NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570532 |
2mck   |
19444 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mck
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 645
_Distance_constraint_stats_list.Viol_count 1040
_Distance_constraint_stats_list.Viol_total 1734.634
_Distance_constraint_stats_list.Viol_max 0.728
_Distance_constraint_stats_list.Viol_rms 0.0398
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0834
_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 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 0.336 0.191 10 0 "[ . 1 . 2]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.977 0.478 12 0 "[ . 1 . 2]"
1 19 HIS 3.822 0.130 15 0 "[ . 1 . 2]"
1 20 ALA 0.447 0.029 20 0 "[ . 1 . 2]"
1 21 ASP 0.447 0.029 20 0 "[ . 1 . 2]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 PRO 1.447 0.077 6 0 "[ . 1 . 2]"
1 24 HIS 7.771 0.157 1 0 "[ . 1 . 2]"
1 25 ALA 0.331 0.032 15 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LEU 3.569 0.169 12 0 "[ . 1 . 2]"
1 28 PRO 1.236 0.478 12 0 "[ . 1 . 2]"
1 29 VAL 1.434 0.198 12 0 "[ . 1 . 2]"
1 30 THR 2.516 0.132 1 0 "[ . 1 . 2]"
1 31 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ALA 2.998 0.157 10 0 "[ . 1 . 2]"
1 35 ARG 12.995 0.728 5 20 [****+************-**]
1 36 VAL 2.800 0.187 8 0 "[ . 1 . 2]"
1 37 LEU 6.291 0.191 10 0 "[ . 1 . 2]"
1 38 ILE 3.362 0.142 7 0 "[ . 1 . 2]"
1 39 PHE 2.270 0.083 5 0 "[ . 1 . 2]"
1 40 ASN 1.430 0.083 5 0 "[ . 1 . 2]"
1 41 ASP 0.351 0.067 3 0 "[ . 1 . 2]"
1 42 TRP 10.887 0.215 17 0 "[ . 1 . 2]"
1 43 GLU 2.653 0.176 12 0 "[ . 1 . 2]"
1 44 GLU 2.416 0.124 12 0 "[ . 1 . 2]"
1 45 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 LYS 0.719 0.051 19 0 "[ . 1 . 2]"
1 47 ARG 0.274 0.158 13 0 "[ . 1 . 2]"
1 49 GLU 0.438 0.039 8 0 "[ . 1 . 2]"
1 50 PRO 0.009 0.009 9 0 "[ . 1 . 2]"
1 51 TRP 3.880 0.120 14 0 "[ . 1 . 2]"
1 52 LEU 7.192 0.215 17 0 "[ . 1 . 2]"
1 53 ARG 0.791 0.091 4 0 "[ . 1 . 2]"
1 54 LEU 8.820 0.142 7 0 "[ . 1 . 2]"
1 55 ASP 0.086 0.075 18 0 "[ . 1 . 2]"
1 56 MET 2.776 0.113 6 0 "[ . 1 . 2]"
1 57 SER 0.235 0.073 7 0 "[ . 1 . 2]"
1 58 ASP 0.122 0.032 10 0 "[ . 1 . 2]"
1 59 LYS 0.428 0.172 17 0 "[ . 1 . 2]"
1 60 ALA 0.365 0.075 18 0 "[ . 1 . 2]"
1 61 ILE 12.018 0.512 14 2 "[ . 1 +. -2]"
1 62 PHE 0.811 0.057 4 0 "[ . 1 . 2]"
1 63 ARG 0.366 0.045 10 0 "[ . 1 . 2]"
1 64 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 TYR 3.655 0.186 17 0 "[ . 1 . 2]"
1 66 PRO 0.817 0.083 17 0 "[ . 1 . 2]"
1 67 HIS 1.262 0.072 19 0 "[ . 1 . 2]"
1 68 LEU 32.215 0.728 5 20 [****+******-********]
1 69 ARG 10.210 0.598 15 9 "[ * .** *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 39 PHE HA 1 42 TRP HE3 . . 4.000 3.170 2.980 3.358 . 0 0 "[ . 1 . 2]" 1
2 1 68 LEU H 1 68 LEU MD2 . . 4.140 2.127 2.084 2.193 . 0 0 "[ . 1 . 2]" 1
3 1 65 TYR HA 1 67 HIS H . . 4.460 3.526 3.432 3.687 . 0 0 "[ . 1 . 2]" 1
4 1 65 TYR HA 1 66 PRO HD2 . . 3.830 2.161 2.144 2.190 . 0 0 "[ . 1 . 2]" 1
5 1 65 TYR HA 1 66 PRO HD3 . . 3.830 2.844 2.694 2.934 . 0 0 "[ . 1 . 2]" 1
6 1 67 HIS H 1 67 HIS HB2 . . 4.020 3.562 3.549 3.579 . 0 0 "[ . 1 . 2]" 1
7 1 67 HIS H 1 67 HIS HB3 . . 4.020 2.406 2.362 2.484 . 0 0 "[ . 1 . 2]" 1
8 1 68 LEU H 1 68 LEU MD1 . . 4.140 3.398 3.314 3.489 . 0 0 "[ . 1 . 2]" 1
9 1 67 HIS H 1 68 LEU H . . 3.630 2.801 2.744 2.834 . 0 0 "[ . 1 . 2]" 1
10 1 53 ARG HA 1 54 LEU H . . 3.540 2.222 2.124 2.322 . 0 0 "[ . 1 . 2]" 1
11 1 53 ARG QB 1 54 LEU H . . 4.630 3.117 2.476 3.806 . 0 0 "[ . 1 . 2]" 1
12 1 16 ALA HA 1 17 ALA H . . 3.120 2.197 2.171 2.221 . 0 0 "[ . 1 . 2]" 1
13 1 17 ALA H 1 17 ALA MB . . 3.170 2.301 2.284 2.344 . 0 0 "[ . 1 . 2]" 1
14 1 42 TRP HE1 1 53 ARG HA . . 4.000 3.364 3.147 3.532 . 0 0 "[ . 1 . 2]" 1
15 1 42 TRP HE1 1 52 LEU HB3 . . 4.700 2.505 2.235 2.630 . 0 0 "[ . 1 . 2]" 1
16 1 42 TRP HE1 1 52 LEU HG . . 4.400 3.887 3.697 4.060 . 0 0 "[ . 1 . 2]" 1
17 1 42 TRP HE1 1 54 LEU HB2 . . 4.940 2.895 2.853 2.944 . 0 0 "[ . 1 . 2]" 1
18 1 42 TRP HE1 1 54 LEU HG . . 4.770 4.862 4.807 4.905 0.135 4 0 "[ . 1 . 2]" 1
19 1 26 GLY H 1 27 LEU H . . 3.990 2.769 2.664 2.794 . 0 0 "[ . 1 . 2]" 1
20 1 25 ALA HA 1 26 GLY H . . 3.380 2.136 2.125 2.148 . 0 0 "[ . 1 . 2]" 1
21 1 25 ALA MB 1 26 GLY H . . 3.880 3.215 3.197 3.233 . 0 0 "[ . 1 . 2]" 1
22 1 25 ALA H 1 25 ALA MB . . 2.960 2.204 2.196 2.209 . 0 0 "[ . 1 . 2]" 1
23 1 40 ASN H 1 40 ASN HB2 . . 3.740 2.444 2.355 2.485 . 0 0 "[ . 1 . 2]" 1
24 1 40 ASN H 1 40 ASN HB3 . . 3.740 2.838 2.466 3.590 . 0 0 "[ . 1 . 2]" 1
25 1 39 PHE HB3 1 40 ASN H . . 4.100 2.400 2.347 2.469 . 0 0 "[ . 1 . 2]" 1
26 1 39 PHE HB2 1 40 ASN H . . 4.100 3.787 3.742 3.862 . 0 0 "[ . 1 . 2]" 1
27 1 39 PHE H 1 39 PHE HB3 . . 3.640 2.601 2.560 2.639 . 0 0 "[ . 1 . 2]" 1
28 1 39 PHE H 1 39 PHE HB2 . . 3.640 2.387 2.328 2.429 . 0 0 "[ . 1 . 2]" 1
29 1 38 ILE HB 1 39 PHE H . . 3.880 2.634 2.565 2.785 . 0 0 "[ . 1 . 2]" 1
30 1 38 ILE MG 1 39 PHE H . . 4.040 3.185 3.073 3.329 . 0 0 "[ . 1 . 2]" 1
31 1 37 LEU HA 1 40 ASN H . . 4.170 3.739 3.604 3.886 . 0 0 "[ . 1 . 2]" 1
32 1 52 LEU HA 1 53 ARG H . . 3.400 2.201 2.164 2.273 . 0 0 "[ . 1 . 2]" 1
33 1 53 ARG H 1 53 ARG QB . . 3.780 2.350 2.220 2.597 . 0 0 "[ . 1 . 2]" 1
34 1 39 PHE H 1 40 ASN H . . 3.680 3.021 2.969 3.100 . 0 0 "[ . 1 . 2]" 1
35 1 62 PHE H 1 62 PHE HB2 . . 4.030 2.479 2.423 2.516 . 0 0 "[ . 1 . 2]" 1
36 1 62 PHE H 1 62 PHE HB3 . . 4.030 3.606 3.594 3.619 . 0 0 "[ . 1 . 2]" 1
37 1 59 LYS HA 1 62 PHE H . . 3.990 3.515 3.301 3.690 . 0 0 "[ . 1 . 2]" 1
38 1 39 PHE QD 1 40 ASN H . . 3.360 3.416 3.380 3.443 0.083 5 0 "[ . 1 . 2]" 1
39 1 65 TYR H 1 65 TYR QD . . 3.370 3.296 3.210 3.373 0.003 15 0 "[ . 1 . 2]" 1
40 1 62 PHE HA 1 65 TYR H . . 4.210 3.639 3.494 3.791 . 0 0 "[ . 1 . 2]" 1
41 1 64 ARG HB2 1 65 TYR H . . 4.690 3.411 2.627 3.953 . 0 0 "[ . 1 . 2]" 1
42 1 64 ARG HB3 1 65 TYR H . . 4.690 3.175 2.639 3.925 . 0 0 "[ . 1 . 2]" 1
43 1 30 THR H 1 33 ASP HB2 . . 4.260 2.187 2.109 2.269 . 0 0 "[ . 1 . 2]" 1
44 1 30 THR H 1 33 ASP HB3 . . 4.260 3.555 3.508 3.614 . 0 0 "[ . 1 . 2]" 1
45 1 29 VAL HB 1 30 THR H . . 3.320 2.604 2.518 2.659 . 0 0 "[ . 1 . 2]" 1
46 1 30 THR H 1 30 THR MG . . 3.910 2.413 2.366 2.462 . 0 0 "[ . 1 . 2]" 1
47 1 29 VAL MG1 1 30 THR H . . 4.760 3.502 3.424 3.586 . 0 0 "[ . 1 . 2]" 1
48 1 29 VAL MG2 1 30 THR H . . 4.760 3.891 3.860 3.928 . 0 0 "[ . 1 . 2]" 1
49 1 29 VAL H 1 30 THR H . . 4.230 2.748 2.681 2.803 . 0 0 "[ . 1 . 2]" 1
50 1 30 THR H 1 33 ASP H . . 4.560 3.255 3.176 3.358 . 0 0 "[ . 1 . 2]" 1
51 1 30 THR H 1 30 THR HB . . 3.560 3.686 3.682 3.692 0.132 1 0 "[ . 1 . 2]" 1
52 1 56 MET H 1 57 SER H . . 4.120 2.566 2.211 2.978 . 0 0 "[ . 1 . 2]" 1
53 1 38 ILE H 1 39 PHE H . . 3.520 2.867 2.841 2.915 . 0 0 "[ . 1 . 2]" 1
54 1 35 ARG HA 1 38 ILE H . . 4.220 3.652 3.447 3.781 . 0 0 "[ . 1 . 2]" 1
55 1 38 ILE H 1 38 ILE HG12 . . 4.280 3.693 3.561 3.765 . 0 0 "[ . 1 . 2]" 1
56 1 38 ILE H 1 38 ILE HB . . 3.320 2.451 2.364 2.515 . 0 0 "[ . 1 . 2]" 1
57 1 38 ILE H 1 38 ILE HG13 . . 4.280 2.320 2.275 2.399 . 0 0 "[ . 1 . 2]" 1
58 1 38 ILE H 1 38 ILE MG . . 3.940 3.810 3.779 3.845 . 0 0 "[ . 1 . 2]" 1
59 1 38 ILE H 1 38 ILE MD . . 4.080 3.442 3.320 3.738 . 0 0 "[ . 1 . 2]" 1
60 1 57 SER QB 1 58 ASP H . . 3.730 2.870 2.400 3.553 . 0 0 "[ . 1 . 2]" 1
