NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630615 |
6cos   |
30431 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cos
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 355
_Distance_constraint_stats_list.Viol_count 3699
_Distance_constraint_stats_list.Viol_total 21095.930
_Distance_constraint_stats_list.Viol_max 0.607
_Distance_constraint_stats_list.Viol_rms 0.1745
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1486
_Distance_constraint_stats_list.Viol_average_violations_only 0.2852
_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 MET 52.446 0.584 17 17 "[**-** *********+ **]"
1 3 ARG 113.336 0.607 5 10 "[ *- + ** * ** * *2]"
1 4 LEU 172.307 0.520 13 7 "[- *. * 1* + .* *]"
1 5 SER 135.089 0.607 5 20 [****+**********-****]
1 6 LYS 14.287 0.312 19 0 "[ . 1 . 2]"
1 7 PHE 304.198 0.528 5 20 [****+**********-****]
1 8 PHE 272.099 0.528 5 20 [*-**+***************]
1 9 ARG 150.184 0.512 8 15 "[ **** +***** * -***]"
1 10 ASP 154.629 0.524 18 20 [****************-+**]
1 12 ILE 185.615 0.496 8 0 "[ . 1 . 2]"
1 13 LEU 184.770 0.461 5 0 "[ . 1 . 2]"
1 14 GLN 98.033 0.462 14 0 "[ . 1 . 2]"
1 15 ARG 94.085 0.496 8 0 "[ . 1 . 2]"
1 16 LYS 46.307 0.493 7 0 "[ . 1 . 2]"
1 17 LYS 41.411 0.495 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 2 MET HA 1 2 MET ME 2.300 . 3.500 2.227 2.095 3.880 0.380 5 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET QG 2.500 . 3.200 3.025 2.974 3.617 0.417 5 0 "[ . 1 . 2]" 1
3 1 2 MET ME 1 2 MET QG 2.300 . 3.100 2.343 1.904 2.386 . 0 0 "[ . 1 . 2]" 1
4 1 2 MET HA 1 3 ARG QB 2.500 2.100 3.400 3.841 3.699 3.984 0.584 17 10 "[ ** - ** * ** + *2]" 1
5 1 2 MET HA 1 3 ARG H 2.400 . 3.200 2.585 2.306 2.658 . 0 0 "[ . 1 . 2]" 1
6 1 2 MET QB 1 3 ARG H 2.700 . 3.600 1.992 1.858 2.440 . 0 0 "[ . 1 . 2]" 1
7 1 2 MET ME 1 3 ARG HA 2.500 . 3.400 3.772 2.442 3.921 0.521 19 8 "[ *- . *1 * ** * +2]" 1
8 1 2 MET ME 1 3 ARG H 2.400 . 3.200 1.546 1.455 3.240 0.145 12 0 "[ . 1 . 2]" 1
9 1 2 MET QG 1 3 ARG H 2.700 . 3.500 3.446 3.393 3.512 0.012 5 0 "[ . 1 . 2]" 1
10 1 2 MET HA 1 4 LEU H 2.600 . 3.500 3.913 3.451 4.020 0.520 13 7 "[- *. * 1* + .* *]" 1
11 1 2 MET QB 1 4 LEU QD 2.600 . 3.200 2.901 2.182 2.961 . 0 0 "[ . 1 . 2]" 1
12 1 2 MET QB 1 4 LEU H 2.700 . 3.500 2.260 2.215 2.684 . 0 0 "[ . 1 . 2]" 1
13 1 2 MET ME 1 4 LEU QD 2.400 . 3.600 1.988 1.841 3.975 0.375 5 0 "[ . 1 . 2]" 1
14 1 2 MET ME 1 4 LEU H 2.500 . 3.400 2.083 2.003 3.396 . 0 0 "[ . 1 . 2]" 1
15 1 2 MET QG 1 4 LEU QD 3.100 . 3.200 2.145 2.082 3.163 . 0 0 "[ . 1 . 2]" 1
16 1 2 MET QG 1 4 LEU H 2.600 . 3.500 3.638 3.511 3.658 0.158 9 0 "[ . 1 . 2]" 1
17 1 2 MET HA 1 5 SER H 2.600 . 4.600 4.734 4.689 4.970 0.370 5 0 "[ . 1 . 2]" 1
18 1 2 MET QB 1 5 SER QB 2.500 . 3.200 1.807 1.713 3.377 0.177 5 0 "[ . 1 . 2]" 1
19 1 2 MET QB 1 5 SER H 2.500 . 3.400 2.136 2.068 3.221 . 0 0 "[ . 1 . 2]" 1
20 1 2 MET ME 1 5 SER QB 2.500 . 3.400 3.608 1.993 3.700 0.300 8 0 "[ . 1 . 2]" 1
21 1 2 MET ME 1 5 SER H 2.400 . 3.200 3.255 3.002 3.271 0.071 9 0 "[ . 1 . 2]" 1
22 1 2 MET QG 1 5 SER H 2.600 . 3.500 3.520 2.840 3.565 0.065 4 0 "[ . 1 . 2]" 1
23 1 2 MET QB 1 7 PHE QE 2.700 . 6.600 7.002 6.815 7.039 0.439 3 0 "[ . 1 . 2]" 1
24 1 2 MET QB 1 8 PHE QE 2.700 . 3.600 2.332 2.301 2.705 . 0 0 "[ . 1 . 2]" 1
25 1 2 MET QB 1 8 PHE HZ 2.700 . 3.600 1.976 1.887 3.098 . 0 0 "[ . 1 . 2]" 1
26 1 3 ARG HA 1 3 ARG QB 2.300 . 3.100 2.466 2.423 2.471 . 0 0 "[ . 1 . 2]" 1
27 1 3 ARG HA 1 3 ARG QD 2.400 . 3.200 3.236 3.080 3.397 0.197 5 0 "[ . 1 . 2]" 1
28 1 3 ARG HA 1 3 ARG QG 2.300 . 3.100 2.288 2.245 2.387 . 0 0 "[ . 1 . 2]" 1
29 1 3 ARG H 1 3 ARG HA 2.400 . 3.200 2.863 2.850 2.906 . 0 0 "[ . 1 . 2]" 1
30 1 3 ARG QB 1 3 ARG QD 2.300 . 3.000 2.098 2.053 2.267 . 0 0 "[ . 1 . 2]" 1
31 1 3 ARG QB 1 3 ARG HE 2.500 . 3.400 3.215 2.840 3.520 0.120 14 0 "[ . 1 . 2]" 1
32 1 3 ARG H 1 3 ARG QB 2.400 . 3.200 2.308 2.238 2.478 . 0 0 "[ . 1 . 2]" 1
33 1 3 ARG QD 1 3 ARG HE 2.500 . 3.400 2.551 2.307 2.567 . 0 0 "[ . 1 . 2]" 1
