NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575092 |
2lzu   |
18778 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lzu
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 983
_Distance_constraint_stats_list.Viol_count 1315
_Distance_constraint_stats_list.Viol_total 925.264
_Distance_constraint_stats_list.Viol_max 0.579
_Distance_constraint_stats_list.Viol_rms 0.0352
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.0704
_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 4 VAL 0.000 0.000 . 0 "[ . 1]"
1 5 LYS 0.390 0.159 5 0 "[ . 1]"
1 6 GLU 1.579 0.159 5 0 "[ . 1]"
1 7 THR 3.020 0.133 2 0 "[ . 1]"
1 8 CYS 5.244 0.292 10 0 "[ . 1]"
1 9 ALA 1.852 0.098 2 0 "[ . 1]"
1 10 ALA 2.025 0.123 10 0 "[ . 1]"
1 11 CYS 0.000 0.000 . 0 "[ . 1]"
1 12 GLN 2.004 0.119 1 0 "[ . 1]"
1 13 LYS 2.517 0.226 7 0 "[ . 1]"
1 14 THR 3.568 0.140 9 0 "[ . 1]"
1 15 VAL 3.081 0.158 8 0 "[ . 1]"
1 16 TYR 1.869 0.117 8 0 "[ . 1]"
1 17 PRO 1.125 0.343 6 0 "[ . 1]"
1 18 MET 0.401 0.043 4 0 "[ . 1]"
1 19 GLU 1.232 0.081 3 0 "[ . 1]"
1 20 ARG 4.065 0.343 6 0 "[ . 1]"
1 21 LEU 2.728 0.091 10 0 "[ . 1]"
1 22 VAL 0.057 0.021 4 0 "[ . 1]"
1 23 ALA 3.519 0.214 8 0 "[ . 1]"
1 24 ASP 0.858 0.226 3 0 "[ . 1]"
1 25 LYS 2.250 0.251 1 0 "[ . 1]"
1 26 LEU 1.614 0.100 6 0 "[ . 1]"
1 27 ILE 4.267 0.345 3 0 "[ . 1]"
1 28 PHE 2.806 0.125 8 0 "[ . 1]"
1 29 HIS 3.564 0.292 10 0 "[ . 1]"
1 30 ASN 3.273 0.385 1 0 "[ . 1]"
1 31 SER 0.955 0.127 1 0 "[ . 1]"
1 32 CYS 1.286 0.087 1 0 "[ . 1]"
1 33 PHE 5.783 0.230 5 0 "[ . 1]"
1 34 CYS 3.591 0.242 2 0 "[ . 1]"
1 35 CYS 1.737 0.124 7 0 "[ . 1]"
1 36 LYS 5.432 0.184 10 0 "[ . 1]"
1 37 HIS 0.733 0.065 2 0 "[ . 1]"
1 38 CYS 3.301 0.158 5 0 "[ . 1]"
1 39 HIS 2.795 0.242 2 0 "[ . 1]"
1 40 THR 1.312 0.124 7 0 "[ . 1]"
1 41 LYS 2.639 0.579 9 1 "[ . +1]"
1 42 LEU 3.122 0.579 9 1 "[ . +1]"
1 43 SER 2.030 0.157 1 0 "[ . 1]"
1 44 LEU 2.052 0.109 3 0 "[ . 1]"
1 46 SER 0.254 0.046 1 0 "[ . 1]"
1 47 TYR 3.874 0.131 9 0 "[ . 1]"
1 48 ALA 1.167 0.097 7 0 "[ . 1]"
1 49 ALA 0.488 0.059 9 0 "[ . 1]"
1 50 LEU 4.806 0.128 1 0 "[ . 1]"
1 51 HIS 1.762 0.128 1 0 "[ . 1]"
1 52 GLY 0.007 0.007 6 0 "[ . 1]"
1 53 GLU 1.588 0.081 3 0 "[ . 1]"
1 54 PHE 3.931 0.201 1 0 "[ . 1]"
1 55 TYR 2.766 0.161 3 0 "[ . 1]"
1 56 CYS 0.078 0.049 1 0 "[ . 1]"
1 57 LYS 1.241 0.244 2 0 "[ . 1]"
1 58 PRO 0.799 0.093 4 0 "[ . 1]"
1 59 HIS 3.155 0.158 5 0 "[ . 1]"
1 60 PHE 3.484 0.243 8 0 "[ . 1]"
1 61 GLN 4.697 0.467 10 0 "[ . 1]"
1 62 GLN 1.465 0.120 3 0 "[ . 1]"
1 63 LEU 1.811 0.126 5 0 "[ . 1]"
1 64 PHE 3.259 0.101 7 0 "[ . 1]"
1 65 LYS 0.745 0.113 10 0 "[ . 1]"
1 68 GLY 0.811 0.244 2 0 "[ . 1]"
1 70 TYR 0.043 0.043 9 0 "[ . 1]"
1 71 ASP 0.043 0.043 9 0 "[ . 1]"
1 72 GLU 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 GLU HA 1 6 GLU HG3 2.842 . 3.814 3.742 3.529 3.805 . 0 0 "[ . 1]" 1
2 1 6 GLU HG3 1 20 ARG HB2 2.707 . 3.623 3.685 3.622 3.741 0.118 10 0 "[ . 1]" 1
3 1 7 THR HA 1 7 THR HB 2.397 . 3.115 2.945 2.890 2.983 . 0 0 "[ . 1]" 1
4 1 7 THR HA 1 8 CYS H 2.014 . 2.521 2.253 2.203 2.306 . 0 0 "[ . 1]" 1
5 1 7 THR HB 1 8 CYS H 2.518 . 3.311 3.333 3.241 3.377 0.066 2 0 "[ . 1]" 1
6 1 8 CYS HA 1 9 ALA H 1.973 . 2.460 2.235 2.197 2.264 . 0 0 "[ . 1]" 1
7 1 8 CYS HA 1 8 CYS HB3 2.180 . 2.774 2.915 2.881 2.948 0.174 4 0 "[ . 1]" 1
8 1 8 CYS H 1 8 CYS HB3 2.370 . 3.072 2.039 1.993 2.083 . 0 0 "[ . 1]" 1
9 1 26 LEU HB3 1 27 ILE H 2.563 . 3.384 3.133 2.924 3.259 . 0 0 "[ . 1]" 1
10 1 10 ALA H 1 10 ALA HA 2.567 . 3.391 2.903 2.880 2.919 . 0 0 "[ . 1]" 1
11 1 10 ALA H 1 10 ALA MB 2.287 . 2.941 2.301 2.265 2.333 . 0 0 "[ . 1]" 1
12 1 10 ALA MB 1 11 CYS H 2.665 . 3.564 2.842 2.765 2.999 . 0 0 "[ . 1]" 1
13 1 11 CYS HA 1 11 CYS HB2 1.999 . 2.499 2.442 2.431 2.458 . 0 0 "[ . 1]" 1
14 1 11 CYS HA 1 11 CYS HB3 2.058 . 2.587 2.499 2.477 2.517 . 0 0 "[ . 1]" 1
15 1 11 CYS H 1 11 CYS HB3 2.634 . 3.501 2.759 2.652 2.887 . 0 0 "[ . 1]" 1
16 1 7 THR MG 1 12 GLN HA 2.624 . 3.485 3.328 3.123 3.488 0.003 5 0 "[ . 1]" 1
17 1 13 LYS HA 1 13 LYS HD2 2.763 . 3.717 2.085 1.996 2.167 . 0 0 "[ . 1]" 1
18 1 13 LYS HD2 1 13 LYS HE3 2.338 . 3.021 2.451 2.404 2.473 . 0 0 "[ . 1]" 1
19 1 13 LYS HA 1 13 LYS HG3 2.805 . 3.789 3.798 3.779 3.830 0.041 7 0 "[ . 1]" 1
20 1 13 LYS HA 1 13 LYS HG2 2.917 . 3.980 3.152 3.068 3.208 . 0 0 "[ . 1]" 1
21 1 13 LYS HB2 1 13 LYS HG3 2.617 . 3.473 2.399 2.359 2.433 . 0 0 "[ . 1]" 1
22 1 13 LYS HB3 1 13 LYS HG3 2.694 . 3.602 2.439 2.419 2.454 . 0 0 "[ . 1]" 1
23 1 13 LYS HB3 1 13 LYS HG2 2.656 . 3.538 3.014 3.007 3.025 . 0 0 "[ . 1]" 1
24 1 13 LYS HB2 1 13 LYS HG2 2.674 . 3.568 2.424 2.408 2.441 . 0 0 "[ . 1]" 1
25 1 13 LYS QE 1 13 LYS HG2 2.783 . 3.751 3.412 3.293 3.516 . 0 0 "[ . 1]" 1
26 1 14 THR HA 1 15 VAL MG2 2.806 . 3.791 3.222 3.165 3.264 . 0 0 "[ . 1]" 1
27 1 14 THR MG 1 15 VAL H 2.132 . 2.700 2.586 2.547 2.706 0.006 4 0 "[ . 1]" 1
28 1 14 THR H 1 14 THR MG 2.756 . 3.705 3.624 3.573 3.697 . 0 0 "[ . 1]" 1
29 1 15 VAL H 1 15 VAL HA 2.741 . 3.680 2.912 2.890 2.926 . 0 0 "[ . 1]" 1
30 1 15 VAL HA 1 16 TYR H 2.043 . 2.565 2.203 2.178 2.231 . 0 0 "[ . 1]" 1
31 1 15 VAL HB 1 20 ARG HB2 1.783 . 2.180 2.179 2.099 2.241 0.061 1 0 "[ . 1]" 1
32 1 15 VAL H 1 15 VAL HB 2.588 . 3.425 3.060 2.971 3.160 . 0 0 "[ . 1]" 1
33 1 15 VAL HB 1 15 VAL MG1 1.883 . 2.326 2.069 2.059 2.079 . 0 0 "[ . 1]" 1
34 1 15 VAL MG1 1 19 GLU HB3 2.429 . 3.166 3.058 2.893 3.187 0.021 8 0 "[ . 1]" 1
35 1 15 VAL MG1 1 29 HIS HA 2.257 . 2.894 2.508 2.384 2.579 . 0 0 "[ . 1]" 1
36 1 15 VAL H 1 15 VAL MG1 2.880 . 3.812 3.758 3.711 3.794 . 0 0 "[ . 1]" 1
37 1 15 VAL MG1 1 16 TYR H 2.377 . 3.084 2.542 2.322 2.682 . 0 0 "[ . 1]" 1
38 1 15 VAL HB 1 15 VAL MG2 1.989 . 2.484 2.147 2.139 2.156 . 0 0 "[ . 1]" 1
39 1 15 VAL MG1 1 15 VAL MG2 1.817 . 2.230 2.060 2.047 2.081 . 0 0 "[ . 1]" 1
40 1 6 GLU HB2 1 15 VAL MG2 2.672 . 3.565 2.760 2.611 2.894 . 0 0 "[ . 1]" 1
41 1 8 CYS HB2 1 15 VAL MG2 2.032 . 2.548 1.933 1.858 1.975 . 0 0 "[ . 1]" 1
42 1 8 CYS HB3 1 15 VAL MG2 2.323 . 2.998 2.635 2.621 2.669 . 0 0 "[ . 1]" 1
43 1 8 CYS HA 1 15 VAL MG2 2.108 . 2.664 2.684 2.661 2.733 0.069 1 0 "[ . 1]" 1
44 1 8 CYS H 1 15 VAL MG2 2.293 . 2.950 2.815 2.723 2.905 . 0 0 "[ . 1]" 1
45 1 15 VAL H 1 15 VAL MG2 2.183 . 2.778 1.935 1.904 1.961 . 0 0 "[ . 1]" 1
46 1 15 VAL MG2 1 28 PHE H 2.783 . 3.751 3.740 3.653 3.807 0.056 4 0 "[ . 1]" 1
47 1 16 TYR HB3 1 17 PRO QD 2.474 . 3.239 2.186 2.115 2.240 . 0 0 "[ . 1]" 1
48 1 16 TYR HA 1 16 TYR HB2 2.494 . 3.272 3.033 3.022 3.045 . 0 0 "[ . 1]" 1
49 1 16 TYR HA 1 16 TYR HB3 2.708 . 3.624 2.456 2.407 2.492 . 0 0 "[ . 1]" 1
50 1 16 TYR HB3 1 16 TYR QD 2.814 . 3.804 2.639 2.487 2.759 . 0 0 "[ . 1]" 1
51 1 16 TYR HB2 1 16 TYR QD 2.689 . 3.593 2.299 2.234 2.385 . 0 0 "[ . 1]" 1
52 1 16 TYR H 1 16 TYR HB2 2.543 . 3.352 2.546 2.479 2.620 . 0 0 "[ . 1]" 1
53 1 17 PRO HA 1 20 ARG HD2 2.614 . 3.468 3.456 2.825 3.811 0.343 6 0 "[ . 1]" 1
54 1 17 PRO HA 1 20 ARG H 2.810 . 3.797 3.524 3.305 3.652 . 0 0 "[ . 1]" 1
55 1 17 PRO HA 1 17 PRO HB2 2.349 . 3.039 2.938 2.929 2.942 . 0 0 "[ . 1]" 1
56 1 36 LYS H 1 36 LYS HB3 2.608 . 3.458 2.640 2.538 2.805 . 0 0 "[ . 1]" 1
57 1 17 PRO HD3 1 17 PRO HG2 2.257 . 2.894 2.718 2.697 2.737 . 0 0 "[ . 1]" 1
58 1 17 PRO HD3 1 17 PRO HG3 2.330 . 3.009 2.296 2.289 2.305 . 0 0 "[ . 1]" 1
59 1 61 GLN H 1 61 GLN HB2 2.712 . 3.631 2.405 2.365 2.456 . 0 0 "[ . 1]" 1
60 1 18 MET HA 1 18 MET HG3 2.303 . 2.966 2.577 2.525 2.637 . 0 0 "[ . 1]" 1
61 1 18 MET H 1 18 MET HA 2.648 . 3.524 2.846 2.812 2.869 . 0 0 "[ . 1]" 1
62 1 18 MET HA 1 19 GLU H 2.734 . 3.668 3.515 3.454 3.538 . 0 0 "[ . 1]" 1
63 1 19 GLU HA 1 19 GLU HB3 2.150 . 2.728 2.457 2.408 2.547 . 0 0 "[ . 1]" 1
64 1 19 GLU HA 1 20 ARG H 2.821 . 3.816 3.368 3.347 3.395 . 0 0 "[ . 1]" 1
65 1 20 ARG HA 1 20 ARG HB2 2.259 . 2.897 2.272 2.232 2.341 . 0 0 "[ . 1]" 1
66 1 20 ARG HA 1 20 ARG HG3 2.505 . 3.289 2.942 2.845 3.131 . 0 0 "[ . 1]" 1
67 1 20 ARG HA 1 20 ARG HG2 2.531 . 3.332 3.147 3.022 3.216 . 0 0 "[ . 1]" 1
68 1 20 ARG HA 1 20 ARG HB3 2.277 . 2.925 2.978 2.952 2.995 0.070 8 0 "[ . 1]" 1
69 1 20 ARG H 1 20 ARG HA 2.530 . 3.330 2.802 2.785 2.820 . 0 0 "[ . 1]" 1
70 1 20 ARG HA 1 21 LEU H 1.954 . 2.431 1.922 1.859 2.002 . 0 0 "[ . 1]" 1
71 1 15 VAL MG1 1 20 ARG HB3 2.775 . 3.737 3.506 3.349 3.636 . 0 0 "[ . 1]" 1
72 1 15 VAL HB 1 20 ARG HB3 2.894 . 3.802 3.861 3.745 3.960 0.158 8 0 "[ . 1]" 1
73 1 20 ARG HD2 1 20 ARG HG2 2.553 . 3.368 3.025 3.002 3.052 . 0 0 "[ . 1]" 1
74 1 20 ARG HD2 1 20 ARG HG3 2.546 . 3.356 2.476 2.434 2.517 . 0 0 "[ . 1]" 1
75 1 20 ARG HD3 1 20 ARG HG3 2.611 . 3.463 3.008 2.989 3.022 . 0 0 "[ . 1]" 1
76 1 20 ARG HD3 1 20 ARG HG2 2.656 . 3.538 2.435 2.372 2.495 . 0 0 "[ . 1]" 1
77 1 20 ARG HB3 1 20 ARG HD3 2.341 . 3.026 2.393 2.291 2.476 . 0 0 "[ . 1]" 1
78 1 20 ARG HB2 1 20 ARG HD3 2.537 . 3.341 3.292 3.231 3.340 . 0 0 "[ . 1]" 1
79 1 20 ARG HB2 1 20 ARG HD2 2.524 . 3.320 2.601 2.520 2.712 . 0 0 "[ . 1]" 1
80 1 21 LEU HB2 1 21 LEU MD2 2.402 . 3.123 3.136 3.131 3.145 0.022 10 0 "[ . 1]" 1
81 1 21 LEU MD2 1 21 LEU HG 1.946 . 2.419 2.133 2.125 2.138 . 0 0 "[ . 1]" 1
82 1 63 LEU H 1 63 LEU HG 2.655 . 3.536 2.552 2.467 2.644 . 0 0 "[ . 1]" 1
83 1 21 LEU HA 1 22 VAL H 1.956 . 2.434 2.370 2.326 2.433 . 0 0 "[ . 1]" 1
84 1 22 VAL H 1 22 VAL MG1 2.165 . 2.751 2.254 2.201 2.305 . 0 0 "[ . 1]" 1
85 1 22 VAL MG2 1 25 LYS HA 2.377 . 3.083 2.088 1.988 2.171 . 0 0 "[ . 1]" 1
86 1 22 VAL HB 1 22 VAL MG1 1.891 . 2.338 2.106 2.097 2.115 . 0 0 "[ . 1]" 1
87 1 22 VAL HB 1 22 VAL MG2 1.907 . 2.361 2.125 2.111 2.136 . 0 0 "[ . 1]" 1
88 1 23 ALA HA 1 44 LEU MD2 2.905 . 3.853 3.701 3.461 3.874 0.021 9 0 "[ . 1]" 1
89 1 15 VAL MG1 1 28 PHE HA 2.334 . 3.015 2.724 2.538 2.941 . 0 0 "[ . 1]" 1
90 1 24 ASP H 1 24 ASP HA 2.058 . 2.587 2.247 2.162 2.297 . 0 0 "[ . 1]" 1
91 1 25 LYS H 1 25 LYS HA 2.121 . 2.683 2.372 2.164 2.794 0.111 3 0 "[ . 1]" 1
92 1 61 GLN HA 1 65 LYS H 2.586 . 3.422 3.338 2.894 3.487 0.065 8 0 "[ . 1]" 1
93 1 61 GLN HA 1 61 GLN QG 2.460 . 3.189 2.367 2.272 2.459 . 0 0 "[ . 1]" 1
94 1 25 LYS HB3 1 25 LYS HG3 2.595 . 3.436 2.954 2.550 3.006 . 0 0 "[ . 1]" 1
95 1 25 LYS HB2 1 25 LYS HG3 2.608 . 3.458 2.538 2.450 2.956 . 0 0 "[ . 1]" 1
96 1 25 LYS H 1 25 LYS HB2 2.812 . 3.800 3.184 2.990 3.371 . 0 0 "[ . 1]" 1
97 1 26 LEU HA 1 26 LEU HG 2.585 . 3.420 3.190 3.081 3.241 . 0 0 "[ . 1]" 1
98 1 26 LEU HA 1 26 LEU HB3 1.938 . 2.408 2.422 2.412 2.433 0.025 7 0 "[ . 1]" 1
99 1 26 LEU HA 1 27 ILE H 2.034 . 2.551 2.235 2.192 2.294 . 0 0 "[ . 1]" 1
100 1 26 LEU H 1 26 LEU HA 2.391 . 3.106 2.905 2.882 2.931 . 0 0 "[ . 1]" 1
101 1 26 LEU HB2 1 26 LEU HG 2.589 . 3.427 2.468 2.440 2.496 . 0 0 "[ . 1]" 1
102 1 26 LEU H 1 26 LEU HB3 2.753 . 3.701 3.594 3.566 3.645 . 0 0 "[ . 1]" 1
103 1 26 LEU H 1 26 LEU MD2 2.690 . 3.594 3.453 3.307 3.605 0.011 6 0 "[ . 1]" 1
104 1 26 LEU HA 1 26 LEU MD2 1.807 . 2.215 2.152 2.108 2.209 . 0 0 "[ . 1]" 1
105 1 26 LEU MD2 1 26 LEU HG 1.926 . 2.390 2.131 2.126 2.136 . 0 0 "[ . 1]" 1
106 1 27 ILE HA 1 27 ILE HG13 2.673 . 3.566 3.890 3.876 3.911 0.345 3 0 "[ . 1]" 1
107 1 27 ILE H 1 27 ILE HA 2.687 . 3.589 2.913 2.904 2.922 . 0 0 "[ . 1]" 1
108 1 27 ILE HA 1 28 PHE H 2.088 . 2.633 2.145 2.125 2.164 . 0 0 "[ . 1]" 1
109 1 27 ILE H 1 27 ILE HB 2.368 . 3.069 2.689 2.648 2.740 . 0 0 "[ . 1]" 1
110 1 15 VAL MG2 1 27 ILE MG 2.353 . 3.045 2.640 2.330 2.865 . 0 0 "[ . 1]" 1
111 1 20 ARG HG3 1 27 ILE MG 1.994 . 2.491 2.058 1.950 2.364 . 0 0 "[ . 1]" 1
112 1 27 ILE HB 1 27 ILE MG 1.838 . 2.260 2.113 2.107 2.121 . 0 0 "[ . 1]" 1
113 1 27 ILE HA 1 27 ILE MG 2.064 . 2.596 2.216 2.190 2.237 . 0 0 "[ . 1]" 1
114 1 27 ILE H 1 27 ILE MG 2.775 . 3.737 3.768 3.759 3.781 0.044 1 0 "[ . 1]" 1
