NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469246 |
1adz   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1adz
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 9
_Distance_constraint_stats_list.Viol_count 222
_Distance_constraint_stats_list.Viol_total 1601.679
_Distance_constraint_stats_list.Viol_max 0.631
_Distance_constraint_stats_list.Viol_rms 0.1517
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1977
_Distance_constraint_stats_list.Viol_average_violations_only 0.2405
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 14 CYS 18.806 0.602 28 2 "[ . - . 2 . + 3]"
1 23 CYS 18.168 0.631 28 2 "[ . 1 . 2 .- + 3]"
1 39 CYS 16.415 0.529 27 1 "[ . 1 . 2 . + 3]"
1 47 CYS 18.168 0.631 28 2 "[ . 1 . 2 .- + 3]"
1 60 CYS 16.415 0.529 27 1 "[ . 1 . 2 . + 3]"
1 64 CYS 18.806 0.602 28 2 "[ . - . 2 . + 3]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 14 CYS SG 1 64 CYS SG . . 2.000 2.318 2.105 2.602 0.602 28 2 "[ . - . 2 . + 3]" 1
2 1 23 CYS SG 1 47 CYS SG . . 2.000 2.293 1.984 2.631 0.631 28 2 "[ . 1 . 2 .- + 3]" 1
3 1 39 CYS SG 1 60 CYS SG . . 2.000 2.236 1.963 2.529 0.529 27 1 "[ . 1 . 2 . + 3]" 1
4 1 14 CYS SG 1 64 CYS CB . . 3.000 3.231 3.076 3.412 0.412 5 0 "[ . 1 . 2 . 3]" 1
5 1 23 CYS SG 1 47 CYS CB . . 3.000 3.171 2.955 3.381 0.381 28 0 "[ . 1 . 2 . 3]" 1
6 1 39 CYS SG 1 60 CYS CB . . 3.000 2.960 2.791 3.113 0.113 29 0 "[ . 1 . 2 . 3]" 1
7 1 14 CYS CB 1 64 CYS SG . . 3.000 3.049 2.872 3.326 0.326 10 0 "[ . 1 . 2 . 3]" 1
8 1 23 CYS CB 1 47 CYS SG . . 3.000 3.123 2.887 3.340 0.340 11 0 "[ . 1 . 2 . 3]" 1
9 1 39 CYS CB 1 60 CYS SG . . 3.000 3.291 3.136 3.512 0.512 27 1 "[ . 1 . 2 . + 3]" 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 728
_Distance_constraint_stats_list.Viol_count 2349
_Distance_constraint_stats_list.Viol_total 11632.982
_Distance_constraint_stats_list.Viol_max 0.975
_Distance_constraint_stats_list.Viol_rms 0.0703
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0178
_Distance_constraint_stats_list.Viol_average_violations_only 0.1651
_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 9 LEU 1.260 0.607 17 1 "[ . 1 . + 2 . 3]"
1 10 LYS 2.789 0.318 13 0 "[ . 1 . 2 . 3]"
1 11 PRO 15.704 0.607 17 1 "[ . 1 . + 2 . 3]"
1 12 ASP 0.733 0.134 2 0 "[ . 1 . 2 . 3]"
1 13 PHE 26.293 0.496 10 0 "[ . 1 . 2 . 3]"
1 14 CYS 3.624 0.188 23 0 "[ . 1 . 2 . 3]"
1 15 PHE 8.302 0.344 18 0 "[ . 1 . 2 . 3]"
1 16 LEU 22.892 0.561 27 3 "[ - 1 . 2 . + *3]"
1 17 GLU 10.307 0.561 27 4 "[ - 1 * 2 . + *3]"
1 18 GLU 18.039 0.582 23 2 "[ . 1 - 2 + . 3]"
1 19 ASP 1.899 0.239 19 0 "[ . 1 . 2 . 3]"
1 20 PRO 17.462 0.582 23 2 "[ . 1 . - 2 + . 3]"
1 21 GLY 1.732 0.742 5 1 "[ + 1 . 2 . 3]"
1 22 ILE 16.381 0.742 5 18 "[****+ - **** * * * * **** 3]"
1 23 CYS 0.417 0.154 6 0 "[ . 1 . 2 . 3]"
1 24 ARG 2.648 0.275 17 0 "[ . 1 . 2 . 3]"
1 25 GLY 5.030 0.461 8 0 "[ . 1 . 2 . 3]"
1 26 TYR 5.946 0.369 22 0 "[ . 1 . 2 . 3]"
1 27 ILE 10.649 0.461 8 0 "[ . 1 . 2 . 3]"
1 28 THR 28.461 0.654 14 9 "[ *.- * +. **2 *** 3]"
1 29 ARG 28.559 0.746 30 4 "[ .* 1 . 2* .- +]"
1 30 TYR 43.572 0.517 11 4 "[ * 1+ . - 2 . * 3]"
1 31 PHE 21.075 0.482 22 0 "[ . 1 . 2 . 3]"
1 32 TYR 8.787 0.348 6 0 "[ . 1 . 2 . 3]"
1 33 ASN 6.911 0.422 21 0 "[ . 1 . 2 . 3]"
1 34 ASN 12.298 0.422 21 0 "[ . 1 . 2 . 3]"
1 35 GLN 10.409 0.507 26 4 "[* - . 1 . * 2 .+ 3]"
1 36 THR 10.495 0.632 15 6 "[ . 1 + -2 * * **]"
1 37 LYS 5.650 0.348 6 0 "[ . 1 . 2 . 3]"
1 38 GLN 17.059 0.632 15 6 "[ . 1 + -2 * * **]"
1 39 CYS 12.796 0.420 15 0 "[ . 1 . 2 . 3]"
1 40 GLU 8.443 0.420 15 0 "[ . 1 . 2 . 3]"
1 41 ARG 38.783 0.517 11 4 "[ * 1+ . - 2 . * 3]"
1 42 PHE 23.944 0.503 18 1 "[ . 1 . + 2 . 3]"
1 43 LYS 19.175 0.654 14 9 "[ *.- * +. **2 *** 3]"
1 44 TYR 6.990 0.372 5 0 "[ . 1 . 2 . 3]"
1 45 GLY 2.440 0.369 22 0 "[ . 1 . 2 . 3]"