34 1 3 ARG QD 1 3 ARG QG 2.300 . 3.100 2.095 2.090 2.108 . 0 0 "[ . 1 . 2]" 1
35 1 3 ARG H 1 3 ARG QD 2.600 . 3.700 3.341 2.512 4.103 0.403 13 0 "[ . 1 . 2]" 1
36 1 3 ARG HE 1 3 ARG QG 2.600 . 3.500 2.099 2.045 2.686 . 0 0 "[ . 1 . 2]" 1
37 1 3 ARG H 1 3 ARG QG 2.500 . 3.800 3.923 3.757 4.063 0.263 13 0 "[ . 1 . 2]" 1
38 1 3 ARG HA 1 4 LEU QD 2.500 . 3.800 4.213 4.109 4.227 0.427 18 0 "[ . 1 . 2]" 1
39 1 3 ARG HA 1 4 LEU HG 2.300 . 4.700 4.723 4.392 4.750 0.050 13 0 "[ . 1 . 2]" 1
40 1 3 ARG HA 1 4 LEU H 2.300 . 3.100 3.338 3.238 3.356 0.256 7 0 "[ . 1 . 2]" 1
41 1 3 ARG QB 1 4 LEU HA 2.500 . 3.400 3.597 3.579 3.635 0.235 5 0 "[ . 1 . 2]" 1
42 1 3 ARG QB 1 4 LEU QD 2.500 . 3.200 2.152 2.079 2.638 . 0 0 "[ . 1 . 2]" 1
43 1 3 ARG QB 1 4 LEU H 2.300 . 3.100 2.628 2.572 2.918 . 0 0 "[ . 1 . 2]" 1
44 1 3 ARG QD 1 4 LEU QD 2.500 . 3.400 3.301 3.092 3.473 0.073 10 0 "[ . 1 . 2]" 1
45 1 3 ARG QD 1 4 LEU H 2.600 . 3.500 3.716 3.667 3.784 0.284 2 0 "[ . 1 . 2]" 1
46 1 3 ARG H 1 4 LEU HA 2.700 . 3.800 4.113 3.835 4.145 0.345 8 0 "[ . 1 . 2]" 1
47 1 3 ARG H 1 4 LEU QB 2.200 . 3.600 4.018 3.828 4.043 0.443 6 0 "[ . 1 . 2]" 1
48 1 3 ARG H 1 4 LEU HG 2.300 . 3.100 2.271 2.084 2.299 . 0 0 "[ . 1 . 2]" 1
49 1 3 ARG H 1 4 LEU H 2.500 . 3.400 1.450 1.318 1.481 0.282 5 0 "[ . 1 . 2]" 1
50 1 3 ARG HA 1 5 SER H 2.600 . 3.800 4.211 3.932 4.243 0.443 13 0 "[ . 1 . 2]" 1
51 1 3 ARG QB 1 5 SER QB . 3.200 4.600 5.079 5.040 5.207 0.607 5 8 "[ * + -1 * ** * *2]" 1
52 1 3 ARG QB 1 5 SER H 2.300 . 4.000 4.390 4.363 4.539 0.539 5 1 "[ + 1 . 2]" 1
53 1 3 ARG H 1 5 SER H 2.600 . 3.500 2.982 2.847 3.254 . 0 0 "[ . 1 . 2]" 1
54 1 3 ARG HA 1 7 PHE H 2.400 . 5.900 6.362 6.336 6.379 0.479 11 0 "[ . 1 . 2]" 1
55 1 3 ARG QB 1 7 PHE QD 2.600 . 5.100 5.419 5.402 5.456 0.356 5 0 "[ . 1 . 2]" 1
56 1 3 ARG QB 1 7 PHE QE 2.700 . 6.300 6.493 6.473 6.624 0.324 5 0 "[ . 1 . 2]" 1
57 1 4 LEU HA 1 4 LEU QB 2.400 . 3.000 2.174 2.173 2.178 . 0 0 "[ . 1 . 2]" 1
58 1 4 LEU HA 1 4 LEU QD 2.300 . 3.000 2.701 2.688 2.740 . 0 0 "[ . 1 . 2]" 1
59 1 4 LEU H 1 4 LEU HA 2.300 . 3.100 2.785 2.726 2.801 . 0 0 "[ . 1 . 2]" 1
60 1 4 LEU QB 1 4 LEU QD 2.300 . 3.100 1.832 1.829 1.843 . 0 0 "[ . 1 . 2]" 1
61 1 4 LEU H 1 4 LEU QB 2.300 . 3.100 2.822 2.784 2.831 . 0 0 "[ . 1 . 2]" 1
62 1 4 LEU QD 1 4 LEU HG 2.200 . 3.000 1.872 1.859 1.875 . 0 0 "[ . 1 . 2]" 1
63 1 4 LEU H 1 4 LEU QD 2.400 . 3.200 2.033 1.866 2.061 . 0 0 "[ . 1 . 2]" 1
64 1 4 LEU H 1 4 LEU HG 2.300 . 3.100 1.465 1.414 1.470 0.086 5 0 "[ . 1 . 2]" 1
65 1 4 LEU QB 1 5 SER QB 2.600 . 3.700 3.672 3.666 3.715 0.015 5 0 "[ . 1 . 2]" 1
66 1 4 LEU QD 1 5 SER QB 2.600 . 3.500 3.732 3.710 3.735 0.235 14 0 "[ . 1 . 2]" 1
67 1 4 LEU QD 1 5 SER H 2.400 . 3.200 3.082 3.052 3.086 . 0 0 "[ . 1 . 2]" 1
68 1 4 LEU QD 1 5 SER HA 2.500 . 3.700 4.002 3.976 4.008 0.308 19 0 "[ . 1 . 2]" 1
69 1 4 LEU HG 1 5 SER QB 2.200 . 3.000 3.466 3.454 3.475 0.475 7 0 "[ . 1 . 2]" 1
70 1 4 LEU H 1 5 SER HA 2.500 . 4.400 4.537 4.506 4.642 0.242 5 0 "[ . 1 . 2]" 1
71 1 4 LEU H 1 5 SER QB 2.600 . 3.500 3.355 3.302 3.534 0.034 5 0 "[ . 1 . 2]" 1
72 1 4 LEU H 1 5 SER H 2.400 . 3.200 2.100 2.064 2.227 . 0 0 "[ . 1 . 2]" 1
73 1 4 LEU HA 1 7 PHE QB 2.400 . 3.200 2.616 2.600 2.625 . 0 0 "[ . 1 . 2]" 1
74 1 4 LEU HA 1 7 PHE QD 2.500 . 3.400 2.287 2.260 2.297 . 0 0 "[ . 1 . 2]" 1
75 1 4 LEU HA 1 7 PHE QE 2.500 . 3.900 4.242 4.215 4.247 0.347 3 0 "[ . 1 . 2]" 1
76 1 4 LEU HA 1 7 PHE H 2.300 . 3.600 4.062 4.057 4.067 0.467 2 0 "[ . 1 . 2]" 1
77 1 4 LEU QB 1 7 PHE QD 2.400 . 3.200 1.843 1.838 1.871 . 0 0 "[ . 1 . 2]" 1
78 1 4 LEU QD 1 7 PHE QB 2.400 . 3.400 3.034 3.032 3.041 . 0 0 "[ . 1 . 2]" 1
79 1 4 LEU QD 1 7 PHE QD 2.500 . 3.400 3.112 3.107 3.155 . 0 0 "[ . 1 . 2]" 1
80 1 4 LEU QD 1 7 PHE QE 2.500 . 3.200 3.310 3.298 3.365 0.165 5 0 "[ . 1 . 2]" 1
81 1 4 LEU QD 1 7 PHE H 2.500 . 4.200 4.624 4.622 4.627 0.427 2 0 "[ . 1 . 2]" 1
82 1 4 LEU QD 1 7 PHE HA 2.300 . 5.600 5.374 5.371 5.392 . 0 0 "[ . 1 . 2]" 1
83 1 4 LEU HG 1 7 PHE QD 2.500 . 4.200 4.560 4.556 4.581 0.381 5 0 "[ . 1 . 2]" 1
