NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
581066 |
2mk9   |
19764 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mk9
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 420
_Distance_constraint_stats_list.Viol_count 1069
_Distance_constraint_stats_list.Viol_total 5195.168
_Distance_constraint_stats_list.Viol_max 7.947
_Distance_constraint_stats_list.Viol_rms 0.7171
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1237
_Distance_constraint_stats_list.Viol_average_violations_only 0.4860
_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 MET 0.000 0.000 . 0 "[ . 1]"
1 2 ASP 0.037 0.026 1 0 "[ . 1]"
1 3 SER 0.979 0.075 9 0 "[ . 1]"
1 4 ALA 2.238 0.110 7 0 "[ . 1]"
1 5 PRO 1.296 0.110 7 0 "[ . 1]"
1 6 PHE 0.000 0.000 . 0 "[ . 1]"
1 7 GLU 1.514 0.086 1 0 "[ . 1]"
1 8 LEU 0.687 0.060 2 0 "[ . 1]"
1 9 PHE 0.178 0.026 7 0 "[ . 1]"
1 10 PHE 1.643 0.222 2 0 "[ . 1]"
1 11 MET 0.629 0.060 2 0 "[ . 1]"
1 12 ILE 0.810 0.128 10 0 "[ . 1]"
1 13 ASN 0.000 0.000 . 0 "[ . 1]"
1 14 THR 2.060 0.491 9 0 "[ . 1]"
1 15 SER 0.210 0.038 4 0 "[ . 1]"
1 16 ILE 0.046 0.032 6 0 "[ . 1]"
1 17 LEU 1.928 0.185 6 0 "[ . 1]"
1 18 LEU 48.408 4.417 1 10 [+*****-***]
1 19 ILE 72.398 7.947 7 10 [******+**-]
1 20 PHE 201.421 7.671 7 10 [******+**-]
1 21 ILE 2.912 0.234 4 0 "[ . 1]"
1 22 PHE 3.665 0.234 4 0 "[ . 1]"
1 23 ILE 85.941 5.002 7 10 [******+**-]
1 24 VAL 8.234 0.872 8 10 [*******+*-]
1 25 LEU 7.546 0.872 8 10 [*******+*-]
1 26 LEU 3.257 0.139 10 0 "[ . 1]"
1 27 ILE 29.788 2.650 8 10 [******-+**]
1 28 HIS 1.849 0.181 3 0 "[ . 1]"
1 29 PHE 27.968 2.650 8 10 [******-+**]
1 30 GLU 0.793 0.139 10 0 "[ . 1]"
1 31 GLY 2.128 0.118 8 0 "[ . 1]"
1 32 TRP 3.633 0.444 8 0 "[ . 1]"
1 33 ARG 2.496 0.444 8 0 "[ . 1]"
1 34 ILE 1.010 0.166 8 0 "[ . 1]"
2 1 MET 0.012 0.012 2 0 "[ . 1]"
2 2 ASP 0.051 0.027 1 0 "[ . 1]"
2 3 SER 0.991 0.071 9 0 "[ . 1]"
2 4 ALA 2.240 0.110 2 0 "[ . 1]"
2 5 PRO 1.300 0.110 2 0 "[ . 1]"
2 6 PHE 0.000 0.000 . 0 "[ . 1]"
2 7 GLU 1.541 0.086 1 0 "[ . 1]"
2 8 LEU 0.737 0.089 2 0 "[ . 1]"
2 9 PHE 0.163 0.038 7 0 "[ . 1]"
2 10 PHE 2.201 0.491 9 0 "[ . 1]"
2 11 MET 0.681 0.089 2 0 "[ . 1]"
2 12 ILE 0.790 0.118 10 0 "[ . 1]"
2 13 ASN 0.001 0.001 7 0 "[ . 1]"
2 14 THR 1.520 0.222 2 0 "[ . 1]"
2 15 SER 0.271 0.048 7 0 "[ . 1]"
2 16 ILE 0.051 0.029 6 0 "[ . 1]"
2 17 LEU 1.455 0.195 7 0 "[ . 1]"
2 18 LEU 48.381 4.428 8 10 [******-+**]
2 19 ILE 72.446 7.671 7 10 [***-**+***]
2 20 PHE 201.124 7.947 7 10 [******+**-]
2 21 ILE 2.915 0.252 9 0 "[ . 1]"
2 22 PHE 3.648 0.252 9 0 "[ . 1]"
2 23 ILE 85.546 5.092 7 10 [******+**-]
2 24 VAL 8.344 0.879 8 10 [*******+*-]
2 25 LEU 7.699 0.879 8 10 [*******+*-]
2 26 LEU 3.216 0.138 10 0 "[ . 1]"
2 27 ILE 29.698 2.656 8 10 [-******+**]
2 28 HIS 1.736 0.174 3 0 "[ . 1]"
2 29 PHE 27.845 2.656 8 10 [-******+**]
2 30 GLU 0.738 0.138 10 0 "[ . 1]"
2 31 GLY 2.044 0.118 8 0 "[ . 1]"
2 32 TRP 3.737 0.444 8 0 "[ . 1]"
2 33 ARG 2.467 0.444 8 0 "[ . 1]"
2 34 ILE 0.730 0.167 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 32 TRP H 1 32 TRP QB . . 2.960 2.516 2.220 2.675 . 0 0 "[ . 1]" 1
2 2 32 TRP H 2 32 TRP QB . . 2.960 2.544 2.224 2.681 . 0 0 "[ . 1]" 1
3 1 31 GLY H 1 31 GLY HA2 . . 2.910 2.511 2.501 2.521 . 0 0 "[ . 1]" 1
4 2 31 GLY H 2 31 GLY HA2 . . 2.910 2.513 2.502 2.522 . 0 0 "[ . 1]" 1
5 1 31 GLY H 1 31 GLY HA3 . . 2.940 2.955 2.954 2.956 0.016 3 0 "[ . 1]" 1
6 2 31 GLY H 2 31 GLY HA3 . . 2.940 2.955 2.954 2.956 0.016 3 0 "[ . 1]" 1
7 1 30 GLU H 1 30 GLU HA . . 2.870 2.853 2.838 2.882 0.012 8 0 "[ . 1]" 1
8 2 30 GLU H 2 30 GLU HA . . 2.870 2.854 2.838 2.879 0.009 8 0 "[ . 1]" 1
9 1 27 ILE H 1 27 ILE HB . . 2.630 2.205 2.195 2.237 . 0 0 "[ . 1]" 1
10 2 27 ILE H 2 27 ILE HB . . 2.630 2.205 2.193 2.233 . 0 0 "[ . 1]" 1
11 1 28 HIS H 1 28 HIS HB2 . . 2.820 2.574 2.535 2.591 . 0 0 "[ . 1]" 1
12 2 28 HIS H 2 28 HIS HB2 . . 2.820 2.572 2.492 2.598 . 0 0 "[ . 1]" 1
13 1 28 HIS H 1 28 HIS HB3 . . 2.830 2.500 2.483 2.535 . 0 0 "[ . 1]" 1
14 2 28 HIS H 2 28 HIS HB3 . . 2.830 2.502 2.474 2.580 . 0 0 "[ . 1]" 1
15 1 27 ILE H 1 27 ILE HA . . 2.940 2.819 2.762 2.843 . 0 0 "[ . 1]" 1
16 2 27 ILE H 2 27 ILE HA . . 2.940 2.821 2.765 2.841 . 0 0 "[ . 1]" 1
17 1 25 LEU H 1 25 LEU HB3 . . 3.560 3.518 3.482 3.574 0.014 10 0 "[ . 1]" 1
18 2 25 LEU H 2 25 LEU HB3 . . 3.560 3.517 3.477 3.563 0.003 10 0 "[ . 1]" 1
19 1 25 LEU H 1 25 LEU HG . . 3.330 2.778 2.478 2.949 . 0 0 "[ . 1]" 1
20 2 25 LEU H 2 25 LEU HG . . 3.330 2.788 2.554 2.978 . 0 0 "[ . 1]" 1
21 1 25 LEU H 1 25 LEU HB2 . . 2.950 2.240 2.164 2.391 . 0 0 "[ . 1]" 1
22 2 25 LEU H 2 25 LEU HB2 . . 2.950 2.233 2.159 2.343 . 0 0 "[ . 1]" 1