1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 48 LEU 3.266 0.388 7 0 "[ . 1 . 2 . 3]"
1 49 GLY 15.461 0.689 24 17 "[****. - **** * * * * +*** 3]"
1 50 ASN 2.234 0.362 22 0 "[ . 1 . 2 . 3]"
1 51 MET 6.359 0.589 17 6 "[ * - * * . + *2 . 3]"
1 52 ASN 14.610 0.370 11 0 "[ . 1 . 2 . 3]"
1 53 ASN 9.830 0.627 6 1 "[ .+ 1 . 2 . 3]"
1 54 PHE 52.331 0.975 6 16 "[- **.+ * 1 ******* * ** * 3]"
1 55 GLU 19.425 0.746 30 3 "[ . 1 . 2* .- +]"
1 56 THR 0.652 0.132 20 0 "[ . 1 . 2 . 3]"
1 57 LEU 18.273 0.431 21 0 "[ . 1 . 2 . 3]"
1 58 GLU 9.090 0.431 21 0 "[ . 1 . 2 . 3]"
1 59 GLU 7.392 0.975 6 6 "[ .+ 1 - ** *. * 3]"
1 60 CYS 31.173 0.660 17 13 "[- **.* * 1 ***+* 2 * * * 3]"
1 61 LYS 18.082 0.452 15 0 "[ . 1 . 2 . 3]"
1 62 ASN 0.442 0.295 12 0 "[ . 1 . 2 . 3]"
1 63 ILE 9.872 0.463 28 0 "[ . 1 . 2 . 3]"
1 64 CYS 15.399 0.351 22 0 "[ . 1 . 2 . 3]"
1 65 GLU 5.712 0.213 19 0 "[ . 1 . 2 . 3]"
1 66 ASP 7.170 0.233 7 0 "[ . 1 . 2 . 3]"
1 67 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 68 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 69 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 71 PHE 0.302 0.233 7 0 "[ . 1 . 2 . 3]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 30 TYR HE2 1 39 CYS HB3 . . 5.500 5.704 5.593 5.800 0.300 25 0 "[ . 1 . 2 . 3]" 2
2 1 32 TYR QB 1 39 CYS HA . . 4.180 3.850 3.684 3.991 . 0 0 "[ . 1 . 2 . 3]" 2
3 1 32 TYR HA 1 39 CYS HB2 . . 5.000 4.602 4.402 4.729 . 0 0 "[ . 1 . 2 . 3]" 2
4 1 32 TYR HA 1 33 ASN QB . . 5.000 4.166 4.121 4.216 . 0 0 "[ . 1 . 2 . 3]" 2
5 1 32 TYR H 1 52 ASN QD . . 3.490 2.315 1.978 2.954 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 31 PHE HD2 1 32 TYR H . . 4.240 3.848 3.499 4.151 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 31 PHE H 1 40 GLU H . . 3.520 2.678 2.308 2.846 . 0 0 "[ . 1 . 2 . 3]" 2
8 1 30 TYR H 1 54 PHE H . . 3.670 3.083 2.472 3.677 0.007 18 0 "[ . 1 . 2 . 3]" 2
9 1 29 ARG H 1 42 PHE H . . 4.030 3.711 3.092 4.049 0.019 10 0 "[ . 1 . 2 . 3]" 2
10 1 55 GLU H 1 56 THR H . . 3.890 2.070 1.871 2.511 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 54 PHE H 1 54 PHE QD . . 3.410 2.344 2.036 2.843 . 0 0 "[ . 1 . 2 . 3]" 2
12 1 42 PHE HE1 1 54 PHE H . . 4.700 2.967 2.441 3.465 . 0 0 "[ . 1 . 2 . 3]" 2
13 1 31 PHE H 1 42 PHE HD1 . . 5.100 3.249 3.031 3.472 . 0 0 "[ . 1 . 2 . 3]" 2
14 1 31 PHE H 1 31 PHE HD1 . . 3.180 2.531 2.338 2.733 . 0 0 "[ . 1 . 2 . 3]" 2
15 1 42 PHE H 1 42 PHE HD1 . . 3.430 2.268 2.016 2.631 . 0 0 "[ . 1 . 2 . 3]" 2
16 1 30 TYR QD 1 31 PHE H . . 4.870 4.148 3.971 4.247 . 0 0 "[ . 1 . 2 . 3]" 2
17 1 27 ILE H 1 44 TYR H . . 4.110 2.179 1.764 3.149 . 0 0 "[ . 1 . 2 . 3]" 2
18 1 33 ASN H 1 40 GLU H . . 4.780 3.011 2.645 3.286 . 0 0 "[ . 1 . 2 . 3]" 2
19 1 31 PHE HD1 1 40 GLU H . . 4.880 3.785 3.494 3.964 . 0 0 "[ . 1 . 2 . 3]" 2
20 1 18 GLU H 1 31 PHE HD2 . . 4.630 3.337 2.666 4.023 . 0 0 "[ . 1 . 2 . 3]" 2
21 1 18 GLU H 1 31 PHE HE2 . . 4.080 2.763 2.153 3.479 . 0 0 "[ . 1 . 2 . 3]" 2
22 1 30 TYR H 1 42 PHE HD1 . . 4.390 3.937 3.610 4.340 . 0 0 "[ . 1 . 2 . 3]" 2
23 1 30 TYR QD 1 40 GLU H . . 4.910 4.873 4.492 4.988 0.078 15 0 "[ . 1 . 2 . 3]" 2
24 1 30 TYR H 1 30 TYR HE1 . . 4.880 4.810 4.535 4.928 0.048 24 0 "[ . 1 . 2 . 3]" 2
25 1 30 TYR H 1 30 TYR QD . . 3.490 2.439 2.169 2.578 . 0 0 "[ . 1 . 2 . 3]" 2
26 1 61 LYS H 1 62 ASN H . . 3.340 2.488 2.372 2.553 . 0 0 "[ . 1 . 2 . 3]" 2
27 1 57 LEU H 1 58 GLU H . . 3.430 2.746 2.578 2.844 . 0 0 "[ . 1 . 2 . 3]" 2
28 1 35 GLN H 1 37 LYS H . . 3.950 3.765 3.585 3.898 . 0 0 "[ . 1 . 2 . 3]" 2
29 1 17 GLU H 1 52 ASN QD . . 5.060 4.934 4.598 5.341 0.281 18 0 "[ . 1 . 2 . 3]" 2
30 1 51 MET H 1 52 ASN H . . 3.910 2.760 2.129 4.048 0.138 4 0 "[ . 1 . 2 . 3]" 2
31 1 58 GLU H 1 59 GLU H . . 3.630 2.770 2.557 2.899 . 0 0 "[ . 1 . 2 . 3]" 2