115 1 27 ILE MG 1 28 PHE H 2.452 . 3.231 2.776 2.664 2.892 . 0 0 "[ . 1]" 1
116 1 27 ILE HB 1 27 ILE MD 2.557 . 3.351 3.244 3.240 3.250 . 0 0 "[ . 1]" 1
117 1 28 PHE HA 1 28 PHE HB2 2.395 . 3.112 2.534 2.522 2.546 . 0 0 "[ . 1]" 1
118 1 28 PHE HA 1 28 PHE QD 2.741 . 3.680 3.672 3.664 3.683 0.003 5 0 "[ . 1]" 1
119 1 28 PHE H 1 28 PHE HA 2.466 . 3.226 2.771 2.758 2.780 . 0 0 "[ . 1]" 1
120 1 28 PHE H 1 28 PHE HB3 2.703 . 3.616 3.540 3.512 3.568 . 0 0 "[ . 1]" 1
121 1 30 ASN HA 1 30 ASN HB3 2.064 . 2.596 2.420 2.353 2.547 . 0 0 "[ . 1]" 1
122 1 30 ASN H 1 30 ASN HA 2.216 . 2.830 2.757 2.707 2.801 . 0 0 "[ . 1]" 1
123 1 30 ASN H 1 30 ASN HB2 2.481 . 3.251 3.561 3.496 3.636 0.385 1 0 "[ . 1]" 1
124 1 31 SER HA 1 32 CYS H 2.788 . 3.760 3.450 3.377 3.508 . 0 0 "[ . 1]" 1
125 1 32 CYS HA 1 32 CYS HB2 2.259 . 2.897 2.510 2.474 2.531 . 0 0 "[ . 1]" 1
126 1 32 CYS H 1 32 CYS HB3 2.696 . 3.605 3.156 3.067 3.239 . 0 0 "[ . 1]" 1
127 1 33 PHE HA 1 34 CYS H 2.081 . 2.622 1.972 1.906 2.017 . 0 0 "[ . 1]" 1
128 1 33 PHE HB3 1 33 PHE HD1 2.526 . 3.324 2.886 2.822 2.960 . 0 0 "[ . 1]" 1
129 1 34 CYS HA 1 34 CYS HB2 2.303 . 2.966 3.042 3.031 3.050 0.084 3 0 "[ . 1]" 1
130 1 34 CYS HA 1 34 CYS HB3 2.345 . 3.032 2.386 2.366 2.424 . 0 0 "[ . 1]" 1
131 1 34 CYS H 1 34 CYS HA 2.637 . 3.506 2.912 2.879 2.926 . 0 0 "[ . 1]" 1
132 1 34 CYS HA 1 42 LEU H 2.383 . 3.093 2.510 2.311 2.677 . 0 0 "[ . 1]" 1
133 1 34 CYS HA 1 35 CYS H 2.119 . 2.680 2.465 2.413 2.513 . 0 0 "[ . 1]" 1
134 1 34 CYS HB3 1 39 HIS HA 2.403 . 3.125 2.775 2.424 2.962 . 0 0 "[ . 1]" 1
135 1 34 CYS H 1 34 CYS HB2 2.698 . 3.608 2.622 2.503 2.671 . 0 0 "[ . 1]" 1
136 1 35 CYS HA 1 35 CYS HB2 2.481 . 3.250 2.308 2.281 2.353 . 0 0 "[ . 1]" 1
137 1 35 CYS HA 1 42 LEU QD 2.551 . 3.365 2.333 2.144 2.464 . 0 0 "[ . 1]" 1
138 1 35 CYS HA 1 36 LYS H 2.091 . 2.637 2.028 1.935 2.105 . 0 0 "[ . 1]" 1
139 1 35 CYS HB3 1 40 THR H 2.152 . 2.731 2.677 2.513 2.777 0.046 8 0 "[ . 1]" 1
140 1 35 CYS HB2 1 36 LYS H 2.750 . 3.695 3.773 3.753 3.792 0.097 10 0 "[ . 1]" 1
141 1 36 LYS HA 1 36 LYS HG3 2.251 . 2.884 2.764 2.540 2.941 0.057 10 0 "[ . 1]" 1
142 1 36 LYS HA 1 36 LYS HB3 2.187 . 2.785 2.964 2.956 2.969 0.184 10 0 "[ . 1]" 1
143 1 36 LYS HA 1 36 LYS HE2 2.245 . 2.875 2.731 1.795 3.021 0.146 8 0 "[ . 1]" 1
144 1 36 LYS H 1 36 LYS HA 2.422 . 3.155 2.858 2.816 2.905 . 0 0 "[ . 1]" 1
145 1 36 LYS HA 1 36 LYS HB2 2.251 . 2.884 2.565 2.498 2.641 . 0 0 "[ . 1]" 1
146 1 37 HIS HA 1 37 HIS HB2 1.999 . 2.499 2.524 2.514 2.544 0.045 3 0 "[ . 1]" 1
147 1 37 HIS HA 1 38 CYS H 2.718 . 3.641 3.543 3.507 3.571 . 0 0 "[ . 1]" 1
148 1 37 HIS H 1 37 HIS HA 2.447 . 3.195 2.909 2.878 2.931 . 0 0 "[ . 1]" 1
149 1 37 HIS QB 1 55 TYR QE 2.630 . 3.494 3.328 3.192 3.506 0.012 8 0 "[ . 1]" 1
150 1 37 HIS H 1 37 HIS QB 2.330 . 3.009 2.368 2.298 2.443 . 0 0 "[ . 1]" 1
151 1 38 CYS HA 1 38 CYS HB3 2.185 . 2.782 2.431 2.409 2.445 . 0 0 "[ . 1]" 1
152 1 38 CYS HA 1 38 CYS HB2 2.112 . 2.669 2.410 2.389 2.438 . 0 0 "[ . 1]" 1
153 1 38 CYS H 1 38 CYS HA 2.370 . 3.072 2.866 2.829 2.893 . 0 0 "[ . 1]" 1
154 1 38 CYS H 1 38 CYS HB3 2.590 . 3.429 3.012 2.969 3.089 . 0 0 "[ . 1]" 1
155 1 39 HIS HA 1 39 HIS HB2 2.132 . 2.700 2.501 2.456 2.594 . 0 0 "[ . 1]" 1
156 1 39 HIS HA 1 40 THR H 1.961 . 2.442 2.379 2.274 2.467 0.025 9 0 "[ . 1]" 1
157 1 39 HIS QB 1 40 THR H 2.828 . 3.828 3.882 3.866 3.915 0.087 10 0 "[ . 1]" 1
158 1 40 THR H 1 40 THR HB 2.138 . 2.709 2.524 1.984 2.751 0.042 2 0 "[ . 1]" 1
159 1 41 LYS HA 1 41 LYS HB2 2.052 . 2.578 2.578 2.541 2.654 0.076 9 0 "[ . 1]" 1
160 1 21 LEU HB3 1 30 ASN HA 2.496 . 3.275 3.046 2.843 3.246 . 0 0 "[ . 1]" 1
161 1 21 LEU MD1 1 30 ASN HA 2.262 . 2.902 2.081 1.978 2.176 . 0 0 "[ . 1]" 1
162 1 41 LYS HA 1 41 LYS HD2 2.432 . 3.255 2.885 2.070 3.346 0.091 9 0 "[ . 1]" 1
163 1 41 LYS HA 1 42 LEU H 2.007 . 2.510 2.120 1.962 2.233 . 0 0 "[ . 1]" 1
164 1 42 LEU HA 1 42 LEU HB2 2.254 . 2.889 2.474 2.460 2.488 . 0 0 "[ . 1]" 1
165 1 42 LEU HA 1 42 LEU HB3 2.625 . 3.486 2.340 2.311 2.363 . 0 0 "[ . 1]" 1
166 1 42 LEU HB2 1 42 LEU QD 2.259 . 2.897 2.167 2.147 2.193 . 0 0 "[ . 1]" 1
167 1 42 LEU QD 1 54 PHE HB3 2.419 . 3.151 2.604 2.501 2.677 . 0 0 "[ . 1]" 1
168 1 42 LEU QD 1 56 CYS HA . . 2.525 1.882 1.870 1.893 . 0 0 "[ . 1]" 1
169 1 42 LEU MD1 1 42 LEU MD2 1.940 . 2.411 1.978 1.933 2.006 . 0 0 "[ . 1]" 1
170 1 42 LEU QD 1 56 CYS QB 1.934 . 2.401 2.120 2.063 2.168 . 0 0 "[ . 1]" 1
171 1 35 CYS H 1 42 LEU QD 2.504 . 3.288 2.506 2.327 2.606 . 0 0 "[ . 1]" 1
172 1 42 LEU QD 1 57 LYS H 2.812 . 3.800 3.654 3.622 3.711 . 0 0 "[ . 1]" 1
173 1 42 LEU QD 1 56 CYS H 2.486 . 3.259 2.994 2.949 3.074 . 0 0 "[ . 1]" 1
174 1 44 LEU HA 1 44 LEU HB2 2.237 . 2.863 2.732 2.651 2.796 . 0 0 "[ . 1]" 1
175 1 44 LEU HA 1 44 LEU HB3 2.221 . 2.838 2.866 2.816 2.900 0.062 2 0 "[ . 1]" 1
176 1 44 LEU HB2 1 44 LEU MD1 2.638 . 3.521 3.186 3.143 3.222 . 0 0 "[ . 1]" 1
177 1 44 LEU MD2 1 44 LEU HG 2.007 . 2.510 2.133 2.106 2.161 . 0 0 "[ . 1]" 1
178 1 44 LEU HA 1 44 LEU MD2 1.901 . 2.353 1.922 1.865 1.974 . 0 0 "[ . 1]" 1
179 1 47 TYR HA 1 47 TYR HB3 2.165 . 2.751 2.445 2.420 2.472 . 0 0 "[ . 1]" 1
180 1 47 TYR HA 1 47 TYR HB2 2.134 . 2.703 2.453 2.422 2.479 . 0 0 "[ . 1]" 1
181 1 47 TYR H 1 47 TYR HA 2.603 . 3.450 2.880 2.869 2.893 . 0 0 "[ . 1]" 1
182 1 47 TYR HA 1 57 LYS H 2.753 . 3.701 3.744 3.701 3.772 0.071 6 0 "[ . 1]" 1
183 1 47 TYR HA 1 48 ALA H 2.088 . 2.633 2.350 2.318 2.394 . 0 0 "[ . 1]" 1
184 1 48 ALA HA 1 49 ALA H 1.941 . 2.412 2.205 2.138 2.241 . 0 0 "[ . 1]" 1
185 1 48 ALA H 1 48 ALA HA 2.455 . 3.208 2.907 2.892 2.922 . 0 0 "[ . 1]" 1
186 1 49 ALA H 1 49 ALA HA 2.522 . 3.317 2.917 2.901 2.933 . 0 0 "[ . 1]" 1
187 1 49 ALA HA 1 50 LEU H 1.944 . 2.417 2.171 2.108 2.217 . 0 0 "[ . 1]" 1
188 1 49 ALA HA 1 49 ALA MB 1.935 . 2.403 2.113 2.098 2.126 . 0 0 "[ . 1]" 1
189 1 49 ALA H 1 49 ALA MB 2.034 . 2.551 2.468 2.371 2.560 0.009 10 0 "[ . 1]" 1
190 1 50 LEU HA 1 50 LEU HB3 2.316 . 2.987 3.050 3.026 3.077 0.090 9 0 "[ . 1]" 1
191 1 50 LEU MD1 1 64 PHE QD 2.689 . 3.593 3.640 3.620 3.652 0.059 8 0 "[ . 1]" 1
192 1 51 HIS HA 1 51 HIS HB2 2.081 . 2.622 2.594 2.573 2.608 . 0 0 "[ . 1]" 1
193 1 52 GLY HA2 1 53 GLU H 2.755 . 3.703 3.623 3.591 3.663 . 0 0 "[ . 1]" 1
194 1 52 GLY H 1 52 GLY HA2 2.296 . 2.955 2.351 2.333 2.369 . 0 0 "[ . 1]" 1
195 1 53 GLU HA 1 53 GLU HG3 2.330 . 3.009 3.048 3.014 3.079 0.070 3 0 "[ . 1]" 1
196 1 53 GLU HA 1 53 GLU HB3 2.299 . 2.960 2.373 2.363 2.389 . 0 0 "[ . 1]" 1
197 1 53 GLU H 1 53 GLU HA 2.831 . 3.833 2.916 2.880 2.942 . 0 0 "[ . 1]" 1
198 1 53 GLU HA 1 54 PHE H 2.201 . 2.807 2.223 2.173 2.254 . 0 0 "[ . 1]" 1
199 1 53 GLU HA 1 53 GLU HG2 2.654 . 3.534 2.582 2.483 2.654 . 0 0 "[ . 1]" 1
200 1 53 GLU HB3 1 53 GLU HG2 2.393 . 3.109 2.349 2.330 2.374 . 0 0 "[ . 1]" 1
201 1 54 PHE HA 1 54 PHE HD1 2.881 . 3.851 3.873 3.145 4.052 0.201 1 0 "[ . 1]" 1
202 1 54 PHE HA 1 55 TYR H 2.093 . 2.640 2.228 2.195 2.278 . 0 0 "[ . 1]" 1
203 1 54 PHE H 1 54 PHE HB3 2.661 . 3.546 3.604 3.586 3.616 0.070 2 0 "[ . 1]" 1
204 1 54 PHE HB3 1 55 TYR H 2.859 . 3.880 3.221 3.021 3.463 . 0 0 "[ . 1]" 1
205 1 55 TYR HA 1 55 TYR HB3 2.296 . 2.955 2.970 2.949 2.986 0.031 8 0 "[ . 1]" 1
206 1 55 TYR HA 1 55 TYR HB2 2.532 . 3.333 2.690 2.675 2.705 . 0 0 "[ . 1]" 1
207 1 55 TYR H 1 55 TYR HB2 2.607 . 3.457 2.406 2.312 2.481 . 0 0 "[ . 1]" 1
208 1 56 CYS HA 1 56 CYS QB 2.178 . 2.771 2.201 2.188 2.213 . 0 0 "[ . 1]" 1
209 1 56 CYS HA 1 57 LYS H 2.152 . 2.731 2.353 2.309 2.397 . 0 0 "[ . 1]" 1
210 1 56 CYS H 1 56 CYS HA 2.805 . 3.789 2.871 2.854 2.894 . 0 0 "[ . 1]" 1
211 1 56 CYS QB 1 58 PRO HD2 2.667 . 3.556 2.138 2.104 2.178 . 0 0 "[ . 1]" 1
212 1 56 CYS QB 1 57 LYS H 2.615 . 3.470 2.706 2.583 2.849 . 0 0 "[ . 1]" 1
213 1 56 CYS H 1 56 CYS QB 2.951 . 3.419 2.670 2.632 2.701 . 0 0 "[ . 1]" 1
214 1 57 LYS HA 1 57 LYS HG3 2.682 . 3.581 3.034 2.899 3.137 . 0 0 "[ . 1]" 1
215 1 57 LYS H 1 57 LYS HA 2.444 . 3.191 2.728 2.659 2.759 . 0 0 "[ . 1]" 1
216 1 57 LYS HA 1 60 PHE H 2.749 . 3.693 3.519 3.278 3.683 . 0 0 "[ . 1]" 1
217 1 57 LYS H 1 57 LYS QB 2.378 . 3.085 2.511 2.431 2.623 . 0 0 "[ . 1]" 1
218 1 58 PRO HB2 1 59 HIS H 2.868 . 3.896 2.373 2.311 2.464 . 0 0 "[ . 1]" 1
219 1 58 PRO HA 1 58 PRO HB3 2.462 . 3.220 2.297 2.265 2.309 . 0 0 "[ . 1]" 1
220 1 58 PRO HD3 1 58 PRO HG3 2.043 . 2.565 2.281 2.270 2.295 . 0 0 "[ . 1]" 1
221 1 58 PRO HD2 1 58 PRO HG3 2.245 . 2.875 2.955 2.949 2.968 0.093 4 0 "[ . 1]" 1
222 1 58 PRO HD3 1 58 PRO HG2 2.412 . 3.139 2.666 2.653 2.679 . 0 0 "[ . 1]" 1
223 1 58 PRO HD2 1 58 PRO HG2 2.433 . 3.173 2.279 2.270 2.314 . 0 0 "[ . 1]" 1
224 1 57 LYS H 1 58 PRO HD3 2.511 . 3.299 2.919 2.856 3.043 . 0 0 "[ . 1]" 1
225 1 59 HIS HA 1 59 HIS HB2 2.513 . 3.303 3.002 2.978 3.013 . 0 0 "[ . 1]" 1
226 1 59 HIS HA 1 62 GLN H 2.680 . 3.578 3.117 3.028 3.204 . 0 0 "[ . 1]" 1
227 1 59 HIS H 1 59 HIS HA 2.762 . 3.715 2.850 2.838 2.867 . 0 0 "[ . 1]" 1
228 1 59 HIS H 1 59 HIS HB3 2.764 . 3.719 3.652 3.630 3.667 . 0 0 "[ . 1]" 1
229 1 60 PHE HA 1 60 PHE HB2 2.313 . 2.982 2.592 2.562 2.627 . 0 0 "[ . 1]" 1
230 1 60 PHE HA 1 60 PHE HB3 2.500 . 3.281 3.002 2.993 3.009 . 0 0 "[ . 1]" 1
231 1 60 PHE HA 1 64 PHE HB2 2.760 . 3.712 2.765 2.615 3.019 . 0 0 "[ . 1]" 1
232 1 60 PHE H 1 60 PHE HA 2.537 . 3.342 2.821 2.808 2.848 . 0 0 "[ . 1]" 1
233 1 60 PHE HA 1 63 LEU H 3.200 2.049 4.351 3.991 3.848 4.219 . 0 0 "[ . 1]" 1
234 1 61 GLN HA 1 61 GLN HB2 2.523 . 3.319 3.000 2.987 3.008 . 0 0 "[ . 1]" 1
235 1 61 GLN HB2 1 62 GLN H 2.756 . 3.705 2.660 2.489 2.807 . 0 0 "[ . 1]" 1
236 1 61 GLN HB2 1 61 GLN QG 2.156 . 2.737 2.339 2.278 2.393 . 0 0 "[ . 1]" 1
237 1 61 GLN HB3 1 61 GLN QG 2.403 . 3.125 2.320 2.254 2.374 . 0 0 "[ . 1]" 1
238 1 61 GLN H 1 61 GLN QG 2.638 . 3.508 2.322 2.252 2.476 . 0 0 "[ . 1]" 1
239 1 62 GLN HA 1 62 GLN HB3 2.180 . 2.774 2.464 2.411 2.492 . 0 0 "[ . 1]" 1
240 1 62 GLN H 1 62 GLN HA 2.254 . 2.889 2.820 2.804 2.838 . 0 0 "[ . 1]" 1
241 1 62 GLN H 1 62 GLN HB3 2.556 . 3.372 3.484 3.472 3.492 0.120 3 0 "[ . 1]" 1
242 1 61 GLN QG 1 68 GLY H 2.841 . 3.850 3.287 2.282 3.695 . 0 0 "[ . 1]" 1
243 1 63 LEU HA 1 63 LEU HG 2.408 . 3.133 2.722 2.665 2.788 . 0 0 "[ . 1]" 1
244 1 63 LEU HA 1 63 LEU MD2 1.852 . 2.281 2.193 2.129 2.245 . 0 0 "[ . 1]" 1
245 1 63 LEU H 1 63 LEU HA 2.414 . 3.142 2.850 2.838 2.860 . 0 0 "[ . 1]" 1
246 1 63 LEU HA 1 64 PHE H 2.765 . 3.721 3.583 3.560 3.626 . 0 0 "[ . 1]" 1
247 1 63 LEU HA 1 63 LEU HB2 2.408 . 3.133 2.955 2.916 2.971 . 0 0 "[ . 1]" 1
248 1 63 LEU HB2 1 63 LEU HG 2.729 . 3.660 2.599 2.578 2.626 . 0 0 "[ . 1]" 1
249 1 63 LEU H 1 63 LEU HB2 2.646 . 3.521 2.258 2.196 2.285 . 0 0 "[ . 1]" 1
250 1 63 LEU H 1 63 LEU HB3 2.575 . 3.404 3.521 3.500 3.530 0.126 5 0 "[ . 1]" 1
251 1 63 LEU MD2 1 63 LEU HG 1.968 . 2.452 2.127 2.117 2.142 . 0 0 "[ . 1]" 1
252 1 50 LEU MD2 1 64 PHE HB2 3.137 2.031 4.243 4.233 4.006 4.315 0.072 8 0 "[ . 1]" 1
253 1 64 PHE HB3 1 64 PHE HD1 2.890 . 3.804 3.394 3.229 3.502 . 0 0 "[ . 1]" 1
254 1 64 PHE H 1 64 PHE HB2 2.421 . 3.154 2.290 2.257 2.337 . 0 0 "[ . 1]" 1
255 1 64 PHE HA 1 64 PHE HB3 2.219 . 2.834 2.657 2.603 2.680 . 0 0 "[ . 1]" 1
256 1 64 PHE H 1 64 PHE HA 2.369 . 3.071 2.929 2.912 2.960 . 0 0 "[ . 1]" 1
257 1 32 CYS H 1 32 CYS HA 2.507 . 3.293 2.922 2.916 2.934 . 0 0 "[ . 1]" 1
258 1 4 VAL HA 1 5 LYS H 2.658 . 3.541 2.465 2.083 3.316 . 0 0 "[ . 1]" 1
259 1 4 VAL MG1 1 5 LYS H 3.833 . 5.669 3.683 2.022 4.264 . 0 0 "[ . 1]" 1
260 1 5 LYS H 1 5 LYS HB3 3.297 . 4.655 3.294 2.482 3.797 . 0 0 "[ . 1]" 1
261 1 5 LYS H 1 6 GLU HG3 3.970 . 5.940 5.478 4.573 6.099 0.159 5 0 "[ . 1]" 1
262 1 5 LYS HA 1 6 GLU H 2.142 . 2.715 2.305 1.968 2.785 0.070 8 0 "[ . 1]" 1
263 1 6 GLU H 1 6 GLU HB2 2.824 . 3.821 2.431 2.301 2.539 . 0 0 "[ . 1]" 1