23 1 26 LEU H 1 26 LEU QB . . 2.900 2.130 2.073 2.200 . 0 0 "[ . 1]" 1
24 2 26 LEU H 2 26 LEU QB . . 2.900 2.127 2.079 2.193 . 0 0 "[ . 1]" 1
25 1 22 PHE H 1 22 PHE HA . . 2.890 2.848 2.809 2.879 . 0 0 "[ . 1]" 1
26 2 22 PHE H 2 22 PHE HA . . 2.890 2.849 2.809 2.882 . 0 0 "[ . 1]" 1
27 1 19 ILE H 1 19 ILE HB . . 2.610 2.515 2.485 2.613 0.003 7 0 "[ . 1]" 1
28 2 19 ILE H 2 19 ILE HB . . 2.610 2.517 2.488 2.605 . 0 0 "[ . 1]" 1
29 1 18 LEU H 1 18 LEU HB3 . . 3.710 3.556 3.538 3.565 . 0 0 "[ . 1]" 1
30 2 18 LEU H 2 18 LEU HB3 . . 3.710 3.557 3.539 3.567 . 0 0 "[ . 1]" 1
31 1 18 LEU H 1 18 LEU HB2 . . 2.780 2.318 2.268 2.351 . 0 0 "[ . 1]" 1
32 2 18 LEU H 2 18 LEU HB2 . . 2.780 2.320 2.269 2.357 . 0 0 "[ . 1]" 1
33 1 18 LEU H 1 18 LEU HG . . 2.700 2.625 2.564 2.710 0.010 7 0 "[ . 1]" 1
34 2 18 LEU H 2 18 LEU HG . . 2.700 2.619 2.547 2.714 0.014 7 0 "[ . 1]" 1
35 1 15 SER HB2 1 16 ILE H . . 3.310 3.313 3.301 3.342 0.032 6 0 "[ . 1]" 1
36 2 15 SER HB2 2 16 ILE H . . 3.310 3.312 3.298 3.339 0.029 6 0 "[ . 1]" 1
37 1 15 SER H 1 15 SER HB3 . . 2.880 2.878 2.856 2.888 0.008 10 0 "[ . 1]" 1
38 2 15 SER H 2 15 SER HB3 . . 2.880 2.881 2.859 2.891 0.011 10 0 "[ . 1]" 1
39 1 15 SER H 1 15 SER HB2 . . 2.910 2.263 2.249 2.280 . 0 0 "[ . 1]" 1
40 2 15 SER H 2 15 SER HB2 . . 2.910 2.260 2.247 2.276 . 0 0 "[ . 1]" 1
41 1 15 SER H 1 15 SER HA . . 2.910 2.843 2.834 2.846 . 0 0 "[ . 1]" 1
42 2 15 SER H 2 15 SER HA . . 2.910 2.842 2.831 2.846 . 0 0 "[ . 1]" 1
43 1 13 ASN H 1 13 ASN HA . . 2.800 2.761 2.750 2.800 . 0 0 "[ . 1]" 1
44 2 13 ASN H 2 13 ASN HA . . 2.800 2.762 2.749 2.801 0.001 7 0 "[ . 1]" 1
45 1 11 MET H 1 11 MET HA . . 2.910 2.840 2.786 2.862 . 0 0 "[ . 1]" 1
46 2 11 MET H 2 11 MET HA . . 2.910 2.836 2.783 2.855 . 0 0 "[ . 1]" 1
47 1 7 GLU HA 1 10 PHE H . . 3.620 3.595 3.509 3.649 0.029 9 0 "[ . 1]" 1
48 2 7 GLU HA 2 10 PHE H . . 3.620 3.609 3.501 3.685 0.065 9 0 "[ . 1]" 1
49 1 10 PHE H 1 10 PHE HA . . 2.890 2.866 2.834 2.894 0.004 9 0 "[ . 1]" 1
50 2 10 PHE H 2 10 PHE HA . . 2.890 2.865 2.832 2.895 0.005 9 0 "[ . 1]" 1
51 1 9 PHE H 1 9 PHE QB . . 2.550 2.189 2.127 2.358 . 0 0 "[ . 1]" 1
52 2 9 PHE H 2 9 PHE QB . . 2.550 2.189 2.119 2.358 . 0 0 "[ . 1]" 1
53 1 5 PRO HA 1 8 LEU H . . 3.760 3.736 3.646 3.780 0.020 6 0 "[ . 1]" 1
54 2 5 PRO HA 2 8 LEU H . . 3.760 3.741 3.675 3.775 0.015 10 0 "[ . 1]" 1
55 1 9 PHE H 1 9 PHE HA . . 2.750 2.750 2.744 2.754 0.004 1 0 "[ . 1]" 1
56 2 9 PHE H 2 9 PHE HA . . 2.750 2.749 2.742 2.754 0.004 1 0 "[ . 1]" 1
57 1 7 GLU HB2 1 8 LEU H . . 3.160 3.039 2.810 3.168 0.008 7 0 "[ . 1]" 1
58 2 7 GLU HB2 2 8 LEU H . . 3.160 3.035 2.803 3.168 0.008 6 0 "[ . 1]" 1
59 1 8 LEU H 1 8 LEU QB . . 2.520 2.122 2.025 2.215 . 0 0 "[ . 1]" 1
60 2 8 LEU H 2 8 LEU QB . . 2.520 2.120 2.025 2.190 . 0 0 "[ . 1]" 1
61 1 7 GLU H 1 7 GLU QG . . 3.280 3.240 3.164 3.301 0.021 1 0 "[ . 1]" 1
62 2 7 GLU H 2 7 GLU QG . . 3.280 3.249 3.166 3.303 0.023 1 0 "[ . 1]" 1
63 1 7 GLU H 1 7 GLU HB2 . . 2.990 2.079 2.067 2.102 . 0 0 "[ . 1]" 1
64 2 7 GLU H 2 7 GLU HB2 . . 2.990 2.077 2.066 2.099 . 0 0 "[ . 1]" 1
65 1 4 ALA H 1 4 ALA MB . . 2.750 2.053 2.040 2.067 . 0 0 "[ . 1]" 1
66 2 4 ALA H 2 4 ALA MB . . 2.750 2.053 2.041 2.066 . 0 0 "[ . 1]" 1
67 1 27 ILE HB 1 28 HIS H . . 2.910 2.667 2.638 2.691 . 0 0 "[ . 1]" 1
68 2 27 ILE HB 2 28 HIS H . . 2.910 2.663 2.630 2.701 . 0 0 "[ . 1]" 1
69 1 28 HIS H 1 29 PHE H . . 3.010 2.807 2.787 2.850 . 0 0 "[ . 1]" 1
70 2 28 HIS H 2 29 PHE H . . 3.010 2.805 2.787 2.846 . 0 0 "[ . 1]" 1
71 1 25 LEU HA 1 28 HIS H . . 3.700 3.506 3.410 3.666 . 0 0 "[ . 1]" 1
72 2 25 LEU HA 2 28 HIS H . . 3.700 3.500 3.441 3.647 . 0 0 "[ . 1]" 1
73 1 32 TRP HA 1 33 ARG H . . 3.030 2.852 2.266 3.474 0.444 8 0 "[ . 1]" 1
74 2 32 TRP HA 2 33 ARG H . . 3.030 2.786 2.272 3.474 0.444 8 0 "[ . 1]" 1
75 1 33 ARG H 1 34 ILE H . . 3.380 3.069 2.705 3.412 0.032 6 0 "[ . 1]" 1
76 2 33 ARG H 2 34 ILE H . . 3.380 3.087 2.832 3.361 . 0 0 "[ . 1]" 1
77 1 12 ILE H 1 13 ASN H . . 3.540 2.574 2.425 3.001 . 0 0 "[ . 1]" 1
78 2 12 ILE H 2 13 ASN H . . 3.540 2.569 2.418 2.993 . 0 0 "[ . 1]" 1
79 1 17 LEU H 1 18 LEU H . . 3.070 2.596 2.540 2.620 . 0 0 "[ . 1]" 1
80 2 17 LEU H 2 18 LEU H . . 3.070 2.594 2.550 2.633 . 0 0 "[ . 1]" 1
81 1 14 THR HA 1 17 LEU H . . 3.710 3.685 3.605 3.761 0.051 2 0 "[ . 1]" 1
82 2 14 THR HA 2 17 LEU H . . 3.710 3.683 3.609 3.758 0.048 2 0 "[ . 1]" 1
83 1 16 ILE HA 1 17 LEU H . . 3.530 3.472 3.454 3.484 . 0 0 "[ . 1]" 1
84 2 16 ILE HA 2 17 LEU H . . 3.530 3.470 3.454 3.485 . 0 0 "[ . 1]" 1
85 1 15 SER HA 1 18 LEU H . . 3.710 3.646 3.577 3.717 0.007 5 0 "[ . 1]" 1