84 1 4 LEU HG 1 7 PHE QE 2.500 . 5.200 5.613 5.609 5.637 0.437 5 0 "[ . 1 . 2]" 1
85 1 4 LEU H 1 7 PHE QD 2.700 . 4.300 4.571 4.479 4.591 0.291 2 0 "[ . 1 . 2]" 1
86 1 4 LEU HA 1 8 PHE QB 2.700 . 6.200 6.514 6.510 6.519 0.319 15 0 "[ . 1 . 2]" 1
87 1 4 LEU HA 1 8 PHE QE 2.500 . 3.800 4.128 4.122 4.136 0.336 5 0 "[ . 1 . 2]" 1
88 1 4 LEU HA 1 8 PHE H 2.500 . 4.600 5.063 5.055 5.069 0.469 3 0 "[ . 1 . 2]" 1
89 1 4 LEU HA 1 8 PHE HZ 2.500 . 6.000 6.293 6.286 6.312 0.312 5 0 "[ . 1 . 2]" 1
90 1 4 LEU QB 1 8 PHE QD 2.700 . 3.200 1.780 1.768 1.782 0.032 5 0 "[ . 1 . 2]" 1
91 1 4 LEU QB 1 8 PHE QE 2.500 . 3.400 1.875 1.868 1.912 . 0 0 "[ . 1 . 2]" 1
92 1 4 LEU QB 1 8 PHE H 2.500 . 3.400 2.865 2.849 2.868 . 0 0 "[ . 1 . 2]" 1
93 1 4 LEU QB 1 8 PHE HZ 2.500 . 4.400 4.121 4.115 4.160 . 0 0 "[ . 1 . 2]" 1
94 1 4 LEU QD 1 8 PHE HA 2.600 . 4.700 4.778 4.761 4.785 0.085 15 0 "[ . 1 . 2]" 1
95 1 4 LEU QD 1 8 PHE QB 2.600 . 3.400 3.275 3.251 3.283 . 0 0 "[ . 1 . 2]" 1
96 1 4 LEU QD 1 8 PHE QD 2.500 . 3.400 1.910 1.906 1.915 . 0 0 "[ . 1 . 2]" 1
97 1 4 LEU QD 1 8 PHE QE 2.500 . 3.400 2.043 2.031 2.051 . 0 0 "[ . 1 . 2]" 1
98 1 4 LEU QD 1 8 PHE H 2.600 . 3.500 3.787 3.772 3.792 0.292 15 0 "[ . 1 . 2]" 1
99 1 4 LEU QD 1 8 PHE HZ 2.400 . 3.200 3.321 3.279 3.332 0.132 3 0 "[ . 1 . 2]" 1
100 1 4 LEU HG 1 8 PHE QE 2.400 . 3.200 1.969 1.957 1.979 . 0 0 "[ . 1 . 2]" 1
101 1 4 LEU HG 1 8 PHE HZ 2.400 . 3.900 3.782 3.767 3.795 . 0 0 "[ . 1 . 2]" 1
102 1 4 LEU H 1 8 PHE QE 2.800 . 3.800 2.830 2.804 2.884 . 0 0 "[ . 1 . 2]" 1
103 1 4 LEU HA 1 9 ARG H 2.400 . 6.000 6.369 6.361 6.376 0.376 17 0 "[ . 1 . 2]" 1
104 1 4 LEU H 1 9 ARG H 2.500 . 6.200 6.400 6.374 6.476 0.276 5 0 "[ . 1 . 2]" 1
105 1 5 SER H 1 5 SER HA 2.300 . 3.100 2.469 2.462 2.471 . 0 0 "[ . 1 . 2]" 1
106 1 5 SER H 1 5 SER QB 2.300 . 3.100 1.846 1.840 1.877 . 0 0 "[ . 1 . 2]" 1
107 1 5 SER HA 1 7 PHE QB 2.400 . 3.200 2.668 2.663 2.679 . 0 0 "[ . 1 . 2]" 1
108 1 5 SER HA 1 7 PHE QD 2.500 . 4.500 4.662 4.658 4.670 0.170 5 0 "[ . 1 . 2]" 1
109 1 5 SER QB 1 7 PHE QB 2.400 . 4.000 4.009 4.006 4.023 0.023 5 0 "[ . 1 . 2]" 1
110 1 5 SER QB 1 7 PHE H 2.500 . 3.400 3.765 3.762 3.770 0.370 5 0 "[ . 1 . 2]" 1
111 1 5 SER H 1 7 PHE QB 2.500 . 3.400 3.144 3.135 3.150 . 0 0 "[ . 1 . 2]" 1
112 1 5 SER H 1 7 PHE QD 2.700 . 4.200 4.559 4.554 4.563 0.363 20 0 "[ . 1 . 2]" 1
113 1 5 SER H 1 7 PHE QE 2.800 . 5.700 6.198 6.189 6.205 0.505 18 10 "[* *.*** 1* * .- + *]" 1
114 1 5 SER HA 1 8 PHE QB 2.400 . 3.800 4.155 4.148 4.160 0.360 5 0 "[ . 1 . 2]" 1
115 1 5 SER HA 1 8 PHE QD 2.800 . 3.800 3.080 3.068 3.085 . 0 0 "[ . 1 . 2]" 1
116 1 5 SER HA 1 8 PHE QE 2.400 . 3.200 2.670 2.644 2.675 . 0 0 "[ . 1 . 2]" 1
117 1 5 SER HA 1 8 PHE H 2.400 . 3.200 2.052 2.047 2.057 . 0 0 "[ . 1 . 2]" 1
118 1 5 SER HA 1 8 PHE HZ 2.600 . 3.500 3.229 3.221 3.240 . 0 0 "[ . 1 . 2]" 1
119 1 5 SER QB 1 8 PHE QB 2.700 . 4.500 4.799 4.797 4.803 0.303 5 0 "[ . 1 . 2]" 1
120 1 5 SER QB 1 8 PHE QE 2.500 . 3.400 2.405 2.393 2.410 . 0 0 "[ . 1 . 2]" 1
121 1 5 SER QB 1 8 PHE H 2.600 . 3.700 3.787 3.784 3.792 0.092 5 0 "[ . 1 . 2]" 1
122 1 5 SER QB 1 8 PHE HZ 2.400 . 3.200 1.984 1.972 1.994 . 0 0 "[ . 1 . 2]" 1
123 1 5 SER H 1 8 PHE QB 2.600 . 4.800 5.318 5.301 5.324 0.524 16 20 [****-**********+****] 1
124 1 5 SER H 1 8 PHE QE 2.600 . 3.500 1.720 1.685 1.725 0.015 5 0 "[ . 1 . 2]" 1
125 1 5 SER H 1 8 PHE H 2.600 . 3.900 3.769 3.757 3.774 . 0 0 "[ . 1 . 2]" 1
126 1 5 SER HA 1 9 ARG H 2.400 . 3.200 2.090 2.086 2.097 . 0 0 "[ . 1 . 2]" 1
127 1 5 SER QB 1 9 ARG H 2.300 . 3.100 3.369 3.358 3.377 0.277 9 0 "[ . 1 . 2]" 1
128 1 5 SER H 1 9 ARG QB 2.300 . 3.900 4.371 4.366 4.381 0.481 5 0 "[ . 1 . 2]" 1
129 1 5 SER H 1 9 ARG H 2.300 . 4.100 4.432 4.425 4.438 0.338 18 0 "[ . 1 . 2]" 1
130 1 6 LYS H 1 6 LYS QB 2.500 . 3.400 2.447 2.399 2.502 . 0 0 "[ . 1 . 2]" 1
131 1 6 LYS H 1 6 LYS QD 2.700 . 3.600 3.714 3.545 3.877 0.277 11 0 "[ . 1 . 2]" 1
132 1 6 LYS H 1 6 LYS QG 2.500 . 3.400 2.433 2.411 2.457 . 0 0 "[ . 1 . 2]" 1