61 1 39 PHE H 1 39 PHE QD . . 4.380 4.133 4.091 4.153 . 0 0 "[ . 1 . 2]" 1
62 1 36 VAL HA 1 39 PHE H . . 4.310 3.347 3.172 3.546 . 0 0 "[ . 1 . 2]" 1
63 1 19 HIS H 1 19 HIS HB2 . . 4.150 2.389 2.344 2.430 . 0 0 "[ . 1 . 2]" 1
64 1 19 HIS H 1 19 HIS HB3 . . 4.150 3.623 3.601 3.642 . 0 0 "[ . 1 . 2]" 1
65 1 18 LEU HA 1 19 HIS H . . 3.390 2.303 2.274 2.326 . 0 0 "[ . 1 . 2]" 1
66 1 19 HIS H 1 19 HIS HD2 . . 3.720 3.074 3.002 3.125 . 0 0 "[ . 1 . 2]" 1
67 1 19 HIS H 1 27 LEU H . . 4.440 3.608 3.548 3.648 . 0 0 "[ . 1 . 2]" 1
68 1 42 TRP H 1 43 GLU H . . 3.540 2.915 2.842 2.987 . 0 0 "[ . 1 . 2]" 1
69 1 42 TRP HE3 1 43 GLU H . . 3.600 2.634 2.448 2.780 . 0 0 "[ . 1 . 2]" 1
70 1 40 ASN HA 1 43 GLU H . . 3.730 3.328 2.928 3.579 . 0 0 "[ . 1 . 2]" 1
71 1 42 TRP HB3 1 43 GLU H . . 4.130 2.735 2.549 2.868 . 0 0 "[ . 1 . 2]" 1
72 1 42 TRP HB2 1 43 GLU H . . 4.130 4.090 3.966 4.166 0.036 4 0 "[ . 1 . 2]" 1
73 1 43 GLU H 1 43 GLU HG2 . . 4.290 3.890 3.426 4.372 0.082 14 0 "[ . 1 . 2]" 1
74 1 43 GLU H 1 43 GLU HG3 . . 4.290 3.434 2.420 4.359 0.069 13 0 "[ . 1 . 2]" 1
75 1 43 GLU H 1 43 GLU HB2 . . 3.700 2.300 2.104 2.565 . 0 0 "[ . 1 . 2]" 1
76 1 43 GLU H 1 43 GLU HB3 . . 3.700 3.205 2.484 3.662 . 0 0 "[ . 1 . 2]" 1
77 1 24 HIS H 1 25 ALA H . . 3.880 2.668 2.655 2.686 . 0 0 "[ . 1 . 2]" 1
78 1 62 PHE H 1 62 PHE QD . . 3.750 3.214 3.139 3.305 . 0 0 "[ . 1 . 2]" 1
79 1 61 ILE H 1 62 PHE H . . 3.540 2.900 2.846 2.955 . 0 0 "[ . 1 . 2]" 1
80 1 21 ASP QB 1 22 GLY H . . 4.350 2.937 2.312 3.274 . 0 0 "[ . 1 . 2]" 1
81 1 61 ILE HB 1 62 PHE H . . 3.650 2.647 2.485 2.794 . 0 0 "[ . 1 . 2]" 1
82 1 61 ILE MG 1 62 PHE H . . 3.670 3.360 3.268 3.460 . 0 0 "[ . 1 . 2]" 1
83 1 16 ALA H 1 16 ALA MB . . 3.280 2.409 2.295 2.603 . 0 0 "[ . 1 . 2]" 1
84 1 15 LEU HB3 1 16 ALA H . . 4.370 3.061 2.645 4.273 . 0 0 "[ . 1 . 2]" 1
85 1 15 LEU HB2 1 16 ALA H . . 4.370 4.081 3.856 4.292 . 0 0 "[ . 1 . 2]" 1
86 1 45 ARG H 1 46 LYS H . . 3.320 2.754 2.696 2.805 . 0 0 "[ . 1 . 2]" 1
87 1 43 GLU HA 1 46 LYS H . . 4.330 3.483 3.211 3.738 . 0 0 "[ . 1 . 2]" 1
88 1 46 LYS H 1 46 LYS HB2 . . 3.820 2.529 2.394 2.598 . 0 0 "[ . 1 . 2]" 1
89 1 46 LYS H 1 46 LYS HB3 . . 3.820 2.526 2.355 2.712 . 0 0 "[ . 1 . 2]" 1
90 1 46 LYS H 1 46 LYS QG . . 4.290 4.013 3.958 4.052 . 0 0 "[ . 1 . 2]" 1
91 1 66 PRO HD2 1 67 HIS H . . 4.710 2.957 2.902 3.003 . 0 0 "[ . 1 . 2]" 1
92 1 66 PRO HD3 1 67 HIS H . . 4.710 4.067 4.034 4.090 . 0 0 "[ . 1 . 2]" 1
93 1 19 HIS HD2 1 27 LEU H . . 4.280 3.995 3.966 4.022 . 0 0 "[ . 1 . 2]" 1
94 1 27 LEU H 1 27 LEU MD1 . . 4.160 3.860 3.838 3.908 . 0 0 "[ . 1 . 2]" 1
95 1 27 LEU H 1 27 LEU HB3 . . 3.970 3.663 3.651 3.677 . 0 0 "[ . 1 . 2]" 1
96 1 25 ALA HA 1 27 LEU H . . 4.430 3.632 3.597 3.647 . 0 0 "[ . 1 . 2]" 1
97 1 27 LEU H 1 27 LEU HB2 . . 3.970 2.577 2.552 2.617 . 0 0 "[ . 1 . 2]" 1
98 1 27 LEU H 1 27 LEU HG . . 3.900 2.514 2.480 2.612 . 0 0 "[ . 1 . 2]" 1
99 1 57 SER H 1 57 SER QB . . 3.640 2.410 2.201 2.597 . 0 0 "[ . 1 . 2]" 1
100 1 57 SER H 1 60 ALA MB . . 3.790 2.432 2.043 2.793 . 0 0 "[ . 1 . 2]" 1
101 1 14 ALA MB 1 15 LEU H . . 3.940 2.278 1.996 3.667 . 0 0 "[ . 1 . 2]" 1
102 1 15 LEU H 1 15 LEU HB2 . . 4.120 2.442 2.298 2.825 . 0 0 "[ . 1 . 2]" 1
103 1 14 ALA HA 1 15 LEU H . . 3.370 2.596 2.306 3.018 . 0 0 "[ . 1 . 2]" 1
104 1 40 ASN H 1 41 ASP H . . 3.580 2.855 2.739 2.934 . 0 0 "[ . 1 . 2]" 1
105 1 51 TRP H 1 51 TRP QB . . 3.690 2.644 2.588 2.712 . 0 0 "[ . 1 . 2]" 1
106 1 68 LEU H 1 69 ARG H . . 3.510 2.685 2.639 2.732 . 0 0 "[ . 1 . 2]" 1
107 1 64 ARG H 1 64 ARG HB2 . . 3.930 2.463 2.284 2.603 . 0 0 "[ . 1 . 2]" 1
108 1 64 ARG H 1 64 ARG HB3 . . 3.930 3.048 2.432 3.648 . 0 0 "[ . 1 . 2]" 1
109 1 52 LEU H 1 52 LEU HB3 . . 3.550 2.975 2.862 3.181 . 0 0 "[ . 1 . 2]" 1
110 1 52 LEU H 1 52 LEU HB2 . . 3.550 2.057 2.028 2.101 . 0 0 "[ . 1 . 2]" 1
111 1 46 LYS QG 1 52 LEU H . . 3.960 3.224 2.635 3.656 . 0 0 "[ . 1 . 2]" 1
112 1 59 LYS H 1 60 ALA H . . 3.830 2.766 2.684 2.853 . 0 0 "[ . 1 . 2]" 1
113 1 59 LYS HB3 1 60 ALA H . . 4.120 3.360 2.676 3.780 . 0 0 "[ . 1 . 2]" 1
114 1 59 LYS HB2 1 60 ALA H . . 4.120 2.955 2.577 4.023 . 0 0 "[ . 1 . 2]" 1
115 1 33 ASP HA 1 36 VAL H . . 4.070 3.448 3.357 3.508 . 0 0 "[ . 1 . 2]" 1
116 1 36 VAL H 1 36 VAL MG1 . . 3.830 3.772 3.753 3.804 . 0 0 "[ . 1 . 2]" 1
117 1 36 VAL H 1 36 VAL MG2 . . 3.830 2.458 2.420 2.492 . 0 0 "[ . 1 . 2]" 1
118 1 36 VAL H 1 36 VAL HB . . 3.480 2.366 2.325 2.434 . 0 0 "[ . 1 . 2]" 1
119 1 32 SER QB 1 33 ASP H . . 3.930 2.703 2.559 3.467 . 0 0 "[ . 1 . 2]" 1
120 1 43 GLU H 1 44 GLU H . . 3.640 2.933 2.839 2.975 . 0 0 "[ . 1 . 2]" 1
121 1 41 ASP HA 1 44 GLU H . . 4.130 3.609 3.474 3.755 . 0 0 "[ . 1 . 2]" 1
122 1 44 GLU H 1 44 GLU HG2 . . 4.330 4.357 4.188 4.454 0.124 12 0 "[ . 1 . 2]" 1
123 1 44 GLU H 1 44 GLU HG3 . . 4.330 4.393 4.322 4.428 0.098 11 0 "[ . 1 . 2]" 1
124 1 44 GLU H 1 44 GLU HB2 . . 3.630 2.343 2.185 2.473 . 0 0 "[ . 1 . 2]" 1
125 1 44 GLU H 1 44 GLU HB3 . . 3.630 2.534 2.407 2.733 . 0 0 "[ . 1 . 2]" 1
126 1 43 GLU HB2 1 44 GLU H . . 4.440 3.210 2.537 3.950 . 0 0 "[ . 1 . 2]" 1
127 1 43 GLU HB3 1 44 GLU H . . 4.440 3.049 2.570 3.585 . 0 0 "[ . 1 . 2]" 1
128 1 66 PRO HA 1 68 LEU H . . 4.470 3.750 3.648 3.847 . 0 0 "[ . 1 . 2]" 1
129 1 63 ARG H 1 64 ARG H . . 3.470 2.703 2.642 2.785 . 0 0 "[ . 1 . 2]" 1
130 1 62 PHE H 1 63 ARG H . . 3.540 2.831 2.787 2.877 . 0 0 "[ . 1 . 2]" 1
131 1 60 ALA HA 1 63 ARG H . . 4.150 3.392 3.233 3.562 . 0 0 "[ . 1 . 2]" 1
132 1 62 PHE HB2 1 63 ARG H . . 4.540 2.912 2.694 3.068 . 0 0 "[ . 1 . 2]" 1
133 1 62 PHE HB3 1 63 ARG H . . 4.540 3.826 3.653 3.944 . 0 0 "[ . 1 . 2]" 1
134 1 63 ARG H 1 63 ARG HB2 . . 3.600 2.358 2.323 2.379 . 0 0 "[ . 1 . 2]" 1
135 1 63 ARG H 1 63 ARG HB3 . . 3.600 3.603 3.589 3.611 0.011 7 0 "[ . 1 . 2]" 1
136 1 63 ARG H 1 63 ARG HG2 . . 4.360 2.910 2.540 3.875 . 0 0 "[ . 1 . 2]" 1
137 1 63 ARG H 1 63 ARG HG3 . . 4.360 3.450 2.550 3.802 . 0 0 "[ . 1 . 2]" 1
138 1 37 LEU H 1 38 ILE H . . 3.860 2.879 2.823 2.927 . 0 0 "[ . 1 . 2]" 1
139 1 36 VAL H 1 37 LEU H . . 2.490 2.610 2.587 2.631 0.141 4 0 "[ . 1 . 2]" 1
140 1 34 ALA HA 1 37 LEU H . . 4.240 3.517 3.456 3.616 . 0 0 "[ . 1 . 2]" 1
141 1 36 VAL HB 1 37 LEU H . . 3.810 2.868 2.677 3.021 . 0 0 "[ . 1 . 2]" 1
142 1 37 LEU H 1 37 LEU HB2 . . 4.130 2.247 2.053 2.444 . 0 0 "[ . 1 . 2]" 1
143 1 37 LEU H 1 37 LEU HG . . 3.500 3.158 2.666 3.610 0.110 20 0 "[ . 1 . 2]" 1
144 1 37 LEU H 1 37 LEU HB3 . . 4.130 3.435 3.191 3.642 . 0 0 "[ . 1 . 2]" 1
145 1 16 ALA MB 1 37 LEU H . . 4.220 2.964 2.657 3.229 . 0 0 "[ . 1 . 2]" 1
146 1 36 VAL MG1 1 37 LEU H . . 4.290 3.447 3.226 3.594 . 0 0 "[ . 1 . 2]" 1
147 1 37 LEU H 1 37 LEU MD2 . . 4.050 3.881 3.568 4.184 0.134 20 0 "[ . 1 . 2]" 1
148 1 36 VAL MG2 1 37 LEU H . . 4.290 4.117 4.031 4.181 . 0 0 "[ . 1 . 2]" 1
149 1 37 LEU H 1 37 LEU MD1 . . 4.050 3.976 3.857 4.055 0.005 17 0 "[ . 1 . 2]" 1
150 1 29 VAL H 1 29 VAL HB . . 3.780 2.671 2.646 2.694 . 0 0 "[ . 1 . 2]" 1
151 1 17 ALA MB 1 29 VAL H . . 4.550 3.673 3.585 3.779 . 0 0 "[ . 1 . 2]" 1
152 1 29 VAL H 1 29 VAL MG1 . . 4.240 3.855 3.850 3.870 . 0 0 "[ . 1 . 2]" 1
153 1 29 VAL H 1 29 VAL MG2 . . 4.240 2.245 2.223 2.305 . 0 0 "[ . 1 . 2]" 1
154 1 34 ALA H 1 34 ALA MB . . 3.210 2.181 2.169 2.191 . 0 0 "[ . 1 . 2]" 1
155 1 34 ALA H 1 68 LEU HG . . 4.420 4.315 4.187 4.430 0.010 15 0 "[ . 1 . 2]" 1