86 2 15 SER HA 2 18 LEU H . . 3.710 3.646 3.584 3.716 0.006 9 0 "[ . 1]" 1
87 1 6 PHE QB 1 7 GLU H . . 3.070 2.776 2.675 2.950 . 0 0 "[ . 1]" 1
88 2 6 PHE QB 2 7 GLU H . . 3.070 2.774 2.676 2.942 . 0 0 "[ . 1]" 1
89 1 3 SER HA 1 7 GLU H . . 3.960 4.012 3.991 4.035 0.075 9 0 "[ . 1]" 1
90 2 3 SER HA 2 7 GLU H . . 3.960 4.011 3.986 4.031 0.071 9 0 "[ . 1]" 1
91 1 6 PHE HA 1 7 GLU H . . 3.530 3.504 3.456 3.530 . 0 0 "[ . 1]" 1
92 2 6 PHE HA 2 7 GLU H . . 3.530 3.505 3.458 3.528 . 0 0 "[ . 1]" 1
93 1 18 LEU HA 1 21 ILE H . . 3.650 3.554 3.493 3.612 . 0 0 "[ . 1]" 1
94 2 18 LEU HA 2 21 ILE H . . 3.650 3.546 3.498 3.621 . 0 0 "[ . 1]" 1
95 1 20 PHE QB 1 21 ILE H . . 2.840 2.910 2.730 2.973 0.133 9 0 "[ . 1]" 1
96 2 20 PHE QB 2 21 ILE H . . 2.840 2.917 2.840 2.959 0.119 9 0 "[ . 1]" 1
97 1 10 PHE QB 1 11 MET H . . 2.910 2.885 2.677 2.944 0.034 10 0 "[ . 1]" 1
98 2 10 PHE QB 2 11 MET H . . 2.910 2.873 2.663 2.940 0.030 10 0 "[ . 1]" 1
99 1 25 LEU HB2 1 26 LEU H . . 3.560 2.865 2.740 2.974 . 0 0 "[ . 1]" 1
100 2 25 LEU HB2 2 26 LEU H . . 3.560 2.873 2.739 3.000 . 0 0 "[ . 1]" 1
101 1 23 ILE HA 1 26 LEU H . . 3.770 3.774 3.727 3.818 0.048 6 0 "[ . 1]" 1
102 2 23 ILE HA 2 26 LEU H . . 3.770 3.779 3.720 3.827 0.057 7 0 "[ . 1]" 1
103 1 27 ILE HA 1 31 GLY H . . 4.550 4.604 4.590 4.615 0.065 10 0 "[ . 1]" 1
104 2 27 ILE HA 2 31 GLY H . . 4.550 4.604 4.591 4.618 0.068 10 0 "[ . 1]" 1
105 1 30 GLU HA 1 31 GLY H . . 3.300 3.262 3.146 3.315 0.015 10 0 "[ . 1]" 1
106 2 30 GLU HA 2 31 GLY H . . 3.300 3.259 3.147 3.315 0.015 10 0 "[ . 1]" 1
107 1 31 GLY H 1 32 TRP H . . 3.140 2.140 2.071 2.276 . 0 0 "[ . 1]" 1
108 2 31 GLY H 2 32 TRP H . . 3.140 2.129 2.058 2.278 . 0 0 "[ . 1]" 1
109 1 27 ILE HA 1 30 GLU H . . 3.880 2.950 2.916 2.973 . 0 0 "[ . 1]" 1
110 2 27 ILE HA 2 30 GLU H . . 3.880 2.955 2.914 2.978 . 0 0 "[ . 1]" 1
111 1 30 GLU H 1 31 GLY H . . 2.780 2.635 2.621 2.695 . 0 0 "[ . 1]" 1
112 2 30 GLU H 2 31 GLY H . . 2.780 2.634 2.619 2.693 . 0 0 "[ . 1]" 1
113 1 29 PHE H 1 30 GLU H . . 2.920 2.158 2.139 2.178 . 0 0 "[ . 1]" 1
114 2 29 PHE H 2 30 GLU H . . 2.920 2.163 2.129 2.178 . 0 0 "[ . 1]" 1
115 1 26 LEU HA 1 29 PHE H . . 3.710 3.805 3.719 3.848 0.138 8 0 "[ . 1]" 1
116 2 26 LEU HA 2 29 PHE H . . 3.710 3.805 3.725 3.846 0.136 4 0 "[ . 1]" 1
117 1 29 PHE H 1 31 GLY H . . 3.880 3.910 3.866 3.969 0.089 3 0 "[ . 1]" 1
118 2 29 PHE H 2 31 GLY H . . 3.880 3.902 3.869 3.963 0.083 3 0 "[ . 1]" 1
119 1 6 PHE H 1 7 GLU H . . 2.980 2.492 2.401 2.629 . 0 0 "[ . 1]" 1
120 2 6 PHE H 2 7 GLU H . . 2.980 2.491 2.399 2.628 . 0 0 "[ . 1]" 1
121 1 26 LEU HA 1 27 ILE H . . 3.520 3.556 3.546 3.571 0.051 1 0 "[ . 1]" 1
122 2 26 LEU HA 2 27 ILE H . . 3.520 3.555 3.543 3.570 0.050 3 0 "[ . 1]" 1
123 1 26 LEU H 1 27 ILE H . . 2.920 2.857 2.760 2.996 0.076 3 0 "[ . 1]" 1
124 2 26 LEU H 2 27 ILE H . . 2.920 2.854 2.748 2.999 0.079 3 0 "[ . 1]" 1
125 1 26 LEU QB 1 27 ILE H . . 2.970 2.513 2.308 2.626 . 0 0 "[ . 1]" 1
126 2 26 LEU QB 2 27 ILE H . . 2.970 2.522 2.317 2.627 . 0 0 "[ . 1]" 1
127 1 24 VAL HA 1 27 ILE H . . 3.720 3.626 3.534 3.751 0.031 7 0 "[ . 1]" 1
128 2 24 VAL HA 2 27 ILE H . . 3.720 3.624 3.534 3.732 0.012 7 0 "[ . 1]" 1
129 1 23 ILE H 1 24 VAL H . . 3.040 2.777 2.399 2.952 . 0 0 "[ . 1]" 1
130 2 23 ILE H 2 24 VAL H . . 3.040 2.775 2.399 2.988 . 0 0 "[ . 1]" 1
131 1 24 VAL H 1 25 LEU H . . 3.150 2.560 2.376 2.694 . 0 0 "[ . 1]" 1
132 2 24 VAL H 2 25 LEU H . . 3.150 2.550 2.375 2.672 . 0 0 "[ . 1]" 1
133 1 2 ASP H 1 3 SER H . . 4.000 3.798 2.179 3.999 . 0 0 "[ . 1]" 1
134 2 2 ASP H 2 3 SER H . . 4.000 3.797 2.180 4.001 0.001 3 0 "[ . 1]" 1
135 1 1 MET H1 1 2 ASP H . . 3.690 3.021 2.401 3.672 . 0 0 "[ . 1]" 1
136 2 1 MET H1 2 2 ASP H . . 3.690 3.014 2.389 3.702 0.012 2 0 "[ . 1]" 1
137 1 25 LEU H 1 26 LEU H . . 3.280 2.700 2.574 2.797 . 0 0 "[ . 1]" 1
138 2 25 LEU H 2 26 LEU H . . 3.280 2.696 2.585 2.771 . 0 0 "[ . 1]" 1
139 1 19 ILE HB 1 20 PHE H . . 3.140 2.115 2.084 2.153 . 0 0 "[ . 1]" 1
140 2 19 ILE HB 2 20 PHE H . . 3.140 2.117 2.093 2.152 . 0 0 "[ . 1]" 1
141 1 13 ASN QB 1 14 THR H . . 3.290 2.356 2.155 2.485 . 0 0 "[ . 1]" 1
142 2 13 ASN QB 2 14 THR H . . 3.290 2.364 2.183 2.477 . 0 0 "[ . 1]" 1
143 1 18 LEU HA 1 22 PHE H . . 3.760 3.671 3.515 3.786 0.026 7 0 "[ . 1]" 1
144 2 18 LEU HA 2 22 PHE H . . 3.760 3.678 3.581 3.773 0.013 10 0 "[ . 1]" 1
145 1 21 ILE HB 1 22 PHE H . . 2.880 2.626 2.485 2.750 . 0 0 "[ . 1]" 1
146 2 21 ILE HB 2 22 PHE H . . 2.880 2.630 2.450 2.772 . 0 0 "[ . 1]" 1
147 1 19 ILE H 1 20 PHE H . . 3.020 2.970 2.930 3.081 0.061 7 0 "[ . 1]" 1
148 2 19 ILE H 2 20 PHE H . . 3.020 2.972 2.914 3.067 0.047 7 0 "[ . 1]" 1