264 1 6 GLU H 1 6 GLU HB3 2.851 . 3.867 3.590 3.518 3.640 . 0 0 "[ . 1]" 1
265 1 6 GLU H 1 6 GLU HG3 3.202 . 4.484 3.538 2.548 3.883 . 0 0 "[ . 1]" 1
266 1 6 GLU H 1 6 GLU HG2 3.121 . 4.339 2.496 2.295 2.999 . 0 0 "[ . 1]" 1
267 1 6 GLU H 1 15 VAL HB 3.667 . 5.347 4.376 3.577 5.277 . 0 0 "[ . 1]" 1
268 1 6 GLU H 1 14 THR MG 3.778 . 5.562 3.221 2.618 3.717 . 0 0 "[ . 1]" 1
269 1 6 GLU H 1 7 THR H 3.472 . 4.979 4.466 4.301 4.593 . 0 0 "[ . 1]" 1
270 1 6 GLU HA 1 7 THR H 2.106 . 2.660 2.274 2.120 2.421 . 0 0 "[ . 1]" 1
271 1 7 THR H 1 7 THR HB 2.809 . 3.796 3.131 2.968 3.316 . 0 0 "[ . 1]" 1
272 1 7 THR H 1 7 THR MG 3.123 . 4.342 3.835 3.774 3.894 . 0 0 "[ . 1]" 1
273 1 6 GLU HB2 1 7 THR H 2.957 . 4.050 3.872 3.659 4.051 0.001 9 0 "[ . 1]" 1
274 1 6 GLU HB3 1 7 THR H 3.223 . 4.521 2.935 2.680 3.204 . 0 0 "[ . 1]" 1
275 1 6 GLU HG3 1 7 THR H 3.615 2.058 5.172 5.208 4.970 5.305 0.133 2 0 "[ . 1]" 1
276 1 6 GLU HG2 1 7 THR H 3.676 . 5.365 4.936 4.496 5.153 . 0 0 "[ . 1]" 1
277 1 8 CYS H 1 13 LYS H 2.771 . 3.731 3.125 3.051 3.299 . 0 0 "[ . 1]" 1
278 1 8 CYS H 1 29 HIS HE1 3.790 . 5.585 3.838 3.713 3.937 . 0 0 "[ . 1]" 1
279 1 8 CYS H 1 28 PHE HA 4.068 . 6.136 4.725 4.586 4.859 . 0 0 "[ . 1]" 1
280 1 8 CYS H 1 8 CYS HA 2.544 . 3.353 2.862 2.837 2.881 . 0 0 "[ . 1]" 1
281 1 8 CYS H 1 8 CYS HB2 2.696 . 3.605 3.007 2.944 3.049 . 0 0 "[ . 1]" 1
282 1 8 CYS H 1 15 VAL HB 3.839 . 5.681 5.652 5.559 5.710 0.029 1 0 "[ . 1]" 1
283 1 7 THR MG 1 8 CYS H 3.039 . 4.193 2.291 2.021 2.548 . 0 0 "[ . 1]" 1
284 1 8 CYS H 1 27 ILE MG 3.915 . 5.831 5.706 5.422 5.855 0.024 4 0 "[ . 1]" 1
285 1 9 ALA H 1 29 HIS H 3.772 . 5.551 5.074 5.023 5.186 . 0 0 "[ . 1]" 1
286 1 9 ALA H 1 13 LYS H 3.908 . 5.817 5.494 5.361 5.617 . 0 0 "[ . 1]" 1
287 1 9 ALA H 1 27 ILE H 3.655 . 5.325 4.394 4.117 4.629 . 0 0 "[ . 1]" 1
288 1 9 ALA H 1 28 PHE QD 3.802 . 5.609 2.144 1.972 2.309 0.023 2 0 "[ . 1]" 1
289 1 9 ALA H 1 28 PHE HA 2.868 . 3.896 3.813 3.609 3.931 0.035 7 0 "[ . 1]" 1
290 1 9 ALA H 1 9 ALA HA 2.344 . 3.031 2.925 2.910 2.938 . 0 0 "[ . 1]" 1
291 1 8 CYS HB2 1 9 ALA H 3.442 . 4.923 3.650 3.570 3.749 . 0 0 "[ . 1]" 1
292 1 9 ALA H 1 10 ALA MB 4.039 . 6.078 3.895 3.825 3.992 . 0 0 "[ . 1]" 1
293 1 9 ALA H 1 27 ILE HB 4.215 . 6.436 5.011 4.601 5.325 . 0 0 "[ . 1]" 1
294 1 9 ALA H 1 9 ALA MB 2.418 . 3.149 2.321 2.288 2.345 . 0 0 "[ . 1]" 1
295 1 8 CYS HB3 1 9 ALA H 3.655 . 5.325 4.189 4.136 4.239 . 0 0 "[ . 1]" 1
296 1 9 ALA H 1 15 VAL MG2 3.472 . 4.979 4.392 4.343 4.448 . 0 0 "[ . 1]" 1
297 1 9 ALA H 1 10 ALA H 2.722 . 3.648 2.286 2.188 2.374 . 0 0 "[ . 1]" 1
298 1 10 ALA H 1 28 PHE QE 3.166 . 4.419 4.181 3.961 4.350 . 0 0 "[ . 1]" 1
299 1 10 ALA H 1 28 PHE HA 3.551 . 5.128 4.713 4.455 4.898 . 0 0 "[ . 1]" 1
300 1 10 ALA H 1 32 CYS HB2 3.710 . 5.431 5.496 5.456 5.518 0.087 1 0 "[ . 1]" 1
301 1 8 CYS HB3 1 10 ALA H 3.278 . 4.621 4.392 4.282 4.602 . 0 0 "[ . 1]" 1
302 1 10 ALA H 1 28 PHE HB3 3.582 . 5.186 2.751 2.516 2.916 . 0 0 "[ . 1]" 1
303 1 9 ALA MB 1 10 ALA H 2.889 . 3.932 3.081 2.873 3.196 . 0 0 "[ . 1]" 1
304 1 11 CYS H 1 11 CYS HA 2.752 . 3.699 2.884 2.844 2.917 . 0 0 "[ . 1]" 1
305 1 11 CYS H 1 12 GLN HA 2.926 . 3.996 3.814 3.686 3.853 . 0 0 "[ . 1]" 1
306 1 11 CYS H 1 12 GLN HG3 3.190 . 4.462 3.852 3.590 3.943 . 0 0 "[ . 1]" 1
307 1 9 ALA MB 1 11 CYS H 3.772 . 5.551 4.642 4.533 4.775 . 0 0 "[ . 1]" 1
308 1 10 ALA H 1 11 CYS H 2.355 . 3.048 2.199 2.070 2.304 . 0 0 "[ . 1]" 1
309 1 9 ALA H 1 11 CYS H 3.372 . 4.794 4.010 3.905 4.090 . 0 0 "[ . 1]" 1
310 1 9 ALA H 1 12 GLN H 3.826 . 5.656 4.219 4.040 4.362 . 0 0 "[ . 1]" 1
311 1 10 ALA H 1 12 GLN H 3.224 . 4.523 3.179 2.985 3.393 . 0 0 "[ . 1]" 1
312 1 12 GLN H 1 29 HIS HE1 3.710 . 5.431 5.351 5.181 5.433 0.002 10 0 "[ . 1]" 1
313 1 12 GLN H 1 12 GLN HA 2.101 . 2.653 2.166 2.127 2.198 . 0 0 "[ . 1]" 1
314 1 11 CYS HB3 1 12 GLN H 4.053 . 6.107 4.033 3.882 4.142 . 0 0 "[ . 1]" 1
315 1 12 GLN H 1 12 GLN HB2 3.068 . 4.244 3.423 3.363 3.463 . 0 0 "[ . 1]" 1
316 1 12 GLN H 1 12 GLN HB3 3.113 2.024 4.202 3.875 3.838 3.942 . 0 0 "[ . 1]" 1
317 1 12 GLN H 1 12 GLN HG3 2.696 . 3.605 2.419 2.298 2.511 . 0 0 "[ . 1]" 1
318 1 12 GLN H 1 12 GLN HG2 2.675 . 3.570 3.369 3.215 3.511 . 0 0 "[ . 1]" 1
319 1 9 ALA MB 1 12 GLN H 3.244 . 4.560 4.629 4.603 4.657 0.097 6 0 "[ . 1]" 1
320 1 13 LYS H 1 14 THR H 3.590 . 5.201 4.415 4.378 4.477 . 0 0 "[ . 1]" 1
321 1 13 LYS H 1 29 HIS HE1 3.107 . 4.314 2.966 2.858 3.043 . 0 0 "[ . 1]" 1
322 1 13 LYS H 1 13 LYS HA 2.737 . 3.673 2.936 2.926 2.944 . 0 0 "[ . 1]" 1
323 1 12 GLN HA 1 13 LYS H 2.707 . 3.623 2.626 2.518 2.751 . 0 0 "[ . 1]" 1
324 1 7 THR HB 1 13 LYS H 3.993 2.188 5.798 5.855 5.837 5.879 0.081 7 0 "[ . 1]" 1
325 1 8 CYS HB3 1 13 LYS H 2.802 . 3.783 2.126 2.027 2.219 . 0 0 "[ . 1]" 1
326 1 13 LYS H 1 13 LYS HE3 3.978 . 5.956 5.592 4.981 6.182 0.226 7 0 "[ . 1]" 1
327 1 12 GLN HB2 1 13 LYS H 3.553 . 5.131 4.310 4.221 4.387 . 0 0 "[ . 1]" 1
328 1 12 GLN HB3 1 13 LYS H 3.342 . 4.738 4.275 4.236 4.336 . 0 0 "[ . 1]" 1
329 1 13 LYS H 1 13 LYS HB2 2.459 . 3.215 2.516 2.360 2.579 . 0 0 "[ . 1]" 1
330 1 13 LYS H 1 13 LYS HG3 2.956 . 4.048 4.081 3.968 4.115 0.067 10 0 "[ . 1]" 1
331 1 13 LYS H 1 13 LYS HG2 2.768 . 3.726 2.818 2.779 2.882 . 0 0 "[ . 1]" 1
332 1 13 LYS H 1 13 LYS HD2 2.864 . 3.889 3.922 3.826 3.982 0.093 8 0 "[ . 1]" 1
333 1 7 THR MG 1 13 LYS H 3.683 . 5.379 3.795 3.533 4.046 . 0 0 "[ . 1]" 1
334 1 13 LYS H 1 15 VAL MG2 4.049 . 6.098 4.338 4.215 4.490 . 0 0 "[ . 1]" 1
335 1 14 THR H 1 15 VAL H 3.340 . 4.734 4.496 4.448 4.535 . 0 0 "[ . 1]" 1
336 1 14 THR H 1 29 HIS HE1 4.168 . 6.339 4.243 4.113 4.322 . 0 0 "[ . 1]" 1
337 1 13 LYS HA 1 14 THR H 2.254 . 2.889 2.329 2.302 2.372 . 0 0 "[ . 1]" 1
338 1 14 THR H 1 14 THR HA 2.749 . 3.693 2.801 2.772 2.833 . 0 0 "[ . 1]" 1
339 1 14 THR H 1 14 THR HB 2.336 . 3.018 2.701 2.627 2.782 . 0 0 "[ . 1]" 1
340 1 13 LYS HB3 1 14 THR H 2.629 . 3.493 2.813 2.757 2.907 . 0 0 "[ . 1]" 1
341 1 14 THR HA 1 15 VAL H 2.096 . 2.645 2.126 2.080 2.172 . 0 0 "[ . 1]" 1
342 1 14 THR HB 1 15 VAL H 2.851 . 3.867 3.877 3.835 3.924 0.057 1 0 "[ . 1]" 1
343 1 13 LYS HB3 1 15 VAL H 3.978 . 5.956 5.943 5.854 6.005 0.049 4 0 "[ . 1]" 1
344 1 7 THR HA 1 15 VAL H 2.564 . 3.386 2.677 2.520 2.877 . 0 0 "[ . 1]" 1
345 1 13 LYS HA 1 15 VAL H 3.991 . 5.982 5.953 5.863 6.017 0.035 8 0 "[ . 1]" 1
346 1 15 VAL H 1 16 TYR H 3.683 . 5.379 4.443 4.395 4.500 . 0 0 "[ . 1]" 1
347 1 16 TYR H 1 16 TYR HD1 3.051 . 4.215 3.980 3.513 4.249 0.034 5 0 "[ . 1]" 1
348 1 16 TYR H 1 16 TYR HA 2.955 . 4.047 2.914 2.888 2.925 . 0 0 "[ . 1]" 1
349 1 16 TYR H 1 19 GLU HB3 3.114 . 4.326 4.335 4.166 4.395 0.069 8 0 "[ . 1]" 1
350 1 15 VAL HB 1 16 TYR H 3.843 . 5.689 3.554 3.437 3.685 . 0 0 "[ . 1]" 1
351 1 14 THR MG 1 16 TYR H 3.890 . 5.782 4.962 4.797 5.105 . 0 0 "[ . 1]" 1
352 1 15 VAL MG2 1 16 TYR H 3.302 . 4.665 4.258 4.190 4.315 . 0 0 "[ . 1]" 1
353 1 17 PRO HA 1 18 MET H 3.514 . 5.057 3.552 3.514 3.613 . 0 0 "[ . 1]" 1
354 1 16 TYR HB2 1 18 MET H 3.954 . 5.908 3.633 3.448 3.942 . 0 0 "[ . 1]" 1
355 1 18 MET H 1 18 MET HG2 3.458 . 4.953 4.427 4.394 4.476 . 0 0 "[ . 1]" 1
356 1 18 MET H 1 18 MET HG3 3.435 . 4.910 4.472 4.398 4.529 . 0 0 "[ . 1]" 1
357 1 18 MET H 1 18 MET HB2 2.670 . 3.561 2.556 2.441 2.658 . 0 0 "[ . 1]" 1
358 1 18 MET H 1 19 GLU HG3 3.207 . 4.492 4.247 3.975 4.529 0.037 8 0 "[ . 1]" 1
359 1 17 PRO HB2 1 18 MET H 3.301 . 4.663 2.559 2.479 2.659 . 0 0 "[ . 1]" 1
360 1 16 TYR H 1 19 GLU H 3.582 . 5.186 3.652 3.484 3.995 . 0 0 "[ . 1]" 1
361 1 19 GLU H 1 21 LEU H 3.915 . 5.831 5.882 5.863 5.912 0.081 3 0 "[ . 1]" 1
362 1 18 MET H 1 19 GLU H 2.688 . 3.591 2.637 2.568 2.753 . 0 0 "[ . 1]" 1
363 1 19 GLU H 1 20 ARG H 2.187 . 2.785 2.063 1.904 2.236 . 0 0 "[ . 1]" 1
364 1 19 GLU H 1 19 GLU HA 2.828 . 3.828 2.917 2.876 2.951 . 0 0 "[ . 1]" 1
365 1 17 PRO HA 1 19 GLU H 3.630 . 5.277 4.320 4.107 4.589 . 0 0 "[ . 1]" 1
366 1 19 GLU H 1 20 ARG HA 3.401 . 4.847 4.612 4.455 4.770 . 0 0 "[ . 1]" 1
367 1 16 TYR HB2 1 19 GLU H 4.012 . 6.024 3.567 3.451 3.707 . 0 0 "[ . 1]" 1
368 1 19 GLU H 1 19 GLU HG2 2.678 . 3.574 3.611 3.575 3.653 0.079 8 0 "[ . 1]" 1
369 1 19 GLU H 1 19 GLU HG3 2.616 . 3.471 2.533 2.332 2.820 . 0 0 "[ . 1]" 1
370 1 18 MET QB 1 19 GLU H 3.055 . 4.222 2.807 2.709 2.976 . 0 0 "[ . 1]" 1
371 1 15 VAL MG1 1 19 GLU H 3.660 . 5.334 3.606 3.512 3.848 . 0 0 "[ . 1]" 1
372 1 16 TYR H 1 20 ARG H 3.970 . 5.940 3.988 3.833 4.377 . 0 0 "[ . 1]" 1
373 1 20 ARG H 1 21 LEU H 3.254 . 4.578 4.146 4.096 4.223 . 0 0 "[ . 1]" 1
374 1 18 MET HA 1 20 ARG H 3.395 . 4.836 4.298 4.088 4.505 . 0 0 "[ . 1]" 1
375 1 20 ARG H 1 20 ARG HD2 3.876 . 5.754 4.839 4.701 4.981 . 0 0 "[ . 1]" 1
376 1 20 ARG H 1 20 ARG HD3 3.923 . 5.847 4.632 4.325 4.796 . 0 0 "[ . 1]" 1
377 1 19 GLU HB2 1 20 ARG H 3.351 . 4.754 3.132 2.991 3.367 . 0 0 "[ . 1]" 1
378 1 19 GLU HG3 1 20 ARG H 3.314 . 4.687 4.333 4.129 4.605 . 0 0 "[ . 1]" 1
379 1 19 GLU HB3 1 20 ARG H 3.271 . 4.608 4.063 4.009 4.183 . 0 0 "[ . 1]" 1
380 1 20 ARG H 1 20 ARG HB3 2.472 . 3.236 2.287 2.166 2.369 . 0 0 "[ . 1]" 1
381 1 20 ARG H 1 20 ARG HB2 2.501 . 3.283 2.865 2.765 2.957 . 0 0 "[ . 1]" 1
382 1 20 ARG H 1 20 ARG HG2 3.315 . 4.688 4.269 4.149 4.321 . 0 0 "[ . 1]" 1
383 1 20 ARG H 1 20 ARG HG3 3.394 . 4.834 4.606 4.573 4.650 . 0 0 "[ . 1]" 1
384 1 15 VAL MG1 1 20 ARG H 3.236 . 4.545 2.777 2.691 2.856 . 0 0 "[ . 1]" 1
385 1 21 LEU H 1 28 PHE HA 3.879 . 5.760 4.250 4.201 4.320 . 0 0 "[ . 1]" 1
386 1 21 LEU H 1 22 VAL HA 3.553 . 5.131 4.674 4.588 4.764 . 0 0 "[ . 1]" 1
387 1 21 LEU H 1 21 LEU HA 2.832 . 3.834 2.914 2.904 2.933 . 0 0 "[ . 1]" 1
388 1 21 LEU H 1 30 ASN HB3 4.228 . 6.463 4.741 4.523 4.884 . 0 0 "[ . 1]" 1
389 1 20 ARG HB2 1 21 LEU H 3.109 . 4.317 4.050 3.924 4.230 . 0 0 "[ . 1]" 1
390 1 20 ARG HB3 1 21 LEU H 3.140 . 4.373 4.420 4.405 4.436 0.063 6 0 "[ . 1]" 1
391 1 20 ARG HG2 1 21 LEU H 2.686 . 3.588 3.612 3.477 3.679 0.091 10 0 "[ . 1]" 1
392 1 21 LEU H 1 21 LEU HB3 2.498 . 3.278 2.344 2.296 2.394 . 0 0 "[ . 1]" 1
393 1 21 LEU H 1 21 LEU HB2 2.847 . 3.860 3.005 2.955 3.056 . 0 0 "[ . 1]" 1
394 1 21 LEU H 1 21 LEU MD2 3.770 . 5.546 3.772 3.697 3.842 . 0 0 "[ . 1]" 1
395 1 21 LEU H 1 21 LEU MD1 3.118 . 4.333 4.376 4.353 4.399 0.066 1 0 "[ . 1]" 1
396 1 15 VAL MG1 1 21 LEU H 2.795 . 3.772 2.946 2.849 3.020 . 0 0 "[ . 1]" 1
397 1 21 LEU H 1 22 VAL H 3.923 . 5.847 4.389 4.338 4.436 . 0 0 "[ . 1]" 1
398 1 22 VAL H 1 22 VAL HB 2.544 . 3.353 3.311 3.187 3.370 0.017 5 0 "[ . 1]" 1
399 1 21 LEU HG 1 22 VAL H 2.688 . 3.591 2.351 2.227 2.464 . 0 0 "[ . 1]" 1
400 1 21 LEU MD2 1 22 VAL H 3.178 . 4.440 2.575 2.399 2.691 . 0 0 "[ . 1]" 1
401 1 23 ALA H 1 28 PHE QD 3.464 . 4.964 4.091 3.972 4.267 . 0 0 "[ . 1]" 1
402 1 22 VAL HA 1 23 ALA H 2.301 . 2.963 2.095 2.062 2.123 . 0 0 "[ . 1]" 1
403 1 23 ALA H 1 23 ALA HA 2.795 . 3.772 2.958 2.950 2.964 . 0 0 "[ . 1]" 1
404 1 23 ALA H 1 27 ILE HA 2.781 . 3.748 3.798 3.763 3.841 0.093 3 0 "[ . 1]" 1
405 1 23 ALA H 1 26 LEU HB2 3.790 . 5.585 3.489 3.313 3.653 . 0 0 "[ . 1]" 1
406 1 22 VAL HB 1 23 ALA H 3.531 . 5.090 4.271 4.207 4.333 . 0 0 "[ . 1]" 1
407 1 23 ALA H 1 26 LEU MD1 4.209 . 6.424 5.006 4.859 5.146 . 0 0 "[ . 1]" 1
408 1 23 ALA H 1 23 ALA MB 2.710 . 3.628 2.471 2.437 2.522 . 0 0 "[ . 1]" 1
409 1 22 VAL MG2 1 23 ALA H 2.691 . 3.596 3.031 2.818 3.146 . 0 0 "[ . 1]" 1
410 1 21 LEU MD2 1 23 ALA H 4.049 . 6.098 2.689 2.514 2.895 . 0 0 "[ . 1]" 1
411 1 24 ASP H 1 25 LYS H 2.675 . 3.570 3.118 2.714 3.796 0.226 3 0 "[ . 1]" 1
412 1 23 ALA HA 1 24 ASP H 2.148 . 2.725 2.227 2.175 2.268 . 0 0 "[ . 1]" 1
413 1 24 ASP H 1 25 LYS HA 4.063 . 6.126 5.042 4.890 5.201 . 0 0 "[ . 1]" 1