156 1 33 ASP H 1 34 ALA H . . 3.600 2.816 2.780 2.869 . 0 0 "[ . 1 . 2]" 1
157 1 31 ARG HA 1 34 ALA H . . 4.350 3.457 3.324 3.599 . 0 0 "[ . 1 . 2]" 1
158 1 33 ASP HB2 1 34 ALA H . . 4.340 2.572 2.493 2.654 . 0 0 "[ . 1 . 2]" 1
159 1 33 ASP HB3 1 34 ALA H . . 4.340 3.561 3.449 3.623 . 0 0 "[ . 1 . 2]" 1
160 1 28 PRO HB3 1 34 ALA H . . 4.680 3.755 3.583 3.869 . 0 0 "[ . 1 . 2]" 1
161 1 59 LYS H 1 59 LYS HB2 . . 3.700 2.357 2.135 2.540 . 0 0 "[ . 1 . 2]" 1
162 1 59 LYS H 1 59 LYS HB3 . . 3.700 3.448 2.444 3.632 . 0 0 "[ . 1 . 2]" 1
163 1 59 LYS H 1 59 LYS QD . . 4.250 3.129 2.191 4.298 0.048 6 0 "[ . 1 . 2]" 1
164 1 20 ALA MB 1 21 ASP H . . 3.750 2.985 2.943 3.034 . 0 0 "[ . 1 . 2]" 1
165 1 21 ASP H 1 25 ALA MB . . 4.370 3.603 3.518 3.658 . 0 0 "[ . 1 . 2]" 1
166 1 54 LEU MD2 1 55 ASP H . . 4.130 2.422 2.229 2.884 . 0 0 "[ . 1 . 2]" 1
167 1 41 ASP H 1 41 ASP HB3 . . 3.380 2.504 2.411 2.609 . 0 0 "[ . 1 . 2]" 1
168 1 41 ASP H 1 41 ASP HB2 . . 3.380 2.541 2.443 2.674 . 0 0 "[ . 1 . 2]" 1
169 1 40 ASN HB2 1 41 ASP H . . 4.010 3.609 2.584 4.077 0.067 3 0 "[ . 1 . 2]" 1
170 1 45 ARG H 1 45 ARG QG . . 3.440 2.338 2.125 2.512 . 0 0 "[ . 1 . 2]" 1
171 1 35 ARG H 1 35 ARG HB2 . . 4.050 2.364 2.252 2.615 . 0 0 "[ . 1 . 2]" 1
172 1 18 LEU H 1 18 LEU MD2 . . 4.430 3.705 3.596 4.476 0.046 12 0 "[ . 1 . 2]" 1
173 1 18 LEU H 1 18 LEU MD1 . . 4.430 4.031 2.783 4.119 . 0 0 "[ . 1 . 2]" 1
174 1 18 LEU H 1 18 LEU HB3 . . 3.860 3.818 3.777 3.826 . 0 0 "[ . 1 . 2]" 1
175 1 18 LEU H 1 18 LEU HG . . 4.020 2.942 2.831 4.020 . 0 0 "[ . 1 . 2]" 1
176 1 18 LEU H 1 18 LEU HB2 . . 3.860 2.732 2.681 2.750 . 0 0 "[ . 1 . 2]" 1
177 1 15 LEU H 1 15 LEU HB3 . . 4.120 3.428 2.375 3.666 . 0 0 "[ . 1 . 2]" 1
178 1 61 ILE H 1 61 ILE MD . . 4.070 3.339 2.913 3.618 . 0 0 "[ . 1 . 2]" 1
179 1 60 ALA MB 1 61 ILE H . . 3.480 2.657 2.558 2.738 . 0 0 "[ . 1 . 2]" 1
180 1 34 ALA MB 1 35 ARG H . . 3.610 2.519 2.483 2.567 . 0 0 "[ . 1 . 2]" 1
181 1 61 ILE H 1 61 ILE QG . . 3.690 2.226 2.085 2.301 . 0 0 "[ . 1 . 2]" 1
182 1 38 ILE HA 1 41 ASP H . . 4.140 3.962 3.731 4.130 . 0 0 "[ . 1 . 2]" 1
183 1 42 TRP H 1 42 TRP HB2 . . 3.610 2.711 2.677 2.763 . 0 0 "[ . 1 . 2]" 1
184 1 42 TRP H 1 42 TRP HB3 . . 3.610 2.326 2.285 2.365 . 0 0 "[ . 1 . 2]" 1
185 1 41 ASP HB2 1 42 TRP H . . 3.960 3.903 3.850 3.950 . 0 0 "[ . 1 . 2]" 1
186 1 41 ASP HB3 1 42 TRP H . . 3.960 2.547 2.501 2.638 . 0 0 "[ . 1 . 2]" 1
187 1 40 ASN HB3 1 41 ASP H . . 4.010 2.981 2.579 3.630 . 0 0 "[ . 1 . 2]" 1
188 1 61 ILE H 1 61 ILE HB . . 3.450 2.538 2.428 2.749 . 0 0 "[ . 1 . 2]" 1
189 1 35 ARG H 1 35 ARG HB3 . . 4.050 2.594 2.324 2.733 . 0 0 "[ . 1 . 2]" 1
190 1 32 SER HA 1 35 ARG H . . 3.930 3.339 3.128 3.423 . 0 0 "[ . 1 . 2]" 1
191 1 44 GLU H 1 45 ARG H . . 3.460 2.784 2.706 2.875 . 0 0 "[ . 1 . 2]" 1
192 1 35 ARG H 1 36 VAL H . . 3.610 2.831 2.789 2.886 . 0 0 "[ . 1 . 2]" 1
193 1 46 LYS H 1 47 ARG H . . 3.830 2.675 2.580 2.770 . 0 0 "[ . 1 . 2]" 1
194 1 47 ARG H 1 47 ARG QG . . 3.620 2.617 2.313 3.778 0.158 13 0 "[ . 1 . 2]" 1
195 1 47 ARG H 1 47 ARG HB2 . . 3.820 2.374 2.166 2.487 . 0 0 "[ . 1 . 2]" 1
196 1 47 ARG H 1 47 ARG HB3 . . 3.820 3.544 2.808 3.663 . 0 0 "[ . 1 . 2]" 1
197 1 28 PRO HB2 1 34 ALA H . . 4.680 2.723 2.674 2.784 . 0 0 "[ . 1 . 2]" 1
198 1 46 LYS QG 1 47 ARG H . . 4.600 3.990 3.694 4.307 . 0 0 "[ . 1 . 2]" 1
199 1 69 ARG H 1 69 ARG HB2 . . 3.640 2.500 2.155 2.948 . 0 0 "[ . 1 . 2]" 1
200 1 69 ARG H 1 69 ARG HB3 . . 3.640 3.309 2.303 3.682 0.042 15 0 "[ . 1 . 2]" 1
201 1 69 ARG H 1 69 ARG HG2 . . 4.450 3.981 2.981 4.493 0.043 17 0 "[ . 1 . 2]" 1
202 1 69 ARG H 1 69 ARG HG3 . . 4.450 3.879 2.804 4.480 0.030 1 0 "[ . 1 . 2]" 1
203 1 67 HIS HA 1 69 ARG H . . 4.230 3.572 3.376 3.930 . 0 0 "[ . 1 . 2]" 1
204 1 66 PRO HA 1 69 ARG H . . 4.130 4.156 4.131 4.179 0.049 14 0 "[ . 1 . 2]" 1
205 1 34 ALA H 1 35 ARG H . . 3.640 2.849 2.823 2.910 . 0 0 "[ . 1 . 2]" 1
206 1 60 ALA H 1 61 ILE H . . 3.500 2.721 2.601 2.845 . 0 0 "[ . 1 . 2]" 1
207 1 50 PRO HA 1 52 LEU H . . 4.240 3.680 3.550 3.832 . 0 0 "[ . 1 . 2]" 1
208 1 57 SER H 1 60 ALA H . . 4.990 3.717 3.276 4.083 . 0 0 "[ . 1 . 2]" 1
209 1 21 ASP H 1 25 ALA HA . . 4.620 3.472 3.427 3.545 . 0 0 "[ . 1 . 2]" 1
210 1 18 LEU HA 1 29 VAL H . . 4.180 3.030 2.963 3.110 . 0 0 "[ . 1 . 2]" 1
211 1 42 TRP HE1 1 54 LEU HB3 . . 4.560 4.089 3.896 4.259 . 0 0 "[ . 1 . 2]" 1
212 1 42 TRP HE1 1 52 LEU HB2 . . 4.700 4.192 3.923 4.329 . 0 0 "[ . 1 . 2]" 1
213 1 42 TRP HE1 1 54 LEU HA . . 4.960 4.292 4.083 4.495 . 0 0 "[ . 1 . 2]" 1
214 1 20 ALA HA 1 26 GLY H . . 4.920 3.664 3.586 3.714 . 0 0 "[ . 1 . 2]" 1
215 1 19 HIS H 1 25 ALA HA . . 4.790 4.732 4.712 4.779 . 0 0 "[ . 1 . 2]" 1
216 1 58 ASP H 1 59 LYS H . . 4.780 2.808 2.678 3.001 . 0 0 "[ . 1 . 2]" 1
217 1 56 MET H 1 57 SER QB . . 4.430 4.276 3.922 4.503 0.073 7 0 "[ . 1 . 2]" 1
218 1 19 HIS H 1 26 GLY H . . 4.920 3.855 3.836 3.972 . 0 0 "[ . 1 . 2]" 1
219 1 17 ALA H 1 33 ASP HA . . 4.580 3.619 3.515 3.751 . 0 0 "[ . 1 . 2]" 1
220 1 19 HIS HA 1 21 ASP H . . 4.670 4.042 3.937 4.088 . 0 0 "[ . 1 . 2]" 1
221 1 67 HIS HD2 1 68 LEU MD1 . . 4.350 3.274 3.160 3.362 . 0 0 "[ . 1 . 2]" 1
222 1 19 HIS HD2 1 24 HIS HB2 . . 3.830 3.246 3.170 3.315 . 0 0 "[ . 1 . 2]" 1
223 1 19 HIS HD2 1 24 HIS HB3 . . 3.830 2.380 2.356 2.410 . 0 0 "[ . 1 . 2]" 1
224 1 19 HIS HD2 1 24 HIS HD2 . . 4.640 3.708 3.638 3.789 . 0 0 "[ . 1 . 2]" 1
225 1 24 HIS HD2 1 67 HIS HD2 . . 4.130 3.141 3.015 3.328 . 0 0 "[ . 1 . 2]" 1
226 1 24 HIS HD2 1 27 LEU MD1 . . 3.750 3.894 3.880 3.907 0.157 1 0 "[ . 1 . 2]" 1
227 1 27 LEU MD1 1 67 HIS HD2 . . 4.490 3.387 3.295 3.548 . 0 0 "[ . 1 . 2]" 1
228 1 19 HIS HD2 1 29 VAL HA . . 3.510 3.370 3.272 3.472 . 0 0 "[ . 1 . 2]" 1
229 1 19 HIS HD2 1 29 VAL MG1 . . 4.350 4.402 4.394 4.409 0.059 6 0 "[ . 1 . 2]" 1
230 1 19 HIS HD2 1 29 VAL MG2 . . 4.350 3.506 3.456 3.560 . 0 0 "[ . 1 . 2]" 1
231 1 39 PHE HA 1 39 PHE QD . . 3.870 2.464 2.326 2.699 . 0 0 "[ . 1 . 2]" 1
232 1 39 PHE QD 1 40 ASN HA . . 4.380 3.630 3.357 3.821 . 0 0 "[ . 1 . 2]" 1
233 1 42 TRP HA 1 42 TRP HD1 . . 3.500 3.097 2.994 3.197 . 0 0 "[ . 1 . 2]" 1
234 1 42 TRP HB3 1 42 TRP HE3 . . 4.160 2.589 2.551 2.624 . 0 0 "[ . 1 . 2]" 1
235 1 39 PHE QD 1 42 TRP HE3 . . 4.390 3.432 3.138 3.710 . 0 0 "[ . 1 . 2]" 1
236 1 39 PHE QE 1 42 TRP HE3 . . 3.800 3.682 3.491 3.831 0.031 7 0 "[ . 1 . 2]" 1
237 1 42 TRP HE3 1 43 GLU HA . . 4.030 3.322 3.043 3.544 . 0 0 "[ . 1 . 2]" 1
238 1 42 TRP HE3 1 43 GLU HG2 . . 4.530 3.626 2.750 4.622 0.092 7 0 "[ . 1 . 2]" 1
239 1 42 TRP HE3 1 43 GLU HG3 . . 4.530 3.200 2.362 4.534 0.004 10 0 "[ . 1 . 2]" 1
240 1 42 TRP HD1 1 52 LEU MD2 . . 3.680 3.869 3.824 3.895 0.215 17 0 "[ . 1 . 2]" 1
241 1 42 TRP HD1 1 52 LEU MD1 . . 3.680 2.229 2.086 2.834 . 0 0 "[ . 1 . 2]" 1
242 1 42 TRP HD1 1 53 ARG HA . . 4.820 4.860 4.829 4.911 0.091 4 0 "[ . 1 . 2]" 1
243 1 42 TRP HD1 1 54 LEU HA . . 3.780 3.798 3.666 3.862 0.082 13 0 "[ . 1 . 2]" 1
244 1 42 TRP HD1 1 54 LEU HB2 . . 4.790 3.537 3.312 3.784 . 0 0 "[ . 1 . 2]" 1
245 1 39 PHE QD 1 54 LEU MD2 . . 3.700 2.914 2.795 3.030 . 0 0 "[ . 1 . 2]" 1
246 1 39 PHE QE 1 54 LEU MD2 . . 4.540 4.530 4.419 4.581 0.041 8 0 "[ . 1 . 2]" 1
247 1 42 TRP HD1 1 54 LEU MD2 . . 3.990 3.760 3.476 3.876 . 0 0 "[ . 1 . 2]" 1
