD 5.000 . 8.000 7.636 7.158 7.946 . 0 0 "[ . 1]" 1
235 1 10 LEU HG 1 14 LEU QD 5.000 . 8.000 4.454 4.083 5.670 . 0 0 "[ . 1]" 1
236 1 11 LEU HG 1 14 LEU QD 5.000 . 8.000 4.610 3.945 4.973 . 0 0 "[ . 1]" 1
237 1 11 LEU H 1 14 LEU H 5.000 . 5.000 4.091 3.859 4.237 . 0 0 "[ . 1]" 1
238 1 15 LYS HA 1 17 LEU QD 5.000 . 8.000 7.667 7.174 7.817 . 0 0 "[ . 1]" 1
239 1 16 ARG HA 1 18 GLY H 5.000 . 5.000 4.645 4.581 4.688 . 0 0 "[ . 1]" 1
240 1 14 LEU QB 1 17 LEU QB 5.000 . 7.000 7.083 7.046 7.137 0.137 5 0 "[ . 1]" 1
241 1 16 ARG HE 1 18 GLY QA 5.000 . 7.000 4.098 3.336 4.991 . 0 0 "[ . 1]" 1
242 1 16 ARG H 1 18 GLY H 5.000 . 5.000 4.515 4.460 4.631 . 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 71
_Distance_constraint_stats_list.Viol_count 73
_Distance_constraint_stats_list.Viol_total 55.577
_Distance_constraint_stats_list.Viol_max 0.200
_Distance_constraint_stats_list.Viol_rms 0.0276
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0761
_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 0.312 0.073 5 0 "[ . 1]"
1 4 LYS 0.277 0.112 3 0 "[ . 1]"
1 5 LYS 0.277 0.112 3 0 "[ . 1]"
1 6 PHE 0.312 0.073 5 0 "[ . 1]"
1 7 LYS 1.188 0.156 9 0 "[ . 1]"
1 8 LYS 1.300 0.156 9 0 "[ . 1]"
1 9 LYS 1.526 0.183 7 0 "[ . 1]"
1 10 LEU 3.495 0.200 5 0 "[ . 1]"
1 11 LEU 4.262 0.200 5 0 "[ . 1]"
1 12 LYS 3.031 0.200 5 0 "[ . 1]"
1 13 SER 1.346 0.136 5 0 "[ . 1]"
1 14 LEU 1.617 0.200 5 0 "[ . 1]"
1 15 LYS 1.927 0.183 7 0 "[ . 1]"
1 16 ARG 1.115 0.136 5 0 "[ . 1]"
1 17 LEU 0.259 0.047 1 0 "[ . 1]"
1 18 GLY 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 1 ALA HA 1 3 TYR QE 5.000 . 8.000 5.436 4.921 5.678 . 0 0 "[ . 1]" 2
2 1 1 ALA HA 1 3 TYR QD 5.000 . 8.000 4.537 4.428 4.662 . 0 0 "[ . 1]" 2
3 1 13 SER H 1 14 LEU HA 3.400 . 3.400 3.366 3.304 3.395 . 0 0 "[ . 1]" 2
4 1 2 LEU QB 1 6 PHE QD 3.400 . 7.400 3.234 2.709 4.377 . 0 0 "[ . 1]" 2
5 1 2 LEU QB 1 6 PHE QE 5.000 . 9.000 3.415 2.834 4.663 . 0 0 "[ . 1]" 2
6 1 2 LEU QD 1 3 TYR H 3.400 . 6.400 2.035 1.866 2.698 . 0 0 "[ . 1]" 2
7 1 2 LEU QD 1 4 LYS QD 2.800 . 6.800 2.945 2.342 3.376 . 0 0 "[ . 1]" 2
8 1 2 LEU QB 1 3 TYR HA 3.400 . 4.400 3.920 3.826 3.996 . 0 0 "[ . 1]" 2
9 1 3 TYR HA 1 5 LYS QB 3.400 . 4.400 4.079 4.045 4.220 . 0 0 "[ . 1]" 2
10 1 3 TYR HA 1 5 LYS H 3.400 . 3.400 3.223 3.123 3.268 . 0 0 "[ . 1]" 2
11 1 2 LEU QD 1 4 LYS HA 3.400 . 6.400 2.324 1.951 2.669 . 0 0 "[ . 1]" 2