32 1 61 LYS H 1 63 ILE H . . 4.720 3.976 3.808 4.197 . 0 0 "[ . 1 . 2 . 3]" 2
33 1 33 ASN H 1 34 ASN H . . 4.870 4.496 4.399 4.559 . 0 0 "[ . 1 . 2 . 3]" 2
34 1 65 GLU H 1 66 ASP H . . 4.180 2.994 2.838 3.093 . 0 0 "[ . 1 . 2 . 3]" 2
35 1 63 ILE H 1 64 CYS H . . 3.270 2.594 2.439 2.715 . 0 0 "[ . 1 . 2 . 3]" 2
36 1 64 CYS H 1 65 GLU H . . 3.140 3.078 2.972 3.268 0.128 6 0 "[ . 1 . 2 . 3]" 2
37 1 33 ASN HD22 1 34 ASN H . . 5.090 5.308 5.043 5.512 0.422 21 0 "[ . 1 . 2 . 3]" 2
38 1 31 PHE HE2 1 34 ASN H . . 4.520 4.466 3.847 4.595 0.075 19 0 "[ . 1 . 2 . 3]" 2
39 1 35 GLN H 1 36 THR H . . 3.060 2.789 2.595 2.965 . 0 0 "[ . 1 . 2 . 3]" 2
40 1 29 ARG H 1 42 PHE HD1 . . 5.220 4.501 4.176 4.686 . 0 0 "[ . 1 . 2 . 3]" 2
41 1 12 ASP H 1 13 PHE H . . 3.820 2.617 2.585 2.677 . 0 0 "[ . 1 . 2 . 3]" 2
42 1 42 PHE HD2 1 43 LYS H . . 4.030 3.519 2.856 4.136 0.106 6 0 "[ . 1 . 2 . 3]" 2
43 1 60 CYS H 1 61 LYS H . . 3.520 2.592 2.520 2.695 . 0 0 "[ . 1 . 2 . 3]" 2
44 1 30 TYR HE2 1 41 ARG H . . 5.420 4.833 4.525 5.067 . 0 0 "[ . 1 . 2 . 3]" 2
45 1 30 TYR QD 1 41 ARG H . . 5.040 4.141 3.909 4.394 . 0 0 "[ . 1 . 2 . 3]" 2
46 1 52 ASN H 1 53 ASN H . . 4.680 3.877 2.865 4.284 . 0 0 "[ . 1 . 2 . 3]" 2
47 1 62 ASN H 1 63 ILE H . . 3.720 2.824 2.727 2.914 . 0 0 "[ . 1 . 2 . 3]" 2
48 1 31 PHE HD2 1 52 ASN QD . . 3.560 1.995 1.823 2.468 . 0 0 "[ . 1 . 2 . 3]" 2
49 1 37 LYS H 1 38 GLN H . . 3.290 3.025 2.617 3.252 . 0 0 "[ . 1 . 2 . 3]" 2
50 1 36 THR H 1 37 LYS H . . 2.930 2.155 1.967 2.574 . 0 0 "[ . 1 . 2 . 3]" 2
51 1 60 CYS H 1 62 ASN H . . 4.910 4.289 3.951 4.454 . 0 0 "[ . 1 . 2 . 3]" 2
52 1 30 TYR HE1 1 57 LEU H . . 4.160 4.150 3.644 4.293 0.133 15 0 "[ . 1 . 2 . 3]" 2
53 1 30 TYR QD 1 57 LEU H . . 4.400 3.775 3.498 3.974 . 0 0 "[ . 1 . 2 . 3]" 2
54 1 53 ASN H 1 54 PHE QE . . 4.870 4.180 3.506 4.713 . 0 0 "[ . 1 . 2 . 3]" 2
55 1 32 TYR H 1 54 PHE QD . . 4.840 3.495 3.314 3.682 . 0 0 "[ . 1 . 2 . 3]" 2
56 1 54 PHE QD 1 55 GLU H . . 4.740 3.902 3.800 4.047 . 0 0 "[ . 1 . 2 . 3]" 2
57 1 16 LEU H 1 17 GLU H . . 5.300 4.592 4.405 4.666 . 0 0 "[ . 1 . 2 . 3]" 2
58 1 33 ASN HD22 1 35 GLN H . . 4.510 3.918 3.455 4.289 . 0 0 "[ . 1 . 2 . 3]" 2
59 1 16 LEU H 1 52 ASN QD . . 4.840 3.529 2.773 4.142 . 0 0 "[ . 1 . 2 . 3]" 2
60 1 53 ASN H 1 54 PHE QD . . 4.930 3.916 3.337 4.599 . 0 0 "[ . 1 . 2 . 3]" 2
61 1 59 GLU H 1 60 CYS H . . 3.340 2.704 2.582 2.874 . 0 0 "[ . 1 . 2 . 3]" 2
62 1 30 TYR HA 1 31 PHE H . . 2.980 2.392 2.326 2.469 . 0 0 "[ . 1 . 2 . 3]" 2
63 1 30 TYR HA 1 42 PHE H . . 4.210 2.705 2.344 3.264 . 0 0 "[ . 1 . 2 . 3]" 2
64 1 31 PHE HA 1 32 TYR H . . 3.060 2.277 2.223 2.370 . 0 0 "[ . 1 . 2 . 3]" 2
65 1 31 PHE HA 1 54 PHE H . . 5.080 3.295 3.047 3.619 . 0 0 "[ . 1 . 2 . 3]" 2
66 1 31 PHE H 1 41 ARG HA . . 4.730 3.931 3.811 4.096 . 0 0 "[ . 1 . 2 . 3]" 2
67 1 53 ASN HA 1 54 PHE H . . 3.050 2.383 2.182 2.645 . 0 0 "[ . 1 . 2 . 3]" 2
68 1 54 PHE HA 1 55 GLU H . . 3.110 2.511 2.395 2.701 . 0 0 "[ . 1 . 2 . 3]" 2
69 1 41 ARG HA 1 42 PHE H . . 2.940 2.219 2.180 2.340 . 0 0 "[ . 1 . 2 . 3]" 2
70 1 19 ASP HA 1 21 GLY H . . 4.820 3.573 3.150 4.950 0.130 2 0 "[ . 1 . 2 . 3]" 2
71 1 20 PRO HA 1 21 GLY H . . 3.970 3.310 2.382 3.623 . 0 0 "[ . 1 . 2 . 3]" 2
72 1 42 PHE HA 1 43 LYS H . . 3.000 2.360 2.228 2.633 . 0 0 "[ . 1 . 2 . 3]" 2
73 1 50 ASN HA 1 51 MET H . . 3.250 2.844 2.657 3.030 . 0 0 "[ . 1 . 2 . 3]" 2
74 1 33 ASN H 1 39 CYS HA . . 3.890 2.813 2.664 2.997 . 0 0 "[ . 1 . 2 . 3]" 2
75 1 38 GLN HA 1 39 CYS H . . 3.460 2.704 2.363 2.985 . 0 0 "[ . 1 . 2 . 3]" 2
76 1 49 GLY QA 1 50 ASN H . . 3.380 2.244 2.162 2.455 . 0 0 "[ . 1 . 2 . 3]" 2
77 1 32 TYR HA 1 40 GLU H . . 4.070 3.331 3.147 3.505 . 0 0 "[ . 1 . 2 . 3]" 2
78 1 17 GLU HA 1 18 GLU H . . 2.840 2.343 2.190 2.661 . 0 0 "[ . 1 . 2 . 3]" 2
79 1 44 TYR HA 1 45 GLY H . . 3.590 2.802 2.176 3.641 0.051 12 0 "[ . 1 . 2 . 3]" 2