248 1 42 TRP HE3 1 54 LEU MD2 . . 3.920 3.826 3.663 3.927 0.007 1 0 "[ . 1 . 2]" 1
249 1 39 PHE QD 1 54 LEU HG . . 3.440 3.054 2.948 3.193 . 0 0 "[ . 1 . 2]" 1
250 1 39 PHE QE 1 54 LEU HG . . 3.730 3.772 3.747 3.800 0.070 5 0 "[ . 1 . 2]" 1
251 1 42 TRP HE3 1 54 LEU HG . . 3.970 3.903 3.698 3.999 0.029 14 0 "[ . 1 . 2]" 1
252 1 39 PHE QD 1 56 MET ME . . 3.850 2.122 2.041 2.184 . 0 0 "[ . 1 . 2]" 1
253 1 39 PHE QE 1 56 MET ME . . 4.810 3.456 3.150 3.955 . 0 0 "[ . 1 . 2]" 1
254 1 61 ILE MG 1 62 PHE QD . . 3.760 3.734 3.525 3.796 0.036 4 0 "[ . 1 . 2]" 1
255 1 61 ILE MG 1 62 PHE QE . . 4.360 4.263 4.046 4.370 0.010 6 0 "[ . 1 . 2]" 1
256 1 19 HIS HD2 1 67 HIS HD2 . . 4.060 3.846 3.725 4.036 . 0 0 "[ . 1 . 2]" 1
257 1 62 PHE QD 1 68 LEU HB2 . . 4.940 2.409 2.265 2.498 . 0 0 "[ . 1 . 2]" 1
258 1 62 PHE QE 1 68 LEU HB2 . . 4.860 2.882 2.582 3.208 . 0 0 "[ . 1 . 2]" 1
259 1 62 PHE QD 1 68 LEU HB3 . . 4.940 3.567 3.321 3.800 . 0 0 "[ . 1 . 2]" 1
260 1 62 PHE QE 1 68 LEU HB3 . . 4.860 2.613 2.411 2.928 . 0 0 "[ . 1 . 2]" 1
261 1 67 HIS HD2 1 68 LEU MD2 . . 4.350 3.988 3.814 4.116 . 0 0 "[ . 1 . 2]" 1
262 1 67 HIS HE1 1 68 LEU MD2 . . 4.400 2.529 2.489 2.561 . 0 0 "[ . 1 . 2]" 1
263 1 67 HIS HE1 1 68 LEU MD1 . . 4.400 3.562 3.388 3.826 . 0 0 "[ . 1 . 2]" 1
264 1 65 TYR HA 1 65 TYR QD . . 4.420 2.739 2.640 2.817 . 0 0 "[ . 1 . 2]" 1
265 1 34 ALA MB 1 65 TYR QD . . 4.360 3.049 2.705 3.472 . 0 0 "[ . 1 . 2]" 1
266 1 61 ILE MG 1 65 TYR QD . . 4.510 3.234 2.932 3.565 . 0 0 "[ . 1 . 2]" 1
267 1 34 ALA MB 1 65 TYR QE . . 4.710 3.861 3.428 4.324 . 0 0 "[ . 1 . 2]" 1
268 1 38 ILE MD 1 65 TYR QE . . 4.940 2.958 2.657 3.376 . 0 0 "[ . 1 . 2]" 1
269 1 65 TYR QB 1 67 HIS HE1 . . 3.550 2.419 2.342 2.500 . 0 0 "[ . 1 . 2]" 1
270 1 27 LEU HA 1 67 HIS HE1 . . 4.480 4.357 4.281 4.428 . 0 0 "[ . 1 . 2]" 1
271 1 65 TYR HA 1 67 HIS HE1 . . 4.400 4.321 4.230 4.409 0.009 20 0 "[ . 1 . 2]" 1
272 1 34 ALA MB 1 67 HIS HE1 . . 4.410 4.060 3.900 4.182 . 0 0 "[ . 1 . 2]" 1
273 1 27 LEU MD1 1 67 HIS HE1 . . 3.940 3.350 3.211 3.474 . 0 0 "[ . 1 . 2]" 1
274 1 51 TRP HD1 1 52 LEU HA . . 3.270 2.788 2.628 2.976 . 0 0 "[ . 1 . 2]" 1
275 1 19 HIS HE1 1 29 VAL MG1 . . 3.670 2.562 2.521 2.594 . 0 0 "[ . 1 . 2]" 1
276 1 19 HIS HE1 1 29 VAL MG2 . . 3.670 3.647 3.536 3.713 0.043 15 0 "[ . 1 . 2]" 1
277 1 19 HIS HE1 1 29 VAL HA . . 3.960 3.958 3.912 3.981 0.021 15 0 "[ . 1 . 2]" 1
278 1 19 HIS HE1 1 24 HIS HD2 . . 4.340 4.002 3.909 4.143 . 0 0 "[ . 1 . 2]" 1
279 1 58 ASP HB2 1 62 PHE QE . . 4.470 3.481 2.611 4.474 0.004 3 0 "[ . 1 . 2]" 1
280 1 58 ASP HB3 1 62 PHE QE . . 4.470 3.669 2.587 4.502 0.032 10 0 "[ . 1 . 2]" 1
281 1 59 LYS HA 1 62 PHE QD . . 3.750 2.838 2.351 3.373 . 0 0 "[ . 1 . 2]" 1
282 1 62 PHE HA 1 62 PHE QD . . 3.240 2.208 2.139 2.240 . 0 0 "[ . 1 . 2]" 1
283 1 42 TRP HB2 1 42 TRP HE3 . . 4.160 4.145 4.113 4.169 0.009 7 0 "[ . 1 . 2]" 1
284 1 42 TRP HE3 1 54 LEU HB2 . . 5.470 4.680 4.556 4.841 . 0 0 "[ . 1 . 2]" 1
285 1 42 TRP HZ2 1 54 LEU HB2 . . 4.990 3.594 3.410 3.791 . 0 0 "[ . 1 . 2]" 1
286 1 65 TYR QB 1 68 LEU HG . . 3.700 3.856 3.820 3.886 0.186 17 0 "[ . 1 . 2]" 1
287 1 68 LEU HA 1 68 LEU MD2 . . 4.220 3.173 3.128 3.227 . 0 0 "[ . 1 . 2]" 1
288 1 29 VAL HA 1 29 VAL MG2 . . 3.330 2.426 2.407 2.457 . 0 0 "[ . 1 . 2]" 1
289 1 29 VAL MG2 1 30 THR MG . . 4.460 4.132 4.076 4.217 . 0 0 "[ . 1 . 2]" 1
290 1 30 THR HA 1 30 THR MG . . 2.810 2.500 2.490 2.514 . 0 0 "[ . 1 . 2]" 1
291 1 30 THR HA 1 30 THR HB . . 2.720 2.350 2.331 2.368 . 0 0 "[ . 1 . 2]" 1
292 1 33 ASP HA 1 36 VAL HB . . 4.080 2.656 2.496 2.889 . 0 0 "[ . 1 . 2]" 1
293 1 34 ALA HA 1 37 LEU HB2 . . 4.230 2.656 2.590 2.790 . 0 0 "[ . 1 . 2]" 1
294 1 34 ALA HA 1 37 LEU HB3 . . 4.230 3.884 3.419 4.267 0.037 12 0 "[ . 1 . 2]" 1
295 1 35 ARG HA 1 38 ILE HB . . 3.780 2.832 2.699 3.006 . 0 0 "[ . 1 . 2]" 1
296 1 36 VAL HA 1 39 PHE HB3 . . 4.300 2.531 2.390 2.735 . 0 0 "[ . 1 . 2]" 1
297 1 36 VAL HA 1 39 PHE HB2 . . 4.300 3.332 2.986 3.657 . 0 0 "[ . 1 . 2]" 1
298 1 37 LEU HA 1 40 ASN HB3 . . 4.700 3.639 2.972 4.723 0.023 9 0 "[ . 1 . 2]" 1
299 1 37 LEU HA 1 40 ASN HB2 . . 4.700 3.980 2.870 4.709 0.009 3 0 "[ . 1 . 2]" 1
300 1 38 ILE HA 1 41 ASP HB2 . . 4.330 4.185 3.896 4.353 0.023 5 0 "[ . 1 . 2]" 1
301 1 38 ILE HA 1 41 ASP HB3 . . 4.330 2.977 2.688 3.211 . 0 0 "[ . 1 . 2]" 1
302 1 39 PHE HA 1 42 TRP HB2 . . 4.570 4.020 3.906 4.155 . 0 0 "[ . 1 . 2]" 1
303 1 39 PHE HA 1 42 TRP HB3 . . 4.570 2.669 2.575 2.786 . 0 0 "[ . 1 . 2]" 1
304 1 40 ASN HA 1 43 GLU HB2 . . 4.280 2.852 2.263 3.449 . 0 0 "[ . 1 . 2]" 1
305 1 40 ASN HA 1 43 GLU HB3 . . 4.280 3.525 2.579 4.272 . 0 0 "[ . 1 . 2]" 1
306 1 41 ASP HA 1 44 GLU HB3 . . 4.200 3.047 2.922 3.275 . 0 0 "[ . 1 . 2]" 1
307 1 41 ASP HA 1 44 GLU HB2 . . 4.200 3.814 3.412 4.047 . 0 0 "[ . 1 . 2]" 1
308 1 58 ASP HA 1 61 ILE HB . . 3.610 2.595 2.413 2.973 . 0 0 "[ . 1 . 2]" 1
309 1 59 LYS HA 1 62 PHE HB2 . . 4.770 2.912 2.684 3.100 . 0 0 "[ . 1 . 2]" 1
310 1 59 LYS HA 1 62 PHE HB3 . . 4.770 4.606 4.385 4.787 0.017 2 0 "[ . 1 . 2]" 1
311 1 60 ALA HA 1 63 ARG HB2 . . 4.100 2.496 2.365 2.601 . 0 0 "[ . 1 . 2]" 1
312 1 60 ALA HA 1 63 ARG HB3 . . 4.100 4.104 4.006 4.145 0.045 10 0 "[ . 1 . 2]" 1
313 1 61 ILE HA 1 64 ARG HB2 . . 5.040 3.792 2.836 4.673 . 0 0 "[ . 1 . 2]" 1
314 1 34 ALA MB 1 61 ILE HA . . 4.530 3.866 3.721 4.028 . 0 0 "[ . 1 . 2]" 1
315 1 61 ILE HA 1 64 ARG HB3 . . 5.040 3.911 2.968 5.004 . 0 0 "[ . 1 . 2]" 1
316 1 38 ILE MG 1 54 LEU MD2 . . 3.470 2.058 2.005 2.109 . 0 0 "[ . 1 . 2]" 1
317 1 61 ILE MG 1 68 LEU HG . . 3.290 2.548 2.450 2.678 . 0 0 "[ . 1 . 2]" 1
318 1 34 ALA MB 1 68 LEU HG . . 3.220 2.649 2.451 2.795 . 0 0 "[ . 1 . 2]" 1
319 1 31 ARG HA 1 68 LEU HG . . 3.530 2.407 2.221 2.552 . 0 0 "[ . 1 . 2]" 1
320 1 54 LEU MD2 1 56 MET HG2 . . 4.550 2.756 2.260 3.430 . 0 0 "[ . 1 . 2]" 1
321 1 54 LEU HA 1 54 LEU MD2 . . 3.300 2.269 2.162 2.333 . 0 0 "[ . 1 . 2]" 1
322 1 39 PHE HA 1 54 LEU MD2 . . 3.520 2.698 2.515 2.904 . 0 0 "[ . 1 . 2]" 1
323 1 61 ILE MG 1 65 TYR QB . . 4.230 2.954 2.747 3.132 . 0 0 "[ . 1 . 2]" 1
324 1 34 ALA MB 1 65 TYR QB . . 4.660 3.200 3.011 3.362 . 0 0 "[ . 1 . 2]" 1
325 1 43 GLU HA 1 46 LYS HD3 . . 4.210 3.920 3.522 4.261 0.051 19 0 "[ . 1 . 2]" 1
326 1 54 LEU HG 1 56 MET ME . . 3.160 3.237 3.186 3.273 0.113 6 0 "[ . 1 . 2]" 1
327 1 54 LEU MD2 1 56 MET ME . . 3.640 2.739 2.096 3.208 . 0 0 "[ . 1 . 2]" 1
328 1 34 ALA MB 1 61 ILE MG . . 3.280 1.884 1.851 1.925 . 0 0 "[ . 1 . 2]" 1
329 1 34 ALA MB 1 38 ILE MD . . 4.030 3.418 3.124 3.921 . 0 0 "[ . 1 . 2]" 1
330 1 24 HIS HB3 1 27 LEU MD1 . . 4.390 2.238 2.210 2.258 . 0 0 "[ . 1 . 2]" 1
331 1 24 HIS HB2 1 27 LEU MD1 . . 4.390 3.648 3.637 3.662 . 0 0 "[ . 1 . 2]" 1
332 1 24 HIS HA 1 27 LEU MD1 . . 3.440 2.332 2.292 2.373 . 0 0 "[ . 1 . 2]" 1
333 1 29 VAL MG1 1 30 THR MG . . 4.460 2.683 2.597 2.794 . 0 0 "[ . 1 . 2]" 1
334 1 29 VAL HA 1 29 VAL MG1 . . 3.330 2.295 2.272 2.314 . 0 0 "[ . 1 . 2]" 1
335 1 43 GLU HA 1 46 LYS HD2 . . 4.210 3.949 3.264 4.249 0.039 15 0 "[ . 1 . 2]" 1
336 1 37 LEU HA 1 37 LEU MD1 . . 4.360 3.788 3.762 3.819 . 0 0 "[ . 1 . 2]" 1
337 1 31 ARG QG 1 61 ILE MG . . 4.140 2.606 2.159 3.160 . 0 0 "[ . 1 . 2]" 1
338 1 16 ALA MB 1 36 VAL HB . . 3.660 2.345 2.283 2.413 . 0 0 "[ . 1 . 2]" 1