12 1 10 LEU HA 1 13 SER H 2.800 . 2.800 2.886 2.829 2.936 0.136 5 0 "[ . 1]" 2
13 1 3 TYR QD 1 4 LYS HA 3.400 . 6.400 5.713 5.646 5.757 . 0 0 "[ . 1]" 2
14 1 10 LEU HA 1 14 LEU H 2.800 . 2.800 2.934 2.874 3.000 0.200 5 0 "[ . 1]" 2
15 1 11 LEU QB 1 14 LEU HA 5.000 . 6.000 4.879 4.825 4.928 . 0 0 "[ . 1]" 2
16 1 4 LYS HA 1 6 PHE QB 5.000 . 6.000 3.836 3.607 4.343 . 0 0 "[ . 1]" 2
17 1 4 LYS QB 1 6 PHE H 2.800 . 3.800 2.558 2.423 2.761 . 0 0 "[ . 1]" 2
18 1 3 TYR H 1 4 LYS QD 3.400 . 4.400 3.546 3.125 3.916 . 0 0 "[ . 1]" 2
19 1 4 LYS QD 1 5 LYS H 3.400 . 4.400 2.217 1.688 3.634 0.112 3 0 "[ . 1]" 2
20 1 5 LYS HA 1 10 LEU QD 3.400 . 6.400 2.045 1.838 2.746 . 0 0 "[ . 1]" 2
21 1 5 LYS HA 1 6 PHE QB 5.000 . 6.000 5.272 5.218 5.320 . 0 0 "[ . 1]" 2
22 1 5 LYS HA 1 7 LYS QB 5.000 . 6.000 4.981 4.519 5.392 . 0 0 "[ . 1]" 2
23 1 5 LYS HA 1 7 LYS H 5.000 . 5.000 3.864 3.597 4.283 . 0 0 "[ . 1]" 2
24 1 5 LYS HA 1 7 LYS QG 2.800 . 3.800 2.702 1.872 3.037 . 0 0 "[ . 1]" 2
25 1 1 ALA MB 1 3 TYR H 5.000 . 6.000 4.321 3.616 4.642 . 0 0 "[ . 1]" 2
26 1 3 TYR H 1 5 LYS H 2.800 . 2.800 2.446 2.281 2.564 . 0 0 "[ . 1]" 2
27 1 3 TYR H 1 6 PHE HA 5.000 . 5.000 3.226 2.902 3.441 . 0 0 "[ . 1]" 2
28 1 5 LYS QB 1 6 PHE HA 5.000 . 6.000 4.320 4.210 4.399 . 0 0 "[ . 1]" 2
29 1 3 TYR H 1 6 PHE QB 5.000 . 6.000 4.376 4.217 4.526 . 0 0 "[ . 1]" 2
30 1 2 LEU QB 1 6 PHE QB 5.000 . 7.000 4.494 4.198 4.643 . 0 0 "[ . 1]" 2
31 1 3 TYR H 1 6 PHE QD 5.000 . 8.000 4.483 4.399 4.720 . 0 0 "[ . 1]" 2
32 1 3 TYR H 1 6 PHE HZ 5.000 . 5.000 4.984 4.737 5.073 0.073 5 0 "[ . 1]" 2
33 1 3 TYR H 1 6 PHE QE 5.000 . 8.000 4.552 4.510 4.631 . 0 0 "[ . 1]" 2
34 1 3 TYR H 1 6 PHE H 2.800 . 2.800 2.663 2.507 2.782 . 0 0 "[ . 1]" 2
35 1 6 PHE H 1 7 LYS QB 5.000 . 6.000 4.449 4.214 4.761 . 0 0 "[ . 1]" 2
36 1 7 LYS QB 1 8 LYS H 2.800 . 3.800 3.222 3.030 3.325 . 0 0 "[ . 1]" 2
37 1 7 LYS QD 1 8 LYS H 3.400 . 4.400 3.607 1.991 3.938 . 0 0 "[ . 1]" 2
38 1 7 LYS QD 1 10 LEU H 5.000 . 6.000 4.450 4.234 4.598 . 0 0 "[ . 1]" 2
39 1 7 LYS QE 1 10 LEU H 5.000 . 6.000 4.010 3.871 4.178 . 0 0 "[ . 1]" 2
40 1 7 LYS QB 1 8 LYS HA 5.000 . 6.000 4.325 4.154 4.382 . 0 0 "[ . 1]" 2
41 1 4 LYS QD 1 5 LYS HA 3.400 . 4.400 2.669 2.341 2.931 . 0 0 "[ . 1]" 2
42 1 5 LYS H 1 8 LYS QB 5.000 . 6.000 4.544 4.321 4.695 . 0 0 "[ . 1]" 2
43 1 6 PHE QD 1 7 LYS QB 5.000 . 9.000 3.990 2.744 4.343 . 0 0 "[ . 1]" 2