149 1 4 ALA H 1 5 PRO QD . . 3.120 1.910 1.893 1.923 . 0 0 "[ . 1]" 1
150 2 4 ALA H 2 5 PRO QD . . 3.120 1.907 1.894 1.914 . 0 0 "[ . 1]" 1
151 1 3 SER H 1 4 ALA H . . 3.170 2.824 2.598 2.939 . 0 0 "[ . 1]" 1
152 2 3 SER H 2 4 ALA H . . 3.170 2.821 2.588 2.959 . 0 0 "[ . 1]" 1
153 1 3 SER HA 1 4 ALA H . . 2.800 2.843 2.821 2.864 0.064 9 0 "[ . 1]" 1
154 2 3 SER HA 2 4 ALA H . . 2.800 2.844 2.821 2.869 0.069 9 0 "[ . 1]" 1
155 1 32 TRP H 1 33 ARG H . . 3.430 2.696 2.216 3.535 0.105 6 0 "[ . 1]" 1
156 2 32 TRP H 2 33 ARG H . . 3.430 2.783 2.147 3.513 0.083 6 0 "[ . 1]" 1
157 1 31 GLY HA3 1 32 TRP H . . 3.450 3.561 3.554 3.568 0.118 8 0 "[ . 1]" 1
158 2 31 GLY HA3 2 32 TRP H . . 3.450 3.560 3.552 3.568 0.118 8 0 "[ . 1]" 1
159 1 29 PHE HA 1 32 TRP H . . 3.880 3.911 3.905 3.917 0.037 7 0 "[ . 1]" 1
160 2 29 PHE HA 2 32 TRP H . . 3.880 3.909 3.905 3.918 0.038 10 0 "[ . 1]" 1
161 1 9 PHE H 1 10 PHE H . . 2.990 2.849 2.795 2.922 . 0 0 "[ . 1]" 1
162 2 9 PHE H 2 10 PHE H . . 2.990 2.853 2.792 2.914 . 0 0 "[ . 1]" 1
163 1 8 LEU QB 1 9 PHE H . . 2.740 2.714 2.615 2.755 0.015 8 0 "[ . 1]" 1
164 2 8 LEU QB 2 9 PHE H . . 2.740 2.713 2.614 2.756 0.016 5 0 "[ . 1]" 1
165 1 6 PHE HA 1 9 PHE H . . 3.680 3.533 3.442 3.620 . 0 0 "[ . 1]" 1
166 2 6 PHE HA 2 9 PHE H . . 3.680 3.521 3.418 3.669 . 0 0 "[ . 1]" 1
167 1 15 SER HB3 1 16 ILE H . . 3.220 2.073 2.065 2.082 . 0 0 "[ . 1]" 1
168 2 15 SER HB3 2 16 ILE H . . 3.220 2.075 2.060 2.087 . 0 0 "[ . 1]" 1
169 1 14 THR MG 1 15 SER H . . 3.940 2.646 2.118 3.661 . 0 0 "[ . 1]" 1
170 2 14 THR MG 2 15 SER H . . 3.940 2.747 2.100 3.691 . 0 0 "[ . 1]" 1
171 1 14 THR H 1 15 SER H . . 2.980 2.714 2.617 2.787 . 0 0 "[ . 1]" 1
172 2 14 THR H 2 15 SER H . . 2.980 2.717 2.623 2.793 . 0 0 "[ . 1]" 1
173 1 2 ASP H 1 2 ASP QB . . 2.870 2.768 2.363 2.855 . 0 0 "[ . 1]" 1
174 2 2 ASP H 2 2 ASP QB . . 2.870 2.768 2.361 2.857 . 0 0 "[ . 1]" 1
175 1 22 PHE HA 1 22 PHE QB . . 2.580 2.371 2.350 2.390 . 0 0 "[ . 1]" 1
176 2 22 PHE HA 2 22 PHE QB . . 2.580 2.370 2.349 2.391 . 0 0 "[ . 1]" 1
177 1 20 PHE QB 1 21 ILE HG13 . . 3.810 3.810 3.700 3.873 0.063 4 0 "[ . 1]" 1
178 2 20 PHE QB 2 21 ILE HG13 . . 3.810 3.817 3.711 3.868 0.058 4 0 "[ . 1]" 1
179 1 27 ILE HA 1 27 ILE HB . . 2.970 2.965 2.963 2.966 . 0 0 "[ . 1]" 1
180 2 27 ILE HA 2 27 ILE HB . . 2.970 2.965 2.962 2.967 . 0 0 "[ . 1]" 1
181 1 8 LEU HA 1 11 MET H . . 3.710 3.053 2.935 3.220 . 0 0 "[ . 1]" 1
182 2 8 LEU HA 2 11 MET H . . 3.710 3.061 2.935 3.230 . 0 0 "[ . 1]" 1
183 1 29 PHE HA 1 29 PHE HB2 . . 2.980 2.997 2.991 3.006 0.026 3 0 "[ . 1]" 1
184 2 29 PHE HA 2 29 PHE HB2 . . 2.980 2.996 2.991 3.004 0.024 3 0 "[ . 1]" 1
185 1 3 SER QB 1 6 PHE QB . . 3.560 2.849 2.670 3.301 . 0 0 "[ . 1]" 1
186 2 3 SER QB 2 6 PHE QB . . 3.560 2.863 2.672 3.285 . 0 0 "[ . 1]" 1
187 1 34 ILE HA 1 34 ILE HG12 . . 3.190 2.655 2.502 2.737 . 0 0 "[ . 1]" 1
188 2 34 ILE HA 2 34 ILE HG12 . . 3.190 2.646 2.498 2.727 . 0 0 "[ . 1]" 1
189 1 34 ILE HA 1 34 ILE HG13 . . 3.350 2.893 2.769 3.094 . 0 0 "[ . 1]" 1
190 2 34 ILE HA 2 34 ILE HG13 . . 3.350 2.907 2.797 3.101 . 0 0 "[ . 1]" 1
191 1 25 LEU HG 1 26 LEU H . . 5.070 4.770 4.597 4.884 . 0 0 "[ . 1]" 1
192 2 25 LEU HG 2 26 LEU H . . 5.070 4.780 4.638 4.893 . 0 0 "[ . 1]" 1
193 1 32 TRP QB 1 33 ARG H . . 3.580 3.659 2.963 3.855 0.275 2 0 "[ . 1]" 1
194 2 32 TRP QB 2 33 ARG H . . 3.580 3.674 2.958 3.893 0.313 4 0 "[ . 1]" 1
195 1 2 ASP HA 1 3 SER H . . 3.210 2.247 2.138 3.220 0.010 1 0 "[ . 1]" 1
196 2 2 ASP HA 2 3 SER H . . 3.210 2.247 2.138 3.221 0.011 1 0 "[ . 1]" 1
197 1 10 PHE HA 1 13 ASN QB . . 3.620 2.677 2.403 3.119 . 0 0 "[ . 1]" 1
198 2 10 PHE HA 2 13 ASN QB . . 3.620 2.656 2.392 3.098 . 0 0 "[ . 1]" 1
199 1 30 GLU H 1 30 GLU QB . . 3.820 2.132 2.085 2.208 . 0 0 "[ . 1]" 1
200 2 30 GLU H 2 30 GLU QB . . 3.820 2.137 2.078 2.205 . 0 0 "[ . 1]" 1
201 1 4 ALA HA 1 7 GLU HB3 . . 4.430 4.501 4.482 4.516 0.086 1 0 "[ . 1]" 1
202 2 4 ALA HA 2 7 GLU HB3 . . 4.430 4.500 4.480 4.516 0.086 1 0 "[ . 1]" 1
203 1 7 GLU H 1 7 GLU HB3 . . 3.340 3.353 3.316 3.392 0.052 9 0 "[ . 1]" 1
204 2 7 GLU H 2 7 GLU HB3 . . 3.340 3.349 3.315 3.390 0.050 9 0 "[ . 1]" 1
205 1 16 ILE HA 1 19 ILE HB . . 3.740 3.087 2.990 3.247 . 0 0 "[ . 1]" 1
206 2 16 ILE HA 2 19 ILE HB . . 3.740 3.081 3.017 3.262 . 0 0 "[ . 1]" 1
207 1 14 THR HA 1 17 LEU HB2 . . 3.780 2.829 2.615 2.979 . 0 0 "[ . 1]" 1
208 2 14 THR HA 2 17 LEU HB2 . . 3.780 2.821 2.652 2.961 . 0 0 "[ . 1]" 1
209 1 30 GLU H 1 30 GLU QG . . 3.500 3.101 2.892 3.635 0.135 3 0 "[ . 1]" 1
210 2 30 GLU H 2 30 GLU QG . . 3.500 3.082 2.846 3.605 0.105 3 0 "[ . 1]" 1
211 1 27 ILE MG 1 28 HIS HA . . 3.500 2.792 2.783 2.804 . 0 0 "[ . 1]" 1