339 1 16 ALA MB 1 37 LEU HG . . 3.630 2.456 2.269 2.837 . 0 0 "[ . 1 . 2]" 1
340 1 16 ALA MB 1 33 ASP HA . . 3.770 2.546 2.401 2.683 . 0 0 "[ . 1 . 2]" 1
341 1 33 ASP HA 1 36 VAL MG1 . . 4.660 3.989 3.828 4.275 . 0 0 "[ . 1 . 2]" 1
342 1 36 VAL HA 1 36 VAL MG1 . . 3.420 2.508 2.450 2.549 . 0 0 "[ . 1 . 2]" 1
343 1 21 ASP HA 1 25 ALA MB . . 2.830 2.440 2.400 2.519 . 0 0 "[ . 1 . 2]" 1
344 1 16 ALA HA 1 36 VAL MG1 . . 4.300 3.379 3.038 3.841 . 0 0 "[ . 1 . 2]" 1
345 1 56 MET HA 1 60 ALA MB . . 4.060 2.448 2.136 2.915 . 0 0 "[ . 1 . 2]" 1
346 1 33 ASP HA 1 36 VAL MG2 . . 4.660 3.578 3.237 3.788 . 0 0 "[ . 1 . 2]" 1
347 1 64 ARG HA 1 64 ARG HG2 . . 4.180 2.816 2.456 3.226 . 0 0 "[ . 1 . 2]" 1
348 1 64 ARG HA 1 64 ARG HG3 . . 4.180 2.809 2.420 3.826 . 0 0 "[ . 1 . 2]" 1
349 1 44 GLU HA 1 44 GLU HG2 . . 3.960 2.903 2.262 3.798 . 0 0 "[ . 1 . 2]" 1
350 1 44 GLU HA 1 44 GLU HG3 . . 3.960 2.967 2.279 3.641 . 0 0 "[ . 1 . 2]" 1
351 1 47 ARG HA 1 47 ARG QG . . 3.890 2.374 2.186 2.900 . 0 0 "[ . 1 . 2]" 1
352 1 29 VAL HB 1 30 THR MG . . 3.870 2.758 2.689 2.869 . 0 0 "[ . 1 . 2]" 1
353 1 17 ALA MB 1 29 VAL HB . . 3.770 3.085 2.944 3.263 . 0 0 "[ . 1 . 2]" 1
354 1 52 LEU HA 1 52 LEU HG . . 4.270 3.709 3.667 3.726 . 0 0 "[ . 1 . 2]" 1
355 1 52 LEU HA 1 52 LEU MD1 . . 3.600 2.091 2.072 2.118 . 0 0 "[ . 1 . 2]" 1
356 1 52 LEU HA 1 52 LEU MD2 . . 3.600 2.700 2.528 3.076 . 0 0 "[ . 1 . 2]" 1
357 1 42 TRP HA 1 52 LEU MD2 . . 4.480 3.977 3.680 4.169 . 0 0 "[ . 1 . 2]" 1
358 1 42 TRP HA 1 52 LEU MD1 . . 4.480 3.893 3.693 4.286 . 0 0 "[ . 1 . 2]" 1
359 1 39 PHE HB2 1 56 MET ME . . 4.310 2.272 2.085 2.674 . 0 0 "[ . 1 . 2]" 1
360 1 19 HIS HB2 1 25 ALA HA . . 3.910 3.158 3.122 3.187 . 0 0 "[ . 1 . 2]" 1
361 1 19 HIS HB3 1 25 ALA HA . . 3.910 3.374 3.248 3.524 . 0 0 "[ . 1 . 2]" 1
362 1 47 ARG HA 1 47 ARG QD . . 4.660 3.850 2.151 4.177 . 0 0 "[ . 1 . 2]" 1
363 1 59 LYS HA 1 59 LYS QD . . 3.880 3.068 2.189 4.052 0.172 17 0 "[ . 1 . 2]" 1
364 1 51 TRP QB 1 51 TRP HE3 . . 3.590 2.494 2.468 2.520 . 0 0 "[ . 1 . 2]" 1
365 1 49 GLU HA 1 51 TRP HZ2 . . 4.610 4.630 4.593 4.649 0.039 8 0 "[ . 1 . 2]" 1
366 1 49 GLU HG2 1 51 TRP HZ2 . . 4.630 3.245 2.444 3.511 . 0 0 "[ . 1 . 2]" 1
367 1 46 LYS HA 1 50 PRO HA . . 3.910 3.311 3.012 3.531 . 0 0 "[ . 1 . 2]" 1
368 1 61 ILE HA 1 61 ILE MG . . 3.410 2.376 2.252 2.449 . 0 0 "[ . 1 . 2]" 1
369 1 38 ILE MD 1 61 ILE HA . . 3.620 3.094 2.800 3.529 . 0 0 "[ . 1 . 2]" 1
370 1 69 ARG HA 1 69 ARG HG3 . . 4.190 3.061 2.378 3.750 . 0 0 "[ . 1 . 2]" 1
371 1 19 HIS HB2 1 25 ALA MB . . 4.630 4.644 4.627 4.658 0.028 19 0 "[ . 1 . 2]" 1
372 1 19 HIS HB3 1 25 ALA MB . . 4.630 4.545 4.449 4.662 0.032 15 0 "[ . 1 . 2]" 1
373 1 38 ILE MD 1 56 MET HA . . 4.020 3.088 2.726 3.509 . 0 0 "[ . 1 . 2]" 1
374 1 38 ILE MG 1 56 MET HA . . 3.820 3.692 3.362 3.919 0.099 7 0 "[ . 1 . 2]" 1
375 1 20 ALA MB 1 21 ASP HA . . 4.280 4.302 4.293 4.309 0.029 20 0 "[ . 1 . 2]" 1
376 1 24 HIS HA 1 27 LEU MD2 . . 4.860 4.107 4.070 4.156 . 0 0 "[ . 1 . 2]" 1
377 1 38 ILE MG 1 56 MET HG3 . . 4.310 4.323 4.152 4.369 0.059 15 0 "[ . 1 . 2]" 1
378 1 38 ILE MG 1 56 MET HG2 . . 4.310 3.527 3.042 3.792 . 0 0 "[ . 1 . 2]" 1
379 1 38 ILE MD 1 61 ILE QG . . 4.160 2.595 2.202 3.913 . 0 0 "[ . 1 . 2]" 1
380 1 21 ASP QB 1 25 ALA MB . . 4.220 4.122 3.959 4.201 . 0 0 "[ . 1 . 2]" 1
381 1 38 ILE HA 1 38 ILE MG . . 3.390 2.486 2.419 2.577 . 0 0 "[ . 1 . 2]" 1
382 1 38 ILE HA 1 38 ILE MD . . 4.160 3.869 3.802 3.900 . 0 0 "[ . 1 . 2]" 1
383 1 31 ARG HA 1 34 ALA MB . . 3.590 2.555 2.447 2.631 . 0 0 "[ . 1 . 2]" 1
384 1 35 ARG HA 1 38 ILE MD . . 3.970 2.764 2.571 3.326 . 0 0 "[ . 1 . 2]" 1
385 1 39 PHE HB3 1 56 MET ME . . 4.310 3.683 3.544 3.993 . 0 0 "[ . 1 . 2]" 1
386 1 39 PHE HA 1 56 MET ME . . 4.810 3.525 3.090 3.845 . 0 0 "[ . 1 . 2]" 1
387 1 28 PRO HB3 1 33 ASP HB3 . . 4.890 2.704 2.636 2.784 . 0 0 "[ . 1 . 2]" 1
388 1 18 LEU HA 1 28 PRO HA . . 3.140 2.415 2.387 2.485 . 0 0 "[ . 1 . 2]" 1
389 1 28 PRO HA 1 33 ASP HB2 . . 4.600 3.744 3.691 3.882 . 0 0 "[ . 1 . 2]" 1
390 1 28 PRO HA 1 33 ASP HB3 . . 4.600 3.125 3.053 3.243 . 0 0 "[ . 1 . 2]" 1
391 1 28 PRO HB2 1 33 ASP HB3 . . 4.890 2.771 2.677 2.873 . 0 0 "[ . 1 . 2]" 1
392 1 28 PRO HB2 1 33 ASP HB2 . . 4.890 2.309 2.248 2.396 . 0 0 "[ . 1 . 2]" 1
393 1 62 PHE QE 1 69 ARG HA . . 3.930 3.642 2.741 3.987 0.057 4 0 "[ . 1 . 2]" 1
394 1 36 VAL HA 1 39 PHE QD . . 4.220 4.092 3.885 4.238 0.018 7 0 "[ . 1 . 2]" 1
395 1 42 TRP HD1 1 52 LEU HG . . 3.210 2.278 2.133 2.336 . 0 0 "[ . 1 . 2]" 1
396 1 42 TRP HD1 1 52 LEU HB3 . . 4.220 2.825 2.636 2.905 . 0 0 "[ . 1 . 2]" 1
397 1 42 TRP HD1 1 52 LEU HB2 . . 4.220 4.200 4.060 4.267 0.047 20 0 "[ . 1 . 2]" 1
398 1 46 LYS HA 1 52 LEU HB2 . . 4.610 2.511 2.324 2.740 . 0 0 "[ . 1 . 2]" 1
399 1 37 LEU HA 1 37 LEU HG . . 4.000 2.833 2.465 3.189 . 0 0 "[ . 1 . 2]" 1
400 1 37 LEU HA 1 37 LEU MD2 . . 4.360 2.080 2.044 2.117 . 0 0 "[ . 1 . 2]" 1
401 1 19 HIS HD2 1 24 HIS HA . . 4.650 4.760 4.753 4.780 0.130 15 0 "[ . 1 . 2]" 1
402 1 19 HIS HA 1 19 HIS HD2 . . 4.560 4.476 4.466 4.513 . 0 0 "[ . 1 . 2]" 1
403 1 67 HIS HD2 1 68 LEU HA . . 4.540 4.059 3.938 4.204 . 0 0 "[ . 1 . 2]" 1
404 1 38 ILE MD 1 65 TYR QD . . 4.970 3.064 2.818 3.391 . 0 0 "[ . 1 . 2]" 1
405 1 54 LEU MD2 1 56 MET HG3 . . 4.550 4.044 3.646 4.578 0.028 16 0 "[ . 1 . 2]" 1
406 1 55 ASP HB2 1 60 ALA MB . . 4.480 3.935 3.212 4.487 0.007 7 0 "[ . 1 . 2]" 1
407 1 15 LEU HA 1 15 LEU MD2 . . 4.000 3.345 2.168 3.913 . 0 0 "[ . 1 . 2]" 1
408 1 15 LEU HA 1 15 LEU MD1 . . 4.000 2.814 2.155 3.885 . 0 0 "[ . 1 . 2]" 1
409 1 68 LEU HA 1 68 LEU MD1 . . 4.220 2.109 2.086 2.124 . 0 0 "[ . 1 . 2]" 1
410 1 31 ARG HA 1 61 ILE MG . . 3.950 2.476 2.201 2.658 . 0 0 "[ . 1 . 2]" 1
411 1 35 ARG HA 1 38 ILE MG . . 4.390 4.174 3.969 4.375 . 0 0 "[ . 1 . 2]" 1
412 1 34 ALA HA 1 61 ILE MG . . 4.050 4.190 4.170 4.207 0.157 10 0 "[ . 1 . 2]" 1
413 1 69 ARG HA 1 69 ARG HG2 . . 4.190 2.647 2.191 3.327 . 0 0 "[ . 1 . 2]" 1
414 1 46 LYS HA 1 52 LEU HB3 . . 4.610 3.368 3.118 3.641 . 0 0 "[ . 1 . 2]" 1
415 1 36 VAL HA 1 36 VAL MG2 . . 3.420 2.326 2.294 2.361 . 0 0 "[ . 1 . 2]" 1
416 1 58 ASP HA 1 61 ILE QG . . 4.710 3.344 2.227 4.053 . 0 0 "[ . 1 . 2]" 1
417 1 28 PRO HB3 1 33 ASP HB2 . . 4.890 3.321 3.196 3.393 . 0 0 "[ . 1 . 2]" 1
418 1 43 GLU HA 1 46 LYS QG . . 4.630 4.503 4.263 4.670 0.040 8 0 "[ . 1 . 2]" 1
419 1 20 ALA MB 1 21 ASP QB . . 4.320 3.198 3.063 3.560 . 0 0 "[ . 1 . 2]" 1
420 1 62 PHE QE 1 68 LEU HG . . 4.830 4.464 4.213 4.718 . 0 0 "[ . 1 . 2]" 1
421 1 42 TRP HE3 1 43 GLU HB2 . . 4.750 3.393 2.433 4.401 . 0 0 "[ . 1 . 2]" 1
422 1 42 TRP HE3 1 43 GLU HB3 . . 4.750 4.497 3.987 4.809 0.059 8 0 "[ . 1 . 2]" 1
423 1 16 ALA HA 1 36 VAL HB . . 4.570 3.554 3.254 3.847 . 0 0 "[ . 1 . 2]" 1
424 1 21 ASP HA 1 25 ALA HA . . 4.520 4.046 3.980 4.174 . 0 0 "[ . 1 . 2]" 1
425 1 27 LEU HA 1 28 PRO HD2 . . 3.930 2.306 2.269 2.335 . 0 0 "[ . 1 . 2]" 1
426 1 27 LEU HA 1 28 PRO HD3 . . 3.930 2.576 2.542 2.662 . 0 0 "[ . 1 . 2]" 1
427 1 54 LEU MD1 1 56 MET HG3 . . 4.660 3.317 3.162 3.453 . 0 0 "[ . 1 . 2]" 1
428 1 16 ALA MB 1 37 LEU HA . . 4.730 3.461 3.072 3.819 . 0 0 "[ . 1 . 2]" 1
429 1 39 PHE HA 1 54 LEU HG . . 4.550 3.997 3.707 4.217 . 0 0 "[ . 1 . 2]" 1
430 1 54 LEU MD1 1 56 MET HG2 . . 4.660 2.094 1.960 2.397 . 0 0 "[ . 1 . 2]" 1