133 1 6 LYS H 1 7 PHE HA 2.500 . 4.000 4.289 4.274 4.308 0.308 3 0 "[ . 1 . 2]" 1
134 1 6 LYS QB 1 10 ASP HA 2.500 . 6.000 6.298 6.282 6.312 0.312 19 0 "[ . 1 . 2]" 1
135 1 7 PHE HA 1 7 PHE QB 2.300 . 3.100 2.332 2.331 2.334 . 0 0 "[ . 1 . 2]" 1
136 1 7 PHE HA 1 7 PHE QD 2.400 . 3.200 2.877 2.874 2.880 . 0 0 "[ . 1 . 2]" 1
137 1 7 PHE HA 1 7 PHE QE 2.400 . 4.600 4.580 4.577 4.582 . 0 0 "[ . 1 . 2]" 1
138 1 7 PHE H 1 7 PHE HA 2.300 . 3.100 2.827 2.825 2.829 . 0 0 "[ . 1 . 2]" 1
139 1 7 PHE QB 1 7 PHE QD 2.300 . 3.100 1.999 1.997 2.001 . 0 0 "[ . 1 . 2]" 1
140 1 7 PHE H 1 7 PHE QB 2.300 . 3.100 2.036 2.034 2.038 . 0 0 "[ . 1 . 2]" 1
141 1 7 PHE H 1 7 PHE QD 2.300 . 3.400 3.869 3.867 3.871 0.471 20 0 "[ . 1 . 2]" 1
142 1 7 PHE H 1 7 PHE QE 2.500 . 5.300 5.756 5.753 5.759 0.459 5 0 "[ . 1 . 2]" 1
143 1 7 PHE HA 1 8 PHE QE 2.500 . 5.800 5.928 5.920 5.930 0.130 20 0 "[ . 1 . 2]" 1
144 1 7 PHE HA 1 8 PHE H 2.400 . 3.200 3.520 3.519 3.522 0.322 5 0 "[ . 1 . 2]" 1
145 1 7 PHE QB 1 8 PHE HA 2.300 . 3.500 3.434 3.429 3.437 . 0 0 "[ . 1 . 2]" 1
146 1 7 PHE QB 1 8 PHE QB 2.200 . 3.000 3.451 3.450 3.458 0.458 5 0 "[ . 1 . 2]" 1
147 1 7 PHE QB 1 8 PHE QE 2.300 . 3.400 3.074 3.070 3.078 . 0 0 "[ . 1 . 2]" 1
148 1 7 PHE QB 1 8 PHE H 2.300 . 3.100 1.540 1.539 1.548 0.061 15 0 "[ . 1 . 2]" 1
149 1 7 PHE QD 1 8 PHE HA 2.600 . 3.500 2.129 2.126 2.132 . 0 0 "[ . 1 . 2]" 1
150 1 7 PHE QD 1 8 PHE QB 2.400 . 3.200 3.350 3.339 3.360 0.160 5 0 "[ . 1 . 2]" 1
151 1 7 PHE QD 1 8 PHE H 2.400 . 3.200 3.067 3.061 3.071 . 0 0 "[ . 1 . 2]" 1
152 1 7 PHE QE 1 8 PHE HA 2.600 . 3.500 3.407 3.405 3.419 . 0 0 "[ . 1 . 2]" 1
153 1 7 PHE QE 1 8 PHE H 2.600 . 4.300 4.816 4.811 4.828 0.528 5 20 [****+*************-*] 1
154 1 7 PHE H 1 8 PHE HA 2.400 . 4.400 4.884 4.879 4.885 0.485 7 0 "[ . 1 . 2]" 1
155 1 7 PHE H 1 8 PHE QB 2.300 . 4.700 5.077 5.076 5.079 0.379 7 0 "[ . 1 . 2]" 1
156 1 7 PHE H 1 8 PHE QE 2.400 . 3.700 4.071 4.053 4.074 0.374 15 0 "[ . 1 . 2]" 1
157 1 7 PHE H 1 8 PHE H 2.300 . 3.100 2.432 2.426 2.434 . 0 0 "[ . 1 . 2]" 1
158 1 7 PHE H 1 8 PHE HZ 2.500 . 5.300 5.366 5.361 5.374 0.074 13 0 "[ . 1 . 2]" 1
159 1 7 PHE QB 1 9 ARG QB 2.600 . 4.000 4.084 4.081 4.088 0.088 5 0 "[ . 1 . 2]" 1
160 1 7 PHE QE 1 9 ARG QB 2.700 . 6.600 7.097 7.094 7.104 0.504 5 1 "[ + 1 . 2]" 1
161 1 7 PHE H 1 9 ARG HA 2.300 . 5.300 5.631 5.618 5.637 0.337 1 0 "[ . 1 . 2]" 1
162 1 7 PHE H 1 9 ARG QB 2.200 . 3.000 3.372 3.361 3.379 0.379 3 0 "[ . 1 . 2]" 1
163 1 7 PHE H 1 9 ARG QG 2.200 . 4.700 4.966 4.961 4.976 0.276 3 0 "[ . 1 . 2]" 1
164 1 7 PHE HA 1 10 ASP QB 2.400 . 3.700 2.607 2.593 2.623 . 0 0 "[ . 1 . 2]" 1
165 1 7 PHE QB 1 10 ASP H 2.400 . 3.500 3.697 3.695 3.698 0.198 18 0 "[ . 1 . 2]" 1
166 1 7 PHE QB 1 10 ASP HA 2.500 . 5.500 5.925 5.922 5.928 0.428 4 0 "[ . 1 . 2]" 1
167 1 7 PHE QD 1 10 ASP H 2.600 . 3.500 3.683 3.680 3.687 0.187 1 0 "[ . 1 . 2]" 1
168 1 7 PHE QE 1 10 ASP H 2.800 . 5.200 5.602 5.598 5.606 0.406 1 0 "[ . 1 . 2]" 1
169 1 7 PHE H 1 10 ASP HA 2.600 . 5.000 5.520 5.514 5.524 0.524 18 20 [-****************+**] 1
170 1 7 PHE H 1 10 ASP H 2.300 . 3.300 3.673 3.667 3.677 0.377 7 0 "[ . 1 . 2]" 1
171 1 7 PHE QB 1 12 ILE MD 2.400 . 4.500 4.301 4.289 4.315 . 0 0 "[ . 1 . 2]" 1
172 1 7 PHE QD 1 12 ILE MD 2.400 . 3.400 3.283 3.271 3.297 . 0 0 "[ . 1 . 2]" 1
173 1 7 PHE QE 1 12 ILE HA 2.500 . 4.600 5.026 5.001 5.043 0.443 9 0 "[ . 1 . 2]" 1
174 1 7 PHE QE 1 12 ILE MD 2.400 . 3.200 3.507 3.499 3.522 0.322 20 0 "[ . 1 . 2]" 1
175 1 7 PHE QE 1 12 ILE QG 2.600 . 3.500 1.856 1.849 1.867 . 0 0 "[ . 1 . 2]" 1
176 1 7 PHE QE 1 12 ILE H 2.900 . 4.800 5.223 5.215 5.234 0.434 16 0 "[ . 1 . 2]" 1
177 1 7 PHE QB 1 13 LEU QD 2.600 . 5.200 4.893 4.888 4.900 . 0 0 "[ . 1 . 2]" 1
178 1 7 PHE QE 1 13 LEU QB 2.400 . 6.900 7.353 7.348 7.361 0.461 5 0 "[ . 1 . 2]" 1
179 1 7 PHE QE 1 13 LEU QD 2.600 . 4.600 4.889 4.884 4.895 0.295 5 0 "[ . 1 . 2]" 1
180 1 7 PHE QE 1 13 LEU HG 2.600 . 5.500 5.873 5.870 5.880 0.380 5 0 "[ . 1 . 2]" 1