212 2 27 ILE MG 2 28 HIS HA . . 3.500 2.790 2.784 2.800 . 0 0 "[ . 1]" 1
213 1 20 PHE HA 1 23 ILE HB . . 3.190 2.512 2.194 2.760 . 0 0 "[ . 1]" 1
214 2 20 PHE HA 2 23 ILE HB . . 3.190 2.519 2.269 2.708 . 0 0 "[ . 1]" 1
215 1 20 PHE HA 1 24 VAL H . . 3.900 3.642 3.477 3.931 0.031 6 0 "[ . 1]" 1
216 2 20 PHE HA 2 24 VAL H . . 3.900 3.635 3.489 3.905 0.005 7 0 "[ . 1]" 1
217 1 27 ILE MG 1 28 HIS HB3 . . 4.320 4.379 4.354 4.401 0.081 5 0 "[ . 1]" 1
218 2 27 ILE MG 2 28 HIS HB3 . . 4.320 4.375 4.353 4.418 0.098 5 0 "[ . 1]" 1
219 1 12 ILE MG 1 13 ASN HA . . 3.770 3.237 3.151 3.400 . 0 0 "[ . 1]" 1
220 2 12 ILE MG 2 13 ASN HA . . 3.770 3.240 3.154 3.393 . 0 0 "[ . 1]" 1
221 1 13 ASN HA 1 16 ILE MD . . 4.010 3.057 2.169 3.641 . 0 0 "[ . 1]" 1
222 2 13 ASN HA 2 16 ILE MD . . 4.010 3.045 2.150 3.594 . 0 0 "[ . 1]" 1
223 1 13 ASN HA 1 16 ILE HB . . 3.840 3.452 3.111 3.749 . 0 0 "[ . 1]" 1
224 2 13 ASN HA 2 16 ILE HB . . 3.840 3.436 3.118 3.698 . 0 0 "[ . 1]" 1
225 1 18 LEU HA 1 21 ILE HB . . 3.060 2.132 2.061 2.188 . 0 0 "[ . 1]" 1
226 2 18 LEU HA 2 21 ILE HB . . 3.060 2.123 2.061 2.241 . 0 0 "[ . 1]" 1
227 1 15 SER HA 1 18 LEU HB2 . . 4.000 2.773 2.698 2.890 . 0 0 "[ . 1]" 1
228 2 15 SER HA 2 18 LEU HB2 . . 4.000 2.784 2.682 2.872 . 0 0 "[ . 1]" 1
229 1 34 ILE H 1 34 ILE HA . . 2.740 2.813 2.748 2.906 0.166 8 0 "[ . 1]" 1
230 2 34 ILE H 2 34 ILE HA . . 2.740 2.801 2.760 2.907 0.167 8 0 "[ . 1]" 1
231 1 21 ILE HA 1 24 VAL HB . . 3.330 3.272 3.114 3.339 0.009 7 0 "[ . 1]" 1
232 2 21 ILE HA 2 24 VAL HB . . 3.330 3.261 3.129 3.355 0.025 7 0 "[ . 1]" 1
233 1 22 PHE QB 1 23 ILE H . . 2.900 2.496 2.313 2.911 0.011 6 0 "[ . 1]" 1
234 2 22 PHE QB 2 23 ILE H . . 2.900 2.492 2.266 2.911 0.011 5 0 "[ . 1]" 1
235 1 19 ILE HA 1 22 PHE QB . . 3.440 3.456 3.373 3.495 0.055 3 0 "[ . 1]" 1
236 2 19 ILE HA 2 22 PHE QB . . 3.440 3.458 3.394 3.489 0.049 3 0 "[ . 1]" 1
237 1 1 MET HA 1 2 ASP H . . 3.000 2.792 2.175 2.992 . 0 0 "[ . 1]" 1
238 2 1 MET HA 2 2 ASP H . . 3.000 2.798 2.170 2.995 . 0 0 "[ . 1]" 1
239 1 7 GLU HA 1 10 PHE QB . . 3.500 3.425 3.193 3.508 0.008 6 0 "[ . 1]" 1
240 2 7 GLU HA 2 10 PHE QB . . 3.500 3.425 3.194 3.518 0.018 6 0 "[ . 1]" 1
241 1 31 GLY HA2 1 32 TRP H . . 3.470 2.701 2.613 2.753 . 0 0 "[ . 1]" 1
242 2 31 GLY HA2 2 32 TRP H . . 3.470 2.709 2.612 2.762 . 0 0 "[ . 1]" 1
243 1 4 ALA HA 1 7 GLU HB2 . . 4.070 3.114 3.043 3.195 . 0 0 "[ . 1]" 1
244 2 4 ALA HA 2 7 GLU HB2 . . 4.070 3.121 3.040 3.194 . 0 0 "[ . 1]" 1
245 1 19 ILE HA 1 22 PHE H . . 3.680 3.807 3.716 3.864 0.184 9 0 "[ . 1]" 1
246 2 19 ILE HA 2 22 PHE H . . 3.680 3.801 3.699 3.864 0.184 7 0 "[ . 1]" 1
247 1 29 PHE QB 1 30 GLU H . . 3.930 2.996 2.932 3.061 . 0 0 "[ . 1]" 1
248 2 29 PHE QB 2 30 GLU H . . 3.930 2.986 2.935 3.052 . 0 0 "[ . 1]" 1
249 1 25 LEU QD 1 28 HIS HB2 . . 3.980 3.904 3.857 3.943 . 0 0 "[ . 1]" 1
250 2 25 LEU QD 2 28 HIS HB2 . . 3.980 3.897 3.832 3.945 . 0 0 "[ . 1]" 1
251 1 9 PHE HA 1 12 ILE MD . . 3.300 2.497 1.998 2.845 . 0 0 "[ . 1]" 1
252 2 9 PHE HA 2 12 ILE MD . . 3.300 2.495 1.989 2.921 . 0 0 "[ . 1]" 1
253 1 9 PHE HA 1 12 ILE HB . . 3.360 3.348 3.204 3.386 0.026 7 0 "[ . 1]" 1
254 2 9 PHE HA 2 12 ILE HB . . 3.360 3.360 3.298 3.398 0.038 7 0 "[ . 1]" 1
255 1 24 VAL HA 1 27 ILE HB . . 3.270 3.310 3.256 3.366 0.096 3 0 "[ . 1]" 1
256 2 24 VAL HA 2 27 ILE HB . . 3.270 3.324 3.286 3.368 0.098 3 0 "[ . 1]" 1
257 1 17 LEU HA 1 20 PHE QB . . 3.280 3.423 3.384 3.465 0.185 6 0 "[ . 1]" 1
258 2 17 LEU HA 2 20 PHE QB . . 3.280 3.416 3.379 3.475 0.195 7 0 "[ . 1]" 1
259 1 23 ILE HA 1 26 LEU MD2 . . 2.690 2.746 2.706 2.770 0.080 4 0 "[ . 1]" 1
260 2 23 ILE HA 2 26 LEU MD2 . . 2.690 2.743 2.692 2.771 0.081 4 0 "[ . 1]" 1
261 1 23 ILE HA 1 26 LEU QB . . 3.050 3.046 2.675 3.151 0.101 9 0 "[ . 1]" 1
262 2 23 ILE HA 2 26 LEU QB . . 3.050 3.059 2.691 3.118 0.068 3 0 "[ . 1]" 1
263 1 25 LEU HA 1 28 HIS HB3 . . 3.520 2.485 2.385 2.552 . 0 0 "[ . 1]" 1
264 2 25 LEU HA 2 28 HIS HB3 . . 3.520 2.489 2.377 2.578 . 0 0 "[ . 1]" 1
265 1 33 ARG HA 1 34 ILE H . . 2.790 2.659 2.311 2.844 0.054 1 0 "[ . 1]" 1
266 2 33 ARG HA 2 34 ILE H . . 2.790 2.657 2.362 2.828 0.038 3 0 "[ . 1]" 1
267 1 2 ASP QB 1 3 SER H . . 3.430 3.408 3.376 3.456 0.026 1 0 "[ . 1]" 1
268 2 2 ASP QB 2 3 SER H . . 3.430 3.410 3.382 3.457 0.027 1 0 "[ . 1]" 1
269 1 22 PHE HA 1 25 LEU HB2 . . 3.190 2.388 2.119 2.778 . 0 0 "[ . 1]" 1
270 2 22 PHE HA 2 25 LEU HB2 . . 3.190 2.371 2.074 2.713 . 0 0 "[ . 1]" 1
271 1 22 PHE HA 1 25 LEU H . . 3.430 3.405 3.089 3.502 0.072 5 0 "[ . 1]" 1
272 2 22 PHE HA 2 25 LEU H . . 3.430 3.403 3.072 3.504 0.074 5 0 "[ . 1]" 1