431 1 34 ALA MB 1 61 ILE MD . . 4.380 2.975 2.327 3.402 . 0 0 "[ . 1 . 2]" 1
432 1 35 ARG HA 1 61 ILE MD . . 4.760 2.714 2.207 3.212 . 0 0 "[ . 1 . 2]" 1
433 1 38 ILE MG 1 39 PHE HA . . 4.210 3.267 3.164 3.420 . 0 0 "[ . 1 . 2]" 1
434 1 24 HIS HE1 1 67 HIS HA . . 4.330 4.392 4.380 4.402 0.072 19 0 "[ . 1 . 2]" 1
435 1 24 HIS HE1 1 67 HIS HB3 . . 4.330 3.407 3.164 3.615 . 0 0 "[ . 1 . 2]" 1
436 1 24 HIS HE1 1 67 HIS HB2 . . 4.330 3.079 2.980 3.147 . 0 0 "[ . 1 . 2]" 1
437 1 51 TRP QB 1 51 TRP HD1 . . 3.330 2.779 2.742 2.818 . 0 0 "[ . 1 . 2]" 1
438 1 51 TRP HD1 1 52 LEU MD1 . . 3.900 3.958 3.902 3.978 0.078 4 0 "[ . 1 . 2]" 1
439 1 51 TRP HD1 1 52 LEU MD2 . . 3.900 3.677 3.370 3.943 0.043 20 0 "[ . 1 . 2]" 1
440 1 51 TRP HA 1 51 TRP HD1 . . 4.190 4.267 4.256 4.280 0.090 1 0 "[ . 1 . 2]" 1
441 1 18 LEU HA 1 19 HIS HD2 . . 4.690 4.679 4.629 4.704 0.014 19 0 "[ . 1 . 2]" 1
442 1 16 ALA HA 1 36 VAL MG2 . . 4.300 4.123 3.772 4.325 0.025 3 0 "[ . 1 . 2]" 1
443 1 49 GLU HG3 1 51 TRP HZ2 . . 4.630 4.486 3.111 4.641 0.011 1 0 "[ . 1 . 2]" 1
444 1 49 GLU HA 1 51 TRP HH2 . . 4.730 4.315 4.074 4.532 . 0 0 "[ . 1 . 2]" 1
445 1 62 PHE QD 1 68 LEU HG . . 4.730 4.594 4.378 4.735 0.005 19 0 "[ . 1 . 2]" 1
446 1 38 ILE MG 1 54 LEU HG . . 4.230 4.346 4.308 4.372 0.142 7 0 "[ . 1 . 2]" 1
447 1 54 LEU MD1 1 56 MET ME . . 3.990 2.006 1.956 2.038 . 0 0 "[ . 1 . 2]" 1
448 1 38 ILE MG 1 56 MET ME . . 4.030 3.886 3.300 4.069 0.039 14 0 "[ . 1 . 2]" 1
449 1 42 TRP HZ2 1 54 LEU HG . . 4.460 4.526 4.490 4.570 0.110 18 0 "[ . 1 . 2]" 1
450 1 58 ASP HA 1 62 PHE QE . . 5.110 4.661 4.208 5.118 0.008 15 0 "[ . 1 . 2]" 1
451 1 55 ASP HB3 1 60 ALA MB . . 4.480 3.314 2.667 4.555 0.075 18 0 "[ . 1 . 2]" 1
452 1 14 ALA MB 1 36 VAL QG . . 3.640 2.400 1.984 3.369 . 0 0 "[ . 1 . 2]" 1
453 1 15 LEU H 1 15 LEU QB . . 3.500 2.341 2.218 2.446 . 0 0 "[ . 1 . 2]" 1
454 1 15 LEU HA 1 15 LEU QD . . 3.090 2.427 2.079 2.734 . 0 0 "[ . 1 . 2]" 1
455 1 15 LEU HA 1 36 VAL QG . . 4.170 3.202 2.701 3.850 . 0 0 "[ . 1 . 2]" 1
456 1 15 LEU QB 1 16 ALA H . . 3.830 2.946 2.606 3.808 . 0 0 "[ . 1 . 2]" 1
457 1 16 ALA H 1 36 VAL QG . . 3.970 3.182 2.772 3.871 . 0 0 "[ . 1 . 2]" 1
458 1 16 ALA HA 1 33 ASP QB . . 4.590 3.590 3.312 3.792 . 0 0 "[ . 1 . 2]" 1
459 1 16 ALA MB 1 33 ASP QB . . 3.790 2.390 2.323 2.457 . 0 0 "[ . 1 . 2]" 1
460 1 16 ALA MB 1 36 VAL QG . . 3.310 2.241 2.165 2.386 . 0 0 "[ . 1 . 2]" 1
461 1 16 ALA MB 1 37 LEU QD . . 3.150 2.688 2.196 3.341 0.191 10 0 "[ . 1 . 2]" 1
462 1 17 ALA H 1 33 ASP QB . . 4.310 3.054 2.952 3.167 . 0 0 "[ . 1 . 2]" 1
463 1 17 ALA MB 1 29 VAL QG . . 3.470 2.704 2.595 2.824 . 0 0 "[ . 1 . 2]" 1
464 1 18 LEU H 1 18 LEU QB . . 3.330 2.675 2.628 2.691 . 0 0 "[ . 1 . 2]" 1
465 1 18 LEU H 1 29 VAL QG . . 4.810 3.395 3.331 3.469 . 0 0 "[ . 1 . 2]" 1
466 1 18 LEU HA 1 18 LEU QD . . 3.280 2.392 2.336 3.080 . 0 0 "[ . 1 . 2]" 1
467 1 18 LEU HA 1 29 VAL QG . . 3.850 2.538 2.437 2.583 . 0 0 "[ . 1 . 2]" 1
468 1 18 LEU QB 1 18 LEU QD . . 2.700 1.962 1.917 1.970 . 0 0 "[ . 1 . 2]" 1
469 1 18 LEU QB 1 19 HIS QB . . 4.390 4.164 4.122 4.200 . 0 0 "[ . 1 . 2]" 1
470 1 18 LEU QD 1 19 HIS H . . 4.140 3.696 3.615 3.962 . 0 0 "[ . 1 . 2]" 1
471 1 18 LEU QD 1 26 GLY QA . . 4.280 2.593 2.400 2.742 . 0 0 "[ . 1 . 2]" 1
472 1 18 LEU QD 1 27 LEU H . . 5.050 4.126 3.952 4.258 . 0 0 "[ . 1 . 2]" 1
473 1 18 LEU QD 1 27 LEU QB . . 4.570 4.374 4.265 4.739 0.169 12 0 "[ . 1 . 2]" 1
474 1 18 LEU QD 1 28 PRO HA . . 3.350 2.131 2.047 3.381 0.031 12 0 "[ . 1 . 2]" 1
475 1 18 LEU QD 1 28 PRO QB . . 4.810 2.903 2.801 3.930 . 0 0 "[ . 1 . 2]" 1
476 1 18 LEU QD 1 28 PRO QG . . 4.360 4.017 3.943 4.838 0.478 12 0 "[ . 1 . 2]" 1
477 1 18 LEU QD 1 28 PRO QD . . 4.260 2.994 2.931 3.683 . 0 0 "[ . 1 . 2]" 1
478 1 18 LEU QD 1 29 VAL H . . 4.240 3.658 3.537 4.438 0.198 12 0 "[ . 1 . 2]" 1
479 1 18 LEU QD 1 37 LEU QD . . 3.000 1.969 1.891 2.042 . 0 0 "[ . 1 . 2]" 1
480 1 19 HIS H 1 19 HIS QB . . 3.600 2.358 2.316 2.396 . 0 0 "[ . 1 . 2]" 1
481 1 19 HIS H 1 29 VAL QG . . 3.920 2.877 2.840 2.904 . 0 0 "[ . 1 . 2]" 1
482 1 19 HIS HA 1 29 VAL QG . . 3.720 3.002 2.915 3.114 . 0 0 "[ . 1 . 2]" 1
483 1 19 HIS QB 1 19 HIS HD2 . . 3.470 2.536 2.518 2.556 . 0 0 "[ . 1 . 2]" 1
484 1 19 HIS QB 1 21 ASP H . . 5.010 3.081 3.032 3.136 . 0 0 "[ . 1 . 2]" 1
485 1 19 HIS QB 1 26 GLY H . . 4.640 3.316 3.245 3.391 . 0 0 "[ . 1 . 2]" 1
486 1 19 HIS QB 1 27 LEU H . . 4.410 3.114 2.989 3.173 . 0 0 "[ . 1 . 2]" 1
487 1 19 HIS HD2 1 27 LEU QB . . 3.850 2.412 2.383 2.443 . 0 0 "[ . 1 . 2]" 1
488 1 19 HIS HD2 1 29 VAL QG . . 3.550 3.376 3.336 3.416 . 0 0 "[ . 1 . 2]" 1
489 1 19 HIS HE1 1 29 VAL QG . . 2.950 2.514 2.480 2.544 . 0 0 "[ . 1 . 2]" 1
490 1 23 PRO QB 1 24 HIS HD2 . . 4.760 4.832 4.825 4.837 0.077 6 0 "[ . 1 . 2]" 1
491 1 23 PRO QB 1 24 HIS HE1 . . 4.320 3.474 3.388 3.587 . 0 0 "[ . 1 . 2]" 1
492 1 23 PRO QG 1 24 HIS H . . 4.480 2.505 2.486 2.525 . 0 0 "[ . 1 . 2]" 1
493 1 23 PRO QG 1 24 HIS HD2 . . 4.420 3.961 3.902 4.025 . 0 0 "[ . 1 . 2]" 1
494 1 23 PRO QD 1 24 HIS H . . 4.300 2.888 2.872 2.902 . 0 0 "[ . 1 . 2]" 1
495 1 24 HIS QB 1 27 LEU QB . . 4.450 2.333 2.315 2.360 . 0 0 "[ . 1 . 2]" 1
496 1 24 HIS QB 1 27 LEU MD1 . . 3.680 2.219 2.192 2.238 . 0 0 "[ . 1 . 2]" 1
497 1 24 HIS QB 1 67 HIS HD2 . . 4.490 3.814 3.693 3.996 . 0 0 "[ . 1 . 2]" 1
498 1 24 HIS HD2 1 67 HIS QB . . 4.900 3.756 3.685 3.852 . 0 0 "[ . 1 . 2]" 1
499 1 25 ALA HA 1 26 GLY QA . . 4.550 3.964 3.955 3.972 . 0 0 "[ . 1 . 2]" 1
500 1 25 ALA MB 1 26 GLY QA . . 4.660 3.896 3.888 3.904 . 0 0 "[ . 1 . 2]" 1
501 1 27 LEU QB 1 28 PRO QD . . 3.340 2.192 2.163 2.221 . 0 0 "[ . 1 . 2]" 1
502 1 27 LEU QB 1 65 TYR QD . . 4.390 3.969 3.873 4.118 . 0 0 "[ . 1 . 2]" 1
503 1 27 LEU QB 1 65 TYR QE . . 4.290 4.316 4.307 4.333 0.043 1 0 "[ . 1 . 2]" 1
504 1 27 LEU QB 1 67 HIS HE1 . . 3.370 2.726 2.621 2.796 . 0 0 "[ . 1 . 2]" 1
505 1 28 PRO HA 1 29 VAL QG . . 4.840 3.506 3.457 3.597 . 0 0 "[ . 1 . 2]" 1
506 1 28 PRO QB 1 33 ASP QB . . 3.470 2.086 2.039 2.148 . 0 0 "[ . 1 . 2]" 1
507 1 28 PRO QB 1 34 ALA H . . 3.900 2.662 2.613 2.725 . 0 0 "[ . 1 . 2]" 1
508 1 28 PRO QB 1 34 ALA HA . . 4.540 2.702 2.589 2.806 . 0 0 "[ . 1 . 2]" 1
509 1 28 PRO QB 1 34 ALA MB . . 4.160 2.712 2.626 2.812 . 0 0 "[ . 1 . 2]" 1
510 1 28 PRO QB 1 37 LEU QD . . 4.050 2.199 2.133 2.239 . 0 0 "[ . 1 . 2]" 1
511 1 28 PRO QG 1 34 ALA HA . . 4.160 2.252 2.178 2.346 . 0 0 "[ . 1 . 2]" 1
512 1 28 PRO QG 1 34 ALA MB . . 4.190 2.321 2.245 2.394 . 0 0 "[ . 1 . 2]" 1
513 1 28 PRO QG 1 67 HIS HE1 . . 3.800 2.482 2.368 2.605 . 0 0 "[ . 1 . 2]" 1
514 1 28 PRO QG 1 68 LEU HG . . 4.260 4.296 4.264 4.330 0.070 6 0 "[ . 1 . 2]" 1
515 1 28 PRO QD 1 37 LEU QD . . 3.700 2.160 2.080 2.241 . 0 0 "[ . 1 . 2]" 1
516 1 28 PRO QD 1 65 TYR QD . . 4.560 3.481 3.133 3.815 . 0 0 "[ . 1 . 2]" 1
517 1 28 PRO QD 1 65 TYR QE . . 4.290 3.132 2.794 3.469 . 0 0 "[ . 1 . 2]" 1
518 1 28 PRO QD 1 67 HIS HE1 . . 3.830 2.442 2.309 2.567 . 0 0 "[ . 1 . 2]" 1
519 1 29 VAL H 1 29 VAL QG . . 3.280 2.230 2.210 2.288 . 0 0 "[ . 1 . 2]" 1
520 1 29 VAL HA 1 68 LEU QD . . 4.340 3.777 3.623 3.921 . 0 0 "[ . 1 . 2]" 1
521 1 29 VAL QG 1 30 THR H . . 3.960 3.261 3.206 3.307 . 0 0 "[ . 1 . 2]" 1
522 1 29 VAL QG 1 30 THR HA . . 4.110 3.795 3.735 3.861 . 0 0 "[ . 1 . 2]" 1