80 1 29 ARG HA 1 30 TYR H . . 3.340 2.595 2.369 2.706 . 0 0 "[ . 1 . 2 . 3]" 2
81 1 26 TYR HA 1 27 ILE H . . 2.950 2.237 2.176 2.355 . 0 0 "[ . 1 . 2 . 3]" 2
82 1 56 THR HB 1 58 GLU H . . 3.380 3.097 2.846 3.327 . 0 0 "[ . 1 . 2 . 3]" 2
83 1 27 ILE HA 1 28 THR H . . 3.200 2.830 2.182 3.115 . 0 0 "[ . 1 . 2 . 3]" 2
84 1 16 LEU HA 1 17 GLU H . . 2.670 2.225 2.181 2.424 . 0 0 "[ . 1 . 2 . 3]" 2
85 1 33 ASN HA 1 34 ASN H . . 2.940 2.185 2.180 2.202 . 0 0 "[ . 1 . 2 . 3]" 2
86 1 43 LYS HA 1 44 TYR H . . 2.890 2.499 2.199 2.876 . 0 0 "[ . 1 . 2 . 3]" 2
87 1 29 ARG H 1 43 LYS HA . . 4.890 2.727 2.195 3.237 . 0 0 "[ . 1 . 2 . 3]" 2
88 1 28 THR HA 1 29 ARG H . . 2.710 2.492 2.283 2.693 . 0 0 "[ . 1 . 2 . 3]" 2
89 1 11 PRO HA 1 12 ASP H . . 2.900 2.168 2.146 2.194 . 0 0 "[ . 1 . 2 . 3]" 2
90 1 33 ASN HA 1 52 ASN QD . . 4.650 3.767 3.349 4.594 . 0 0 "[ . 1 . 2 . 3]" 2
91 1 9 LEU HA 1 10 LYS H . . 3.360 2.776 2.184 3.430 0.070 11 0 "[ . 1 . 2 . 3]" 2
92 1 56 THR HA 1 57 LEU H . . 3.520 2.323 2.277 2.398 . 0 0 "[ . 1 . 2 . 3]" 2
93 1 56 THR HB 1 57 LEU H . . 3.240 3.075 2.833 3.269 0.029 22 0 "[ . 1 . 2 . 3]" 2
94 1 36 THR HA 1 37 LYS H . . 3.630 3.194 3.051 3.401 . 0 0 "[ . 1 . 2 . 3]" 2
95 1 64 CYS HA 1 65 GLU H . . 4.650 3.592 3.563 3.612 . 0 0 "[ . 1 . 2 . 3]" 2
96 1 13 PHE HA 1 14 CYS H . . 4.370 3.559 3.538 3.594 . 0 0 "[ . 1 . 2 . 3]" 2
97 1 13 PHE HA 1 16 LEU H . . 3.960 3.372 2.961 3.708 . 0 0 "[ . 1 . 2 . 3]" 2
98 1 56 THR HB 1 59 GLU H . . 4.460 2.636 2.193 2.933 . 0 0 "[ . 1 . 2 . 3]" 2
99 1 12 ASP HA 1 15 PHE QD . . 3.220 2.071 1.972 2.567 . 0 0 "[ . 1 . 2 . 3]" 2
100 1 62 ASN HA 1 63 ILE H . . 4.770 3.613 3.598 3.630 . 0 0 "[ . 1 . 2 . 3]" 2
101 1 29 ARG HE 1 55 GLU HA . . 5.090 4.089 2.568 4.859 . 0 0 "[ . 1 . 2 . 3]" 2
102 1 32 TYR HA 1 33 ASN H . . 2.870 2.207 2.176 2.295 . 0 0 "[ . 1 . 2 . 3]" 2
103 1 12 ASP HA 1 13 PHE H . . 3.990 3.554 3.539 3.579 . 0 0 "[ . 1 . 2 . 3]" 2
104 1 14 CYS HA 1 15 PHE H . . 4.590 3.582 3.558 3.599 . 0 0 "[ . 1 . 2 . 3]" 2
105 1 35 GLN HA 1 36 THR H . . 3.820 3.558 3.466 3.618 . 0 0 "[ . 1 . 2 . 3]" 2
106 1 36 THR HB 1 38 GLN H . . 4.670 4.369 3.532 4.691 0.021 4 0 "[ . 1 . 2 . 3]" 2
107 1 32 TYR H 1 32 TYR QB . . 3.240 2.262 2.221 2.317 . 0 0 "[ . 1 . 2 . 3]" 2
108 1 28 THR H 1 28 THR HB . . 3.360 3.176 2.458 3.488 0.128 19 0 "[ . 1 . 2 . 3]" 2
109 1 20 PRO HD3 1 21 GLY H . . 4.810 3.935 3.665 5.149 0.339 5 0 "[ . 1 . 2 . 3]" 2
110 1 58 GLU HA 1 61 LYS H . . 4.580 3.289 3.124 3.403 . 0 0 "[ . 1 . 2 . 3]" 2
111 1 24 ARG HA 1 25 GLY H . . 3.770 3.047 2.278 3.635 . 0 0 "[ . 1 . 2 . 3]" 2
112 1 59 GLU HA 1 62 ASN H . . 3.980 3.337 3.093 3.538 . 0 0 "[ . 1 . 2 . 3]" 2
113 1 51 MET HA 1 52 ASN H . . 4.260 3.525 3.003 3.634 . 0 0 "[ . 1 . 2 . 3]" 2
114 1 25 GLY H 1 45 GLY QA . . 4.580 2.924 1.902 4.145 . 0 0 "[ . 1 . 2 . 3]" 2
115 1 59 GLU H 1 59 GLU HA . . 3.060 2.835 2.785 2.875 . 0 0 "[ . 1 . 2 . 3]" 2
116 1 18 GLU HA 1 19 ASP H . . 3.100 2.274 2.181 2.426 . 0 0 "[ . 1 . 2 . 3]" 2
117 1 58 GLU HA 1 59 GLU H . . 4.160 3.584 3.535 3.624 . 0 0 "[ . 1 . 2 . 3]" 2
118 1 37 LYS HA 1 38 GLN H . . 3.290 2.713 2.638 2.817 . 0 0 "[ . 1 . 2 . 3]" 2
119 1 36 THR H 1 37 LYS HA . . 4.330 4.115 3.961 4.356 0.026 22 0 "[ . 1 . 2 . 3]" 2
120 1 59 GLU HA 1 60 CYS H . . 4.550 3.613 3.597 3.624 . 0 0 "[ . 1 . 2 . 3]" 2
121 1 51 MET HA 1 53 ASN H . . 4.970 4.269 3.364 5.036 0.066 22 0 "[ . 1 . 2 . 3]" 2
122 1 31 PHE HB2 1 32 TYR H . . 3.520 3.089 2.784 3.323 . 0 0 "[ . 1 . 2 . 3]" 2
123 1 54 PHE H 1 54 PHE HB2 . . 4.390 2.526 2.462 2.604 . 0 0 "[ . 1 . 2 . 3]" 2
124 1 54 PHE H 1 54 PHE HB3 . . 3.410 3.641 3.574 3.740 0.330 30 0 "[ . 1 . 2 . 3]" 2
125 1 39 CYS H 1 39 CYS HB2 . . 3.770 2.360 2.232 2.471 . 0 0 "[ . 1 . 2 . 3]" 2