273 1 17 LEU HB3 1 21 ILE MD . . 2.790 2.529 2.287 2.684 . 0 0 "[ . 1]" 1
274 2 17 LEU HB3 2 21 ILE MD . . 2.790 2.541 2.332 2.796 0.006 9 0 "[ . 1]" 1
275 1 26 LEU HA 1 29 PHE QB . . 3.720 3.202 3.151 3.263 . 0 0 "[ . 1]" 1
276 2 26 LEU HA 2 29 PHE QB . . 3.720 3.186 3.143 3.269 . 0 0 "[ . 1]" 1
277 1 26 LEU HA 1 30 GLU H . . 4.140 4.203 4.159 4.279 0.139 10 0 "[ . 1]" 1
278 2 26 LEU HA 2 30 GLU H . . 4.140 4.201 4.160 4.278 0.138 10 0 "[ . 1]" 1
279 1 4 ALA MB 1 5 PRO QD . . 3.110 1.884 1.864 1.896 . 0 0 "[ . 1]" 1
280 2 4 ALA MB 2 5 PRO QD . . 3.110 1.884 1.863 1.897 . 0 0 "[ . 1]" 1
281 1 4 ALA HA 1 5 PRO QD . . 3.360 3.470 3.469 3.470 0.110 7 0 "[ . 1]" 1
282 2 4 ALA HA 2 5 PRO QD . . 3.360 3.470 3.469 3.470 0.110 2 0 "[ . 1]" 1
283 1 8 LEU HA 1 11 MET HB3 . . 3.560 3.596 3.569 3.620 0.060 2 0 "[ . 1]" 1
284 2 8 LEU HA 2 11 MET HB3 . . 3.560 3.600 3.570 3.649 0.089 2 0 "[ . 1]" 1
285 1 8 LEU HA 1 11 MET HB2 . . 3.350 2.040 1.996 2.107 . 0 0 "[ . 1]" 1
286 2 8 LEU HA 2 11 MET HB2 . . 3.350 2.045 2.000 2.132 . 0 0 "[ . 1]" 1
287 1 5 PRO HA 1 8 LEU QB . . 3.170 3.180 3.135 3.194 0.024 3 0 "[ . 1]" 1
288 2 5 PRO HA 2 8 LEU QB . . 3.170 3.181 3.130 3.202 0.032 2 0 "[ . 1]" 1
289 1 27 ILE HA 1 30 GLU QB . . 3.370 1.879 1.754 2.067 . 0 0 "[ . 1]" 1
290 2 27 ILE HA 2 30 GLU QB . . 3.370 1.904 1.762 2.129 . 0 0 "[ . 1]" 1
291 1 16 ILE HA 1 16 ILE MD . . 4.140 3.805 3.543 3.883 . 0 0 "[ . 1]" 1
292 2 16 ILE HA 2 16 ILE MD . . 4.140 3.807 3.560 3.884 . 0 0 "[ . 1]" 1
293 1 16 ILE HA 1 19 ILE MD . . 3.910 2.020 1.926 2.160 . 0 0 "[ . 1]" 1
294 2 16 ILE HA 2 19 ILE MD . . 3.910 2.019 1.937 2.160 . 0 0 "[ . 1]" 1
295 1 19 ILE HA 1 19 ILE MD . . 3.930 3.863 3.851 3.877 . 0 0 "[ . 1]" 1
296 2 19 ILE HA 2 19 ILE MD . . 3.930 3.863 3.850 3.875 . 0 0 "[ . 1]" 1
297 1 12 ILE HA 1 12 ILE MD . . 3.580 3.648 3.605 3.708 0.128 10 0 "[ . 1]" 1
298 2 12 ILE HA 2 12 ILE MD . . 3.580 3.647 3.602 3.698 0.118 10 0 "[ . 1]" 1
299 1 23 ILE HA 1 23 ILE MD . . 3.380 2.929 2.522 3.156 . 0 0 "[ . 1]" 1
300 2 23 ILE HA 2 23 ILE MD . . 3.380 2.937 2.607 3.137 . 0 0 "[ . 1]" 1
301 1 21 ILE HA 1 21 ILE MD . . 3.770 3.745 3.740 3.749 . 0 0 "[ . 1]" 1
302 2 21 ILE HA 2 21 ILE MD . . 3.770 3.744 3.739 3.752 . 0 0 "[ . 1]" 1
303 1 16 ILE MG 1 20 PHE QB . . 4.270 3.860 3.728 4.093 . 0 0 "[ . 1]" 1
304 2 16 ILE MG 2 20 PHE QB . . 4.270 3.855 3.621 4.034 . 0 0 "[ . 1]" 1
305 1 12 ILE HA 1 12 ILE MG . . 3.500 2.387 2.364 2.409 . 0 0 "[ . 1]" 1
306 2 12 ILE HA 2 12 ILE MG . . 3.500 2.386 2.369 2.403 . 0 0 "[ . 1]" 1
307 1 21 ILE HA 1 21 ILE MG . . 2.940 2.655 2.622 2.671 . 0 0 "[ . 1]" 1
308 2 21 ILE HA 2 21 ILE MG . . 2.940 2.655 2.606 2.673 . 0 0 "[ . 1]" 1
309 1 19 ILE MG 1 20 PHE QB . . 3.790 3.645 3.517 3.786 . 0 0 "[ . 1]" 1
310 2 19 ILE MG 2 20 PHE QB . . 3.790 3.639 3.508 3.829 0.039 7 0 "[ . 1]" 1
311 1 19 ILE HA 1 19 ILE MG . . 3.170 2.410 2.357 2.429 . 0 0 "[ . 1]" 1
312 2 19 ILE HA 2 19 ILE MG . . 3.170 2.409 2.352 2.431 . 0 0 "[ . 1]" 1
313 1 27 ILE HA 1 27 ILE MG . . 2.940 2.676 2.668 2.681 . 0 0 "[ . 1]" 1
314 2 27 ILE HA 2 27 ILE MG . . 2.940 2.675 2.667 2.683 . 0 0 "[ . 1]" 1
315 1 23 ILE HA 1 23 ILE MG . . 2.650 2.677 2.656 2.725 0.075 10 0 "[ . 1]" 1
316 2 23 ILE HA 2 23 ILE MG . . 2.650 2.675 2.654 2.709 0.059 6 0 "[ . 1]" 1
317 1 8 LEU HA 1 11 MET ME . . 3.370 3.076 2.435 3.383 0.013 5 0 "[ . 1]" 1
318 2 8 LEU HA 2 11 MET ME . . 3.370 3.080 2.517 3.384 0.014 5 0 "[ . 1]" 1
319 1 14 THR HA 1 14 THR MG . . 3.540 2.965 2.407 3.202 . 0 0 "[ . 1]" 1
320 2 14 THR HA 2 14 THR MG . . 3.540 2.898 2.410 3.202 . 0 0 "[ . 1]" 1
321 1 24 VAL HA 1 24 VAL MG1 . . 2.760 2.455 2.394 2.518 . 0 0 "[ . 1]" 1
322 2 24 VAL HA 2 24 VAL MG1 . . 2.760 2.460 2.411 2.507 . 0 0 "[ . 1]" 1
323 1 24 VAL HA 1 24 VAL MG2 . . 2.600 2.319 2.225 2.370 . 0 0 "[ . 1]" 1
324 2 24 VAL HA 2 24 VAL MG2 . . 2.600 2.316 2.236 2.358 . 0 0 "[ . 1]" 1
325 1 25 LEU HA 1 25 LEU QD . . 2.540 2.011 1.930 2.081 . 0 0 "[ . 1]" 1
326 2 25 LEU HA 2 25 LEU QD . . 2.540 2.017 1.947 2.087 . 0 0 "[ . 1]" 1
327 1 25 LEU HB3 1 25 LEU QD . . 2.760 2.064 2.038 2.096 . 0 0 "[ . 1]" 1
328 2 25 LEU HB3 2 25 LEU QD . . 2.760 2.065 2.042 2.096 . 0 0 "[ . 1]" 1
329 1 18 LEU HB3 1 18 LEU QD . . 2.980 2.013 1.998 2.041 . 0 0 "[ . 1]" 1
330 1 8 LEU HA 1 8 LEU QD . . 2.900 2.037 1.874 2.233 . 0 0 "[ . 1]" 1
331 2 8 LEU HA 2 8 LEU QD . . 2.900 2.038 1.872 2.237 . 0 0 "[ . 1]" 1
332 1 17 LEU HA 1 17 LEU MD2 . . 3.230 2.321 2.187 2.446 . 0 0 "[ . 1]" 1
333 1 17 LEU HA 1 17 LEU MD1 . . 3.730 3.766 3.742 3.776 0.046 3 0 "[ . 1]" 1
334 1 18 LEU HB2 1 18 LEU QD . . 3.060 2.414 2.397 2.433 . 0 0 "[ . 1]" 1