181 1 8 PHE HA 1 8 PHE QB 2.300 . 3.100 2.215 2.214 2.216 . 0 0 "[ . 1 . 2]" 1
182 1 8 PHE HA 1 8 PHE QE 2.300 . 4.700 5.210 5.205 5.212 0.512 20 20 [****-**************+] 1
183 1 8 PHE H 1 8 PHE HA 2.400 . 3.200 2.827 2.825 2.828 . 0 0 "[ . 1 . 2]" 1
184 1 8 PHE HA 1 8 PHE HZ 2.600 . 6.300 6.662 6.661 6.664 0.364 6 0 "[ . 1 . 2]" 1
185 1 8 PHE H 1 8 PHE QB 2.300 . 3.100 2.947 2.945 2.951 . 0 0 "[ . 1 . 2]" 1
186 1 8 PHE QB 1 8 PHE QD 2.400 . 3.200 1.815 1.813 1.817 . 0 0 "[ . 1 . 2]" 1
187 1 8 PHE H 1 8 PHE QE 2.400 . 3.200 3.338 3.325 3.341 0.141 15 0 "[ . 1 . 2]" 1
188 1 8 PHE H 1 8 PHE HZ 2.500 . 4.500 4.544 4.540 4.546 0.046 13 0 "[ . 1 . 2]" 1
189 1 8 PHE HA 1 9 ARG QB 2.400 . 4.500 4.852 4.851 4.854 0.354 14 0 "[ . 1 . 2]" 1
190 1 8 PHE HA 1 9 ARG H 2.300 . 3.100 3.250 3.249 3.252 0.152 2 0 "[ . 1 . 2]" 1
191 1 8 PHE QB 1 9 ARG HA 2.500 . 4.000 3.417 3.415 3.422 . 0 0 "[ . 1 . 2]" 1
192 1 8 PHE QE 1 9 ARG HA 2.400 . 3.600 4.060 4.054 4.077 0.477 5 0 "[ . 1 . 2]" 1
193 1 8 PHE QE 1 9 ARG QB 2.500 . 3.400 3.542 3.530 3.558 0.158 5 0 "[ . 1 . 2]" 1
194 1 8 PHE QE 1 9 ARG QD 2.700 . 3.600 3.441 3.422 3.448 . 0 0 "[ . 1 . 2]" 1
195 1 8 PHE QE 1 9 ARG QG 2.500 . 3.400 1.917 1.902 1.923 . 0 0 "[ . 1 . 2]" 1
196 1 8 PHE H 1 9 ARG HA 2.400 . 3.900 4.196 4.191 4.199 0.299 17 0 "[ . 1 . 2]" 1
197 1 8 PHE H 1 9 ARG QB 2.400 . 3.200 3.059 3.056 3.062 . 0 0 "[ . 1 . 2]" 1
198 1 8 PHE H 1 9 ARG QG 2.600 . 4.200 4.135 4.126 4.142 . 0 0 "[ . 1 . 2]" 1
199 1 8 PHE HZ 1 9 ARG HA 3.500 2.300 5.300 5.721 5.715 5.726 0.426 14 0 "[ . 1 . 2]" 1
200 1 8 PHE HA 1 10 ASP H 2.600 . 3.500 2.760 2.753 2.765 . 0 0 "[ . 1 . 2]" 1
201 1 8 PHE QB 1 10 ASP H 2.600 . 3.500 3.723 3.719 3.725 0.225 12 0 "[ . 1 . 2]" 1
202 1 8 PHE QE 1 10 ASP H 2.600 . 4.800 5.290 5.286 5.294 0.494 5 0 "[ . 1 . 2]" 1
203 1 8 PHE H 1 10 ASP HA 2.600 . 4.800 5.303 5.299 5.305 0.505 4 17 "[ -*+** ******** ****]" 1
204 1 8 PHE H 1 10 ASP H 2.500 . 3.400 2.642 2.640 2.644 . 0 0 "[ . 1 . 2]" 1
205 1 8 PHE HA 1 12 ILE HB 2.600 . 4.200 4.373 4.362 4.380 0.180 9 0 "[ . 1 . 2]" 1
206 1 8 PHE HA 1 12 ILE MD 2.500 . 3.400 1.726 1.718 1.733 . 0 0 "[ . 1 . 2]" 1
207 1 8 PHE HA 1 12 ILE H 2.500 . 3.400 3.461 3.452 3.476 0.076 16 0 "[ . 1 . 2]" 1
208 1 8 PHE QB 1 12 ILE MD 2.400 . 3.200 1.590 1.587 1.595 0.013 5 0 "[ . 1 . 2]" 1
209 1 8 PHE QB 1 12 ILE QG 2.400 . 3.200 2.666 2.630 2.690 . 0 0 "[ . 1 . 2]" 1
210 1 8 PHE QD 1 12 ILE MD 2.500 . 3.400 3.255 3.252 3.258 . 0 0 "[ . 1 . 2]" 1
211 1 8 PHE QE 1 12 ILE MD 2.400 . 4.500 4.876 4.874 4.878 0.378 18 0 "[ . 1 . 2]" 1
212 1 8 PHE QE 1 12 ILE QG 2.200 . 5.400 5.810 5.785 5.824 0.424 9 0 "[ . 1 . 2]" 1
213 1 8 PHE QE 1 12 ILE H 2.700 . 7.400 7.648 7.639 7.664 0.264 20 0 "[ . 1 . 2]" 1
214 1 8 PHE H 1 12 ILE MD 2.600 . 3.500 3.828 3.823 3.836 0.336 16 0 "[ . 1 . 2]" 1
215 1 8 PHE HZ 1 12 ILE MD 2.400 . 5.800 6.190 6.186 6.194 0.394 5 0 "[ . 1 . 2]" 1
216 1 8 PHE HA 1 13 LEU QD 2.600 . 3.500 3.294 3.284 3.301 . 0 0 "[ . 1 . 2]" 1
217 1 8 PHE QD 1 13 LEU QB 2.800 . 4.100 4.523 4.519 4.528 0.428 17 0 "[ . 1 . 2]" 1
218 1 8 PHE QD 1 13 LEU QD 2.600 . 3.500 1.790 1.786 1.794 . 0 0 "[ . 1 . 2]" 1
219 1 8 PHE QE 1 13 LEU QD 2.700 . 3.600 3.442 3.437 3.449 . 0 0 "[ . 1 . 2]" 1
220 1 8 PHE QE 1 13 LEU HG 2.300 . 5.500 5.917 5.910 5.924 0.424 5 0 "[ . 1 . 2]" 1
221 1 8 PHE H 1 13 LEU H 2.700 . 6.400 6.590 6.562 6.604 0.204 13 0 "[ . 1 . 2]" 1
222 1 8 PHE HZ 1 13 LEU QD 3.000 . 4.600 5.002 4.997 5.006 0.406 15 0 "[ . 1 . 2]" 1
223 1 9 ARG HA 1 9 ARG QB 2.200 . 3.000 2.516 2.515 2.517 . 0 0 "[ . 1 . 2]" 1
224 1 9 ARG HA 1 9 ARG QD 2.300 . 3.100 2.483 2.353 2.519 . 0 0 "[ . 1 . 2]" 1
225 1 9 ARG HA 1 9 ARG QG 2.300 . 3.100 2.393 2.377 2.455 . 0 0 "[ . 1 . 2]" 1
226 1 9 ARG H 1 9 ARG HA 2.200 . 3.000 2.712 2.710 2.714 . 0 0 "[ . 1 . 2]" 1
227 1 9 ARG QB 1 9 ARG QD 2.200 . 3.000 2.568 2.538 2.699 . 0 0 "[ . 1 . 2]" 1
228 1 9 ARG QB 1 9 ARG HE 2.700 . 3.400 2.475 2.419 2.494 . 0 0 "[ . 1 . 2]" 1