414 1 24 ASP H 1 24 ASP HB3 3.125 . 4.346 3.650 3.452 3.755 . 0 0 "[ . 1]" 1
415 1 24 ASP H 1 24 ASP HB2 3.170 . 4.426 3.951 3.870 4.046 . 0 0 "[ . 1]" 1
416 1 24 ASP H 1 44 LEU MD2 3.574 . 5.171 5.105 4.867 5.267 0.096 9 0 "[ . 1]" 1
417 1 22 VAL MG2 1 24 ASP H 3.211 . 4.499 4.245 4.144 4.448 . 0 0 "[ . 1]" 1
418 1 23 ALA MB 1 24 ASP H 2.957 . 4.050 2.994 2.826 3.073 . 0 0 "[ . 1]" 1
419 1 24 ASP HA 1 25 LYS H 2.596 . 3.439 2.890 2.563 3.412 . 0 0 "[ . 1]" 1
420 1 25 LYS H 1 25 LYS HB3 2.912 . 3.972 3.551 3.197 4.062 0.090 1 0 "[ . 1]" 1
421 1 25 LYS H 1 25 LYS QD 3.790 . 5.585 4.823 2.417 5.339 . 0 0 "[ . 1]" 1
422 1 22 VAL MG2 1 25 LYS H 3.170 . 4.426 2.831 2.493 3.564 . 0 0 "[ . 1]" 1
423 1 25 LYS H 1 25 LYS HG3 3.482 2.195 4.769 4.455 3.641 4.791 0.022 2 0 "[ . 1]" 1
424 1 23 ALA H 1 26 LEU H 2.943 . 4.026 3.494 3.131 3.704 . 0 0 "[ . 1]" 1
425 1 26 LEU H 1 28 PHE QE 3.897 . 5.795 4.859 4.714 4.988 . 0 0 "[ . 1]" 1
426 1 24 ASP HA 1 26 LEU H 3.442 . 4.923 4.366 4.122 4.864 . 0 0 "[ . 1]" 1
427 1 25 LYS HA 1 26 LEU H 2.836 . 3.841 3.146 2.885 3.281 . 0 0 "[ . 1]" 1
428 1 24 ASP HB3 1 26 LEU H 3.700 . 5.412 4.825 4.494 5.446 0.034 6 0 "[ . 1]" 1
429 1 24 ASP HB2 1 26 LEU H 3.657 . 5.329 3.706 3.368 4.438 . 0 0 "[ . 1]" 1
430 1 26 LEU H 1 26 LEU HB2 2.540 . 3.347 2.432 2.372 2.472 . 0 0 "[ . 1]" 1
431 1 26 LEU H 1 26 LEU HG 2.710 . 3.628 2.440 2.225 2.695 . 0 0 "[ . 1]" 1
432 1 23 ALA MB 1 26 LEU H 3.713 . 5.436 4.143 3.883 4.268 . 0 0 "[ . 1]" 1
433 1 22 VAL MG2 1 26 LEU H 3.302 . 4.665 3.045 2.691 3.241 . 0 0 "[ . 1]" 1
434 1 26 LEU H 1 26 LEU MD1 3.152 . 4.394 3.661 3.552 3.818 . 0 0 "[ . 1]" 1
435 1 27 ILE H 1 28 PHE H 3.366 . 4.782 4.340 4.300 4.378 . 0 0 "[ . 1]" 1
436 1 26 LEU H 1 27 ILE H 3.923 . 5.847 4.513 4.402 4.587 . 0 0 "[ . 1]" 1
437 1 26 LEU HB2 1 27 ILE H 3.064 . 4.237 4.013 3.951 4.085 . 0 0 "[ . 1]" 1
438 1 27 ILE H 1 27 ILE HG12 2.917 . 3.980 2.248 2.200 2.302 . 0 0 "[ . 1]" 1
439 1 27 ILE H 1 27 ILE HG13 3.117 . 4.332 3.722 3.700 3.740 . 0 0 "[ . 1]" 1
440 1 27 ILE H 1 27 ILE MD 3.224 . 4.523 3.301 3.195 3.422 . 0 0 "[ . 1]" 1
441 1 22 VAL HA 1 28 PHE H 3.301 . 4.663 3.021 2.882 3.071 . 0 0 "[ . 1]" 1
442 1 28 PHE H 1 28 PHE HB2 3.143 . 4.378 4.066 4.045 4.086 . 0 0 "[ . 1]" 1
443 1 27 ILE HB 1 28 PHE H 3.557 . 5.139 4.094 4.025 4.195 . 0 0 "[ . 1]" 1
444 1 27 ILE MD 1 28 PHE H 2.962 . 4.059 4.074 4.060 4.088 0.029 6 0 "[ . 1]" 1
445 1 28 PHE H 1 29 HIS H 3.500 . 5.031 4.348 4.330 4.363 . 0 0 "[ . 1]" 1
446 1 29 HIS H 1 32 CYS H 3.446 . 4.930 4.745 4.659 4.899 . 0 0 "[ . 1]" 1
447 1 29 HIS H 1 29 HIS HD2 4.162 . 6.327 4.425 4.309 4.546 . 0 0 "[ . 1]" 1
448 1 28 PHE HA 1 29 HIS H 2.450 . 3.200 2.350 2.308 2.395 . 0 0 "[ . 1]" 1
449 1 8 CYS HA 1 29 HIS H 3.444 . 4.927 4.325 4.201 4.499 . 0 0 "[ . 1]" 1
450 1 29 HIS H 1 29 HIS HB2 2.961 . 4.057 2.564 2.543 2.593 . 0 0 "[ . 1]" 1
451 1 29 HIS H 1 29 HIS HB3 2.946 . 4.031 3.519 3.490 3.543 . 0 0 "[ . 1]" 1
452 1 28 PHE HB2 1 29 HIS H 2.613 . 3.467 2.132 2.062 2.234 . 0 0 "[ . 1]" 1
453 1 10 ALA MB 1 29 HIS H 4.247 . 6.502 4.368 4.139 4.684 . 0 0 "[ . 1]" 1
454 1 15 VAL MG1 1 29 HIS H 3.639 . 5.294 2.721 2.563 2.824 . 0 0 "[ . 1]" 1
455 1 15 VAL MG2 1 29 HIS H 3.238 . 4.549 3.151 2.974 3.268 . 0 0 "[ . 1]" 1
456 1 30 ASN H 1 31 SER H 3.346 . 4.745 2.717 2.656 2.820 . 0 0 "[ . 1]" 1
457 1 29 HIS H 1 30 ASN H 3.784 . 5.574 4.468 4.408 4.517 . 0 0 "[ . 1]" 1
458 1 29 HIS HD2 1 30 ASN H 4.234 . 6.475 5.001 4.910 5.102 . 0 0 "[ . 1]" 1
459 1 29 HIS HA 1 30 ASN H 2.365 . 3.064 2.144 2.096 2.200 . 0 0 "[ . 1]" 1
460 1 20 ARG HA 1 30 ASN H 3.410 . 4.864 4.708 4.422 4.903 0.039 10 0 "[ . 1]" 1
461 1 29 HIS HB2 1 30 ASN H 3.569 . 5.161 4.008 3.916 4.116 . 0 0 "[ . 1]" 1
462 1 29 HIS HB3 1 30 ASN H 3.203 . 4.486 3.222 3.105 3.392 . 0 0 "[ . 1]" 1
463 1 30 ASN H 1 30 ASN HB3 2.872 . 3.799 2.551 2.266 2.718 . 0 0 "[ . 1]" 1
464 1 19 GLU HB3 1 30 ASN H 3.169 . 4.424 3.302 2.915 3.545 . 0 0 "[ . 1]" 1
465 1 21 LEU HB2 1 30 ASN H 3.615 . 5.249 3.661 3.477 3.748 . 0 0 "[ . 1]" 1
466 1 15 VAL MG2 1 30 ASN H 4.140 . 6.282 6.026 5.728 6.161 . 0 0 "[ . 1]" 1
467 1 31 SER H 1 31 SER HB2 3.142 . 4.376 3.433 3.337 3.523 . 0 0 "[ . 1]" 1
468 1 29 HIS HB3 1 31 SER H 3.641 . 5.298 2.965 2.787 3.287 . 0 0 "[ . 1]" 1
469 1 30 ASN HB2 1 31 SER H 3.444 . 4.927 3.804 3.669 4.047 . 0 0 "[ . 1]" 1
470 1 30 ASN H 1 32 CYS H 3.653 . 5.321 4.398 4.331 4.450 . 0 0 "[ . 1]" 1
471 1 31 SER H 1 32 CYS H 3.057 . 4.225 2.868 2.789 2.944 . 0 0 "[ . 1]" 1
472 1 32 CYS H 1 33 PHE QE 4.151 . 6.305 4.373 4.260 4.505 . 0 0 "[ . 1]" 1
473 1 32 CYS H 1 32 CYS HB2 2.737 . 3.673 3.723 3.702 3.749 0.076 6 0 "[ . 1]" 1
474 1 30 ASN H 1 33 PHE H 4.082 . 6.165 6.162 6.077 6.206 0.041 7 0 "[ . 1]" 1
475 1 31 SER H 1 33 PHE H 3.966 . 5.932 5.016 4.933 5.142 . 0 0 "[ . 1]" 1
476 1 32 CYS HA 1 33 PHE H 3.169 . 4.424 3.462 3.425 3.508 . 0 0 "[ . 1]" 1
477 1 33 PHE H 1 33 PHE HA 2.761 . 3.714 2.851 2.827 2.872 . 0 0 "[ . 1]" 1
478 1 33 PHE H 1 33 PHE HB2 2.691 . 3.596 3.639 3.619 3.651 0.055 9 0 "[ . 1]" 1
479 1 33 PHE H 1 33 PHE HB3 2.743 . 3.683 3.130 3.073 3.180 . 0 0 "[ . 1]" 1
480 1 32 CYS HB3 1 33 PHE H 3.224 . 4.523 4.446 4.390 4.521 . 0 0 "[ . 1]" 1
481 1 21 LEU MD2 1 33 PHE H 4.140 . 6.282 5.568 5.404 5.709 . 0 0 "[ . 1]" 1
482 1 33 PHE QD 1 34 CYS H 3.367 . 4.784 4.844 4.807 4.867 0.083 2 0 "[ . 1]" 1
483 1 33 PHE HB2 1 34 CYS H 3.737 . 5.482 3.625 3.465 3.705 . 0 0 "[ . 1]" 1
484 1 34 CYS H 1 34 CYS HB3 2.975 . 4.082 3.658 3.623 3.688 . 0 0 "[ . 1]" 1
485 1 34 CYS H 1 42 LEU HG 3.912 . 5.825 4.779 4.664 4.963 . 0 0 "[ . 1]" 1
486 1 34 CYS H 1 42 LEU QD 3.410 . 4.864 4.017 3.821 4.202 . 0 0 "[ . 1]" 1
487 1 35 CYS H 1 36 LYS H 3.275 . 4.616 4.442 4.340 4.521 . 0 0 "[ . 1]" 1
488 1 35 CYS H 1 55 TYR HA 3.811 . 5.626 5.067 4.797 5.272 . 0 0 "[ . 1]" 1
489 1 35 CYS H 1 39 HIS HA 3.007 . 4.138 3.576 3.258 4.000 . 0 0 "[ . 1]" 1
490 1 35 CYS H 1 35 CYS HA 2.792 . 3.766 2.820 2.792 2.841 . 0 0 "[ . 1]" 1
491 1 35 CYS H 1 35 CYS HB2 2.620 . 3.478 2.712 2.644 2.760 . 0 0 "[ . 1]" 1
492 1 35 CYS H 1 35 CYS HB3 2.662 . 3.548 2.350 2.280 2.406 . 0 0 "[ . 1]" 1
493 1 34 CYS HB2 1 35 CYS H 2.936 . 4.013 3.369 3.324 3.400 . 0 0 "[ . 1]" 1
494 1 34 CYS HB3 1 35 CYS H 2.898 . 3.948 2.391 2.337 2.486 . 0 0 "[ . 1]" 1
495 1 35 CYS H 1 40 THR MG 3.341 . 4.736 2.974 2.774 3.325 . 0 0 "[ . 1]" 1
496 1 35 CYS H 1 42 LEU HG 3.060 . 4.230 2.606 2.390 2.861 . 0 0 "[ . 1]" 1
497 1 36 LYS H 1 37 HIS H 2.828 . 3.828 2.513 2.397 2.740 . 0 0 "[ . 1]" 1
498 1 36 LYS H 1 55 TYR HA 2.771 . 3.731 2.591 2.463 2.674 . 0 0 "[ . 1]" 1
499 1 36 LYS H 1 37 HIS QB 3.412 . 4.867 4.326 4.128 4.604 . 0 0 "[ . 1]" 1
500 1 35 CYS HB3 1 36 LYS H 3.425 . 4.891 4.042 3.941 4.123 . 0 0 "[ . 1]" 1
501 1 34 CYS HB3 1 36 LYS H 4.261 . 6.530 6.074 5.906 6.192 . 0 0 "[ . 1]" 1
502 1 36 LYS H 1 36 LYS HD2 3.287 . 4.637 4.348 3.794 4.647 0.010 5 0 "[ . 1]" 1
503 1 36 LYS H 1 36 LYS HB2 2.686 . 3.588 2.400 2.301 2.511 . 0 0 "[ . 1]" 1
504 1 36 LYS H 1 36 LYS HG2 3.331 . 4.718 4.642 4.518 4.727 0.009 6 0 "[ . 1]" 1
505 1 36 LYS H 1 42 LEU QD 3.836 . 5.675 3.992 3.778 4.140 . 0 0 "[ . 1]" 1
506 1 37 HIS H 1 38 CYS H 2.374 . 3.079 2.279 2.118 2.441 . 0 0 "[ . 1]" 1
507 1 37 HIS H 1 55 TYR QE 3.380 . 4.808 4.129 3.791 4.485 . 0 0 "[ . 1]" 1
508 1 37 HIS H 1 55 TYR HA 3.601 . 5.222 3.821 3.754 3.940 . 0 0 "[ . 1]" 1
509 1 35 CYS HA 1 37 HIS H 3.565 . 5.153 3.829 3.747 3.951 . 0 0 "[ . 1]" 1
510 1 36 LYS HA 1 37 HIS H 3.185 . 4.453 3.438 3.351 3.512 . 0 0 "[ . 1]" 1
511 1 35 CYS HB2 1 37 HIS H 3.475 . 4.985 4.344 4.248 4.520 . 0 0 "[ . 1]" 1
512 1 37 HIS H 1 37 HIS HB2 2.290 . 2.945 2.643 2.517 2.788 . 0 0 "[ . 1]" 1
513 1 36 LYS HB3 1 37 HIS H 3.449 . 4.936 2.961 2.651 3.206 . 0 0 "[ . 1]" 1
514 1 36 LYS HG3 1 37 HIS H 3.297 . 4.655 4.367 3.947 4.635 . 0 0 "[ . 1]" 1
515 1 37 HIS H 1 63 LEU MD1 4.017 . 6.034 4.785 4.555 5.057 . 0 0 "[ . 1]" 1
516 1 38 CYS H 1 40 THR MG 4.254 . 6.516 4.611 4.139 5.540 . 0 0 "[ . 1]" 1
517 1 37 HIS QB 1 38 CYS H 2.478 . 3.245 2.865 2.626 3.050 . 0 0 "[ . 1]" 1
518 1 38 CYS H 1 38 CYS HB2 2.785 . 3.754 3.850 3.822 3.877 0.123 7 0 "[ . 1]" 1
519 1 37 HIS HD2 1 38 CYS H 3.974 . 5.948 4.525 4.203 4.826 . 0 0 "[ . 1]" 1
520 1 38 CYS H 1 55 TYR QD 4.087 . 6.175 5.943 5.785 6.113 . 0 0 "[ . 1]" 1
521 1 39 HIS HD2 1 40 THR H 4.168 . 6.339 5.215 4.998 5.608 . 0 0 "[ . 1]" 1
522 1 34 CYS HA 1 40 THR H 3.934 . 5.869 4.855 4.288 5.118 . 0 0 "[ . 1]" 1
523 1 38 CYS HA 1 40 THR H 3.620 . 5.258 4.435 4.256 4.592 . 0 0 "[ . 1]" 1
524 1 38 CYS HB3 1 40 THR H 3.942 . 5.884 4.930 4.732 5.159 . 0 0 "[ . 1]" 1
525 1 40 THR H 1 40 THR MG 2.678 . 3.574 2.549 2.085 3.478 . 0 0 "[ . 1]" 1
526 1 40 THR MG 1 41 LYS H 2.954 . 4.045 3.582 2.812 3.862 . 0 0 "[ . 1]" 1
527 1 41 LYS H 1 41 LYS HB3 2.525 . 3.344 2.681 2.574 3.265 . 0 0 "[ . 1]" 1
528 1 41 LYS H 1 41 LYS HB2 2.674 . 3.479 2.532 2.358 3.518 0.039 9 0 "[ . 1]" 1
529 1 40 THR HA 1 41 LYS H 1.954 . 2.431 2.162 2.125 2.201 . 0 0 "[ . 1]" 1
530 1 34 CYS HA 1 41 LYS H 4.003 . 6.006 5.308 4.886 5.743 . 0 0 "[ . 1]" 1
531 1 43 SER H 1 44 LEU H 3.826 . 5.656 4.456 4.425 4.503 . 0 0 "[ . 1]" 1
532 1 33 PHE QD 1 43 SER H 3.688 . 5.388 4.939 4.780 5.085 . 0 0 "[ . 1]" 1
533 1 43 SER H 1 43 SER HA 2.713 . 3.633 2.721 2.687 2.764 . 0 0 "[ . 1]" 1
534 1 42 LEU H 1 47 TYR HB3 4.113 . 6.227 5.368 5.184 5.602 . 0 0 "[ . 1]" 1
535 1 34 CYS HB3 1 42 LEU H 3.954 . 5.908 3.782 3.422 4.161 . 0 0 "[ . 1]" 1
536 1 34 CYS HB2 1 42 LEU H 4.077 . 6.155 5.101 4.812 5.364 . 0 0 "[ . 1]" 1
537 1 41 LYS HB3 1 42 LEU H 3.112 . 4.323 4.268 3.997 4.346 0.023 5 0 "[ . 1]" 1
538 1 41 LYS HG3 1 42 LEU H 3.555 . 5.180 5.018 3.813 5.759 0.579 9 1 "[ . +1]" 1
539 1 42 LEU H 1 42 LEU HG 2.792 . 3.766 1.958 1.834 2.056 . 0 0 "[ . 1]" 1
540 1 42 LEU H 1 42 LEU QD 3.120 . 4.336 2.874 2.727 2.999 . 0 0 "[ . 1]" 1
541 1 42 LEU H 1 42 LEU HB2 3.109 . 4.317 3.652 3.611 3.718 . 0 0 "[ . 1]" 1
542 1 42 LEU H 1 42 LEU HB3 2.948 . 4.034 2.666 2.577 2.762 . 0 0 "[ . 1]" 1
543 1 34 CYS H 1 42 LEU H 3.805 . 5.615 5.287 5.041 5.479 . 0 0 "[ . 1]" 1
544 1 35 CYS H 1 42 LEU H 3.092 . 4.287 3.662 3.440 3.833 . 0 0 "[ . 1]" 1
545 1 43 SER H 1 43 SER HB3 2.572 . 3.399 3.192 2.486 3.407 0.008 1 0 "[ . 1]" 1
546 1 43 SER H 1 47 TYR HB2 3.833 . 5.669 5.746 5.723 5.777 0.108 1 0 "[ . 1]" 1
547 1 43 SER H 1 47 TYR HB3 3.637 . 5.290 4.774 4.688 4.910 . 0 0 "[ . 1]" 1
548 1 42 LEU HG 1 43 SER H 3.901 . 5.803 3.521 3.376 3.718 . 0 0 "[ . 1]" 1
549 1 42 LEU HB3 1 43 SER H 3.047 . 4.207 4.204 4.157 4.223 0.016 6 0 "[ . 1]" 1
550 1 42 LEU QD 1 43 SER H 3.747 . 5.502 2.893 2.628 3.085 . 0 0 "[ . 1]" 1
551 1 43 SER HB2 1 44 LEU H 3.017 . 4.155 3.643 3.134 3.869 . 0 0 "[ . 1]" 1
552 1 43 SER HA 1 44 LEU H 2.668 . 3.557 2.099 2.062 2.156 . 0 0 "[ . 1]" 1
553 1 44 LEU H 1 44 LEU HB3 2.969 . 4.071 3.755 3.614 3.871 . 0 0 "[ . 1]" 1
554 1 44 LEU H 1 44 LEU HB2 2.743 . 3.683 2.675 2.556 2.810 . 0 0 "[ . 1]" 1
555 1 44 LEU H 1 44 LEU MD2 3.708 . 5.427 2.774 2.409 3.100 . 0 0 "[ . 1]" 1
556 1 44 LEU H 1 44 LEU MD1 3.950 . 5.900 4.079 3.910 4.189 . 0 0 "[ . 1]" 1
557 1 44 LEU H 1 46 SER H 3.784 . 5.574 5.088 4.786 5.603 0.029 3 0 "[ . 1]" 1
558 1 46 SER H 1 47 TYR QD 3.254 . 4.578 3.870 3.644 4.044 . 0 0 "[ . 1]" 1
559 1 46 SER H 1 47 TYR HA 4.215 . 6.436 4.596 4.440 4.763 . 0 0 "[ . 1]" 1
560 1 46 SER H 1 46 SER HA 2.568 . 3.392 2.884 2.850 2.929 . 0 0 "[ . 1]" 1
561 1 46 SER H 1 46 SER HB3 2.574 . 3.402 3.414 3.332 3.448 0.046 1 0 "[ . 1]" 1
562 1 46 SER H 1 47 TYR HB3 3.919 . 5.839 3.847 3.766 4.033 . 0 0 "[ . 1]" 1
563 1 47 TYR H 1 47 TYR HD1 2.864 . 3.786 3.862 3.819 3.917 0.131 9 0 "[ . 1]" 1