44 1 6 PHE QD 1 7 LYS QG 5.000 . 9.000 4.587 3.845 5.380 . 0 0 "[ . 1]" 2
45 1 6 PHE QD 1 7 LYS QG 5.000 . 9.000 4.400 3.777 4.954 . 0 0 "[ . 1]" 2
46 1 8 LYS H 1 10 LEU H 2.800 . 2.800 2.357 2.281 2.417 . 0 0 "[ . 1]" 2
47 1 9 LYS HA 1 12 LYS H 3.400 . 3.400 3.472 3.428 3.583 0.183 7 0 "[ . 1]" 2
48 1 9 LYS H 1 10 LEU H 2.800 . 2.800 2.406 2.291 2.611 . 0 0 "[ . 1]" 2
49 1 9 LYS H 1 11 LEU H 3.400 . 3.400 3.409 3.186 3.499 0.099 1 0 "[ . 1]" 2
50 1 7 LYS HA 1 8 LYS H 2.800 . 2.800 2.919 2.881 2.956 0.156 9 0 "[ . 1]" 2
51 1 9 LYS H 1 10 LEU QD 3.400 . 6.400 2.073 1.872 2.903 . 0 0 "[ . 1]" 2
52 1 10 LEU QD 1 11 LEU QB 2.800 . 6.800 2.979 2.334 3.384 . 0 0 "[ . 1]" 2
53 1 10 LEU QD 1 11 LEU H 3.400 . 6.400 3.824 3.572 3.950 . 0 0 "[ . 1]" 2
54 1 8 LYS H 1 10 LEU HG 3.400 . 4.400 4.270 3.204 4.462 0.062 1 0 "[ . 1]" 2
55 1 7 LYS QD 1 11 LEU QD 2.800 . 6.800 3.270 2.057 3.646 . 0 0 "[ . 1]" 2
56 1 10 LEU QB 1 11 LEU QD 2.800 . 6.800 4.101 3.715 4.480 . 0 0 "[ . 1]" 2
57 1 11 LEU QD 1 14 LEU QB 2.800 . 6.800 3.680 2.855 3.992 . 0 0 "[ . 1]" 2
58 1 11 LEU QD 1 12 LYS H 5.000 . 8.000 2.970 2.756 3.657 . 0 0 "[ . 1]" 2
59 1 14 LEU QD 1 18 GLY H 3.400 . 6.400 3.631 2.882 3.827 . 0 0 "[ . 1]" 2
60 1 9 LYS H 1 11 LEU HG 5.000 . 5.000 4.394 4.162 5.087 0.087 2 0 "[ . 1]" 2
61 1 12 LYS QG 1 13 SER H 3.400 . 4.400 2.585 2.085 3.019 . 0 0 "[ . 1]" 2
62 1 10 LEU HG 1 14 LEU QD 3.400 . 7.400 3.943 3.763 4.179 . 0 0 "[ . 1]" 2
63 1 11 LEU QD 1 12 LYS QB 3.400 . 7.400 3.367 2.984 4.430 . 0 0 "[ . 1]" 2
64 1 11 LEU QD 1 12 LYS QD 3.400 . 7.400 4.600 4.404 4.960 . 0 0 "[ . 1]" 2
65 1 13 SER H 1 14 LEU HG 3.400 . 3.400 2.899 1.979 3.304 . 0 0 "[ . 1]" 2
66 1 4 LYS QD 1 7 LYS QG 3.400 . 5.400 3.908 3.430 4.252 . 0 0 "[ . 1]" 2
67 1 12 LYS QB 1 13 SER HA 5.000 . 6.000 4.439 4.349 4.521 . 0 0 "[ . 1]" 2
68 1 11 LEU HG 1 13 SER HA 3.400 . 4.400 3.628 2.498 3.963 . 0 0 "[ . 1]" 2
69 1 15 LYS QD 1 17 LEU H 3.400 . 4.400 3.266 2.234 3.875 . 0 0 "[ . 1]" 2
70 1 15 LYS H 1 17 LEU H 2.800 . 2.800 2.826 2.809 2.847 0.047 1 0 "[ . 1]" 2
71 1 14 LEU H 1 17 LEU H 2.800 . 2.800 1.845 1.812 1.938 . 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 22
_Distance_constraint_stats_list.Viol_count 72
_Distance_constraint_stats_list.Viol_total 77.235
_Distance_constraint_stats_list.Viol_max 0.337
_Distance_constraint_stats_list.Viol_rms 0.0681
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0351