126 1 39 CYS HB2 1 40 GLU H . . 4.430 4.356 4.145 4.442 0.012 25 0 "[ . 1 . 2 . 3]" 2
127 1 54 PHE HB2 1 55 GLU H . . 3.490 3.408 3.013 3.705 0.215 30 0 "[ . 1 . 2 . 3]" 2
128 1 31 PHE QB 1 40 GLU H . . 5.790 4.647 4.554 4.741 . 0 0 "[ . 1 . 2 . 3]" 2
129 1 30 TYR H 1 30 TYR HB3 . . 4.040 3.815 3.739 3.850 . 0 0 "[ . 1 . 2 . 3]" 2
130 1 41 ARG H 1 41 ARG QD . . 5.510 3.958 3.450 4.401 . 0 0 "[ . 1 . 2 . 3]" 2
131 1 60 CYS HB3 1 61 LYS H . . 3.340 3.019 2.933 3.082 . 0 0 "[ . 1 . 2 . 3]" 2
132 1 34 ASN H 1 34 ASN QB . . 3.520 2.344 2.187 2.720 . 0 0 "[ . 1 . 2 . 3]" 2
133 1 52 ASN H 1 52 ASN HB2 . . 3.560 2.372 2.200 2.788 . 0 0 "[ . 1 . 2 . 3]" 2
134 1 33 ASN QB 1 33 ASN HD21 . . 3.070 2.246 2.162 2.266 . 0 0 "[ . 1 . 2 . 3]" 2
135 1 50 ASN HB2 1 50 ASN HD22 . . 3.820 3.635 3.453 3.946 0.126 22 0 "[ . 1 . 2 . 3]" 2
136 1 42 PHE HB3 1 43 LYS H . . 4.110 4.148 3.793 4.357 0.247 6 0 "[ . 1 . 2 . 3]" 2
137 1 42 PHE HB2 1 43 LYS H . . 3.380 2.889 2.400 3.234 . 0 0 "[ . 1 . 2 . 3]" 2
138 1 52 ASN H 1 52 ASN HB3 . . 3.460 2.930 2.534 3.626 0.166 21 0 "[ . 1 . 2 . 3]" 2
139 1 62 ASN H 1 62 ASN HB2 . . 3.200 2.169 2.057 2.443 . 0 0 "[ . 1 . 2 . 3]" 2
140 1 50 ASN HB2 1 51 MET H . . 3.050 1.940 1.871 1.998 . 0 0 "[ . 1 . 2 . 3]" 2
141 1 50 ASN HB3 1 51 MET H . . 3.460 3.453 3.294 3.536 0.076 15 0 "[ . 1 . 2 . 3]" 2
142 1 33 ASN H 1 33 ASN QB . . 3.430 2.317 2.236 2.392 . 0 0 "[ . 1 . 2 . 3]" 2
143 1 54 PHE HB2 1 56 THR H . . 4.100 3.743 2.762 4.232 0.132 20 0 "[ . 1 . 2 . 3]" 2
144 1 33 ASN QB 1 33 ASN HD22 . . 3.630 3.251 3.248 3.253 . 0 0 "[ . 1 . 2 . 3]" 2
145 1 33 ASN QB 1 36 THR H . . 4.700 2.873 2.685 3.159 . 0 0 "[ . 1 . 2 . 3]" 2
146 1 15 PHE H 1 15 PHE HB2 . . 3.270 2.688 2.592 2.784 . 0 0 "[ . 1 . 2 . 3]" 2
147 1 12 ASP QB 1 13 PHE H . . 5.340 2.920 2.615 3.545 . 0 0 "[ . 1 . 2 . 3]" 2
148 1 29 ARG QD 1 53 ASN HD22 . . 4.340 3.448 2.000 4.967 0.627 6 1 "[ .+ 1 . 2 . 3]" 2
149 1 30 TYR HB2 1 31 PHE H . . 4.530 3.775 3.605 3.915 . 0 0 "[ . 1 . 2 . 3]" 2
150 1 55 GLU H 1 55 GLU QG . . 3.310 2.475 2.016 2.929 . 0 0 "[ . 1 . 2 . 3]" 2
151 1 39 CYS HB3 1 40 GLU H . . 3.820 3.369 3.037 3.592 . 0 0 "[ . 1 . 2 . 3]" 2
152 1 40 GLU H 1 40 GLU QG . . 4.510 2.919 2.299 3.772 . 0 0 "[ . 1 . 2 . 3]" 2
153 1 17 GLU QG 1 18 GLU H . . 5.020 4.055 3.210 4.486 . 0 0 "[ . 1 . 2 . 3]" 2
154 1 30 TYR H 1 30 TYR HB2 . . 3.310 2.694 2.595 2.748 . 0 0 "[ . 1 . 2 . 3]" 2
155 1 20 PRO QB 1 21 GLY H . . 3.940 3.543 1.971 4.075 0.135 14 0 "[ . 1 . 2 . 3]" 2
156 1 58 GLU H 1 58 GLU HG2 . . 4.790 4.517 4.485 4.545 . 0 0 "[ . 1 . 2 . 3]" 2
157 1 58 GLU H 1 58 GLU HG3 . . 4.190 3.946 3.844 4.042 . 0 0 "[ . 1 . 2 . 3]" 2
158 1 60 CYS HB2 1 61 LYS H . . 4.650 4.211 4.137 4.261 . 0 0 "[ . 1 . 2 . 3]" 2
159 1 66 ASP H 1 66 ASP HB3 . . 3.590 3.146 2.974 3.394 . 0 0 "[ . 1 . 2 . 3]" 2
160 1 35 GLN H 1 35 GLN HG2 . . 4.160 4.383 3.636 4.667 0.507 26 4 "[* - . 1 . * 2 .+ 3]" 2
161 1 44 TYR H 1 44 TYR QB . . 3.520 2.520 2.203 2.906 . 0 0 "[ . 1 . 2 . 3]" 2
162 1 17 GLU H 1 17 GLU QG . . 4.070 2.213 1.876 2.963 . 0 0 "[ . 1 . 2 . 3]" 2
163 1 60 CYS HA 1 61 LYS H . . 4.980 3.531 3.517 3.556 . 0 0 "[ . 1 . 2 . 3]" 2
164 1 40 GLU HB3 1 41 ARG H . . 3.100 3.059 2.829 3.299 0.199 21 0 "[ . 1 . 2 . 3]" 2
165 1 62 ASN H 1 62 ASN HB3 . . 3.630 3.011 2.620 3.351 . 0 0 "[ . 1 . 2 . 3]" 2
166 1 19 ASP QB 1 50 ASN HD22 . . 4.010 2.943 1.952 3.890 . 0 0 "[ . 1 . 2 . 3]" 2
167 1 19 ASP QB 1 50 ASN HD21 . . 4.500 2.803 2.108 3.909 . 0 0 "[ . 1 . 2 . 3]" 2
168 1 64 CYS H 1 64 CYS HB3 . . 3.430 3.640 3.619 3.668 0.238 16 0 "[ . 1 . 2 . 3]" 2
169 1 33 ASN HD21 1 40 GLU QG . . 5.540 2.696 2.018 3.373 . 0 0 "[ . 1 . 2 . 3]" 2
170 1 69 ASN H 1 69 ASN HB3 . . 4.370 3.407 2.309 4.146 . 0 0 "[ . 1 . 2 . 3]" 2
171 1 51 MET H 1 51 MET HG3 . . 3.890 3.214 2.048 4.032 0.142 23 0 "[ . 1 . 2 . 3]" 2