564 1 33 PHE QE 1 47 TYR H 4.003 . 6.006 5.888 5.611 6.025 0.019 8 0 "[ . 1]" 1
565 1 46 SER HA 1 47 TYR H 2.504 . 3.288 2.218 2.175 2.268 . 0 0 "[ . 1]" 1
566 1 46 SER HB2 1 47 TYR H 3.031 . 4.179 3.810 3.731 3.882 . 0 0 "[ . 1]" 1
567 1 47 TYR H 1 47 TYR HB3 2.765 . 3.720 3.263 3.181 3.299 . 0 0 "[ . 1]" 1
568 1 47 TYR H 1 47 TYR HB2 3.214 . 4.505 3.859 3.771 3.901 . 0 0 "[ . 1]" 1
569 1 47 TYR H 1 57 LYS QD 3.450 . 4.938 4.301 2.877 4.827 . 0 0 "[ . 1]" 1
570 1 47 TYR H 1 57 LYS HG3 3.723 . 5.456 4.222 3.966 4.870 . 0 0 "[ . 1]" 1
571 1 47 TYR H 1 57 LYS HG2 3.849 . 5.701 4.785 4.290 5.224 . 0 0 "[ . 1]" 1
572 1 42 LEU QD 1 47 TYR H 3.927 . 5.854 4.477 4.249 4.597 . 0 0 "[ . 1]" 1
573 1 42 LEU HB2 1 47 TYR H 3.726 . 5.461 4.970 4.521 5.338 . 0 0 "[ . 1]" 1
574 1 47 TYR H 1 48 ALA H 3.615 . 5.249 4.305 4.261 4.356 . 0 0 "[ . 1]" 1
575 1 47 TYR QE 1 48 ALA H 3.723 . 5.456 5.386 5.231 5.505 0.049 3 0 "[ . 1]" 1
576 1 48 ALA H 1 56 CYS HA 3.472 . 4.979 3.420 3.310 3.593 . 0 0 "[ . 1]" 1
577 1 47 TYR HB2 1 48 ALA H 2.570 . 3.396 2.447 2.413 2.488 . 0 0 "[ . 1]" 1
578 1 47 TYR HB3 1 48 ALA H 2.755 . 3.704 3.748 3.716 3.761 0.057 1 0 "[ . 1]" 1
579 1 48 ALA H 1 54 PHE HB3 4.162 . 6.327 4.847 4.593 5.115 . 0 0 "[ . 1]" 1
580 1 48 ALA H 1 57 LYS HG2 4.145 . 6.293 4.520 4.310 4.918 . 0 0 "[ . 1]" 1
581 1 48 ALA H 1 49 ALA MB 4.108 . 6.217 4.386 4.313 4.495 . 0 0 "[ . 1]" 1
582 1 48 ALA H 1 48 ALA MB 2.653 . 3.533 2.490 2.428 2.567 . 0 0 "[ . 1]" 1
583 1 42 LEU QD 1 48 ALA H 3.546 . 5.118 2.722 2.517 2.922 . 0 0 "[ . 1]" 1
584 1 48 ALA MB 1 49 ALA H 2.542 . 3.350 3.177 2.970 3.295 . 0 0 "[ . 1]" 1
585 1 47 TYR QE 1 49 ALA H 3.319 . 4.696 3.861 3.359 4.466 . 0 0 "[ . 1]" 1
586 1 47 TYR QD 1 49 ALA H 3.195 . 4.471 3.125 2.810 3.576 . 0 0 "[ . 1]" 1
587 1 49 ALA H 1 50 LEU H 3.237 . 4.547 4.369 4.215 4.460 . 0 0 "[ . 1]" 1
588 1 50 LEU H 1 53 GLU H 2.641 . 3.513 3.564 3.544 3.594 0.081 3 0 "[ . 1]" 1
589 1 50 LEU H 1 54 PHE HA 3.265 . 4.598 2.875 2.729 3.091 . 0 0 "[ . 1]" 1
590 1 50 LEU H 1 50 LEU HA 2.740 . 3.678 2.907 2.895 2.917 . 0 0 "[ . 1]" 1
591 1 50 LEU H 1 53 GLU HB2 3.688 . 5.388 4.567 4.348 4.801 . 0 0 "[ . 1]" 1
592 1 50 LEU H 1 50 LEU HB2 2.788 . 3.760 3.047 2.978 3.140 . 0 0 "[ . 1]" 1
593 1 50 LEU H 1 50 LEU HB3 2.859 . 3.881 2.613 2.537 2.695 . 0 0 "[ . 1]" 1
594 1 49 ALA MB 1 50 LEU H 2.775 . 3.737 2.952 2.774 3.049 . 0 0 "[ . 1]" 1
595 1 50 LEU H 1 50 LEU MD1 3.660 . 5.334 4.338 4.292 4.386 . 0 0 "[ . 1]" 1
596 1 50 LEU H 1 50 LEU MD2 3.761 . 5.529 4.435 4.378 4.521 . 0 0 "[ . 1]" 1
597 1 49 ALA MB 1 52 GLY H 4.008 . 6.016 5.707 5.365 6.023 0.007 6 0 "[ . 1]" 1
598 1 51 HIS HA 1 52 GLY H 2.740 . 3.678 2.111 2.072 2.143 . 0 0 "[ . 1]" 1
599 1 52 GLY H 1 53 GLU H 2.836 . 3.841 3.179 3.080 3.257 . 0 0 "[ . 1]" 1
600 1 49 ALA HA 1 53 GLU H 3.873 2.178 5.568 5.451 5.330 5.537 . 0 0 "[ . 1]" 1
601 1 51 HIS QB 1 53 GLU H 3.624 . 5.266 4.939 4.854 4.997 . 0 0 "[ . 1]" 1
602 1 53 GLU H 1 53 GLU HB3 3.091 . 4.285 3.895 3.860 3.950 . 0 0 "[ . 1]" 1
603 1 53 GLU H 1 53 GLU HB2 2.641 . 3.513 2.949 2.882 3.039 . 0 0 "[ . 1]" 1
604 1 53 GLU H 1 53 GLU HG3 2.668 . 3.557 2.999 2.865 3.159 . 0 0 "[ . 1]" 1
605 1 53 GLU H 1 53 GLU HG2 2.961 . 4.057 4.068 4.017 4.103 0.046 6 0 "[ . 1]" 1
606 1 50 LEU HB2 1 53 GLU H 3.958 . 5.916 4.831 4.670 5.066 . 0 0 "[ . 1]" 1
607 1 49 ALA MB 1 53 GLU H 3.747 . 5.502 5.302 5.055 5.529 0.027 6 0 "[ . 1]" 1
608 1 36 LYS H 1 54 PHE H 3.705 . 5.421 3.993 3.854 4.228 . 0 0 "[ . 1]" 1
609 1 50 LEU H 1 54 PHE H 3.683 . 5.379 4.781 4.665 4.922 . 0 0 "[ . 1]" 1
610 1 53 GLU H 1 54 PHE H 3.688 . 5.388 4.349 4.276 4.387 . 0 0 "[ . 1]" 1
611 1 54 PHE H 1 55 TYR QE 4.077 . 6.155 5.156 4.820 5.372 . 0 0 "[ . 1]" 1
612 1 49 ALA HA 1 54 PHE H 4.087 . 6.175 5.039 4.955 5.134 . 0 0 "[ . 1]" 1
613 1 54 PHE H 1 54 PHE HB2 2.670 . 3.561 2.467 2.414 2.527 . 0 0 "[ . 1]" 1
614 1 53 GLU HB2 1 54 PHE H 2.921 . 3.988 3.892 3.775 3.973 . 0 0 "[ . 1]" 1
615 1 36 LYS H 1 55 TYR H 3.551 . 5.128 4.745 4.676 4.826 . 0 0 "[ . 1]" 1
616 1 48 ALA H 1 55 TYR H 2.981 . 4.092 3.387 3.266 3.485 . 0 0 "[ . 1]" 1
617 1 55 TYR H 1 55 TYR HD1 3.788 2.116 5.460 3.874 3.791 3.992 . 0 0 "[ . 1]" 1
618 1 49 ALA HA 1 55 TYR H 3.061 . 4.232 2.857 2.793 2.939 . 0 0 "[ . 1]" 1
619 1 35 CYS HA 1 55 TYR H 3.703 . 5.417 4.099 3.885 4.309 . 0 0 "[ . 1]" 1
620 1 55 TYR H 1 55 TYR HB3 3.106 . 4.312 3.162 3.124 3.203 . 0 0 "[ . 1]" 1
621 1 49 ALA MB 1 55 TYR H 4.063 . 6.126 4.123 4.103 4.145 . 0 0 "[ . 1]" 1
622 1 48 ALA MB 1 55 TYR H 3.563 . 5.150 3.408 3.242 3.591 . 0 0 "[ . 1]" 1
623 1 56 CYS H 1 57 LYS H 3.708 . 5.427 4.604 4.578 4.638 . 0 0 "[ . 1]" 1
624 1 55 TYR HA 1 56 CYS H 2.384 . 3.095 2.313 2.298 2.359 . 0 0 "[ . 1]" 1
625 1 35 CYS HA 1 56 CYS H 2.972 . 4.076 3.552 3.462 3.626 . 0 0 "[ . 1]" 1
626 1 56 CYS H 1 59 HIS HB2 2.673 . 3.566 2.828 2.740 2.920 . 0 0 "[ . 1]" 1
627 1 40 THR MG 1 56 CYS H 3.814 . 5.632 4.388 4.067 4.715 . 0 0 "[ . 1]" 1
628 1 57 LYS H 1 57 LYS HG3 2.941 . 4.023 2.106 1.936 2.299 . 0 0 "[ . 1]" 1
629 1 57 LYS H 1 57 LYS HG2 3.332 . 4.720 3.314 3.147 3.475 . 0 0 "[ . 1]" 1
630 1 57 LYS H 1 57 LYS HD3 3.770 . 5.546 4.533 3.846 4.786 . 0 0 "[ . 1]" 1
631 1 57 LYS H 1 57 LYS HB2 2.495 . 3.273 2.564 2.472 2.689 . 0 0 "[ . 1]" 1
632 1 59 HIS H 1 60 PHE HB3 3.622 . 5.262 4.971 4.829 5.087 . 0 0 "[ . 1]" 1
633 1 59 HIS H 1 59 HIS HB2 2.658 . 3.541 2.426 2.384 2.453 . 0 0 "[ . 1]" 1
634 1 58 PRO HA 1 59 HIS H 3.285 . 4.634 3.591 3.578 3.602 . 0 0 "[ . 1]" 1
635 1 59 HIS H 1 59 HIS HD2 3.628 . 5.273 4.108 4.025 4.235 . 0 0 "[ . 1]" 1
636 1 59 HIS H 1 60 PHE H 2.498 . 3.278 2.573 2.510 2.636 . 0 0 "[ . 1]" 1
637 1 56 CYS H 1 59 HIS H 3.540 . 5.107 4.052 3.944 4.148 . 0 0 "[ . 1]" 1
638 1 56 CYS H 1 60 PHE H 3.781 . 5.568 4.039 3.909 4.209 . 0 0 "[ . 1]" 1
639 1 60 PHE H 1 61 GLN H 2.443 . 3.189 2.596 2.546 2.639 . 0 0 "[ . 1]" 1
640 1 60 PHE H 1 60 PHE HD1 3.447 . 4.932 4.316 4.117 4.419 . 0 0 "[ . 1]" 1
641 1 55 TYR HA 1 60 PHE H 4.179 . 6.362 5.346 5.205 5.491 . 0 0 "[ . 1]" 1
642 1 59 HIS HA 1 60 PHE H 3.225 . 4.525 3.445 3.420 3.469 . 0 0 "[ . 1]" 1
643 1 58 PRO HA 1 60 PHE H 3.497 . 5.025 4.511 4.417 4.625 . 0 0 "[ . 1]" 1
644 1 59 HIS HB2 1 60 PHE H 2.820 . 3.814 3.044 3.009 3.084 . 0 0 "[ . 1]" 1
645 1 60 PHE H 1 60 PHE HB2 2.535 . 3.338 2.291 2.138 2.364 . 0 0 "[ . 1]" 1
646 1 60 PHE H 1 60 PHE HB3 2.580 . 3.412 2.673 2.603 2.737 . 0 0 "[ . 1]" 1
647 1 48 ALA MB 1 60 PHE H 3.380 . 4.808 4.151 4.052 4.290 . 0 0 "[ . 1]" 1
648 1 59 HIS HD2 1 61 GLN H 4.129 . 6.260 6.272 6.143 6.304 0.044 7 0 "[ . 1]" 1
649 1 57 LYS HA 1 61 GLN H 3.008 . 4.139 3.974 3.754 4.116 . 0 0 "[ . 1]" 1
650 1 61 GLN H 1 61 GLN HA 2.508 . 3.294 2.815 2.802 2.848 . 0 0 "[ . 1]" 1
651 1 60 PHE HB3 1 61 GLN H 2.737 . 3.673 2.464 2.327 2.583 . 0 0 "[ . 1]" 1
652 1 60 PHE HB2 1 61 GLN H 3.013 . 4.148 3.615 3.512 3.698 . 0 0 "[ . 1]" 1
653 1 61 GLN H 1 61 GLN HB3 2.422 . 3.155 3.583 3.553 3.622 0.467 10 0 "[ . 1]" 1
654 1 61 GLN H 1 62 GLN H 2.607 . 3.457 2.764 2.736 2.801 . 0 0 "[ . 1]" 1
655 1 62 GLN H 1 62 GLN HG3 2.948 . 4.034 2.278 2.140 2.433 . 0 0 "[ . 1]" 1
656 1 62 GLN H 1 62 GLN HB2 2.330 . 3.009 2.315 2.263 2.378 . 0 0 "[ . 1]" 1
657 1 62 GLN H 1 62 GLN HG2 2.683 . 3.583 3.525 3.411 3.648 0.065 3 0 "[ . 1]" 1
658 1 58 PRO HB2 1 62 GLN H 3.862 . 5.727 5.511 5.389 5.647 . 0 0 "[ . 1]" 1
659 1 62 GLN H 1 63 LEU HB3 4.068 . 6.136 6.141 6.077 6.189 0.053 5 0 "[ . 1]" 1
660 1 63 LEU H 1 64 PHE H 2.400 . 3.120 2.607 2.545 2.720 . 0 0 "[ . 1]" 1
661 1 55 TYR QE 1 63 LEU H 3.767 . 5.541 3.878 3.751 3.997 . 0 0 "[ . 1]" 1
662 1 62 GLN HA 1 63 LEU H 3.257 . 4.583 3.552 3.513 3.574 . 0 0 "[ . 1]" 1
663 1 59 HIS HB3 1 63 LEU H 4.203 . 6.411 4.208 4.109 4.308 . 0 0 "[ . 1]" 1
664 1 63 LEU H 1 64 PHE HB2 4.247 . 6.502 4.729 4.646 4.867 . 0 0 "[ . 1]" 1
665 1 62 GLN HG3 1 63 LEU H 4.123 . 6.248 4.265 4.061 4.414 . 0 0 "[ . 1]" 1
666 1 62 GLN HB3 1 63 LEU H 2.851 . 3.867 3.336 3.280 3.409 . 0 0 "[ . 1]" 1
667 1 62 GLN HB2 1 63 LEU H 2.872 . 3.903 2.357 2.140 2.507 . 0 0 "[ . 1]" 1
668 1 63 LEU H 1 63 LEU MD1 3.249 . 4.569 3.259 3.199 3.326 . 0 0 "[ . 1]" 1
669 1 61 GLN H 1 64 PHE H 3.991 . 5.982 4.736 4.687 4.783 . 0 0 "[ . 1]" 1
670 1 55 TYR QE 1 64 PHE H 2.881 . 3.918 3.984 3.967 4.019 0.101 7 0 "[ . 1]" 1
671 1 64 PHE H 1 64 PHE HB3 2.678 . 3.574 3.617 3.598 3.637 0.063 4 0 "[ . 1]" 1
672 1 63 LEU HG 1 64 PHE H 3.644 . 5.303 4.584 4.516 4.689 . 0 0 "[ . 1]" 1
673 1 63 LEU HB3 1 64 PHE H 2.971 . 4.074 3.533 3.486 3.634 . 0 0 "[ . 1]" 1
674 1 63 LEU HB2 1 64 PHE H 3.113 . 4.324 2.648 2.568 2.787 . 0 0 "[ . 1]" 1
675 1 63 LEU MD1 1 64 PHE H 3.808 . 5.620 4.383 4.272 4.531 . 0 0 "[ . 1]" 1
676 1 55 TYR QE 1 65 LYS H 4.035 . 6.070 6.019 5.813 6.124 0.054 10 0 "[ . 1]" 1
677 1 65 LYS H 1 65 LYS HA 2.813 . 3.802 2.254 2.146 2.825 . 0 0 "[ . 1]" 1
678 1 64 PHE HB2 1 65 LYS H 3.434 . 4.908 3.205 2.867 3.478 . 0 0 "[ . 1]" 1
679 1 65 LYS H 1 65 LYS HB2 2.885 . 3.925 3.338 2.985 3.577 . 0 0 "[ . 1]" 1
680 1 65 LYS H 1 65 LYS HB3 2.889 . 3.932 3.732 3.055 3.999 0.067 8 0 "[ . 1]" 1
681 1 65 LYS H 1 65 LYS HG2 3.375 . 4.799 4.250 3.365 4.856 0.057 7 0 "[ . 1]" 1
682 1 65 LYS H 1 65 LYS HG3 3.362 . 4.775 3.847 2.715 4.888 0.113 10 0 "[ . 1]" 1
683 1 57 LYS H 1 68 GLY H 4.035 . 6.070 6.151 6.074 6.314 0.244 2 0 "[ . 1]" 1
684 1 70 TYR H 1 71 ASP HA 3.676 . 5.365 4.847 3.674 5.408 0.043 9 0 "[ . 1]" 1
685 1 70 TYR H 1 70 TYR HB2 3.582 . 5.186 2.779 2.304 3.713 . 0 0 "[ . 1]" 1
686 1 70 TYR H 1 70 TYR HB3 3.660 . 5.334 3.130 2.486 3.781 . 0 0 "[ . 1]" 1
687 1 71 ASP H 1 71 ASP HA 2.680 . 3.578 2.809 2.200 2.946 . 0 0 "[ . 1]" 1
688 1 71 ASP H 1 71 ASP HB2 3.027 . 4.172 3.279 2.521 4.059 . 0 0 "[ . 1]" 1
689 1 71 ASP H 1 71 ASP HB3 3.042 . 4.199 2.738 2.539 3.178 . 0 0 "[ . 1]" 1
690 1 70 TYR HB2 1 71 ASP H 3.667 . 5.347 4.162 2.215 4.593 . 0 0 "[ . 1]" 1
691 1 70 TYR HB3 1 71 ASP H 3.609 . 5.237 3.948 2.242 4.366 . 0 0 "[ . 1]" 1
692 1 72 GLU H 1 72 GLU HA 2.939 . 4.019 2.905 2.872 2.931 . 0 0 "[ . 1]" 1
693 1 71 ASP HA 1 72 GLU H 2.576 . 3.405 2.480 2.045 3.336 . 0 0 "[ . 1]" 1
694 1 71 ASP HB2 1 72 GLU H 3.503 . 5.037 4.308 3.915 4.555 . 0 0 "[ . 1]" 1
695 1 71 ASP HB3 1 72 GLU H 3.503 . 5.037 4.304 3.852 4.520 . 0 0 "[ . 1]" 1
696 1 72 GLU H 1 72 GLU HG3 3.395 . 4.836 3.780 2.681 4.817 . 0 0 "[ . 1]" 1
697 1 72 GLU H 1 72 GLU HB2 3.120 . 4.337 2.846 2.391 3.660 . 0 0 "[ . 1]" 1
698 1 72 GLU H 1 72 GLU HB3 3.296 . 4.654 3.264 2.614 3.784 . 0 0 "[ . 1]" 1
699 1 8 CYS H 1 12 GLN HB3 3.546 . 5.118 5.198 5.166 5.237 0.119 1 0 "[ . 1]" 1
700 1 60 PHE QD 1 61 GLN H 3.276 . 4.617 4.017 3.597 4.353 . 0 0 "[ . 1]" 1
701 1 33 PHE H 1 33 PHE HD1 3.348 . 4.749 1.797 1.717 1.897 0.230 5 0 "[ . 1]" 1
702 1 37 HIS H 1 37 HIS HD2 4.274 . 6.558 5.199 5.149 5.242 . 0 0 "[ . 1]" 1
703 1 6 GLU HA 1 6 GLU HG2 2.543 . 3.351 2.968 2.505 3.261 . 0 0 "[ . 1]" 1
704 1 7 THR HA 1 7 THR MG 1.869 . 2.306 2.123 2.086 2.169 . 0 0 "[ . 1]" 1
705 1 8 CYS HA 1 8 CYS HB2 2.372 . 3.162 2.203 2.186 2.215 . 0 0 "[ . 1]" 1
706 1 9 ALA HA 1 9 ALA MB 1.646 . 1.985 2.077 2.067 2.083 0.098 2 0 "[ . 1]" 1
707 1 10 ALA HA 1 10 ALA MB 1.727 . 2.100 2.115 2.109 2.118 0.018 4 0 "[ . 1]" 1
708 1 12 GLN HA 1 12 GLN HB3 2.275 . 2.922 2.395 2.341 2.469 . 0 0 "[ . 1]" 1
709 1 12 GLN HA 1 12 GLN HG2 2.311 . 2.978 2.455 2.385 2.551 . 0 0 "[ . 1]" 1
710 1 12 GLN HA 1 12 GLN HG3 2.137 . 2.708 2.759 2.716 2.788 0.080 7 0 "[ . 1]" 1
711 1 14 THR HA 1 14 THR MG 1.864 . 2.298 2.101 2.046 2.159 . 0 0 "[ . 1]" 1
712 1 14 THR HB 1 14 THR MG 1.768 . 2.159 2.132 2.118 2.140 . 0 0 "[ . 1]" 1
713 1 15 VAL HA 1 15 VAL HB 2.482 . 3.252 2.971 2.952 3.005 . 0 0 "[ . 1]" 1