335 1 18 LEU HA 1 18 LEU QD . . 2.860 1.891 1.882 1.903 . 0 0 "[ . 1]" 1
336 1 25 LEU QD 1 29 PHE QD . . 3.980 3.077 2.820 3.426 . 0 0 "[ . 1]" 1
337 2 25 LEU QD 2 29 PHE QD . . 3.980 3.054 2.840 3.353 . 0 0 "[ . 1]" 1
338 1 25 LEU HB2 1 25 LEU QD . . 2.810 2.348 2.308 2.406 . 0 0 "[ . 1]" 1
339 2 25 LEU HB2 2 25 LEU QD . . 2.810 2.344 2.306 2.397 . 0 0 "[ . 1]" 1
340 1 12 ILE MG 1 13 ASN HD21 . . 4.790 4.291 3.175 4.748 . 0 0 "[ . 1]" 1
341 2 12 ILE MG 2 13 ASN HD21 . . 4.790 4.310 3.214 4.744 . 0 0 "[ . 1]" 1
342 1 24 VAL HA 1 27 ILE MD . . 3.140 3.137 3.047 3.200 0.060 3 0 "[ . 1]" 1
343 2 24 VAL HA 2 27 ILE MD . . 3.140 3.125 3.022 3.202 0.062 3 0 "[ . 1]" 1
344 1 27 ILE MG 1 28 HIS HB2 . . 3.520 3.646 3.602 3.701 0.181 3 0 "[ . 1]" 1
345 2 27 ILE MG 2 28 HIS HB2 . . 3.520 3.639 3.596 3.694 0.174 3 0 "[ . 1]" 1
346 1 27 ILE MG 1 29 PHE QD . . 3.890 6.512 6.484 6.540 2.650 8 10 [******-+**] 1
347 2 27 ILE MG 2 29 PHE QD . . 3.890 6.510 6.497 6.546 2.656 8 10 [-******+**] 1
348 1 18 LEU HA 1 21 ILE MD . . 3.600 2.607 2.437 2.705 . 0 0 "[ . 1]" 1
349 2 18 LEU HA 2 21 ILE MD . . 3.600 2.598 2.431 2.701 . 0 0 "[ . 1]" 1
350 1 25 LEU QD 1 28 HIS HB3 . . 3.510 3.059 2.904 3.253 . 0 0 "[ . 1]" 1
351 2 25 LEU QD 2 28 HIS HB3 . . 3.510 3.045 2.861 3.192 . 0 0 "[ . 1]" 1
352 1 24 VAL HA 1 25 LEU QD . . 4.730 5.462 5.265 5.602 0.872 8 10 [*******+*-] 1
353 2 24 VAL HA 2 25 LEU QD . . 4.730 5.475 5.319 5.609 0.879 8 10 [*******+*-] 1
354 1 25 LEU QD 1 29 PHE QE . . 2.990 2.511 2.347 2.740 . 0 0 "[ . 1]" 1
355 2 25 LEU QD 2 29 PHE QE . . 2.990 2.494 2.387 2.704 . 0 0 "[ . 1]" 1
356 1 15 SER HB2 1 19 ILE MD . . 4.140 4.094 3.859 4.178 0.038 4 0 "[ . 1]" 1
357 2 15 SER HB2 2 19 ILE MD . . 4.140 4.093 3.839 4.188 0.048 7 0 "[ . 1]" 1
358 1 20 PHE HA 1 23 ILE MD . . 3.290 3.449 3.377 3.557 0.267 7 0 "[ . 1]" 1
359 2 20 PHE HA 2 23 ILE MD . . 3.290 3.447 3.387 3.492 0.202 6 0 "[ . 1]" 1
360 1 17 LEU MD2 1 20 PHE QB . . 3.880 3.840 3.704 3.886 0.006 4 0 "[ . 1]" 1
361 1 17 LEU MD2 1 21 ILE HB . . 3.760 3.708 3.609 3.769 0.009 2 0 "[ . 1]" 1
362 1 20 PHE QD 1 23 ILE MG . . 3.520 3.484 3.005 3.665 0.145 10 0 "[ . 1]" 1
363 2 20 PHE QD 2 23 ILE MG . . 3.520 3.467 3.063 3.629 0.109 7 0 "[ . 1]" 1
364 1 20 PHE HA 1 23 ILE MG . . 3.860 3.251 3.022 3.443 . 0 0 "[ . 1]" 1
365 2 20 PHE HA 2 23 ILE MG . . 3.860 3.261 3.041 3.418 . 0 0 "[ . 1]" 1
366 1 20 PHE QE 1 24 VAL MG1 . . 4.200 4.125 3.969 4.332 0.132 9 0 "[ . 1]" 1
367 2 20 PHE QE 2 24 VAL MG1 . . 4.200 4.102 4.022 4.312 0.112 9 0 "[ . 1]" 1
368 1 24 VAL MG1 1 25 LEU HA . . 3.520 3.265 3.013 3.530 0.010 7 0 "[ . 1]" 1
369 2 24 VAL MG1 2 25 LEU HA . . 3.520 3.258 3.032 3.491 . 0 0 "[ . 1]" 1
370 1 14 THR MG 1 18 LEU QD . . 3.110 2.533 1.877 2.982 . 0 0 "[ . 1]" 1
371 1 14 THR MG 1 18 LEU HG . . 3.700 3.177 2.031 3.739 0.039 7 0 "[ . 1]" 1
372 2 14 THR MG 2 18 LEU HG . . 3.700 3.018 1.932 3.727 0.027 7 0 "[ . 1]" 1
373 1 8 LEU QD 1 11 MET HB3 . . 3.490 3.238 2.899 3.530 0.040 9 0 "[ . 1]" 1
374 2 8 LEU QD 2 11 MET HB3 . . 3.490 3.240 2.979 3.529 0.039 9 0 "[ . 1]" 1
375 1 8 LEU QD 1 11 MET HB2 . . 3.660 2.734 2.464 3.028 . 0 0 "[ . 1]" 1
376 2 8 LEU QD 2 11 MET HB2 . . 3.660 2.735 2.487 3.029 . 0 0 "[ . 1]" 1
377 1 5 PRO HA 1 8 LEU QD . . 3.670 3.199 2.736 3.614 . 0 0 "[ . 1]" 1
378 2 5 PRO HA 2 8 LEU QD . . 3.670 3.236 2.571 3.602 . 0 0 "[ . 1]" 1
379 1 16 ILE MG 1 17 LEU HA . . 4.430 3.633 3.582 3.725 . 0 0 "[ . 1]" 1
380 2 16 ILE MG 2 17 LEU HA . . 4.430 3.640 3.588 3.742 . 0 0 "[ . 1]" 1
381 1 18 LEU QD 1 21 ILE HB . . 3.350 3.221 3.134 3.266 . 0 0 "[ . 1]" 1
382 1 14 THR HA 1 18 LEU QD . . 4.540 4.077 4.008 4.162 . 0 0 "[ . 1]" 1
383 1 20 PHE HA 1 24 VAL MG2 . . 3.990 3.296 3.122 3.559 . 0 0 "[ . 1]" 1
384 2 20 PHE HA 2 24 VAL MG2 . . 3.990 3.299 3.113 3.475 . 0 0 "[ . 1]" 1
385 1 20 PHE QD 1 24 VAL MG2 . . 3.400 2.534 1.822 2.950 . 0 0 "[ . 1]" 1
386 2 20 PHE QD 2 24 VAL MG2 . . 3.400 2.620 1.828 2.857 . 0 0 "[ . 1]" 1
387 1 22 PHE QD 1 25 LEU QD . . 3.830 2.595 2.370 3.102 . 0 0 "[ . 1]" 1
388 2 22 PHE QD 2 25 LEU QD . . 3.830 2.596 2.323 3.136 . 0 0 "[ . 1]" 1
389 1 22 PHE HA 1 25 LEU QD . . 3.330 2.754 2.479 3.197 . 0 0 "[ . 1]" 1
390 2 22 PHE HA 2 25 LEU QD . . 3.330 2.742 2.521 3.227 . 0 0 "[ . 1]" 1
391 1 34 ILE HA 1 34 ILE MG . . 2.600 2.333 2.302 2.390 . 0 0 "[ . 1]" 1
392 2 34 ILE HA 2 34 ILE MG . . 2.600 2.333 2.287 2.389 . 0 0 "[ . 1]" 1
393 1 8 LEU QD 1 11 MET ME . . 3.100 2.788 2.479 3.116 0.016 3 0 "[ . 1]" 1
394 2 8 LEU QD 2 11 MET ME . . 3.100 2.771 2.402 3.105 0.005 3 0 "[ . 1]" 1
395 1 10 PHE QD 1 11 MET ME . . 3.940 3.937 3.882 3.980 0.040 9 0 "[ . 1]" 1