523 1 29 VAL QG 1 30 THR MG . . 3.020 2.650 2.571 2.755 . 0 0 "[ . 1 . 2]" 1
524 1 30 THR H 1 33 ASP QB . . 3.720 2.168 2.093 2.247 . 0 0 "[ . 1 . 2]" 1
525 1 30 THR HA 1 68 LEU QD . . 3.120 2.684 2.540 2.859 . 0 0 "[ . 1 . 2]" 1
526 1 30 THR HB 1 68 LEU QD . . 4.510 4.393 4.301 4.453 . 0 0 "[ . 1 . 2]" 1
527 1 31 ARG QB 1 68 LEU QD . . 4.380 3.960 3.642 4.336 . 0 0 "[ . 1 . 2]" 1
528 1 33 ASP H 1 33 ASP QB . . 3.680 2.480 2.458 2.506 . 0 0 "[ . 1 . 2]" 1
529 1 33 ASP HA 1 36 VAL QG . . 3.710 3.335 3.073 3.514 . 0 0 "[ . 1 . 2]" 1
530 1 33 ASP QB 1 34 ALA H . . 3.580 2.516 2.440 2.591 . 0 0 "[ . 1 . 2]" 1
531 1 34 ALA HA 1 37 LEU QD . . 3.660 3.149 2.752 3.569 . 0 0 "[ . 1 . 2]" 1
532 1 35 ARG H 1 35 ARG QB . . 3.280 2.183 2.145 2.252 . 0 0 "[ . 1 . 2]" 1
533 1 35 ARG H 1 68 LEU QD . . 4.300 4.921 4.826 5.028 0.728 5 20 [****+************-**] 1
534 1 35 ARG QB 1 38 ILE MD . . 4.840 4.339 4.185 4.684 . 0 0 "[ . 1 . 2]" 1
535 1 35 ARG QB 1 61 ILE MG . . 3.910 3.927 3.696 3.962 0.052 12 0 "[ . 1 . 2]" 1
536 1 36 VAL H 1 36 VAL QG . . 3.010 2.428 2.394 2.459 . 0 0 "[ . 1 . 2]" 1
537 1 36 VAL HA 1 36 VAL QG . . 2.900 2.143 2.127 2.170 . 0 0 "[ . 1 . 2]" 1
538 1 36 VAL HA 1 39 PHE QB . . 3.720 2.458 2.299 2.663 . 0 0 "[ . 1 . 2]" 1
539 1 36 VAL QG 1 37 LEU H . . 3.710 3.280 3.104 3.397 . 0 0 "[ . 1 . 2]" 1
540 1 36 VAL QG 1 37 LEU HG . . 4.570 4.388 3.728 4.757 0.187 8 0 "[ . 1 . 2]" 1
541 1 37 LEU H 1 37 LEU QB . . 3.540 2.219 2.030 2.408 . 0 0 "[ . 1 . 2]" 1
542 1 37 LEU H 1 37 LEU QD . . 3.560 3.488 3.290 3.665 0.105 20 0 "[ . 1 . 2]" 1
543 1 37 LEU HA 1 37 LEU QD . . 3.060 2.070 2.036 2.107 . 0 0 "[ . 1 . 2]" 1
544 1 37 LEU HA 1 40 ASN QB . . 4.040 3.078 2.840 3.452 . 0 0 "[ . 1 . 2]" 1
545 1 37 LEU QB 1 37 LEU QD . . 2.850 1.946 1.930 1.960 . 0 0 "[ . 1 . 2]" 1
546 1 37 LEU QB 1 38 ILE H . . 4.230 2.512 2.433 2.576 . 0 0 "[ . 1 . 2]" 1
547 1 37 LEU QB 1 65 TYR QE . . 5.050 4.106 3.352 4.734 . 0 0 "[ . 1 . 2]" 1
548 1 37 LEU QD 1 65 TYR QE . . 4.960 3.868 3.333 4.323 . 0 0 "[ . 1 . 2]" 1
549 1 38 ILE H 1 38 ILE QG . . 3.410 2.297 2.254 2.373 . 0 0 "[ . 1 . 2]" 1
550 1 38 ILE HA 1 38 ILE QG . . 3.530 2.373 2.294 2.426 . 0 0 "[ . 1 . 2]" 1
551 1 38 ILE HA 1 41 ASP QB . . 3.690 2.917 2.642 3.131 . 0 0 "[ . 1 . 2]" 1
552 1 38 ILE MG 1 42 TRP QB . . 4.910 3.165 2.988 3.382 . 0 0 "[ . 1 . 2]" 1
553 1 38 ILE QG 1 65 TYR QE . . 4.810 2.790 2.455 3.124 . 0 0 "[ . 1 . 2]" 1
554 1 38 ILE MD 1 64 ARG QD . . 4.630 2.815 2.136 4.389 . 0 0 "[ . 1 . 2]" 1
555 1 39 PHE HA 1 42 TRP QB . . 3.990 2.633 2.542 2.746 . 0 0 "[ . 1 . 2]" 1
556 1 39 PHE QB 1 40 ASN H . . 3.530 2.375 2.324 2.442 . 0 0 "[ . 1 . 2]" 1
557 1 39 PHE QB 1 54 LEU MD2 . . 4.620 3.662 3.502 3.782 . 0 0 "[ . 1 . 2]" 1
558 1 39 PHE QB 1 56 MET ME . . 3.720 2.251 2.071 2.636 . 0 0 "[ . 1 . 2]" 1
559 1 40 ASN HA 1 43 GLU QB . . 3.760 2.591 2.248 3.018 . 0 0 "[ . 1 . 2]" 1
560 1 40 ASN QB 1 41 ASP H . . 3.520 2.673 2.523 2.888 . 0 0 "[ . 1 . 2]" 1
561 1 41 ASP HA 1 44 GLU QB . . 3.660 2.925 2.820 3.037 . 0 0 "[ . 1 . 2]" 1
562 1 41 ASP QB 1 42 TRP H . . 3.410 2.516 2.472 2.599 . 0 0 "[ . 1 . 2]" 1
563 1 42 TRP HA 1 52 LEU QD . . 3.460 3.499 3.289 3.655 0.195 19 0 "[ . 1 . 2]" 1
564 1 42 TRP QB 1 42 TRP HD1 . . 3.380 2.718 2.680 2.747 . 0 0 "[ . 1 . 2]" 1
565 1 42 TRP QB 1 42 TRP HE3 . . 3.560 2.564 2.528 2.597 . 0 0 "[ . 1 . 2]" 1
566 1 42 TRP QB 1 43 GLU H . . 3.590 2.696 2.520 2.820 . 0 0 "[ . 1 . 2]" 1
567 1 42 TRP QB 1 52 LEU QD . . 4.460 3.842 3.720 4.162 . 0 0 "[ . 1 . 2]" 1
568 1 42 TRP QB 1 54 LEU HG . . 5.260 3.891 3.682 4.100 . 0 0 "[ . 1 . 2]" 1
569 1 42 TRP QB 1 54 LEU MD2 . . 3.840 2.378 2.211 2.488 . 0 0 "[ . 1 . 2]" 1
570 1 42 TRP HD1 1 52 LEU QB . . 3.480 2.784 2.605 2.859 . 0 0 "[ . 1 . 2]" 1
571 1 42 TRP HD1 1 52 LEU QD . . 2.920 2.213 2.078 2.763 . 0 0 "[ . 1 . 2]" 1
572 1 42 TRP HE3 1 43 GLU QB . . 4.060 3.250 2.416 4.064 0.004 16 0 "[ . 1 . 2]" 1
573 1 42 TRP HE3 1 43 GLU QG . . 3.890 2.922 2.290 3.894 0.004 12 0 "[ . 1 . 2]" 1
574 1 42 TRP HE3 1 46 LYS QD . . 4.970 4.812 4.512 5.018 0.048 1 0 "[ . 1 . 2]" 1
575 1 42 TRP HE1 1 52 LEU QB . . 4.040 2.486 2.223 2.608 . 0 0 "[ . 1 . 2]" 1
576 1 42 TRP HE1 1 52 LEU QD . . 4.210 3.354 3.176 3.750 . 0 0 "[ . 1 . 2]" 1
577 1 42 TRP HZ2 1 46 LYS QD . . 4.480 3.161 2.631 4.373 . 0 0 "[ . 1 . 2]" 1
578 1 43 GLU H 1 43 GLU QG . . 3.640 3.158 2.382 3.816 0.176 12 0 "[ . 1 . 2]" 1
579 1 43 GLU HA 1 46 LYS QB . . 4.140 2.497 2.239 2.667 . 0 0 "[ . 1 . 2]" 1
580 1 43 GLU QB 1 44 GLU H . . 3.800 2.602 2.476 2.852 . 0 0 "[ . 1 . 2]" 1
581 1 45 ARG H 1 45 ARG QB . . 3.570 2.478 2.355 2.673 . 0 0 "[ . 1 . 2]" 1
582 1 45 ARG QB 1 46 LYS H . . 4.400 2.841 2.648 3.079 . 0 0 "[ . 1 . 2]" 1
583 1 45 ARG QB 1 52 LEU QD . . 3.630 2.010 1.982 2.133 . 0 0 "[ . 1 . 2]" 1
584 1 46 LYS H 1 46 LYS QB . . 3.230 2.247 2.185 2.298 . 0 0 "[ . 1 . 2]" 1
585 1 46 LYS HA 1 52 LEU QD . . 4.020 3.150 2.613 3.408 . 0 0 "[ . 1 . 2]" 1
586 1 46 LYS QB 1 47 ARG H . . 4.330 2.747 2.579 2.860 . 0 0 "[ . 1 . 2]" 1
587 1 46 LYS QB 1 50 PRO HA . . 4.680 4.454 4.264 4.689 0.009 9 0 "[ . 1 . 2]" 1
588 1 46 LYS QB 1 52 LEU QD . . 3.890 3.636 3.259 3.881 . 0 0 "[ . 1 . 2]" 1
589 1 47 ARG H 1 47 ARG QB . . 3.230 2.339 2.110 2.448 . 0 0 "[ . 1 . 2]" 1
590 1 47 ARG QB 1 47 ARG QD . . 3.450 2.203 2.112 2.530 . 0 0 "[ . 1 . 2]" 1
591 1 49 GLU H 1 50 PRO QD . . 4.800 3.936 3.786 4.129 . 0 0 "[ . 1 . 2]" 1
592 1 49 GLU HA 1 49 GLU QG . . 3.740 2.368 2.335 2.418 . 0 0 "[ . 1 . 2]" 1
593 1 49 GLU QB 1 51 TRP HZ3 . . 4.930 4.683 4.519 4.928 . 0 0 "[ . 1 . 2]" 1
594 1 49 GLU QB 1 51 TRP HZ2 . . 4.540 2.974 2.818 3.113 . 0 0 "[ . 1 . 2]" 1
595 1 49 GLU QB 1 52 LEU QD . . 3.700 2.676 2.367 2.969 . 0 0 "[ . 1 . 2]" 1
596 1 49 GLU QG 1 51 TRP HZ2 . . 3.800 3.172 2.360 3.411 . 0 0 "[ . 1 . 2]" 1
597 1 50 PRO QB 1 51 TRP H . . 3.920 3.687 3.540 3.733 . 0 0 "[ . 1 . 2]" 1
598 1 50 PRO QG 1 51 TRP HE3 . . 3.840 2.906 2.651 3.186 . 0 0 "[ . 1 . 2]" 1
599 1 50 PRO QD 1 51 TRP H . . 4.430 3.108 3.027 3.163 . 0 0 "[ . 1 . 2]" 1
600 1 50 PRO QD 1 51 TRP HE3 . . 4.300 3.156 3.030 3.317 . 0 0 "[ . 1 . 2]" 1
601 1 50 PRO QD 1 51 TRP HZ3 . . 4.030 3.142 2.984 3.411 . 0 0 "[ . 1 . 2]" 1
602 1 51 TRP HD1 1 52 LEU QD . . 3.380 3.378 3.198 3.500 0.120 14 0 "[ . 1 . 2]" 1
603 1 51 TRP HE1 1 52 LEU QD . . 4.500 3.469 3.318 3.809 . 0 0 "[ . 1 . 2]" 1
604 1 52 LEU H 1 52 LEU QB . . 3.100 2.021 1.996 2.060 . 0 0 "[ . 1 . 2]" 1
605 1 52 LEU H 1 52 LEU QD . . 3.630 3.315 3.050 3.448 . 0 0 "[ . 1 . 2]" 1
606 1 52 LEU HA 1 52 LEU QD . . 2.950 2.022 1.988 2.059 . 0 0 "[ . 1 . 2]" 1
607 1 52 LEU QD 1 53 ARG H . . 4.020 2.256 1.992 2.334 . 0 0 "[ . 1 . 2]" 1
608 1 54 LEU MD1 1 56 MET QG . . 3.970 2.071 1.945 2.349 . 0 0 "[ . 1 . 2]" 1
609 1 54 LEU MD2 1 56 MET QG . . 3.870 2.710 2.240 3.338 . 0 0 "[ . 1 . 2]" 1
610 1 55 ASP QB 1 60 ALA MB . . 3.860 3.100 2.611 3.699 . 0 0 "[ . 1 . 2]" 1
611 1 56 MET HA 1 56 MET QG . . 3.710 3.376 3.351 3.403 . 0 0 "[ . 1 . 2]" 1
612 1 58 ASP QB 1 59 LYS H . . 4.130 3.127 2.494 3.601 . 0 0 "[ . 1 . 2]" 1
613 1 59 LYS H 1 59 LYS QB . . 3.220 2.303 2.104 2.493 . 0 0 "[ . 1 . 2]" 1
614 1 59 LYS HA 1 62 PHE QB . . 4.040 2.882 2.661 3.063 . 0 0 "[ . 1 . 2]" 1
615 1 59 LYS QB 1 60 ALA H . . 3.610 2.684 2.517 2.960 . 0 0 "[ . 1 . 2]" 1