714 1 15 VAL HA 1 15 VAL MG1 2.133 . 2.702 2.125 2.090 2.151 . 0 0 "[ . 1]" 1
715 1 15 VAL HA 1 15 VAL MG2 2.084 . 2.627 2.721 2.685 2.749 0.122 5 0 "[ . 1]" 1
716 1 16 TYR HB3 1 16 TYR HD1 2.611 . 3.463 2.791 2.542 3.162 . 0 0 "[ . 1]" 1
717 1 16 TYR HB2 1 16 TYR HD1 2.670 . 3.561 3.658 3.631 3.678 0.117 8 0 "[ . 1]" 1
718 1 18 MET HA 1 18 MET HG2 2.480 . 3.249 3.015 3.000 3.026 . 0 0 "[ . 1]" 1
719 1 18 MET HA 1 18 MET HB2 1.915 . 2.374 2.410 2.400 2.417 0.043 4 0 "[ . 1]" 1
720 1 19 GLU HA 1 19 GLU HB2 2.357 . 3.051 3.004 2.965 3.021 . 0 0 "[ . 1]" 1
721 1 19 GLU HA 1 19 GLU HG2 2.386 . 3.098 2.494 2.253 2.674 . 0 0 "[ . 1]" 1
722 1 21 LEU HA 1 21 LEU HB2 2.185 . 2.782 2.420 2.388 2.451 . 0 0 "[ . 1]" 1
723 1 22 VAL HA 1 22 VAL MG1 2.609 . 3.460 3.223 3.201 3.239 . 0 0 "[ . 1]" 1
724 1 24 ASP HA 1 24 ASP HB3 2.230 . 2.851 2.194 2.072 2.406 . 0 0 "[ . 1]" 1
725 1 26 LEU HA 1 26 LEU HB2 2.249 . 2.881 2.976 2.971 2.981 0.100 6 0 "[ . 1]" 1
726 1 26 LEU HB2 1 26 LEU MD1 2.242 . 2.870 2.294 2.249 2.325 . 0 0 "[ . 1]" 1
727 1 27 ILE HA 1 27 ILE HB 2.550 . 3.363 3.031 3.019 3.041 . 0 0 "[ . 1]" 1
728 1 27 ILE HA 1 27 ILE MD 2.223 . 2.841 2.303 2.276 2.334 . 0 0 "[ . 1]" 1
729 1 27 ILE MD 1 27 ILE HG13 2.111 . 2.668 2.126 2.121 2.130 . 0 0 "[ . 1]" 1
730 1 27 ILE HG13 1 27 ILE MG 2.346 . 3.034 2.343 2.307 2.362 . 0 0 "[ . 1]" 1
731 1 28 PHE HB2 1 28 PHE HD1 2.512 . 3.324 3.134 3.072 3.169 . 0 0 "[ . 1]" 1
732 1 28 PHE HB3 1 28 PHE HD1 2.987 2.033 3.941 3.756 3.735 3.768 . 0 0 "[ . 1]" 1
733 1 29 HIS HB2 1 29 HIS HD2 2.766 . 3.722 3.792 3.771 3.809 0.087 7 0 "[ . 1]" 1
734 1 29 HIS HB3 1 29 HIS HD2 2.524 . 3.320 2.705 2.659 2.741 . 0 0 "[ . 1]" 1
735 1 30 ASN HA 1 30 ASN HB2 2.068 . 2.603 2.461 2.339 2.538 . 0 0 "[ . 1]" 1
736 1 31 SER HA 1 31 SER HB3 1.931 . 2.397 2.293 2.230 2.364 . 0 0 "[ . 1]" 1
737 1 31 SER HA 1 31 SER HB2 1.915 . 2.374 2.469 2.442 2.501 0.127 1 0 "[ . 1]" 1
738 1 32 CYS HA 1 32 CYS HB3 2.478 . 3.245 2.332 2.287 2.369 . 0 0 "[ . 1]" 1
739 1 33 PHE HA 1 33 PHE HB3 2.399 . 3.119 2.373 2.348 2.398 . 0 0 "[ . 1]" 1
740 1 33 PHE HB2 1 33 PHE HD1 2.967 2.025 3.909 3.706 3.692 3.720 . 0 0 "[ . 1]" 1
741 1 36 LYS HD2 1 36 LYS HE2 2.364 . 3.062 2.659 2.291 2.959 . 0 0 "[ . 1]" 1
742 1 36 LYS HD3 1 36 LYS HE2 2.334 . 3.015 2.694 2.433 2.958 . 0 0 "[ . 1]" 1
743 1 36 LYS HE2 1 36 LYS HG2 2.513 . 3.303 3.402 3.319 3.465 0.162 10 0 "[ . 1]" 1
744 1 36 LYS HE2 1 36 LYS HG3 2.507 . 3.293 2.224 2.180 2.308 . 0 0 "[ . 1]" 1
745 1 39 HIS HB2 1 39 HIS HD2 2.481 . 3.251 2.919 2.792 3.020 . 0 0 "[ . 1]" 1
746 1 42 LEU HA 1 42 LEU QD 2.711 . 3.630 3.398 3.383 3.407 . 0 0 "[ . 1]" 1
747 1 43 SER HA 1 43 SER HB2 2.176 . 2.768 2.841 2.512 2.925 0.157 1 0 "[ . 1]" 1
748 1 43 SER HA 1 43 SER HB3 1.897 . 2.347 2.289 2.240 2.356 0.009 4 0 "[ . 1]" 1
749 1 44 LEU HA 1 44 LEU MD1 2.425 . 3.160 2.208 2.072 2.329 . 0 0 "[ . 1]" 1
750 1 46 SER HA 1 46 SER HB3 2.020 . 2.530 2.393 2.342 2.424 . 0 0 "[ . 1]" 1
751 1 46 SER HA 1 46 SER HB2 2.155 . 2.736 2.545 2.504 2.584 . 0 0 "[ . 1]" 1
752 1 47 TYR HB2 1 47 TYR HD1 2.946 . 3.922 2.591 2.457 2.676 . 0 0 "[ . 1]" 1
753 1 48 ALA HA 1 48 ALA MB 1.737 . 2.114 2.141 2.133 2.151 0.037 10 0 "[ . 1]" 1
754 1 50 LEU HA 1 50 LEU MD1 1.834 . 2.254 2.188 2.098 2.262 0.008 9 0 "[ . 1]" 1
755 1 50 LEU MD2 1 50 LEU HG 2.093 . 2.641 2.104 2.096 2.110 . 0 0 "[ . 1]" 1
756 1 51 HIS HB2 1 51 HIS HD2 2.422 . 3.156 3.120 3.026 3.206 0.050 8 0 "[ . 1]" 1
757 1 50 LEU MD1 1 51 HIS HE1 2.847 . 3.860 2.955 2.667 3.582 . 0 0 "[ . 1]" 1
758 1 50 LEU MD2 1 51 HIS HE1 2.994 . 4.115 4.180 4.159 4.210 0.095 8 0 "[ . 1]" 1
759 1 54 PHE HA 1 54 PHE HB2 2.579 . 3.410 3.058 3.039 3.078 . 0 0 "[ . 1]" 1
760 1 54 PHE HA 1 54 PHE HB3 2.473 . 3.237 2.480 2.456 2.494 . 0 0 "[ . 1]" 1
761 1 54 PHE HB3 1 54 PHE HD1 2.863 . 3.803 3.572 2.540 3.716 . 0 0 "[ . 1]" 1
762 1 55 TYR HB3 1 55 TYR HD1 2.869 . 3.857 3.724 3.705 3.740 . 0 0 "[ . 1]" 1
763 1 57 LYS HA 1 57 LYS HB2 2.409 . 3.119 3.022 3.010 3.034 . 0 0 "[ . 1]" 1
764 1 60 PHE HB2 1 60 PHE HD1 2.971 2.026 3.916 2.719 2.427 3.152 . 0 0 "[ . 1]" 1
765 1 60 PHE HB3 1 60 PHE HD1 2.647 . 3.478 3.698 3.639 3.721 0.243 8 0 "[ . 1]" 1
766 1 62 GLN HA 1 62 GLN HB2 2.478 . 3.271 3.001 2.983 3.019 . 0 0 "[ . 1]" 1
767 1 62 GLN HA 1 62 GLN HG2 2.334 . 3.015 2.551 2.441 2.695 . 0 0 "[ . 1]" 1
768 1 63 LEU MD1 1 63 LEU MD2 1.739 . 2.117 2.021 2.009 2.029 . 0 0 "[ . 1]" 1
769 1 64 PHE HA 1 64 PHE HB2 2.271 . 2.916 2.949 2.939 2.966 0.050 8 0 "[ . 1]" 1
770 1 64 PHE HB2 1 64 PHE HD1 2.945 . 3.920 3.547 3.429 3.636 . 0 0 "[ . 1]" 1
771 1 49 ALA MB 1 54 PHE QD 2.102 . 2.655 2.296 2.030 2.509 . 0 0 "[ . 1]" 1
772 1 49 ALA MB 1 54 PHE QE 2.490 . 3.289 2.857 2.462 3.207 . 0 0 "[ . 1]" 1
773 1 15 VAL MG2 1 29 HIS HE1 2.288 . 2.942 2.867 2.674 2.960 0.018 2 0 "[ . 1]" 1
774 1 9 ALA MB 1 54 PHE HZ 2.389 . 3.102 2.880 2.583 3.140 0.038 8 0 "[ . 1]" 1
775 1 60 PHE QE 1 64 PHE QD 1.785 . 2.199 2.061 1.903 2.225 0.026 6 0 "[ . 1]" 1
776 1 60 PHE QD 1 64 PHE QD 2.202 . 2.808 2.249 1.973 2.567 . 0 0 "[ . 1]" 1
777 1 28 PHE HZ 1 54 PHE QE 2.501 . 3.283 2.222 2.173 2.257 . 0 0 "[ . 1]" 1
778 1 28 PHE HZ 1 54 PHE QD 2.672 . 3.564 3.652 3.607 3.689 0.125 8 0 "[ . 1]" 1
779 1 55 TYR QD 1 60 PHE QD 2.496 . 3.299 2.958 2.702 3.312 0.013 6 0 "[ . 1]" 1
780 1 55 TYR HA 1 55 TYR QD 2.327 . 3.004 2.724 2.640 2.907 . 0 0 "[ . 1]" 1
781 1 33 PHE QE 1 47 TYR QD 2.370 . 3.072 2.713 2.586 2.869 . 0 0 "[ . 1]" 1
782 1 28 PHE QE 1 33 PHE QE 2.594 . 3.435 2.878 2.787 2.937 . 0 0 "[ . 1]" 1
783 1 28 PHE QD 1 33 PHE QD 2.613 . 3.466 3.273 3.140 3.479 0.013 2 0 "[ . 1]" 1
784 1 28 PHE QE 1 33 PHE QD 2.729 . 3.660 3.354 3.292 3.455 . 0 0 "[ . 1]" 1
785 1 44 LEU HA 1 47 TYR QE 2.082 . 2.624 2.478 2.224 2.647 0.023 7 0 "[ . 1]" 1
786 1 47 TYR QD 1 48 ALA HA 2.331 . 3.010 2.873 2.690 3.040 0.030 7 0 "[ . 1]" 1
787 1 64 PHE HA 1 64 PHE QD 2.040 . 2.560 1.924 1.890 1.965 . 0 0 "[ . 1]" 1
788 1 59 HIS HA 1 59 HIS HD2 1.769 . 2.160 2.104 2.056 2.164 0.004 4 0 "[ . 1]" 1
789 1 14 THR HB 1 16 TYR QE 2.555 . 3.371 3.033 2.656 3.374 0.003 7 0 "[ . 1]" 1
790 1 8 CYS HB3 1 29 HIS HE1 2.347 . 3.036 2.403 2.218 2.506 . 0 0 "[ . 1]" 1
791 1 47 TYR HB2 1 47 TYR QD 2.964 . 3.949 2.530 2.420 2.601 . 0 0 "[ . 1]" 1
792 1 55 TYR HB2 1 55 TYR QD 2.305 . 2.969 2.346 2.279 2.379 . 0 0 "[ . 1]" 1
793 1 26 LEU HB2 1 28 PHE QE 2.427 . 3.164 2.736 2.501 2.959 . 0 0 "[ . 1]" 1
794 1 53 GLU HB2 1 55 TYR QD 2.192 . 2.793 2.835 2.795 2.868 0.075 10 0 "[ . 1]" 1
795 1 8 CYS HB2 1 29 HIS HE1 2.176 . 2.768 3.011 2.840 3.060 0.292 10 0 "[ . 1]" 1
796 1 59 HIS HD2 1 62 GLN HB2 2.586 . 3.398 3.214 3.100 3.426 0.028 4 0 "[ . 1]" 1
797 1 36 LYS HB3 1 55 TYR QE 2.579 . 3.410 2.271 2.108 2.499 . 0 0 "[ . 1]" 1
798 1 10 ALA MB 1 28 PHE QD 2.188 . 2.786 2.646 2.512 2.731 . 0 0 "[ . 1]" 1
799 1 10 ALA MB 1 28 PHE QE 2.251 . 2.884 2.982 2.940 3.007 0.123 10 0 "[ . 1]" 1
800 1 10 ALA MB 1 54 PHE QD 2.603 . 3.450 3.432 3.330 3.498 0.048 2 0 "[ . 1]" 1
801 1 50 LEU HB2 1 64 PHE QD 2.459 . 3.215 3.224 3.107 3.285 0.070 8 0 "[ . 1]" 1
802 1 50 LEU HB2 1 60 PHE QE 2.574 . 3.402 1.843 1.781 2.045 . 0 0 "[ . 1]" 1
803 1 50 LEU HB3 1 60 PHE QE 2.432 . 3.171 3.086 2.576 3.251 0.080 7 0 "[ . 1]" 1
804 1 50 LEU HB3 1 64 PHE QD 2.886 . 3.822 3.658 3.481 3.876 0.054 8 0 "[ . 1]" 1
805 1 36 LYS HB2 1 55 TYR QE 2.511 . 3.299 3.416 3.251 3.460 0.161 3 0 "[ . 1]" 1
806 1 26 LEU MD1 1 28 PHE QE 2.334 . 3.015 2.334 2.241 2.486 . 0 0 "[ . 1]" 1
807 1 47 TYR QE 1 49 ALA MB 2.490 . 3.346 2.927 2.254 3.405 0.059 9 0 "[ . 1]" 1
808 1 44 LEU MD1 1 47 TYR QE 2.547 . 3.358 3.352 3.003 3.420 0.062 5 0 "[ . 1]" 1
809 1 26 LEU MD1 1 54 PHE QE 2.209 . 2.819 2.238 2.099 2.476 . 0 0 "[ . 1]" 1
810 1 44 LEU MD2 1 47 TYR QE 2.068 . 2.603 1.947 1.856 2.054 . 0 0 "[ . 1]" 1
811 1 50 LEU HG 1 51 HIS HD2 2.460 . 3.217 2.810 2.374 2.980 . 0 0 "[ . 1]" 1
812 1 9 ALA MB 1 28 PHE QE 2.244 . 2.874 2.848 2.738 2.906 0.032 10 0 "[ . 1]" 1
813 1 26 LEU HB3 1 28 PHE QD 2.525 . 3.322 3.249 3.177 3.331 0.009 8 0 "[ . 1]" 1
814 1 9 ALA MB 1 28 PHE QD 2.482 . 3.252 2.245 2.176 2.293 . 0 0 "[ . 1]" 1
815 1 14 THR MG 1 16 TYR QE 2.439 . 3.182 2.957 2.716 3.212 0.030 1 0 "[ . 1]" 1
816 1 14 THR MG 1 16 TYR QD 2.608 . 3.458 3.510 3.478 3.547 0.089 3 0 "[ . 1]" 1
817 1 50 LEU MD1 1 60 PHE QE 2.620 . 3.393 2.707 2.256 3.171 . 0 0 "[ . 1]" 1
818 1 50 LEU MD1 1 51 HIS HD2 2.703 . 3.625 3.731 3.706 3.753 0.128 1 0 "[ . 1]" 1
819 1 23 ALA MB 1 28 PHE QE 2.245 . 2.875 2.072 1.952 2.166 . 0 0 "[ . 1]" 1
820 1 48 ALA MB 1 60 PHE QD 2.163 . 2.748 2.633 1.976 2.845 0.097 7 0 "[ . 1]" 1
821 1 23 ALA MB 1 47 TYR QE 2.445 . 3.192 3.019 2.893 3.208 0.016 3 0 "[ . 1]" 1
822 1 48 ALA MB 1 60 PHE QE 2.568 . 3.392 3.275 2.894 3.458 0.066 3 0 "[ . 1]" 1
823 1 23 ALA MB 1 54 PHE QE 2.670 . 3.561 3.663 3.626 3.690 0.129 10 0 "[ . 1]" 1
824 1 55 TYR QE 1 63 LEU HB2 2.501 . 3.283 1.952 1.847 2.026 . 0 0 "[ . 1]" 1
825 1 21 LEU MD2 1 28 PHE QD 2.315 . 2.985 2.566 2.345 2.796 . 0 0 "[ . 1]" 1
826 1 55 TYR QE 1 63 LEU MD1 2.156 . 2.737 1.906 1.838 1.964 . 0 0 "[ . 1]" 1
827 1 50 LEU MD2 1 64 PHE QD 2.511 . 3.299 2.553 2.393 2.775 . 0 0 "[ . 1]" 1
828 1 50 LEU MD2 1 60 PHE QE 2.451 . 3.202 2.890 2.480 3.228 0.026 10 0 "[ . 1]" 1
829 1 50 LEU MD2 1 51 HIS HD2 2.504 . 3.288 2.899 2.627 3.155 . 0 0 "[ . 1]" 1
830 1 37 HIS HD2 1 59 HIS HE1 2.316 . 2.986 2.475 2.326 2.672 . 0 0 "[ . 1]" 1
831 1 38 CYS HA 1 59 HIS HE1 2.986 2.084 3.888 4.000 3.963 4.046 0.158 5 0 "[ . 1]" 1
832 1 19 GLU HB2 1 29 HIS HD2 2.238 . 2.864 2.674 2.349 2.880 0.016 1 0 "[ . 1]" 1
833 1 19 GLU HB3 1 29 HIS HD2 2.435 . 3.176 2.469 2.163 2.713 . 0 0 "[ . 1]" 1
834 1 15 VAL MG1 1 29 HIS HD2 2.229 . 2.850 2.759 2.662 2.855 0.005 8 0 "[ . 1]" 1
835 1 37 HIS HE1 1 63 LEU MD2 2.221 . 2.838 2.885 2.855 2.903 0.065 2 0 "[ . 1]" 1
836 1 37 HIS HE1 1 63 LEU MD1 2.563 . 3.384 3.075 2.926 3.190 . 0 0 "[ . 1]" 1
837 1 26 LEU MD1 1 28 PHE HZ 2.395 . 3.112 3.158 3.131 3.174 0.062 3 0 "[ . 1]" 1
838 1 33 PHE HZ 1 47 TYR QE 2.596 . 3.438 3.378 3.234 3.490 0.052 5 0 "[ . 1]" 1
839 1 47 TYR HA 1 56 CYS HA 2.650 . 3.540 3.479 3.294 3.589 0.049 1 0 "[ . 1]" 1
840 1 33 PHE HB3 1 33 PHE QD 2.995 2.037 3.953 2.714 2.679 2.750 . 0 0 "[ . 1]" 1
841 1 33 PHE HZ 1 44 LEU MD2 2.599 . 3.444 1.918 1.768 2.127 . 0 0 "[ . 1]" 1
842 1 33 PHE QE 1 44 LEU MD2 2.559 . 3.378 3.001 2.816 3.263 . 0 0 "[ . 1]" 1
843 1 42 LEU QD 1 47 TYR HA 2.442 . 3.187 2.579 2.300 2.773 . 0 0 "[ . 1]" 1
844 1 21 LEU MD1 1 33 PHE QE 2.129 . 2.696 2.748 2.713 2.777 0.081 10 0 "[ . 1]" 1
845 1 23 ALA MB 1 33 PHE QE 2.191 . 2.791 2.964 2.925 3.005 0.214 8 0 "[ . 1]" 1
846 1 23 ALA MB 1 33 PHE HZ 2.263 . 2.903 2.781 2.715 2.882 . 0 0 "[ . 1]" 1
847 1 21 LEU MD2 1 33 PHE QE 2.230 . 2.851 2.304 2.220 2.445 . 0 0 "[ . 1]" 1
848 1 15 VAL MG2 1 28 PHE HA 2.650 . 3.528 1.992 1.931 2.064 . 0 0 "[ . 1]" 1
849 1 10 ALA HA 1 54 PHE QE 2.729 . 3.660 2.296 2.005 2.800 . 0 0 "[ . 1]" 1
850 1 54 PHE HA 1 54 PHE QD 2.850 . 3.741 3.071 2.975 3.145 . 0 0 "[ . 1]" 1
851 1 33 PHE QE 1 43 SER HA 2.428 . 3.165 2.893 2.757 3.143 . 0 0 "[ . 1]" 1
852 1 33 PHE QD 1 43 SER HA 2.616 . 3.472 3.260 3.178 3.353 . 0 0 "[ . 1]" 1
853 1 49 ALA HA 1 54 PHE HA 2.124 . 2.688 2.228 2.123 2.310 . 0 0 "[ . 1]" 1
854 1 22 VAL HA 1 27 ILE HA 2.326 . 3.002 2.401 2.358 2.461 . 0 0 "[ . 1]" 1
855 1 22 VAL HA 1 22 VAL HB 2.621 . 3.480 2.393 2.364 2.419 . 0 0 "[ . 1]" 1
856 1 49 ALA MB 1 54 PHE HA 2.464 . 3.223 3.256 3.223 3.277 0.054 8 0 "[ . 1]" 1
857 1 34 CYS HA 1 42 LEU HG 2.209 . 2.819 2.103 1.990 2.266 . 0 0 "[ . 1]" 1
858 1 22 VAL HA 1 22 VAL MG2 2.084 . 2.627 2.454 2.405 2.494 . 0 0 "[ . 1]" 1