229 1 9 ARG H 1 9 ARG QB 2.200 . 3.000 1.863 1.861 1.868 . 0 0 "[ . 1 . 2]" 1
230 1 9 ARG QD 1 9 ARG HE 2.400 . 3.200 2.520 2.285 2.562 . 0 0 "[ . 1 . 2]" 1
231 1 9 ARG H 1 9 ARG QD 2.400 . 4.100 4.360 4.325 4.371 0.271 12 0 "[ . 1 . 2]" 1
232 1 9 ARG HE 1 9 ARG QG 2.500 . 3.400 2.447 2.307 3.222 . 0 0 "[ . 1 . 2]" 1
233 1 9 ARG H 1 9 ARG QG 2.200 . 3.000 2.958 2.951 2.965 . 0 0 "[ . 1 . 2]" 1
234 1 9 ARG HA 1 10 ASP QB 2.200 . 4.000 4.507 4.499 4.512 0.512 8 15 "[ **** +***** * -***]" 1
235 1 9 ARG HA 1 10 ASP H 2.300 . 3.100 3.139 3.137 3.141 0.041 5 0 "[ . 1 . 2]" 1
236 1 9 ARG QB 1 10 ASP HA 2.400 . 3.600 3.889 3.884 3.892 0.292 3 0 "[ . 1 . 2]" 1
237 1 9 ARG H 1 10 ASP HA 2.500 . 4.100 4.510 4.502 4.520 0.420 14 0 "[ . 1 . 2]" 1
238 1 9 ARG H 1 10 ASP QB 2.500 . 3.400 3.564 3.541 3.578 0.178 5 0 "[ . 1 . 2]" 1
239 1 9 ARG HA 1 12 ILE H 2.600 . 5.300 5.517 5.508 5.528 0.228 20 0 "[ . 1 . 2]" 1
240 1 9 ARG H 1 12 ILE MD 2.500 . 3.500 3.895 3.891 3.898 0.398 20 0 "[ . 1 . 2]" 1
241 1 9 ARG HA 1 13 LEU QD 2.400 . 3.200 2.057 2.045 2.071 . 0 0 "[ . 1 . 2]" 1
242 1 9 ARG QB 1 13 LEU QD 3.100 . 4.200 3.846 3.835 3.859 . 0 0 "[ . 1 . 2]" 1
243 1 9 ARG QD 1 13 LEU QD 2.500 . 3.400 3.374 3.228 3.412 0.012 2 0 "[ . 1 . 2]" 1
244 1 9 ARG H 1 13 LEU H 2.300 . 6.000 6.212 6.187 6.228 0.228 5 0 "[ . 1 . 2]" 1
245 1 10 ASP HA 1 10 ASP QB 2.300 . 3.100 2.288 2.281 2.304 . 0 0 "[ . 1 . 2]" 1
246 1 10 ASP H 1 10 ASP HA 2.400 . 3.200 2.769 2.767 2.771 . 0 0 "[ . 1 . 2]" 1
247 1 10 ASP H 1 10 ASP QB 2.300 . 3.100 2.354 2.341 2.361 . 0 0 "[ . 1 . 2]" 1
248 1 10 ASP H 1 12 ILE MD 2.500 . 3.400 3.529 3.525 3.533 0.133 12 0 "[ . 1 . 2]" 1
249 1 10 ASP H 1 12 ILE MD 2.300 . 3.200 3.508 3.502 3.512 0.312 12 0 "[ . 1 . 2]" 1
250 1 10 ASP HA 1 13 LEU QB 2.500 . 5.800 6.196 6.191 6.206 0.406 16 0 "[ . 1 . 2]" 1
251 1 10 ASP HA 1 13 LEU QD 2.600 . 4.600 4.978 4.968 4.992 0.392 7 0 "[ . 1 . 2]" 1
252 1 10 ASP HA 1 13 LEU HG 2.700 . 5.600 6.007 5.999 6.022 0.422 7 0 "[ . 1 . 2]" 1
253 1 10 ASP HA 1 13 LEU H 2.300 . 5.900 6.118 6.110 6.124 0.224 17 0 "[ . 1 . 2]" 1
254 1 10 ASP QB 1 13 LEU QD 2.500 . 4.800 5.125 5.113 5.140 0.340 19 0 "[ . 1 . 2]" 1
255 1 10 ASP H 1 13 LEU HG 2.500 . 4.400 4.545 4.539 4.558 0.158 19 0 "[ . 1 . 2]" 1
256 1 10 ASP QB 1 14 GLN QE 2.700 . 6.200 6.601 6.584 6.611 0.411 5 0 "[ . 1 . 2]" 1
257 1 12 ILE HA 1 12 ILE HB 2.200 . 3.000 2.699 2.697 2.701 . 0 0 "[ . 1 . 2]" 1
258 1 12 ILE HA 1 12 ILE MD 2.200 . 3.000 3.168 3.163 3.172 0.172 4 0 "[ . 1 . 2]" 1
259 1 12 ILE HA 1 12 ILE QG 2.300 . 3.100 3.233 3.231 3.235 0.135 6 0 "[ . 1 . 2]" 1
260 1 12 ILE HA 1 12 ILE MD 2.300 . 3.100 2.003 1.957 2.028 . 0 0 "[ . 1 . 2]" 1
261 1 12 ILE H 1 12 ILE HA 2.300 . 3.100 2.751 2.741 2.757 . 0 0 "[ . 1 . 2]" 1
262 1 12 ILE HB 1 12 ILE MD 2.200 . 3.000 2.097 2.091 2.103 . 0 0 "[ . 1 . 2]" 1
263 1 12 ILE H 1 12 ILE HB 2.300 . 3.300 3.690 3.681 3.703 0.403 2 0 "[ . 1 . 2]" 1
264 1 12 ILE MD 1 12 ILE QG 2.200 . 3.000 1.831 1.827 1.835 . 0 0 "[ . 1 . 2]" 1
265 1 12 ILE H 1 12 ILE MD 2.300 . 3.100 1.944 1.934 1.962 . 0 0 "[ . 1 . 2]" 1
266 1 12 ILE H 1 12 ILE QG 2.400 . 3.200 2.740 2.732 2.749 . 0 0 "[ . 1 . 2]" 1
267 1 12 ILE H 1 12 ILE MD 2.400 . 3.200 1.938 1.928 1.956 . 0 0 "[ . 1 . 2]" 1
268 1 12 ILE HA 1 13 LEU QD 2.600 . 3.800 4.149 4.145 4.153 0.353 20 0 "[ . 1 . 2]" 1
269 1 12 ILE HA 1 13 LEU HG 2.400 . 4.400 4.686 4.680 4.697 0.297 20 0 "[ . 1 . 2]" 1
270 1 12 ILE HA 1 13 LEU H 2.300 . 3.100 3.310 3.299 3.332 0.232 2 0 "[ . 1 . 2]" 1
271 1 12 ILE MD 1 13 LEU HA 2.400 . 3.200 3.146 3.137 3.154 . 0 0 "[ . 1 . 2]" 1
272 1 12 ILE MD 1 13 LEU QB 2.400 . 3.200 3.205 3.192 3.212 0.012 8 0 "[ . 1 . 2]" 1
273 1 12 ILE MD 1 13 LEU HG 2.500 . 3.400 1.623 1.614 1.627 . 0 0 "[ . 1 . 2]" 1
274 1 12 ILE MD 1 13 LEU H 2.400 . 3.200 2.117 2.075 2.134 . 0 0 "[ . 1 . 2]" 1
275 1 12 ILE QG 1 13 LEU H 2.500 . 3.400 3.592 3.562 3.605 0.205 6 0 "[ . 1 . 2]" 1
276 1 12 ILE H 1 13 LEU HA 2.500 . 3.800 3.996 3.988 4.009 0.209 16 0 "[ . 1 . 2]" 1