616 1 61 ILE HA 1 64 ARG QB . . 4.420 3.102 2.807 3.297 . 0 0 "[ . 1 . 2]" 1
617 1 61 ILE HA 1 68 LEU QD . . 3.940 4.357 4.269 4.452 0.512 14 2 "[ . 1 +. -2]" 1
618 1 61 ILE MG 1 68 LEU QD . . 4.860 2.442 2.297 2.548 . 0 0 "[ . 1 . 2]" 1
619 1 62 PHE H 1 62 PHE QB . . 3.470 2.438 2.387 2.471 . 0 0 "[ . 1 . 2]" 1
620 1 62 PHE QB 1 63 ARG H . . 3.960 2.827 2.628 2.967 . 0 0 "[ . 1 . 2]" 1
621 1 62 PHE QB 1 63 ARG QG . . 3.830 3.499 3.273 3.786 . 0 0 "[ . 1 . 2]" 1
622 1 62 PHE QD 1 68 LEU QB . . 4.070 2.373 2.229 2.466 . 0 0 "[ . 1 . 2]" 1
623 1 62 PHE QE 1 68 LEU QB . . 4.270 2.424 2.257 2.713 . 0 0 "[ . 1 . 2]" 1
624 1 63 ARG H 1 63 ARG QG . . 3.660 2.557 2.489 2.634 . 0 0 "[ . 1 . 2]" 1
625 1 63 ARG HA 1 63 ARG QG . . 3.620 2.690 2.306 2.897 . 0 0 "[ . 1 . 2]" 1
626 1 64 ARG H 1 64 ARG QB . . 3.400 2.310 2.190 2.415 . 0 0 "[ . 1 . 2]" 1
627 1 64 ARG HA 1 64 ARG QG . . 3.610 2.402 2.304 2.811 . 0 0 "[ . 1 . 2]" 1
628 1 64 ARG QB 1 65 TYR H . . 4.110 2.708 2.563 2.943 . 0 0 "[ . 1 . 2]" 1
629 1 65 TYR HA 1 66 PRO QD . . 3.240 2.098 2.087 2.113 . 0 0 "[ . 1 . 2]" 1
630 1 65 TYR QB 1 68 LEU QB . . 4.720 3.858 3.779 3.904 . 0 0 "[ . 1 . 2]" 1
631 1 65 TYR QB 1 68 LEU QD . . 4.460 1.811 1.789 1.826 . 0 0 "[ . 1 . 2]" 1
632 1 66 PRO HA 1 69 ARG QB . . 4.220 4.179 3.963 4.303 0.083 17 0 "[ . 1 . 2]" 1
633 1 66 PRO QB 1 67 HIS H . . 3.740 3.626 3.587 3.679 . 0 0 "[ . 1 . 2]" 1
634 1 66 PRO QG 1 67 HIS H . . 4.200 2.861 2.810 2.954 . 0 0 "[ . 1 . 2]" 1
635 1 66 PRO QD 1 67 HIS H . . 4.000 2.890 2.840 2.931 . 0 0 "[ . 1 . 2]" 1
636 1 67 HIS H 1 67 HIS QB . . 3.450 2.370 2.329 2.441 . 0 0 "[ . 1 . 2]" 1
637 1 67 HIS QB 1 67 HIS HD2 . . 3.460 2.542 2.525 2.562 . 0 0 "[ . 1 . 2]" 1
638 1 67 HIS HD2 1 68 LEU QD . . 3.290 3.130 3.043 3.199 . 0 0 "[ . 1 . 2]" 1
639 1 68 LEU H 1 68 LEU QB . . 3.540 2.433 2.389 2.457 . 0 0 "[ . 1 . 2]" 1
640 1 68 LEU H 1 68 LEU QD . . 3.610 2.106 2.064 2.171 . 0 0 "[ . 1 . 2]" 1
641 1 68 LEU HA 1 68 LEU QD . . 3.020 2.080 2.059 2.095 . 0 0 "[ . 1 . 2]" 1
642 1 68 LEU QD 1 69 ARG H . . 4.480 4.016 3.947 4.074 . 0 0 "[ . 1 . 2]" 1
643 1 68 LEU QD 1 69 ARG QB . . 4.810 5.187 4.761 5.408 0.598 15 9 "[ * .** *1 -**+* 2]" 1
644 1 69 ARG H 1 69 ARG QG . . 3.640 3.378 2.730 3.871 0.231 2 0 "[ . 1 . 2]" 1
645 1 69 ARG HA 1 69 ARG QG . . 3.650 2.400 2.095 2.993 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 42
_Distance_constraint_stats_list.Viol_count 180
_Distance_constraint_stats_list.Viol_total 124.971
_Distance_constraint_stats_list.Viol_max 0.110
_Distance_constraint_stats_list.Viol_rms 0.0195
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0074
_Distance_constraint_stats_list.Viol_average_violations_only 0.0347
_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 30 THR 0.036 0.014 5 0 "[ . 1 . 2]"
1 31 ARG 0.055 0.018 2 0 "[ . 1 . 2]"
1 32 SER 0.004 0.003 4 0 "[ . 1 . 2]"
1 33 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ALA 0.311 0.025 2 0 "[ . 1 . 2]"
1 35 ARG 0.058 0.018 2 0 "[ . 1 . 2]"
1 36 VAL 0.004 0.003 4 0 "[ . 1 . 2]"
1 37 LEU 0.171 0.030 18 0 "[ . 1 . 2]"
1 38 ILE 0.332 0.028 16 0 "[ . 1 . 2]"
1 39 PHE 0.004 0.004 8 0 "[ . 1 . 2]"
1 40 ASN 1.960 0.080 5 0 "[ . 1 . 2]"
1 41 ASP 0.374 0.053 20 0 "[ . 1 . 2]"
1 42 TRP 0.058 0.028 16 0 "[ . 1 . 2]"
1 43 GLU 0.614 0.105 9 0 "[ . 1 . 2]"
1 44 GLU 4.588 0.110 17 0 "[ . 1 . 2]"
1 45 ARG 0.203 0.053 20 0 "[ . 1 . 2]"
1 46 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 ARG 0.614 0.105 9 0 "[ . 1 . 2]"
1 48 SER 2.629 0.110 17 0 "[ . 1 . 2]"
1 49 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 SER 0.131 0.036 16 0 "[ . 1 . 2]"
1 58 ASP 0.066 0.016 16 0 "[ . 1 . 2]"
1 59 LYS 0.010 0.010 6 0 "[ . 1 . 2]"
1 60 ALA 0.034 0.031 18 0 "[ . 1 . 2]"
1 61 ILE 0.131 0.036 16 0 "[ . 1 . 2]"
1 62 PHE 0.066 0.016 16 0 "[ . 1 . 2]"
1 63 ARG 0.010 0.010 6 0 "[ . 1 . 2]"
1 64 ARG 0.034 0.031 18 0 "[ . 1 . 2]"
1 65 TYR 0.000 0.000 . 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 30 THR O 1 34 ALA H . . 2.000 1.965 1.923 2.014 0.014 5 0 "[ . 1 . 2]" 2
2 1 30 THR O 1 34 ALA N . . 3.000 2.962 2.913 3.010 0.010 5 0 "[ . 1 . 2]" 2
3 1 31 ARG O 1 35 ARG H . . 2.000 1.939 1.838 2.018 0.018 2 0 "[ . 1 . 2]" 2
4 1 31 ARG O 1 35 ARG N . . 3.000 2.930 2.831 3.007 0.007 8 0 "[ . 1 . 2]" 2
5 1 32 SER O 1 36 VAL H . . 2.000 1.949 1.881 2.003 0.003 4 0 "[ . 1 . 2]" 2
6 1 32 SER O 1 36 VAL N . . 3.000 2.893 2.835 2.933 . 0 0 "[ . 1 . 2]" 2
7 1 33 ASP O 1 37 LEU H . . 2.000 1.872 1.836 1.908 . 0 0 "[ . 1 . 2]" 2
8 1 33 ASP O 1 37 LEU N . . 3.000 2.848 2.810 2.873 . 0 0 "[ . 1 . 2]" 2
9 1 34 ALA O 1 38 ILE H . . 2.000 1.993 1.941 2.020 0.020 2 0 "[ . 1 . 2]" 2
10 1 34 ALA O 1 38 ILE N . . 3.000 3.002 2.948 3.025 0.025 2 0 "[ . 1 . 2]" 2
11 1 35 ARG O 1 39 PHE H . . 2.000 1.948 1.879 2.004 0.004 8 0 "[ . 1 . 2]" 2
12 1 35 ARG O 1 39 PHE N . . 3.000 2.944 2.874 2.993 . 0 0 "[ . 1 . 2]" 2
13 1 36 VAL O 1 40 ASN H . . 2.000 1.887 1.856 1.979 . 0 0 "[ . 1 . 2]" 2
14 1 36 VAL O 1 40 ASN N . . 3.000 2.895 2.860 2.990 . 0 0 "[ . 1 . 2]" 2
15 1 37 LEU O 1 41 ASP H . . 2.000 1.987 1.928 2.030 0.030 18 0 "[ . 1 . 2]" 2
16 1 37 LEU O 1 41 ASP N . . 3.000 2.973 2.918 3.010 0.010 10 0 "[ . 1 . 2]" 2
17 1 38 ILE O 1 42 TRP H . . 2.000 1.932 1.854 2.028 0.028 16 0 "[ . 1 . 2]" 2
18 1 38 ILE O 1 42 TRP N . . 3.000 2.908 2.842 3.003 0.003 16 0 "[ . 1 . 2]" 2
19 1 39 PHE O 1 43 GLU H . . 2.000 1.851 1.805 1.896 . 0 0 "[ . 1 . 2]" 2
20 1 39 PHE O 1 43 GLU N . . 3.000 2.837 2.783 2.886 . 0 0 "[ . 1 . 2]" 2
21 1 40 ASN O 1 44 GLU H . . 2.000 2.051 2.023 2.080 0.080 5 0 "[ . 1 . 2]" 2
22 1 40 ASN O 1 44 GLU N . . 3.000 3.047 3.004 3.077 0.077 5 0 "[ . 1 . 2]" 2
23 1 41 ASP O 1 45 ARG H . . 2.000 1.918 1.775 2.043 0.043 20 0 "[ . 1 . 2]" 2
24 1 41 ASP O 1 45 ARG N . . 3.000 2.925 2.781 3.053 0.053 20 0 "[ . 1 . 2]" 2
25 1 42 TRP O 1 46 LYS H . . 2.000 1.810 1.763 1.856 . 0 0 "[ . 1 . 2]" 2
26 1 42 TRP O 1 46 LYS N . . 3.000 2.723 2.686 2.753 . 0 0 "[ . 1 . 2]" 2
27 1 43 GLU O 1 47 ARG H . . 2.000 2.007 1.895 2.105 0.105 9 0 "[ . 1 . 2]" 2
28 1 43 GLU O 1 47 ARG N . . 3.000 2.956 2.847 3.037 0.037 4 0 "[ . 1 . 2]" 2
29 1 44 GLU O 1 48 SER H . . 2.000 2.084 2.058 2.110 0.110 17 0 "[ . 1 . 2]" 2
30 1 44 GLU O 1 48 SER N . . 3.000 3.048 3.014 3.077 0.077 15 0 "[ . 1 . 2]" 2
31 1 45 ARG O 1 49 GLU H . . 2.000 1.829 1.793 1.862 . 0 0 "[ . 1 . 2]" 2
32 1 45 ARG O 1 49 GLU N . . 3.000 2.768 2.736 2.804 . 0 0 "[ . 1 . 2]" 2
33 1 57 SER O 1 61 ILE H . . 2.000 1.956 1.854 2.036 0.036 16 0 "[ . 1 . 2]" 2
34 1 57 SER O 1 61 ILE N . . 3.000 2.938 2.851 3.015 0.015 16 0 "[ . 1 . 2]" 2
35 1 58 ASP O 1 62 PHE H . . 2.000 1.944 1.869 2.003 0.003 5 0 "[ . 1 . 2]" 2
36 1 58 ASP O 1 62 PHE N . . 3.000 2.955 2.881 3.016 0.016 16 0 "[ . 1 . 2]" 2
37 1 59 LYS O 1 63 ARG H . . 2.000 1.938 1.883 2.010 0.010 6 0 "[ . 1 . 2]" 2
38 1 59 LYS O 1 63 ARG N . . 3.000 2.889 2.830 2.971 . 0 0 "[ . 1 . 2]" 2
39 1 60 ALA O 1 64 ARG H . . 2.000 1.940 1.837 2.031 0.031 18 0 "[ . 1 . 2]" 2
40 1 60 ALA O 1 64 ARG N . . 3.000 2.917 2.828 2.989 . 0 0 "[ . 1 . 2]" 2
41 1 61 ILE O 1 65 TYR H . . 2.000 1.904 1.866 1.980 . 0 0 "[ . 1 . 2]" 2
42 1 61 ILE O 1 65 TYR N . . 3.000 2.842 2.800 2.907 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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