172 1 51 MET H 1 51 MET HG2 . . 4.020 3.353 1.982 4.152 0.132 17 0 "[ . 1 . 2 . 3]" 2
173 1 54 PHE HB3 1 56 THR H . . 4.370 2.884 2.519 3.220 . 0 0 "[ . 1 . 2 . 3]" 2
174 1 65 GLU H 1 65 GLU QG . . 3.890 2.759 2.566 3.007 . 0 0 "[ . 1 . 2 . 3]" 2
175 1 53 ASN HB3 1 53 ASN HD21 . . 3.590 2.575 2.105 3.562 . 0 0 "[ . 1 . 2 . 3]" 2
176 1 59 GLU H 1 59 GLU QG . . 4.280 3.884 3.725 4.008 . 0 0 "[ . 1 . 2 . 3]" 2
177 1 59 GLU H 1 59 GLU HB3 . . 3.460 2.724 2.139 3.200 . 0 0 "[ . 1 . 2 . 3]" 2
178 1 56 THR H 1 59 GLU HB3 . . 3.890 2.658 2.244 3.303 . 0 0 "[ . 1 . 2 . 3]" 2
179 1 38 GLN H 1 38 GLN QG . . 3.890 3.970 2.516 4.293 0.403 21 0 "[ . 1 . 2 . 3]" 2
180 1 14 CYS HB3 1 15 PHE H . . 3.520 3.558 3.483 3.638 0.118 30 0 "[ . 1 . 2 . 3]" 2
181 1 35 GLN HB2 1 36 THR H . . 3.720 3.600 3.351 3.706 . 0 0 "[ . 1 . 2 . 3]" 2
182 1 35 GLN HB3 1 36 THR H . . 3.410 2.971 2.536 3.489 0.079 15 0 "[ . 1 . 2 . 3]" 2
183 1 59 GLU QG 1 60 CYS H . . 5.950 3.839 2.614 4.392 . 0 0 "[ . 1 . 2 . 3]" 2
184 1 29 ARG HB3 1 54 PHE H . . 4.440 3.577 2.857 4.103 . 0 0 "[ . 1 . 2 . 3]" 2
185 1 41 ARG QB 1 42 PHE H . . 4.410 3.475 2.973 3.769 . 0 0 "[ . 1 . 2 . 3]" 2
186 1 40 GLU H 1 40 GLU HB2 . . 3.490 2.634 2.320 2.931 . 0 0 "[ . 1 . 2 . 3]" 2
187 1 17 GLU QB 1 18 GLU H . . 3.670 2.797 2.052 3.268 . 0 0 "[ . 1 . 2 . 3]" 2
188 1 18 GLU H 1 18 GLU QG . . 4.740 2.837 2.514 3.647 . 0 0 "[ . 1 . 2 . 3]" 2
189 1 48 LEU H 1 48 LEU HB2 . . 3.380 3.033 2.201 3.572 0.192 3 0 "[ . 1 . 2 . 3]" 2
190 1 58 GLU H 1 58 GLU HB2 . . 3.120 2.137 2.105 2.173 . 0 0 "[ . 1 . 2 . 3]" 2
191 1 27 ILE H 1 27 ILE HB . . 3.890 2.958 2.712 3.538 . 0 0 "[ . 1 . 2 . 3]" 2
192 1 27 ILE HB 1 28 THR H . . 3.930 3.996 3.598 4.195 0.265 14 0 "[ . 1 . 2 . 3]" 2
193 1 29 ARG HB3 1 30 TYR H . . 3.310 2.203 1.981 2.726 . 0 0 "[ . 1 . 2 . 3]" 2
194 1 58 GLU H 1 58 GLU HB3 . . 3.560 3.055 2.988 3.120 . 0 0 "[ . 1 . 2 . 3]" 2
195 1 48 LEU H 1 48 LEU HB3 . . 3.200 3.158 2.375 3.588 0.388 7 0 "[ . 1 . 2 . 3]" 2
196 1 27 ILE H 1 27 ILE QG . . 4.000 2.697 2.413 3.083 . 0 0 "[ . 1 . 2 . 3]" 2
197 1 17 GLU H 1 17 GLU QB . . 2.980 2.598 2.142 2.824 . 0 0 "[ . 1 . 2 . 3]" 2
198 1 11 PRO QB 1 12 ASP H . . 4.290 3.702 3.432 3.781 . 0 0 "[ . 1 . 2 . 3]" 2
199 1 16 LEU QB 1 17 GLU H . . 3.310 3.591 3.267 3.871 0.561 27 3 "[ - 1 . 2 . + *3]" 2
200 1 41 ARG H 1 41 ARG QB . . 3.610 2.082 2.058 2.120 . 0 0 "[ . 1 . 2 . 3]" 2
201 1 16 LEU QB 1 50 ASN HD22 . . 4.780 3.547 2.427 4.111 . 0 0 "[ . 1 . 2 . 3]" 2
202 1 16 LEU QB 1 50 ASN HD21 . . 3.720 3.205 2.334 4.082 0.362 22 0 "[ . 1 . 2 . 3]" 2
203 1 16 LEU QB 1 52 ASN H . . 4.730 3.720 3.001 4.791 0.061 30 0 "[ . 1 . 2 . 3]" 2
204 1 63 ILE HB 1 64 CYS H . . 3.100 2.621 2.450 2.965 . 0 0 "[ . 1 . 2 . 3]" 2
205 1 43 LYS H 1 43 LYS QB . . 3.020 2.527 2.025 3.052 0.032 17 0 "[ . 1 . 2 . 3]" 2
206 1 9 LEU H 1 9 LEU HB2 . . 4.050 3.140 2.182 4.052 0.002 7 0 "[ . 1 . 2 . 3]" 2
207 1 10 LYS H 1 10 LYS QB . . 3.890 2.582 2.016 3.150 . 0 0 "[ . 1 . 2 . 3]" 2
208 1 9 LEU H 1 9 LEU HB3 . . 4.170 3.374 2.389 4.105 . 0 0 "[ . 1 . 2 . 3]" 2
209 1 16 LEU QB 1 52 ASN QD . . 4.450 3.708 3.136 4.097 . 0 0 "[ . 1 . 2 . 3]" 2
210 1 56 THR H 1 59 GLU HB2 . . 3.930 3.361 2.567 3.975 0.045 19 0 "[ . 1 . 2 . 3]" 2
211 1 58 GLU HB2 1 59 GLU H . . 3.720 3.556 3.393 3.664 . 0 0 "[ . 1 . 2 . 3]" 2
212 1 16 LEU H 1 16 LEU QB . . 2.740 2.131 2.047 2.256 . 0 0 "[ . 1 . 2 . 3]" 2
213 1 14 CYS H 1 14 CYS HB2 . . 3.290 2.253 2.201 2.323 . 0 0 "[ . 1 . 2 . 3]" 2
214 1 58 GLU HB3 1 59 GLU H . . 4.380 2.816 2.481 3.132 . 0 0 "[ . 1 . 2 . 3]" 2
215 1 63 ILE H 1 63 ILE QG . . 3.590 3.116 2.386 3.600 0.010 6 0 "[ . 1 . 2 . 3]" 2
216 1 59 GLU HB2 1 60 CYS H . . 4.190 3.697 3.271 4.139 . 0 0 "[ . 1 . 2 . 3]" 2
217 1 28 THR MG 1 42 PHE H . . 6.430 4.484 3.811 4.862 . 0 0 "[ . 1 . 2 . 3]" 2