859 1 22 VAL HA 1 27 ILE MD 2.535 . 3.338 3.102 3.003 3.209 . 0 0 "[ . 1]" 1
860 1 34 CYS HA 1 42 LEU QD 2.506 . 3.291 2.725 2.386 2.906 . 0 0 "[ . 1]" 1
861 1 44 LEU HA 1 47 TYR QD 2.422 . 3.185 2.670 2.428 2.934 . 0 0 "[ . 1]" 1
862 1 8 CYS HA 1 28 PHE HA 2.240 . 2.867 2.657 2.489 2.851 . 0 0 "[ . 1]" 1
863 1 35 CYS HA 1 55 TYR HA 2.107 . 2.662 2.511 2.311 2.685 0.023 7 0 "[ . 1]" 1
864 1 7 THR HA 1 14 THR HA 1.766 . 2.156 2.080 2.026 2.126 . 0 0 "[ . 1]" 1
865 1 12 GLN HA 1 12 GLN HB2 2.342 . 3.027 2.998 2.994 3.002 . 0 0 "[ . 1]" 1
866 1 17 PRO HA 1 17 PRO HB3 2.217 . 2.832 2.292 2.284 2.305 . 0 0 "[ . 1]" 1
867 1 34 CYS HB2 1 39 HIS HA 2.297 . 2.957 3.180 3.140 3.199 0.242 2 0 "[ . 1]" 1
868 1 19 GLU HA 1 19 GLU HG3 2.520 . 3.314 3.123 2.953 3.206 . 0 0 "[ . 1]" 1
869 1 53 GLU HA 1 53 GLU HB2 2.424 . 3.159 3.039 3.031 3.047 . 0 0 "[ . 1]" 1
870 1 57 LYS HA 1 57 LYS QB 2.142 . 2.716 2.380 2.353 2.412 . 0 0 "[ . 1]" 1
871 1 36 LYS HA 1 36 LYS HD2 2.532 . 3.333 2.680 1.924 3.353 0.020 2 0 "[ . 1]" 1
872 1 57 LYS HA 1 57 LYS HG2 2.390 . 3.104 2.550 2.380 2.634 . 0 0 "[ . 1]" 1
873 1 7 THR HA 1 14 THR MG 2.289 . 2.944 3.032 2.952 3.077 0.133 8 0 "[ . 1]" 1
874 1 48 ALA MB 1 57 LYS HA 2.493 . 3.270 2.536 2.396 2.872 . 0 0 "[ . 1]" 1
875 1 21 LEU MD2 1 30 ASN HA 2.312 . 2.980 2.839 2.708 2.958 . 0 0 "[ . 1]" 1
876 1 7 THR HA 1 15 VAL MG2 2.290 . 2.946 2.705 2.595 2.797 . 0 0 "[ . 1]" 1
877 1 38 CYS HB2 1 59 HIS HE1 2.358 . 3.053 3.175 3.156 3.191 0.138 4 0 "[ . 1]" 1
878 1 15 VAL HA 1 29 HIS HD2 2.577 . 3.383 3.420 3.402 3.456 0.073 7 0 "[ . 1]" 1
879 1 55 TYR HB3 1 55 TYR QD 2.979 . 3.973 2.438 2.417 2.502 . 0 0 "[ . 1]" 1
880 1 60 PHE HA 1 60 PHE QD 2.173 . 2.763 2.351 1.880 2.788 0.025 6 0 "[ . 1]" 1
881 1 60 PHE HA 1 64 PHE QD 2.586 . 3.439 3.500 3.454 3.528 0.089 8 0 "[ . 1]" 1
882 1 39 HIS HA 1 39 HIS QB 2.178 . 2.771 2.237 2.146 2.449 . 0 0 "[ . 1]" 1
883 1 14 THR HA 1 14 THR HB 2.216 . 2.830 2.956 2.944 2.970 0.140 9 0 "[ . 1]" 1
884 1 62 GLN HA 1 62 GLN HG3 2.356 . 3.050 2.974 2.858 3.023 . 0 0 "[ . 1]" 1
885 1 61 GLN HA 1 61 GLN HB3 2.317 . 2.988 2.509 2.485 2.531 . 0 0 "[ . 1]" 1
886 1 57 LYS QB 1 58 PRO HD3 2.296 . 2.955 2.071 1.918 2.413 . 0 0 "[ . 1]" 1
887 1 25 LYS HA 1 25 LYS HB3 2.257 . 2.894 2.939 2.594 2.988 0.094 5 0 "[ . 1]" 1
888 1 25 LYS HA 1 25 LYS HB2 2.037 . 2.556 2.541 2.450 2.807 0.251 1 0 "[ . 1]" 1
889 1 10 ALA MB 1 32 CYS HB2 2.444 . 3.273 3.259 3.161 3.322 0.049 1 0 "[ . 1]" 1
890 1 25 LYS HA 1 25 LYS HG2 2.521 . 3.316 3.131 2.882 3.459 0.143 1 0 "[ . 1]" 1
891 1 25 LYS HA 1 25 LYS HG3 2.332 . 3.012 2.428 2.180 2.528 . 0 0 "[ . 1]" 1
892 1 35 CYS HB2 1 40 THR MG 2.452 . 3.203 2.959 2.745 3.258 0.055 1 0 "[ . 1]" 1
893 1 7 THR HB 1 7 THR MG 1.821 . 2.236 2.140 2.135 2.146 . 0 0 "[ . 1]" 1
894 1 15 VAL MG1 1 20 ARG HA 2.011 . 2.517 1.855 1.804 1.882 . 0 0 "[ . 1]" 1
895 1 54 PHE HB2 1 54 PHE QD 2.332 . 3.012 2.440 2.367 2.551 . 0 0 "[ . 1]" 1
896 1 47 TYR HB3 1 47 TYR QD 2.286 . 2.939 2.384 2.342 2.437 . 0 0 "[ . 1]" 1
897 1 55 TYR QD 1 59 HIS HB3 2.202 . 2.808 2.792 2.626 2.830 0.022 3 0 "[ . 1]" 1
898 1 59 HIS HB3 1 59 HIS HD2 2.484 . 3.255 3.298 3.282 3.315 0.060 1 0 "[ . 1]" 1
899 1 51 HIS QB 1 51 HIS HD2 2.613 . 3.466 3.016 2.941 3.070 . 0 0 "[ . 1]" 1
900 1 60 PHE HB3 1 60 PHE QD 2.613 . 3.425 2.274 2.240 2.356 . 0 0 "[ . 1]" 1
901 1 60 PHE HB2 1 60 PHE QD 2.997 2.037 3.957 2.594 2.388 2.760 . 0 0 "[ . 1]" 1
902 1 64 PHE HB2 1 64 PHE QD 2.961 2.022 3.900 2.450 2.358 2.565 . 0 0 "[ . 1]" 1
903 1 55 TYR QE 1 59 HIS HB3 2.335 . 3.016 2.707 2.479 2.898 . 0 0 "[ . 1]" 1
904 1 28 PHE HB2 1 28 PHE QD 2.208 . 2.817 2.770 2.760 2.782 . 0 0 "[ . 1]" 1
905 1 33 PHE HB2 1 33 PHE QD 2.959 2.021 3.897 2.067 2.048 2.087 . 0 0 "[ . 1]" 1
906 1 37 HIS HD2 1 38 CYS HB3 2.727 . 3.657 3.286 3.002 3.613 . 0 0 "[ . 1]" 1
907 1 37 HIS QB 1 37 HIS HD2 2.402 . 3.123 2.804 2.768 2.871 . 0 0 "[ . 1]" 1
908 1 51 HIS HA 1 51 HIS QB 2.169 . 2.757 2.187 2.178 2.195 . 0 0 "[ . 1]" 1
909 1 37 HIS HA 1 37 HIS QB 2.214 . 2.827 2.403 2.398 2.417 . 0 0 "[ . 1]" 1
910 1 59 HIS HA 1 59 HIS HB3 2.078 . 2.618 2.600 2.577 2.619 0.001 10 0 "[ . 1]" 1
911 1 35 CYS HA 1 35 CYS HB3 2.309 . 2.976 3.014 2.997 3.027 0.051 7 0 "[ . 1]" 1
912 1 24 ASP HA 1 24 ASP HB2 2.348 . 3.025 2.845 2.582 2.984 . 0 0 "[ . 1]" 1
913 1 33 PHE HA 1 33 PHE HB2 2.480 . 3.249 2.518 2.502 2.536 . 0 0 "[ . 1]" 1
914 1 57 LYS HA 1 60 PHE HB3 2.453 . 3.205 2.680 2.408 2.955 . 0 0 "[ . 1]" 1
915 1 57 LYS HA 1 60 PHE HB2 2.650 . 3.528 3.005 2.586 3.232 . 0 0 "[ . 1]" 1
916 1 36 LYS QE 1 36 LYS HG3 2.520 . 3.314 2.185 2.126 2.281 . 0 0 "[ . 1]" 1
917 1 36 LYS QE 1 36 LYS HG2 2.494 . 3.272 3.199 3.150 3.314 0.042 10 0 "[ . 1]" 1
918 1 36 LYS HD2 1 36 LYS QE 2.432 . 3.171 2.197 2.099 2.302 . 0 0 "[ . 1]" 1
919 1 36 LYS HD3 1 36 LYS QE 2.356 . 3.050 2.354 2.314 2.434 . 0 0 "[ . 1]" 1
920 1 48 ALA MB 1 60 PHE HB2 2.444 . 3.191 2.482 2.401 2.647 . 0 0 "[ . 1]" 1
921 1 48 ALA MB 1 60 PHE HB3 2.569 . 3.394 3.066 2.882 3.213 . 0 0 "[ . 1]" 1
922 1 42 LEU QD 1 47 TYR HB2 2.565 . 3.387 1.806 1.750 1.867 . 0 0 "[ . 1]" 1
923 1 42 LEU QD 1 54 PHE HB2 2.593 . 3.433 3.333 3.274 3.394 . 0 0 "[ . 1]" 1
924 1 54 PHE HB3 1 54 PHE QD 2.616 . 3.586 2.424 2.349 2.495 . 0 0 "[ . 1]" 1
925 1 64 PHE HB3 1 64 PHE QD 2.868 . 3.856 2.737 2.660 2.838 . 0 0 "[ . 1]" 1
926 1 53 GLU HB2 1 55 TYR QE 2.459 . 3.215 3.089 2.806 3.251 0.036 1 0 "[ . 1]" 1
927 1 28 PHE HB3 1 28 PHE QD 2.906 . 3.871 2.112 2.070 2.155 . 0 0 "[ . 1]" 1
928 1 28 PHE HA 1 28 PHE HB3 2.498 . 3.278 2.232 2.211 2.257 . 0 0 "[ . 1]" 1
929 1 18 MET HA 1 18 MET QB 2.006 . 2.509 2.318 2.309 2.324 . 0 0 "[ . 1]" 1
930 1 18 MET QB 1 18 MET HG3 2.219 . 2.835 2.295 2.272 2.309 . 0 0 "[ . 1]" 1
931 1 18 MET QB 1 18 MET HG2 2.289 . 2.944 2.367 2.354 2.381 . 0 0 "[ . 1]" 1
932 1 53 GLU HB3 1 55 TYR QE 2.400 . 3.120 2.777 2.428 3.096 . 0 0 "[ . 1]" 1
933 1 50 LEU HA 1 50 LEU HB2 2.359 . 3.054 2.448 2.397 2.513 . 0 0 "[ . 1]" 1
934 1 10 ALA MB 1 28 PHE HB2 2.525 . 3.322 2.865 2.661 3.076 . 0 0 "[ . 1]" 1
935 1 10 ALA MB 1 33 PHE HB3 1.993 . 2.489 2.012 1.918 2.076 . 0 0 "[ . 1]" 1
936 1 27 ILE HB 1 27 ILE HG13 2.085 . 2.628 2.419 2.402 2.438 . 0 0 "[ . 1]" 1
937 1 44 LEU HB3 1 44 LEU MD1 2.119 . 2.680 2.335 2.275 2.392 . 0 0 "[ . 1]" 1
938 1 44 LEU HB3 1 44 LEU MD2 2.535 . 3.317 3.215 3.200 3.242 . 0 0 "[ . 1]" 1
939 1 50 LEU HB2 1 50 LEU HG 2.252 . 2.886 2.944 2.923 2.964 0.078 8 0 "[ . 1]" 1
940 1 50 LEU HB3 1 50 LEU MD2 2.319 . 2.991 2.260 2.238 2.287 . 0 0 "[ . 1]" 1
941 1 50 LEU HB2 1 50 LEU MD2 2.218 . 2.833 2.591 2.506 2.664 . 0 0 "[ . 1]" 1
942 1 26 LEU MD1 1 54 PHE HZ 2.422 . 3.156 2.016 1.833 2.163 . 0 0 "[ . 1]" 1
943 1 44 LEU MD2 1 47 TYR QD 2.553 . 3.368 3.432 3.391 3.467 0.099 6 0 "[ . 1]" 1
944 1 22 VAL MG2 1 27 ILE HA 2.736 . 3.672 3.104 2.953 3.203 . 0 0 "[ . 1]" 1
945 1 40 THR HB 1 40 THR MG 1.821 . 2.236 2.123 2.083 2.145 . 0 0 "[ . 1]" 1
946 1 7 THR MG 1 14 THR HA 2.141 . 2.714 2.411 2.227 2.578 . 0 0 "[ . 1]" 1
947 1 63 LEU HA 1 63 LEU HB3 2.331 . 3.010 2.494 2.486 2.508 . 0 0 "[ . 1]" 1
948 1 35 CYS HB3 1 42 LEU QD 2.375 . 3.080 2.908 2.818 2.984 . 0 0 "[ . 1]" 1
949 1 40 THR MG 1 56 CYS QB 2.565 . 3.387 2.297 2.003 2.683 . 0 0 "[ . 1]" 1
950 1 35 CYS HB3 1 40 THR MG 2.376 . 3.081 2.476 2.039 3.205 0.124 7 0 "[ . 1]" 1
951 1 57 LYS QB 1 57 LYS HG2 2.478 . 3.245 2.337 2.318 2.365 . 0 0 "[ . 1]" 1
952 1 26 LEU MD1 1 26 LEU HG 2.059 . 2.589 2.121 2.113 2.128 . 0 0 "[ . 1]" 1
953 1 44 LEU MD1 1 44 LEU HG 1.858 . 2.289 2.102 2.085 2.121 . 0 0 "[ . 1]" 1
954 1 50 LEU HB2 1 50 LEU MD1 2.250 . 2.883 2.213 2.157 2.249 . 0 0 "[ . 1]" 1
955 1 21 LEU HB2 1 21 LEU MD1 2.233 . 2.857 2.117 2.093 2.148 . 0 0 "[ . 1]" 1
956 1 20 ARG HB3 1 20 ARG HG3 2.328 . 3.006 2.979 2.947 2.993 . 0 0 "[ . 1]" 1
957 1 27 ILE HB 1 27 ILE HG12 2.527 . 3.325 2.478 2.442 2.500 . 0 0 "[ . 1]" 1
958 1 27 ILE HG12 1 27 ILE MG 2.408 . 3.133 3.127 3.116 3.134 0.001 5 0 "[ . 1]" 1
959 1 21 LEU MD1 1 21 LEU HG 1.959 . 2.439 2.128 2.114 2.134 . 0 0 "[ . 1]" 1
960 1 50 LEU HB3 1 50 LEU HG 2.480 . 3.249 2.582 2.536 2.625 . 0 0 "[ . 1]" 1
961 1 27 ILE MD 1 27 ILE HG12 2.266 . 2.908 2.108 2.102 2.113 . 0 0 "[ . 1]" 1
962 1 21 LEU MD1 1 44 LEU MD1 2.507 . 3.293 3.320 3.264 3.350 0.057 1 0 "[ . 1]" 1
963 1 50 LEU MD1 1 50 LEU HG 2.001 . 2.501 2.074 2.068 2.090 . 0 0 "[ . 1]" 1
964 1 21 LEU MD1 1 44 LEU MD2 2.328 . 3.006 2.020 1.963 2.054 . 0 0 "[ . 1]" 1
965 1 22 VAL MG1 1 27 ILE MD 2.443 . 3.265 3.199 3.081 3.286 0.021 4 0 "[ . 1]" 1
966 1 26 LEU MD1 1 26 LEU MD2 1.744 . 2.124 2.073 2.051 2.089 . 0 0 "[ . 1]" 1
967 1 44 LEU MD1 1 44 LEU MD2 1.741 . 2.120 2.068 2.046 2.094 . 0 0 "[ . 1]" 1
968 1 7 THR MG 1 14 THR MG 2.212 . 2.824 2.894 2.874 2.928 0.104 1 0 "[ . 1]" 1
969 1 27 ILE MD 1 27 ILE MG 1.867 . 2.303 1.892 1.843 1.924 . 0 0 "[ . 1]" 1
970 1 22 VAL MG2 1 27 ILE MD 1.919 . 2.379 1.955 1.912 1.999 . 0 0 "[ . 1]" 1
971 1 50 LEU MD1 1 50 LEU MD2 1.852 . 2.281 2.011 1.988 2.033 . 0 0 "[ . 1]" 1
972 1 42 LEU HB3 1 42 LEU QD 2.678 . 3.257 2.128 2.068 2.160 . 0 0 "[ . 1]" 1
973 1 55 TYR QD 1 63 LEU MD1 2.945 2.036 3.854 3.451 3.349 3.578 . 0 0 "[ . 1]" 1
974 1 23 ALA HA 1 23 ALA MB 1.808 . 2.217 2.197 2.182 2.207 . 0 0 "[ . 1]" 1
975 1 63 LEU MD1 1 63 LEU HG 2.111 . 2.668 2.101 2.094 2.108 . 0 0 "[ . 1]" 1
976 1 21 LEU MD2 1 44 LEU MD2 2.374 . 3.078 1.967 1.901 2.059 . 0 0 "[ . 1]" 1
977 1 63 LEU HB3 1 63 LEU MD1 2.312 . 2.980 2.486 2.454 2.520 . 0 0 "[ . 1]" 1
978 1 23 ALA MB 1 44 LEU MD2 2.148 . 2.725 2.652 2.489 2.834 0.109 3 0 "[ . 1]" 1
979 1 21 LEU MD1 1 21 LEU MD2 1.895 . 2.344 1.987 1.972 2.014 . 0 0 "[ . 1]" 1
980 1 21 LEU MD2 1 23 ALA MB 2.131 . 2.699 2.193 2.019 2.476 . 0 0 "[ . 1]" 1
981 1 33 PHE QD 1 42 LEU QD 2.476 . 3.243 2.715 2.565 2.816 . 0 0 "[ . 1]" 1
982 1 33 PHE QE 1 42 LEU QD 2.643 . 3.516 3.583 3.542 3.629 0.113 4 0 "[ . 1]" 1
983 1 42 LEU QD 1 47 TYR HB3 2.654 . 3.534 2.205 2.005 2.373 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 104
_Distance_constraint_stats_list.Viol_count 174
_Distance_constraint_stats_list.Viol_total 139.550
_Distance_constraint_stats_list.Viol_max 0.299
_Distance_constraint_stats_list.Viol_rms 0.0401
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0134
_Distance_constraint_stats_list.Viol_average_violations_only 0.0802
_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 7 THR 0.021 0.021 9 0 "[ . 1]"
1 8 CYS 0.000 0.000 . 0 "[ . 1]"
1 9 ALA 0.343 0.061 7 0 "[ . 1]"
1 10 ALA 0.000 0.000 . 0 "[ . 1]"
1 11 CYS 0.000 0.000 . 0 "[ . 1]"
1 12 GLN 0.021 0.021 9 0 "[ . 1]"
1 14 THR 0.021 0.021 9 0 "[ . 1]"
1 15 VAL 0.407 0.115 6 0 "[ . 1]"
1 17 PRO 0.000 0.000 . 0 "[ . 1]"
1 18 MET 0.000 0.000 . 0 "[ . 1]"
1 19 GLU 0.056 0.034 7 0 "[ . 1]"
1 20 ARG 0.725 0.149 7 0 "[ . 1]"
1 21 LEU 0.786 0.088 8 0 "[ . 1]"
1 22 VAL 2.093 0.165 8 0 "[ . 1]"
1 23 ALA 1.014 0.115 6 0 "[ . 1]"
1 24 ASP 1.289 0.254 9 0 "[ . 1]"
1 25 LYS 1.773 0.254 9 0 "[ . 1]"
1 26 LEU 2.166 0.254 9 0 "[ . 1]"
1 27 ILE 1.318 0.165 8 0 "[ . 1]"
1 28 PHE 1.894 0.115 6 0 "[ . 1]"
1 29 HIS 0.000 0.000 . 0 "[ . 1]"
1 30 ASN 0.056 0.034 7 0 "[ . 1]"
1 31 SER 0.000 0.000 . 0 "[ . 1]"
1 32 CYS 1.267 0.173 6 0 "[ . 1]"
1 33 PHE 0.806 0.098 3 0 "[ . 1]"
1 34 CYS 0.000 0.000 . 0 "[ . 1]"
1 35 CYS 0.000 0.000 . 0 "[ . 1]"
1 36 LYS 0.549 0.100 8 0 "[ . 1]"
1 37 HIS 0.000 0.000 . 0 "[ . 1]"
1 38 CYS 0.000 0.000 . 0 "[ . 1]"
1 39 HIS 0.010 0.010 2 0 "[ . 1]"
1 40 THR 0.549 0.100 8 0 "[ . 1]"
1 41 LYS 0.737 0.141 7 0 "[ . 1]"
1 42 LEU 0.000 0.000 . 0 "[ . 1]"
1 43 SER 0.000 0.000 . 0 "[ . 1]"
1 44 LEU 4.752 0.299 6 0 "[ . 1]"
1 46 SER 0.737 0.141 7 0 "[ . 1]"
1 47 TYR 3.139 0.299 6 0 "[ . 1]"