277 1 12 ILE H 1 13 LEU QB 2.400 . 3.300 3.567 3.560 3.580 0.280 19 0 "[ . 1 . 2]" 1
278 1 12 ILE H 1 13 LEU QD 2.800 . 3.400 3.297 3.288 3.314 . 0 0 "[ . 1 . 2]" 1
279 1 12 ILE H 1 13 LEU HG 2.500 . 3.400 2.529 2.516 2.554 . 0 0 "[ . 1 . 2]" 1
280 1 12 ILE H 1 13 LEU H 2.300 . 3.100 1.220 1.215 1.225 0.285 8 0 "[ . 1 . 2]" 1
281 1 12 ILE MD 1 14 GLN QE 2.700 . 4.100 4.279 4.259 4.291 0.191 3 0 "[ . 1 . 2]" 1
282 1 12 ILE MD 1 14 GLN QG 2.600 . 4.400 4.708 4.698 4.715 0.315 12 0 "[ . 1 . 2]" 1
283 1 12 ILE MD 1 14 GLN H 2.400 . 3.400 3.756 3.747 3.762 0.362 17 0 "[ . 1 . 2]" 1
284 1 12 ILE QG 1 14 GLN H 2.300 . 5.100 5.370 5.366 5.375 0.275 15 0 "[ . 1 . 2]" 1
285 1 12 ILE H 1 14 GLN HA 2.400 . 5.400 5.656 5.642 5.670 0.270 7 0 "[ . 1 . 2]" 1
286 1 12 ILE HA 1 15 ARG QD 2.700 . 3.600 1.806 1.758 1.840 0.042 16 0 "[ . 1 . 2]" 1
287 1 12 ILE MD 1 15 ARG QD 2.400 . 3.500 3.969 3.941 3.996 0.496 8 0 "[ . 1 . 2]" 1
288 1 12 ILE MD 1 16 LYS HA 2.300 . 4.500 4.312 4.283 4.366 . 0 0 "[ . 1 . 2]" 1
289 1 12 ILE MD 1 17 LYS H 2.400 . 4.300 4.665 4.645 4.692 0.392 12 0 "[ . 1 . 2]" 1
290 1 12 ILE H 1 17 LYS HA 2.500 . 5.600 5.988 5.885 6.095 0.495 12 0 "[ . 1 . 2]" 1
291 1 13 LEU HA 1 13 LEU QB 2.200 . 3.000 2.312 2.309 2.314 . 0 0 "[ . 1 . 2]" 1
292 1 13 LEU HA 1 13 LEU QD 2.300 . 3.100 2.018 2.007 2.026 . 0 0 "[ . 1 . 2]" 1
293 1 13 LEU HA 1 13 LEU HG 2.300 . 3.100 3.258 3.252 3.263 0.163 5 0 "[ . 1 . 2]" 1
294 1 13 LEU H 1 13 LEU HA 2.300 . 3.100 2.928 2.926 2.930 . 0 0 "[ . 1 . 2]" 1
295 1 13 LEU QB 1 13 LEU QD 2.200 . 3.000 1.914 1.912 1.915 . 0 0 "[ . 1 . 2]" 1
296 1 13 LEU H 1 13 LEU QB 2.200 . 3.000 2.552 2.545 2.556 . 0 0 "[ . 1 . 2]" 1
297 1 13 LEU H 1 13 LEU QD 2.400 . 3.200 2.775 2.752 2.786 . 0 0 "[ . 1 . 2]" 1
298 1 13 LEU H 1 13 LEU HG 2.300 . 3.100 1.937 1.904 1.954 . 0 0 "[ . 1 . 2]" 1
299 1 13 LEU QB 1 14 GLN QE 2.500 . 3.400 1.602 1.594 1.614 0.206 9 0 "[ . 1 . 2]" 1
300 1 13 LEU QB 1 14 GLN H 2.300 . 3.100 2.056 2.052 2.061 . 0 0 "[ . 1 . 2]" 1
301 1 13 LEU QD 1 14 GLN QE 2.800 . 4.000 2.646 2.635 2.657 . 0 0 "[ . 1 . 2]" 1
302 1 13 LEU QD 1 14 GLN QG 2.700 . 3.600 3.967 3.963 3.973 0.373 15 0 "[ . 1 . 2]" 1
303 1 13 LEU QD 1 14 GLN H 2.500 . 3.200 3.540 3.537 3.542 0.342 3 0 "[ . 1 . 2]" 1
304 1 13 LEU HG 1 14 GLN QE 2.800 . 4.000 3.505 3.496 3.513 . 0 0 "[ . 1 . 2]" 1
305 1 13 LEU HG 1 14 GLN H 2.300 . 3.100 3.262 3.260 3.265 0.165 15 0 "[ . 1 . 2]" 1
306 1 13 LEU QD 1 15 ARG QD 2.600 . 4.500 4.870 4.834 4.903 0.403 8 0 "[ . 1 . 2]" 1
307 1 13 LEU QD 1 15 ARG H 2.500 . 4.100 4.431 4.419 4.444 0.344 12 0 "[ . 1 . 2]" 1
308 1 13 LEU HG 1 15 ARG H 2.400 . 4.400 4.626 4.618 4.634 0.234 20 0 "[ . 1 . 2]" 1
309 1 13 LEU HA 1 16 LYS H 2.400 . 3.200 2.678 2.621 2.720 . 0 0 "[ . 1 . 2]" 1
310 1 13 LEU QD 1 16 LYS HA 2.300 . 3.100 3.448 3.422 3.494 0.394 19 0 "[ . 1 . 2]" 1
311 1 13 LEU HG 1 16 LYS H 2.600 . 4.400 4.721 4.707 4.742 0.342 19 0 "[ . 1 . 2]" 1
312 1 14 GLN H 1 14 GLN HA 2.200 . 3.000 2.847 2.844 2.850 . 0 0 "[ . 1 . 2]" 1
313 1 14 GLN QB 1 14 GLN QE 2.600 . 3.500 3.430 3.428 3.431 . 0 0 "[ . 1 . 2]" 1
314 1 14 GLN QB 1 14 GLN QG 2.300 . 3.100 1.977 1.975 1.978 . 0 0 "[ . 1 . 2]" 1
315 1 14 GLN H 1 14 GLN QB 2.300 . 3.100 2.647 2.640 2.659 . 0 0 "[ . 1 . 2]" 1
316 1 14 GLN QE 1 14 GLN QG 2.400 . 3.200 2.011 2.007 2.015 . 0 0 "[ . 1 . 2]" 1
317 1 14 GLN H 1 14 GLN QE 2.700 . 3.600 2.194 2.188 2.198 . 0 0 "[ . 1 . 2]" 1
318 1 14 GLN H 1 14 GLN QG 2.400 . 3.200 2.109 2.097 2.125 . 0 0 "[ . 1 . 2]" 1
319 1 14 GLN QB 1 15 ARG HA 2.300 . 3.600 3.813 3.797 3.822 0.222 10 0 "[ . 1 . 2]" 1
320 1 14 GLN QB 1 15 ARG H 2.400 . 3.200 2.931 2.906 2.954 . 0 0 "[ . 1 . 2]" 1
321 1 14 GLN QE 1 15 ARG HA 2.500 . 5.900 6.342 6.333 6.351 0.451 9 0 "[ . 1 . 2]" 1
322 1 14 GLN QE 1 15 ARG H 2.900 . 3.900 4.271 4.260 4.277 0.377 9 0 "[ . 1 . 2]" 1
323 1 14 GLN QG 1 15 ARG HA 2.400 . 5.100 5.554 5.539 5.562 0.462 14 0 "[ . 1 . 2]" 1
324 1 14 GLN QG 1 15 ARG H 2.500 . 3.400 3.854 3.842 3.861 0.461 8 0 "[ . 1 . 2]" 1