218 1 57 LEU HB3 1 58 GLU H . . 3.220 2.475 2.392 2.718 . 0 0 "[ . 1 . 2 . 3]" 2
219 1 56 THR MG 1 58 GLU H . . 6.730 4.413 3.839 4.722 . 0 0 "[ . 1 . 2 . 3]" 2
220 1 57 LEU HG 1 58 GLU H . . 4.740 3.983 3.802 4.251 . 0 0 "[ . 1 . 2 . 3]" 2
221 1 29 ARG HB2 1 30 TYR H . . 4.130 3.490 3.284 3.828 . 0 0 "[ . 1 . 2 . 3]" 2
222 1 57 LEU MD2 1 58 GLU H . . 6.710 3.891 3.663 4.364 . 0 0 "[ . 1 . 2 . 3]" 2
223 1 43 LYS QB 1 44 TYR H . . 3.820 2.665 1.971 3.451 . 0 0 "[ . 1 . 2 . 3]" 2
224 1 41 ARG H 1 41 ARG HG2 . . 4.540 4.580 4.508 4.622 0.082 11 0 "[ . 1 . 2 . 3]" 2
225 1 29 ARG H 1 29 ARG QG . . 4.400 2.700 2.443 3.096 . 0 0 "[ . 1 . 2 . 3]" 2
226 1 35 GLN H 1 36 THR MG . . 6.750 4.639 4.126 5.933 . 0 0 "[ . 1 . 2 . 3]" 2
227 1 16 LEU QD 1 17 GLU H . . 5.820 2.890 1.941 3.721 . 0 0 "[ . 1 . 2 . 3]" 2
228 1 28 THR MG 1 29 ARG H . . 5.270 3.872 3.574 4.074 . 0 0 "[ . 1 . 2 . 3]" 2
229 1 29 ARG H 1 29 ARG HB2 . . 3.900 2.450 2.331 2.607 . 0 0 "[ . 1 . 2 . 3]" 2
230 1 10 LYS H 1 10 LYS QG . . 4.970 3.673 2.891 4.154 . 0 0 "[ . 1 . 2 . 3]" 2
231 1 43 LYS H 1 43 LYS QG . . 4.330 2.717 1.700 3.884 . 0 0 "[ . 1 . 2 . 3]" 2
232 1 16 LEU QD 1 52 ASN H . . 6.950 4.085 3.293 5.508 . 0 0 "[ . 1 . 2 . 3]" 2
233 1 36 THR MG 1 37 LYS H . . 6.240 4.141 3.972 4.341 . 0 0 "[ . 1 . 2 . 3]" 2
234 1 37 LYS H 1 37 LYS HG2 . . 4.320 3.935 2.610 4.376 0.056 12 0 "[ . 1 . 2 . 3]" 2
235 1 37 LYS H 1 37 LYS HG3 . . 3.980 2.585 2.362 2.866 . 0 0 "[ . 1 . 2 . 3]" 2
236 1 57 LEU H 1 57 LEU HG . . 5.030 4.427 4.401 4.463 . 0 0 "[ . 1 . 2 . 3]" 2
237 1 16 LEU QD 1 51 MET H . . 5.820 3.723 2.453 4.884 . 0 0 "[ . 1 . 2 . 3]" 2
238 1 56 THR MG 1 59 GLU H . . 7.000 4.235 3.966 4.366 . 0 0 "[ . 1 . 2 . 3]" 2
239 1 11 PRO QB 1 14 CYS H . . 4.480 2.708 2.559 2.798 . 0 0 "[ . 1 . 2 . 3]" 2
240 1 33 ASN HD22 1 36 THR MG . . 5.380 4.376 3.467 4.940 . 0 0 "[ . 1 . 2 . 3]" 2
241 1 15 PHE H 1 16 LEU QD . . 7.350 4.709 4.036 5.383 . 0 0 "[ . 1 . 2 . 3]" 2
242 1 11 PRO QB 1 13 PHE H . . 4.270 3.339 2.939 3.528 . 0 0 "[ . 1 . 2 . 3]" 2
243 1 18 GLU H 1 18 GLU HB2 . . 3.720 3.565 3.512 3.675 . 0 0 "[ . 1 . 2 . 3]" 2
244 1 18 GLU H 1 18 GLU HB3 . . 4.290 2.282 2.191 2.495 . 0 0 "[ . 1 . 2 . 3]" 2
245 1 57 LEU HB2 1 58 GLU H . . 4.350 3.787 3.683 3.869 . 0 0 "[ . 1 . 2 . 3]" 2
246 1 57 LEU H 1 57 LEU HB2 . . 3.060 2.385 2.295 2.456 . 0 0 "[ . 1 . 2 . 3]" 2
247 1 31 PHE HB3 1 32 TYR H . . 4.430 4.272 4.092 4.399 . 0 0 "[ . 1 . 2 . 3]" 2
248 1 31 PHE H 1 39 CYS HA . . 5.230 3.792 3.481 3.954 . 0 0 "[ . 1 . 2 . 3]" 2
249 1 41 ARG HG2 1 42 PHE H . . 5.010 3.677 3.102 4.104 . 0 0 "[ . 1 . 2 . 3]" 2
250 1 55 GLU H 1 56 THR MG . . 7.210 4.632 4.262 4.944 . 0 0 "[ . 1 . 2 . 3]" 2
251 1 38 GLN QB 1 39 CYS H . . 4.500 2.401 1.864 3.387 . 0 0 "[ . 1 . 2 . 3]" 2
252 1 54 PHE HB3 1 55 GLU H . . 4.960 2.340 2.033 2.562 . 0 0 "[ . 1 . 2 . 3]" 2
253 1 19 ASP QB 1 50 ASN H . . 4.500 2.482 1.968 3.550 . 0 0 "[ . 1 . 2 . 3]" 2
254 1 39 CYS HA 1 40 GLU H . . 2.700 2.197 2.180 2.253 . 0 0 "[ . 1 . 2 . 3]" 2
255 1 53 ASN H 1 54 PHE H . . 5.050 3.325 2.604 4.285 . 0 0 "[ . 1 . 2 . 3]" 2
256 1 53 ASN H 1 53 ASN HB3 . . 3.890 2.848 2.570 3.237 . 0 0 "[ . 1 . 2 . 3]" 2
257 1 53 ASN H 1 53 ASN HB2 . . 4.270 3.593 3.335 3.884 . 0 0 "[ . 1 . 2 . 3]" 2
258 1 52 ASN HA 1 53 ASN H . . 3.110 2.460 2.241 2.875 . 0 0 "[ . 1 . 2 . 3]" 2
259 1 56 THR H 1 60 CYS H . . 4.200 3.990 3.660 4.242 0.042 30 0 "[ . 1 . 2 . 3]" 2
260 1 33 ASN H 1 38 GLN H . . 3.820 3.315 3.052 3.523 . 0 0 "[ . 1 . 2 . 3]" 2
261 1 54 PHE QD 1 60 CYS H . . 5.330 3.962 3.817 4.104 . 0 0 "[ . 1 . 2 . 3]" 2
262 1 34 ASN HA 1 38 GLN H . . 4.640 3.960 3.773 4.208 . 0 0 "[ . 1 . 2 . 3]" 2
263 1 15 PHE H 1 15 PHE HB3 . . 4.180 3.610 3.589 3.648 . 0 0 "[ . 1 . 2 . 3]" 2
264 1 13 PHE H 1 13 PHE HB3 . . 3.490 2.318 2.277 2.343 . 0 0 "[ . 1 . 2 . 3]" 2