1 48 ALA 0.032 0.010 9 0 "[ . 1]"
1 49 ALA 0.390 0.082 8 0 "[ . 1]"
1 50 LEU 0.933 0.088 8 0 "[ . 1]"
1 51 HIS 0.000 0.000 . 0 "[ . 1]"
1 53 GLU 0.000 0.000 . 0 "[ . 1]"
1 54 PHE 0.701 0.082 8 0 "[ . 1]"
1 55 TYR 3.298 0.299 6 0 "[ . 1]"
1 56 CYS 0.549 0.100 8 0 "[ . 1]"
1 57 LYS 0.000 0.000 . 0 "[ . 1]"
1 58 PRO 0.733 0.123 5 0 "[ . 1]"
1 59 HIS 0.000 0.000 . 0 "[ . 1]"
1 60 PHE 1.673 0.137 2 0 "[ . 1]"
1 61 GLN 0.733 0.123 5 0 "[ . 1]"
1 62 GLN 0.000 0.000 . 0 "[ . 1]"
1 63 LEU 4.228 0.299 6 0 "[ . 1]"
1 64 PHE 1.230 0.088 8 0 "[ . 1]"
1 65 LYS 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 CYS HB2 1 12 GLN HA 2.420 . 3.152 2.743 2.702 2.771 . 0 0 "[ . 1]" 2
2 1 22 VAL MG2 1 25 LYS H 2.190 . 2.789 2.518 2.397 2.740 . 0 0 "[ . 1]" 2
3 1 21 LEU HA 1 22 VAL MG1 2.435 . 3.176 3.074 3.028 3.135 . 0 0 "[ . 1]" 2
4 1 25 LYS H 1 25 LYS HB3 2.845 . 3.857 3.239 3.081 3.623 . 0 0 "[ . 1]" 2
5 1 33 PHE HB2 1 34 CYS H 2.813 . 3.766 3.450 3.338 3.526 . 0 0 "[ . 1]" 2
6 1 35 CYS HB3 1 40 THR H 2.397 . 3.115 2.453 2.362 2.526 . 0 0 "[ . 1]" 2
7 1 41 LYS H 1 41 LYS QB 2.432 . 3.171 2.309 2.193 3.006 . 0 0 "[ . 1]" 2
8 1 43 SER H 1 43 SER QB 2.808 . 3.793 2.562 2.432 2.663 . 0 0 "[ . 1]" 2
9 1 47 TYR QD 1 49 ALA HA 2.499 . 3.280 3.286 3.085 3.362 0.082 8 0 "[ . 1]" 2
10 1 36 LYS H 1 55 TYR HA 2.062 . 2.594 2.159 2.124 2.184 . 0 0 "[ . 1]" 2
11 1 24 ASP HB2 1 25 LYS H 2.385 . 3.096 3.072 2.518 3.350 0.254 9 0 "[ . 1]" 2
12 1 61 GLN QG 1 62 GLN H 2.723 . 3.650 2.269 2.134 2.420 . 0 0 "[ . 1]" 2
13 1 37 HIS QB 1 63 LEU MD1 2.365 . 3.064 1.905 1.848 2.000 . 0 0 "[ . 1]" 2
14 1 60 PHE HA 1 63 LEU MD1 2.623 . 3.483 3.576 3.540 3.620 0.137 2 0 "[ . 1]" 2
15 1 55 TYR QE 1 63 LEU MD2 2.723 . 3.650 3.705 3.673 3.734 0.084 8 0 "[ . 1]" 2
16 1 9 ALA H 1 15 VAL MG1 3.879 . 5.760 5.606 5.528 5.745 . 0 0 "[ . 1]" 2
17 1 11 CYS H 1 29 HIS HE1 3.886 . 5.774 5.069 5.008 5.143 . 0 0 "[ . 1]" 2
18 1 23 ALA H 1 25 LYS H 2.859 . 3.881 3.348 3.059 3.493 . 0 0 "[ . 1]" 2
19 1 23 ALA HA 1 25 LYS H 3.435 . 4.910 3.743 3.503 4.003 . 0 0 "[ . 1]" 2
20 1 26 LEU HB3 1 27 ILE H 2.509 . 3.296 2.988 2.792 3.114 . 0 0 "[ . 1]" 2
21 1 21 LEU HB3 1 28 PHE H 3.100 . 4.301 3.857 3.809 3.924 . 0 0 "[ . 1]" 2
22 1 8 CYS HB2 1 29 HIS H 2.998 . 4.121 2.568 2.483 2.674 . 0 0 "[ . 1]" 2
23 1 15 VAL HB 1 29 HIS H 4.261 . 6.530 4.622 4.568 4.684 . 0 0 "[ . 1]" 2
24 1 19 GLU HB2 1 30 ASN H 3.178 . 4.440 4.275 3.823 4.474 0.034 7 0 "[ . 1]" 2
25 1 31 SER HB2 1 32 CYS H 3.528 . 5.084 3.996 3.858 4.127 . 0 0 "[ . 1]" 2
26 1 29 HIS H 1 33 PHE H 4.209 . 6.424 5.725 5.519 5.860 . 0 0 "[ . 1]" 2
27 1 21 LEU MD1 1 33 PHE H 3.890 . 5.782 4.740 4.653 4.799 . 0 0 "[ . 1]" 2
28 1 37 HIS H 1 55 TYR HB3 3.796 . 5.597 4.662 4.453 4.797 . 0 0 "[ . 1]" 2
29 1 36 LYS H 1 40 THR H 3.737 . 5.482 5.530 5.408 5.582 0.100 8 0 "[ . 1]" 2
30 1 39 HIS HA 1 40 THR H 1.888 . 2.334 2.141 1.898 2.293 . 0 0 "[ . 1]" 2
31 1 33 PHE QR 1 42 LEU H 4.108 2.389 5.827 5.475 5.274 5.597 . 0 0 "[ . 1]" 2
32 1 42 LEU HA 1 46 SER H 3.196 . 4.473 3.736 3.372 4.084 . 0 0 "[ . 1]" 2
33 1 41 LYS HB3 1 46 SER H 4.103 . 6.207 6.281 6.213 6.348 0.141 7 0 "[ . 1]" 2
34 1 53 GLU H 1 55 TYR QE 3.938 . 5.877 5.447 5.223 5.631 . 0 0 "[ . 1]" 2
35 1 50 LEU HA 1 53 GLU H 3.397 . 4.839 3.858 3.756 3.919 . 0 0 "[ . 1]" 2
36 1 36 LYS HD2 1 54 PHE H 2.710 . 3.628 2.817 2.661 2.937 . 0 0 "[ . 1]" 2
37 1 57 LYS QB 1 59 HIS H 3.544 . 5.114 4.184 4.146 4.226 . 0 0 "[ . 1]" 2
38 1 58 PRO HB3 1 60 PHE H 3.592 . 5.205 5.278 5.199 5.328 0.123 5 0 "[ . 1]" 2
39 1 60 PHE H 1 61 GLN HB2 3.467 . 4.970 4.368 4.316 4.408 . 0 0 "[ . 1]" 2
40 1 48 ALA MB 1 61 GLN H 3.790 . 5.585 4.677 4.560 4.805 . 0 0 "[ . 1]" 2
41 1 61 GLN HA 1 64 PHE H 2.839 . 3.847 3.450 3.423 3.501 . 0 0 "[ . 1]" 2
42 1 61 GLN HB2 1 65 LYS H 3.416 . 4.875 3.811 3.446 4.039 . 0 0 "[ . 1]" 2
43 1 32 CYS H 1 44 LEU HB2 4.447 2.192 6.702 6.829 6.785 6.875 0.173 6 0 "[ . 1]" 2
44 1 8 CYS HB2 1 32 CYS H 4.417 . 6.856 6.135 6.073 6.187 . 0 0 "[ . 1]" 2
45 1 26 LEU MD1 1 54 PHE QE 2.346 . 3.034 1.864 1.785 1.937 . 0 0 "[ . 1]" 2
46 1 42 LEU QD 1 47 TYR QD 2.667 . 3.467 3.198 3.083 3.251 . 0 0 "[ . 1]" 2
47 1 55 TYR QD 1 64 PHE QR 2.590 . 3.428 3.170 2.882 3.278 . 0 0 "[ . 1]" 2
48 1 28 PHE HA 1 28 PHE QD 2.274 . 2.920 3.001 2.974 3.018 0.098 3 0 "[ . 1]" 2
49 1 47 TYR HA 1 47 TYR QD 2.480 . 3.249 3.167 2.995 3.293 0.044 7 0 "[ . 1]" 2
50 1 55 TYR QE 1 60 PHE HA 2.507 . 3.316 3.132 3.055 3.231 . 0 0 "[ . 1]" 2
51 1 33 PHE HB2 1 54 PHE QD 2.222 . 2.839 2.636 2.501 2.696 . 0 0 "[ . 1]" 2
52 1 55 TYR HB2 1 60 PHE QD 2.586 . 3.422 2.586 2.262 2.728 . 0 0 "[ . 1]" 2
53 1 53 GLU HB2 1 55 TYR QE 2.623 . 3.457 2.821 2.357 3.067 . 0 0 "[ . 1]" 2
54 1 36 LYS HD2 1 55 TYR QE 2.387 . 3.099 2.765 2.425 3.067 . 0 0 "[ . 1]" 2
55 1 21 LEU HB3 1 28 PHE QD 2.652 . 3.531 3.321 3.264 3.438 . 0 0 "[ . 1]" 2
56 1 44 LEU MD2 1 47 TYR QD 2.384 . 3.094 3.369 3.339 3.393 0.299 6 0 "[ . 1]" 2
57 1 26 LEU HB3 1 28 PHE QE 2.512 . 3.301 2.774 2.513 3.031 . 0 0 "[ . 1]" 2
58 1 9 ALA MB 1 54 PHE QE 2.424 . 3.159 2.754 2.516 2.937 . 0 0 "[ . 1]" 2
59 1 21 LEU MD1 1 28 PHE QD 2.480 . 3.249 3.317 3.298 3.337 0.088 8 0 "[ . 1]" 2
60 1 50 LEU MD2 1 64 PHE QR 2.326 . 3.002 2.252 2.156 2.395 . 0 0 "[ . 1]" 2
61 1 39 HIS HA 1 39 HIS HD2 2.882 . 3.791 3.484 2.684 3.801 0.010 2 0 "[ . 1]" 2
62 1 33 PHE QD 1 54 PHE QD 2.357 . 3.051 2.476 2.387 2.616 . 0 0 "[ . 1]" 2
63 1 28 PHE QD 1 33 PHE QR 2.576 . 3.405 2.872 2.813 2.947 . 0 0 "[ . 1]" 2
64 1 28 PHE QE 1 33 PHE QR 2.654 . 3.534 2.721 2.652 2.758 . 0 0 "[ . 1]" 2
65 1 47 TYR HA 1 48 ALA MB 2.654 . 3.534 3.533 3.517 3.544 0.010 9 0 "[ . 1]" 2
66 1 34 CYS HA 1 42 LEU QD 2.546 . 3.356 2.685 2.372 2.853 . 0 0 "[ . 1]" 2
67 1 42 LEU QD 1 54 PHE HA 2.654 . 3.534 1.879 1.866 1.890 . 0 0 "[ . 1]" 2
68 1 19 GLU HA 1 19 GLU HB2 2.172 . 2.762 2.376 2.188 2.504 . 0 0 "[ . 1]" 2
69 1 19 GLU HA 1 19 GLU HB3 2.330 . 3.009 2.238 2.195 2.275 . 0 0 "[ . 1]" 2
70 1 17 PRO HB3 1 18 MET HA 2.398 . 3.117 2.759 2.417 2.940 . 0 0 "[ . 1]" 2
71 1 58 PRO HA 1 58 PRO HB3 2.109 . 2.665 2.292 2.261 2.303 . 0 0 "[ . 1]" 2
72 1 7 THR MG 1 12 GLN HA 1.995 . 2.493 2.355 2.184 2.514 0.021 9 0 "[ . 1]" 2
73 1 8 CYS HA 1 15 VAL MG2 2.215 . 2.828 2.558 2.540 2.585 . 0 0 "[ . 1]" 2
74 1 21 LEU HA 1 21 LEU MD2 2.363 . 3.061 3.039 2.957 3.095 0.034 4 0 "[ . 1]" 2
75 1 9 ALA HA 1 12 GLN HG3 2.255 . 2.890 2.449 2.337 2.589 . 0 0 "[ . 1]" 2
76 1 20 ARG HA 1 20 ARG HG3 2.636 . 3.504 2.920 2.809 3.120 . 0 0 "[ . 1]" 2
77 1 18 MET HA 1 18 MET HG3 2.312 . 2.980 2.423 2.393 2.463 . 0 0 "[ . 1]" 2
78 1 10 ALA MB 1 28 PHE HB2 2.435 . 3.176 2.829 2.637 3.025 . 0 0 "[ . 1]" 2
79 1 35 CYS HB3 1 40 THR MG 2.307 . 2.972 2.059 1.811 2.351 . 0 0 "[ . 1]" 2
80 1 26 LEU HA 1 26 LEU HB2 2.233 . 2.856 2.481 2.447 2.495 . 0 0 "[ . 1]" 2
81 1 21 LEU HA 1 21 LEU HB3 2.052 . 2.578 2.567 2.547 2.593 0.015 2 0 "[ . 1]" 2
82 1 21 LEU HG 1 44 LEU MD2 2.454 . 3.207 2.785 2.723 2.823 . 0 0 "[ . 1]" 2
83 1 9 ALA MB 1 54 PHE QE 2.574 . 3.402 3.432 3.376 3.463 0.061 7 0 "[ . 1]" 2
84 1 9 ALA MB 1 28 PHE QE 2.347 . 3.036 2.519 2.388 2.607 . 0 0 "[ . 1]" 2
85 1 15 VAL MG1 1 29 HIS HE1 2.582 . 3.415 3.179 3.135 3.225 . 0 0 "[ . 1]" 2
86 1 21 LEU MD1 1 30 ASN HA 2.108 . 2.664 1.941 1.826 2.004 . 0 0 "[ . 1]" 2
87 1 22 VAL MG2 1 23 ALA HA 2.517 . 3.309 3.362 3.333 3.377 0.068 10 0 "[ . 1]" 2
88 1 26 LEU HA 1 26 LEU HB3 1.863 . 2.297 2.013 1.988 2.048 . 0 0 "[ . 1]" 2
89 1 26 LEU HA 1 26 LEU MD1 2.798 . 3.778 3.616 3.495 3.776 . 0 0 "[ . 1]" 2
90 1 14 THR HB 1 14 THR MG 1.729 . 2.103 1.878 1.830 1.919 . 0 0 "[ . 1]" 2
91 1 44 LEU HB2 1 44 LEU MD2 2.014 . 2.521 2.001 1.982 2.027 . 0 0 "[ . 1]" 2
92 1 22 VAL HB 1 22 VAL QG 2.031 . 2.547 1.885 1.879 1.892 . 0 0 "[ . 1]" 2
93 1 15 VAL MG1 1 20 ARG HB2 2.474 . 3.239 2.447 2.293 2.623 . 0 0 "[ . 1]" 2
94 1 20 ARG HG3 1 27 ILE MD 2.261 . 2.900 2.295 1.994 2.585 . 0 0 "[ . 1]" 2
95 1 20 ARG HG2 1 27 ILE MD 2.342 . 3.028 3.049 3.005 3.070 0.042 6 0 "[ . 1]" 2
96 1 26 LEU HB3 1 26 LEU MD1 1.724 . 2.096 1.951 1.934 1.961 . 0 0 "[ . 1]" 2
97 1 20 ARG HG2 1 22 VAL MG1 2.511 . 3.299 3.331 3.133 3.448 0.149 7 0 "[ . 1]" 2
98 1 22 VAL QG 1 27 ILE MG 2.598 . 3.442 3.550 3.522 3.607 0.165 8 0 "[ . 1]" 2
99 1 22 VAL QG 1 27 ILE MD 2.046 . 2.569 1.939 1.900 1.975 . 0 0 "[ . 1]" 2
100 1 15 VAL MG1 1 28 PHE QD 2.731 . 3.669 3.699 3.596 3.784 0.115 6 0 "[ . 1]" 2
101 1 15 VAL MG1 1 28 PHE HA 2.287 . 2.941 2.514 2.410 2.641 . 0 0 "[ . 1]" 2
102 1 63 LEU HA 1 63 LEU HB2 1.847 . 2.274 2.137 2.080 2.182 . 0 0 "[ . 1]" 2
103 1 21 LEU HB3 1 21 LEU MD2 2.068 . 2.603 1.937 1.931 1.942 . 0 0 "[ . 1]" 2
104 1 63 LEU HB2 1 63 LEU MD1 1.736 . 2.113 1.865 1.856 1.873 . 0 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 24
_Distance_constraint_stats_list.Viol_count 78
_Distance_constraint_stats_list.Viol_total 20.306
_Distance_constraint_stats_list.Viol_max 0.083
_Distance_constraint_stats_list.Viol_rms 0.0158
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.0260
_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 6 GLU 0.537 0.083 4 0 "[ . 1]"
1 8 CYS 0.000 0.000 . 0 "[ . 1]"
1 13 LYS 0.000 0.000 . 0 "[ . 1]"
1 15 VAL 0.537 0.083 4 0 "[ . 1]"
1 21 LEU 0.287 0.028 6 0 "[ . 1]"
1 23 ALA 0.432 0.062 2 0 "[ . 1]"
1 26 LEU 0.432 0.062 2 0 "[ . 1]"
1 28 PHE 0.287 0.028 6 0 "[ . 1]"
1 48 ALA 0.302 0.047 6 0 "[ . 1]"
1 50 LEU 0.109 0.043 6 0 "[ . 1]"
1 53 GLU 0.109 0.043 6 0 "[ . 1]"
1 55 TYR 0.302 0.047 6 0 "[ . 1]"
1 57 LYS 0.000 0.000 . 0 "[ . 1]"
1 59 HIS 0.320 0.050 10 0 "[ . 1]"
1 60 PHE 0.044 0.017 2 0 "[ . 1]"
1 61 GLN 0.000 0.000 . 0 "[ . 1]"
1 63 LEU 0.320 0.050 10 0 "[ . 1]"
1 64 PHE 0.044 0.017 2 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 6 GLU O 1 15 VAL H 1.800 . 2.300 1.810 1.774 1.891 0.026 6 0 "[ . 1]" 3
2 1 6 GLU O 1 15 VAL N 2.800 2.800 3.300 2.765 2.717 2.857 0.083 4 0 "[ . 1]" 3
3 1 8 CYS H 1 13 LYS O 1.800 . 2.300 2.005 1.934 2.077 . 0 0 "[ . 1]" 3
4 1 8 CYS N 1 13 LYS O 2.800 2.800 3.300 2.868 2.825 2.920 . 0 0 "[ . 1]" 3
5 1 23 ALA O 1 26 LEU H 1.800 . 2.300 1.870 1.769 1.938 0.031 6 0 "[ . 1]" 3
6 1 23 ALA O 1 26 LEU N 2.800 2.800 3.300 2.765 2.738 2.785 0.062 2 0 "[ . 1]" 3
7 1 23 ALA H 1 26 LEU O 1.800 . 2.300 2.129 2.042 2.230 . 0 0 "[ . 1]" 3
8 1 23 ALA N 1 26 LEU O 2.800 2.800 3.300 2.952 2.877 2.996 . 0 0 "[ . 1]" 3
9 1 21 LEU H 1 28 PHE O 1.800 . 2.300 1.869 1.845 1.899 . 0 0 "[ . 1]" 3
10 1 21 LEU N 1 28 PHE O 2.800 2.800 3.300 2.789 2.776 2.811 0.024 9 0 "[ . 1]" 3
11 1 21 LEU O 1 28 PHE H 1.800 . 2.300 1.820 1.805 1.839 . 0 0 "[ . 1]" 3
12 1 21 LEU O 1 28 PHE N 2.800 2.800 3.300 2.784 2.772 2.801 0.028 6 0 "[ . 1]" 3
13 1 50 LEU O 1 53 GLU H 1.800 . 2.300 2.293 2.209 2.343 0.043 6 0 "[ . 1]" 3
14 1 50 LEU O 1 53 GLU N 2.800 2.800 3.300 3.056 3.036 3.090 . 0 0 "[ . 1]" 3
15 1 50 LEU H 1 53 GLU O 1.800 . 2.300 1.941 1.885 2.000 . 0 0 "[ . 1]" 3
16 1 50 LEU N 1 53 GLU O 2.800 2.800 3.300 2.882 2.834 2.958 . 0 0 "[ . 1]" 3
17 1 48 ALA O 1 55 TYR H 1.800 . 2.300 1.803 1.779 1.816 0.021 6 0 "[ . 1]" 3
18 1 48 ALA O 1 55 TYR N 2.800 2.800 3.300 2.774 2.753 2.788 0.047 6 0 "[ . 1]" 3
19 1 57 LYS O 1 61 GLN H 1.800 . 2.300 2.044 1.866 2.198 . 0 0 "[ . 1]" 3
20 1 57 LYS O 1 61 GLN N 2.800 2.800 3.300 2.974 2.814 3.141 . 0 0 "[ . 1]" 3
21 1 59 HIS O 1 63 LEU H 1.800 . 2.300 1.821 1.799 1.848 0.001 10 0 "[ . 1]" 3
22 1 59 HIS O 1 63 LEU N 2.800 2.800 3.300 2.768 2.750 2.802 0.050 10 0 "[ . 1]" 3
23 1 60 PHE O 1 64 PHE H 1.800 . 2.300 2.157 1.961 2.317 0.017 2 0 "[ . 1]" 3
24 1 60 PHE O 1 64 PHE N 2.800 2.800 3.300 2.940 2.790 3.057 0.010 7 0 "[ . 1]" 3
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 11:54:12 PM GMT (wattos1)