325 1 14 GLN H 1 15 ARG QD 2.700 . 4.200 4.331 4.317 4.347 0.147 3 0 "[ . 1 . 2]" 1
326 1 15 ARG H 1 15 ARG HA 2.200 . 3.000 2.919 2.913 2.922 . 0 0 "[ . 1 . 2]" 1
327 1 15 ARG QB 1 15 ARG HE 2.600 . 3.500 2.397 2.199 2.450 . 0 0 "[ . 1 . 2]" 1
328 1 15 ARG H 1 15 ARG QB 2.300 . 3.100 2.877 2.873 2.879 . 0 0 "[ . 1 . 2]" 1
329 1 15 ARG QD 1 15 ARG HE 2.400 . 3.200 2.324 2.287 2.567 . 0 0 "[ . 1 . 2]" 1
330 1 15 ARG QD 1 15 ARG QG 2.200 . 3.000 2.053 2.044 2.059 . 0 0 "[ . 1 . 2]" 1
331 1 15 ARG H 1 15 ARG QD 2.400 . 3.200 3.212 3.182 3.235 0.035 3 0 "[ . 1 . 2]" 1
332 1 15 ARG HE 1 15 ARG QG 2.500 . 3.400 3.178 2.506 3.305 . 0 0 "[ . 1 . 2]" 1
333 1 15 ARG H 1 15 ARG QG 2.300 . 3.100 1.920 1.888 1.936 . 0 0 "[ . 1 . 2]" 1
334 1 15 ARG QD 1 16 LYS HA 2.300 . 4.900 5.181 5.103 5.232 0.332 12 0 "[ . 1 . 2]" 1
335 1 15 ARG QG 1 16 LYS HA 2.300 . 4.900 5.306 5.299 5.311 0.411 12 0 "[ . 1 . 2]" 1
336 1 15 ARG QG 1 16 LYS H 2.400 . 3.200 3.353 3.345 3.367 0.167 15 0 "[ . 1 . 2]" 1
337 1 15 ARG H 1 16 LYS H 2.400 . 3.200 1.784 1.750 1.843 . 0 0 "[ . 1 . 2]" 1
338 1 15 ARG QB 1 17 LYS QE 2.200 . 3.000 2.534 2.094 3.256 0.256 7 0 "[ . 1 . 2]" 1
339 1 15 ARG HE 1 17 LYS QD 2.300 . 3.100 3.215 3.164 3.297 0.197 19 0 "[ . 1 . 2]" 1
340 1 15 ARG H 1 17 LYS H 2.300 . 3.300 3.482 3.424 3.517 0.217 8 0 "[ . 1 . 2]" 1
341 1 16 LYS HA 1 16 LYS QB 2.300 . 3.000 2.449 2.411 2.515 . 0 0 "[ . 1 . 2]" 1
342 1 16 LYS H 1 16 LYS HA 2.300 . 3.100 2.155 2.141 2.185 . 0 0 "[ . 1 . 2]" 1
343 1 16 LYS H 1 16 LYS QB 2.300 . 3.100 3.361 3.264 3.407 0.307 5 0 "[ . 1 . 2]" 1
344 1 16 LYS H 1 16 LYS QD 2.400 . 3.200 3.256 3.156 3.301 0.101 20 0 "[ . 1 . 2]" 1
345 1 16 LYS H 1 16 LYS QG 2.400 . 3.200 3.183 3.076 3.346 0.146 6 0 "[ . 1 . 2]" 1
346 1 16 LYS HA 1 17 LYS H 2.300 . 3.100 3.082 2.893 3.174 0.074 12 0 "[ . 1 . 2]" 1
347 1 16 LYS QB 1 17 LYS H 2.500 . 3.200 3.619 3.589 3.693 0.493 7 0 "[ . 1 . 2]" 1
348 1 16 LYS H 1 17 LYS H 2.500 . 3.400 2.468 2.380 2.539 . 0 0 "[ . 1 . 2]" 1
349 1 17 LYS HA 1 17 LYS QB 2.400 . 3.200 2.318 2.193 2.582 . 0 0 "[ . 1 . 2]" 1
350 1 17 LYS HA 1 17 LYS QG 2.400 . 3.200 3.124 2.558 3.369 0.169 18 0 "[ . 1 . 2]" 1
351 1 17 LYS H 1 17 LYS HA 2.300 . 3.100 2.598 2.167 2.805 . 0 0 "[ . 1 . 2]" 1
352 1 17 LYS H 1 17 LYS QB 2.500 . 3.200 3.351 3.074 3.468 0.268 17 0 "[ . 1 . 2]" 1
353 1 17 LYS H 1 17 LYS QD 2.900 . 3.900 3.638 2.277 4.093 0.193 7 0 "[ . 1 . 2]" 1
354 1 17 LYS H 1 17 LYS QE 2.500 . 3.400 3.487 3.436 3.560 0.160 3 0 "[ . 1 . 2]" 1
355 1 17 LYS H 1 17 LYS QG 2.400 . 3.200 2.828 2.558 3.357 0.157 7 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 6
_Distance_constraint_stats_list.Viol_count 120
_Distance_constraint_stats_list.Viol_total 2569.989
_Distance_constraint_stats_list.Viol_max 1.896
_Distance_constraint_stats_list.Viol_rms 0.5064
_Distance_constraint_stats_list.Viol_average_all_restraints 1.0708
_Distance_constraint_stats_list.Viol_average_violations_only 1.0708
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 LEU 50.481 1.534 5 20 [****+**********-****]
1 5 SER 24.194 0.876 17 20 [**-*************+***]
1 6 LYS 53.824 1.896 2 20 [*+**-***************]
1 8 PHE 50.481 1.534 5 20 [****+**********-****]
1 9 ARG 24.194 0.876 17 20 [**-*************+***]
1 10 ASP 53.824 1.896 2 20 [*+**-***************]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 LEU O 1 8 PHE H 1.900 . 2.500 4.030 4.027 4.034 1.534 5 20 [****+**-************] 2
2 1 4 LEU O 1 8 PHE N 2.900 2.400 3.600 4.594 4.590 4.598 0.998 5 20 [****+**********-****] 2
3 1 5 SER O 1 9 ARG H 1.900 . 2.500 3.361 3.324 3.376 0.876 17 20 [**-*************+***] 2
4 1 5 SER O 1 9 ARG N 2.900 2.400 3.600 3.949 3.913 3.964 0.364 5 0 "[ . 1 . 2]" 2
5 1 6 LYS O 1 10 ASP H 1.900 . 2.500 4.387 4.381 4.396 1.896 2 20 [*+********-*********] 2
6 1 6 LYS O 1 10 ASP N 2.900 2.400 3.600 4.404 4.397 4.414 0.814 2 20 [*+**-***************] 2
stop_
save_
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