396 2 10 PHE QD 2 11 MET ME . . 3.940 3.942 3.891 3.964 0.024 2 0 "[ . 1]" 1
397 1 21 ILE MG 1 22 PHE QD . . 3.740 2.597 2.395 3.153 . 0 0 "[ . 1]" 1
398 2 21 ILE MG 2 22 PHE QD . . 3.740 2.578 2.215 3.240 . 0 0 "[ . 1]" 1
399 1 21 ILE MG 1 22 PHE QB . . 3.600 3.787 3.755 3.834 0.234 4 0 "[ . 1]" 1
400 2 21 ILE MG 2 22 PHE QB . . 3.600 3.792 3.757 3.852 0.252 9 0 "[ . 1]" 1
401 1 18 LEU HA 1 21 ILE MG . . 3.560 3.070 2.966 3.156 . 0 0 "[ . 1]" 1
402 2 18 LEU HA 2 21 ILE MG . . 3.560 3.066 2.970 3.258 . 0 0 "[ . 1]" 1
403 1 21 ILE MG 1 22 PHE HA . . 3.550 2.893 2.838 2.963 . 0 0 "[ . 1]" 1
404 2 21 ILE MG 2 22 PHE HA . . 3.550 2.894 2.841 2.970 . 0 0 "[ . 1]" 1
405 1 14 THR MG 2 10 PHE QR . . 4.000 4.186 4.111 4.491 0.491 9 0 "[ . 1]" 1
406 1 10 PHE QR 2 14 THR MG . . 4.000 4.138 4.095 4.222 0.222 2 0 "[ . 1]" 1
407 1 14 THR MG 2 18 LEU QD . . 3.600 2.896 2.581 3.250 . 0 0 "[ . 1]" 1
408 1 18 LEU QD 2 14 THR MG . . 3.600 2.912 2.624 3.258 . 0 0 "[ . 1]" 1
409 1 23 ILE MD 2 20 PHE QR . . 3.600 7.999 7.867 8.602 5.002 7 10 [******+-**] 1
410 1 20 PHE QR 2 23 ILE MD . . 3.600 7.985 7.796 8.692 5.092 7 10 [******+*-*] 1
411 1 23 ILE MD 2 20 PHE HA . . 3.600 7.455 7.164 8.383 4.783 7 10 [******+**-] 1
412 1 20 PHE HA 2 23 ILE MD . . 3.600 7.450 7.167 8.405 4.805 7 10 [******+**-] 1
413 1 19 ILE MD 2 20 PHE QR . . 3.300 10.368 10.124 11.247 7.947 7 10 [******+**-] 1
414 1 20 PHE QR 2 19 ILE MD . . 3.300 10.374 10.177 10.971 7.671 7 10 [***-**+***] 1
415 1 18 LEU QD 2 20 PHE QR . . 3.900 8.256 8.032 8.317 4.417 1 10 [+*****-***] 1
416 1 20 PHE QR 2 18 LEU QD . . 3.900 8.260 8.152 8.328 4.428 8 10 [******-+**] 1
417 1 18 LEU QD 2 18 LEU HG . . 3.900 3.471 3.392 3.640 . 0 0 "[ . 1]" 1
418 1 18 LEU HG 2 18 LEU QD . . 3.900 3.476 3.390 3.647 . 0 0 "[ . 1]" 1
419 1 18 LEU QD 2 18 LEU HA . . 4.500 4.732 4.707 4.782 0.282 9 0 "[ . 1]" 1
420 1 18 LEU HA 2 18 LEU QD . . 4.500 4.738 4.712 4.781 0.281 10 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 18
_Distance_constraint_stats_list.Viol_count 180
_Distance_constraint_stats_list.Viol_total 7563.416
_Distance_constraint_stats_list.Viol_max 9.234
_Distance_constraint_stats_list.Viol_rms 3.0722
_Distance_constraint_stats_list.Viol_average_all_restraints 4.2019
_Distance_constraint_stats_list.Viol_average_violations_only 4.2019
_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 10 PHE 55.565 5.961 9 10 [******-*+*]
1 12 ILE 55.700 5.986 6 10 [*****+-***]
1 17 LEU 91.513 9.234 4 10 [***+****-*]
1 18 LEU 6.158 0.729 6 8 "[*** *+*- *]"
1 20 PHE 210.066 8.880 4 10 [***+**-***]
1 21 ILE 210.289 8.909 4 10 [***+**-***]
1 22 PHE 11.438 0.754 5 8 "[*** +**- *]"
1 23 ILE 5.279 0.754 5 3 "[ +* -]"
2 9 PHE 21.716 2.599 7 10 [*-****+***]
2 10 PHE 94.520 5.986 6 10 [*****+**-*]
2 12 ILE 94.385 5.961 9 10 [********+*]
2 16 ILE 21.716 2.599 7 10 [*-****+***]
2 17 LEU 12.255 2.149 7 10 [**-***+***]
2 20 PHE 357.794 9.234 4 10 [**-+******]
2 21 ILE 253.804 8.880 4 10 [***+*****-]
2 22 PHE 5.243 0.761 5 3 "[ +* -]"
2 23 ILE 5.243 0.761 5 3 "[ +* -]"
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 22 PHE QR 1 23 ILE H . . 3.700 4.228 4.071 4.454 0.754 5 3 "[ +* -]" 2
2 2 22 PHE QR 2 23 ILE H . . 3.700 4.224 4.099 4.461 0.761 5 3 "[ +* -]" 2
3 1 18 LEU QD 1 22 PHE QB . . 3.950 4.566 4.402 4.679 0.729 6 8 "[*** *+*- *]" 2
4 1 20 PHE QR 2 21 ILE MD . . 3.000 11.728 11.528 11.880 8.880 4 10 [***+****-*] 2
5 2 20 PHE QR 2 21 ILE MD . . 3.000 5.358 5.023 6.188 3.188 9 10 [***-****+*] 2
6 1 21 ILE MD 2 20 PHE QR . . 3.000 11.746 11.429 11.909 8.909 4 10 [***+**-***] 2
7 2 9 PHE QR 2 16 ILE MD . . 4.000 6.172 5.725 6.599 2.599 7 10 [*-****+***] 2
8 1 20 PHE HA 2 21 ILE MG . . 4.800 9.672 9.466 9.812 5.012 2 10 [*+****-***] 2
9 2 20 PHE HA 2 21 ILE MG . . 4.800 5.970 5.954 6.007 1.207 9 10 [******-*+*] 2
10 1 21 ILE MG 2 20 PHE HA . . 4.800 9.675 9.376 9.952 5.152 9 10 [******-*+*] 2
11 2 17 LEU QD 2 20 PHE QR . . 3.000 4.225 3.783 5.149 2.149 7 10 [**-***+***] 2
12 1 17 LEU QD 2 20 PHE QR . . 3.000 12.151 12.077 12.234 9.234 4 10 [***+****-*] 2
13 1 20 PHE QB 2 21 ILE MD . . 4.000 11.406 11.288 11.489 7.489 4 10 [***+**-***] 2
14 2 20 PHE QB 2 21 ILE MD . . 4.000 4.846 4.806 4.886 0.886 8 10 [*******+*-] 2
15 1 21 ILE MD 2 20 PHE QB . . 4.000 11.408 11.248 11.592 7.592 9 10 [******-*+*] 2
16 1 12 ILE MG 2 10 PHE QR . . 3.000 8.570 7.539 8.986 5.986 6 10 [*****+-***] 2
17 2 10 PHE QR 2 12 ILE MG . . 3.000 6.882 6.571 7.054 4.054 6 10 [*****+**-*] 2
18 1 10 PHE QR 2 12 ILE MG . . 3.000 8.557 7.459 8.961 5.961 9 10 [******-*+*] 2
stop_
save_
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