_Distance_constraint_stats_list.Viol_average_violations_only 0.1073
_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 1.001 0.155 3 0 "[ . 1]"
1 3 TYR 0.081 0.066 9 0 "[ . 1]"
1 4 LYS 1.419 0.192 10 0 "[ . 1]"
1 5 LYS 0.912 0.248 10 0 "[ . 1]"
1 6 PHE 1.008 0.155 3 0 "[ . 1]"
1 7 LYS 0.497 0.078 8 0 "[ . 1]"
1 8 LYS 2.266 0.192 10 0 "[ . 1]"
1 9 LYS 1.327 0.248 10 0 "[ . 1]"
1 10 LEU 0.007 0.007 5 0 "[ . 1]"
1 11 LEU 0.490 0.078 8 0 "[ . 1]"
1 12 LYS 3.397 0.337 8 0 "[ . 1]"
1 13 SER 0.416 0.086 8 0 "[ . 1]"
1 14 LEU 0.000 0.000 . 0 "[ . 1]"
1 15 LYS 0.074 0.053 7 0 "[ . 1]"
1 16 ARG 2.550 0.337 8 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 2.463 2.031 2.555 0.155 3 0 "[ . 1]" 3
2 1 2 LEU O 1 6 PHE N 3.300 2.500 3.500 3.356 2.935 3.437 . 0 0 "[ . 1]" 3
3 1 3 TYR O 1 7 LYS H 2.200 . 2.400 2.227 2.030 2.466 0.066 9 0 "[ . 1]" 3
4 1 3 TYR O 1 7 LYS N 3.300 2.500 3.500 2.987 2.829 3.237 . 0 0 "[ . 1]" 3
5 1 4 LYS O 1 8 LYS H 2.200 . 2.400 2.542 2.488 2.592 0.192 10 0 "[ . 1]" 3
6 1 4 LYS O 1 8 LYS N 3.300 2.500 3.500 3.329 3.179 3.415 . 0 0 "[ . 1]" 3
7 1 5 LYS O 1 9 LYS H 2.200 . 2.400 2.483 2.359 2.648 0.248 10 0 "[ . 1]" 3
8 1 5 LYS O 1 9 LYS N 3.300 2.500 3.500 3.378 3.276 3.539 0.039 10 0 "[ . 1]" 3
9 1 6 PHE O 1 10 LEU H 2.200 . 2.400 1.850 1.693 2.066 0.007 5 0 "[ . 1]" 3
10 1 6 PHE O 1 10 LEU N 3.300 2.500 3.500 2.664 2.524 2.928 . 0 0 "[ . 1]" 3
11 1 7 LYS O 1 11 LEU H 2.200 . 2.400 1.915 1.775 2.135 . 0 0 "[ . 1]" 3
12 1 7 LYS O 1 11 LEU N 3.300 2.500 3.500 2.459 2.422 2.506 0.078 8 0 "[ . 1]" 3
13 1 8 LYS O 1 12 LYS H 2.200 . 2.400 2.485 2.420 2.533 0.133 2 0 "[ . 1]" 3
14 1 8 LYS O 1 12 LYS N 3.300 2.500 3.500 3.407 3.302 3.500 . 0 0 "[ . 1]" 3
15 1 9 LYS O 1 13 SER H 2.200 . 2.400 2.442 2.415 2.486 0.086 8 0 "[ . 1]" 3
16 1 9 LYS O 1 13 SER N 3.300 2.500 3.500 3.408 3.333 3.472 . 0 0 "[ . 1]" 3
17 1 10 LEU O 1 14 LEU H 2.200 . 2.400 1.938 1.709 2.315 . 0 0 "[ . 1]" 3
18 1 10 LEU O 1 14 LEU N 3.300 2.500 3.500 2.674 2.500 3.003 . 0 0 "[ . 1]" 3
19 1 11 LEU O 1 15 LYS H 2.200 . 2.400 2.358 2.223 2.453 0.053 7 0 "[ . 1]" 3
20 1 11 LEU O 1 15 LYS N 3.300 2.500 3.500 3.321 3.179 3.430 . 0 0 "[ . 1]" 3
21 1 12 LYS O 1 16 ARG H 2.200 . 2.400 2.655 2.528 2.737 0.337 8 0 "[ . 1]" 3
22 1 12 LYS O 1 16 ARG N 3.300 2.500 3.500 3.045 2.986 3.105 . 0 0 "[ . 1]" 3
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