265 1 65 GLU H 1 65 GLU QB . . 3.750 2.301 2.179 2.391 . 0 0 "[ . 1 . 2 . 3]" 2
266 1 55 GLU QB 1 56 THR H . . 4.510 2.864 2.508 3.827 . 0 0 "[ . 1 . 2 . 3]" 2
267 1 14 CYS H 1 14 CYS HB3 . . 3.670 3.544 3.520 3.570 . 0 0 "[ . 1 . 2 . 3]" 2
268 1 33 ASN HD22 1 40 GLU QG . . 5.020 4.274 3.578 4.922 . 0 0 "[ . 1 . 2 . 3]" 2
269 1 14 CYS HB2 1 15 PHE H . . 3.560 2.831 2.698 2.953 . 0 0 "[ . 1 . 2 . 3]" 2
270 1 59 GLU H 1 59 GLU HB2 . . 3.430 2.430 2.083 3.054 . 0 0 "[ . 1 . 2 . 3]" 2
271 1 63 ILE H 1 63 ILE HB . . 3.000 2.174 2.031 2.416 . 0 0 "[ . 1 . 2 . 3]" 2
272 1 29 ARG HE 1 55 GLU QG . . 4.740 3.130 1.974 3.567 . 0 0 "[ . 1 . 2 . 3]" 2
273 1 30 TYR H 1 41 ARG HA . . 5.010 4.975 4.868 5.050 0.040 5 0 "[ . 1 . 2 . 3]" 2
274 1 40 GLU HA 1 41 ARG H . . 3.520 2.277 2.204 2.346 . 0 0 "[ . 1 . 2 . 3]" 2
275 1 66 ASP HA 1 67 GLY H . . 4.910 2.694 2.236 3.629 . 0 0 "[ . 1 . 2 . 3]" 2
276 1 65 GLU HA 1 66 ASP H . . 3.380 3.561 3.512 3.593 0.213 19 0 "[ . 1 . 2 . 3]" 2
277 1 12 ASP H 1 12 ASP HB2 . . 3.590 2.745 2.156 3.591 0.001 22 0 "[ . 1 . 2 . 3]" 2
278 1 12 ASP H 1 12 ASP HB3 . . 3.460 2.795 2.273 3.594 0.134 2 0 "[ . 1 . 2 . 3]" 2
279 1 58 GLU HA 1 62 ASN H . . 4.110 3.730 3.439 3.898 . 0 0 "[ . 1 . 2 . 3]" 2
280 1 57 LEU HA 1 58 GLU H . . 4.390 3.620 3.586 3.627 . 0 0 "[ . 1 . 2 . 3]" 2
281 1 35 GLN H 1 35 GLN HB2 . . 3.070 2.125 2.073 2.215 . 0 0 "[ . 1 . 2 . 3]" 2
282 1 35 GLN H 1 35 GLN HB3 . . 3.250 3.103 2.931 3.251 0.001 25 0 "[ . 1 . 2 . 3]" 2
283 1 44 TYR QB 1 45 GLY H . . 4.980 3.381 1.908 4.121 . 0 0 "[ . 1 . 2 . 3]" 2
284 1 33 ASN HD21 1 36 THR MG . . 5.820 3.785 3.001 4.314 . 0 0 "[ . 1 . 2 . 3]" 2
285 1 63 ILE MG 1 64 CYS H . . 5.740 2.817 2.222 3.476 . 0 0 "[ . 1 . 2 . 3]" 2
286 1 61 LYS H 1 61 LYS QB . . 3.770 2.419 2.200 2.674 . 0 0 "[ . 1 . 2 . 3]" 2
287 1 24 ARG HB3 1 25 GLY H . . 5.090 3.566 1.817 4.727 . 0 0 "[ . 1 . 2 . 3]" 2
288 1 56 THR MG 1 57 LEU H . . 5.920 3.570 3.212 3.873 . 0 0 "[ . 1 . 2 . 3]" 2
289 1 57 LEU H 1 57 LEU HB3 . . 2.910 2.554 2.468 2.640 . 0 0 "[ . 1 . 2 . 3]" 2
290 1 37 LYS H 1 37 LYS QD . . 4.730 3.404 2.790 4.365 . 0 0 "[ . 1 . 2 . 3]" 2
291 1 61 LYS QB 1 62 ASN H . . 3.670 2.559 2.423 2.884 . 0 0 "[ . 1 . 2 . 3]" 2
292 1 61 LYS QG 1 62 ASN H . . 4.680 4.002 3.579 4.363 . 0 0 "[ . 1 . 2 . 3]" 2
293 1 60 CYS HA 1 64 CYS H . . 5.010 3.579 3.411 3.840 . 0 0 "[ . 1 . 2 . 3]" 2
294 1 65 GLU HB3 1 66 ASP H . . 3.740 3.495 3.274 3.725 . 0 0 "[ . 1 . 2 . 3]" 2
295 1 40 GLU HB2 1 41 ARG H . . 4.320 4.043 3.673 4.340 0.020 15 0 "[ . 1 . 2 . 3]" 2
296 1 61 LYS H 1 61 LYS QG . . 3.250 2.478 2.057 2.858 . 0 0 "[ . 1 . 2 . 3]" 2
297 1 65 GLU HB2 1 66 ASP H . . 3.610 3.063 2.917 3.282 . 0 0 "[ . 1 . 2 . 3]" 2
298 1 41 ARG H 1 41 ARG HG3 . . 3.770 3.744 3.551 3.886 0.116 11 0 "[ . 1 . 2 . 3]" 2
299 1 13 PHE H 1 14 CYS H . . 3.200 2.704 2.668 2.762 . 0 0 "[ . 1 . 2 . 3]" 2
300 1 14 CYS H 1 15 PHE H . . 3.010 2.619 2.552 2.737 . 0 0 "[ . 1 . 2 . 3]" 2
301 1 31 PHE HA 1 54 PHE QE . . 4.030 3.124 2.896 3.215 . 0 0 "[ . 1 . 2 . 3]" 2
302 1 31 PHE HA 1 54 PHE HZ . . 5.500 5.551 5.332 5.640 0.140 9 0 "[ . 1 . 2 . 3]" 2
303 1 54 PHE HA 1 54 PHE QE . . 4.990 4.763 4.697 4.819 . 0 0 "[ . 1 . 2 . 3]" 2
304 1 52 ASN HA 1 54 PHE QE . . 3.850 3.189 2.873 3.588 . 0 0 "[ . 1 . 2 . 3]" 2
305 1 52 ASN HA 1 54 PHE HZ . . 4.280 4.304 4.059 4.480 0.200 5 0 "[ . 1 . 2 . 3]" 2
306 1 14 CYS HA 1 54 PHE QE . . 5.090 3.415 3.236 3.564 . 0 0 "[ . 1 . 2 . 3]" 2
307 1 14 CYS HA 1 54 PHE HZ . . 4.970 4.083 3.798 4.265 . 0 0 "[ . 1 . 2 . 3]" 2
308 1 54 PHE QE 1 63 ILE HA . . 5.150 4.534 4.440 4.735 . 0 0 "[ . 1 . 2 . 3]" 2
309 1 32 TYR QB 1 54 PHE QE . . 4.540 3.176 3.032 3.325 . 0 0 "[ . 1 . 2 . 3]" 2
310 1 54 PHE QE 1 60 CYS HB3 . . 5.200 4.856 4.754 4.934 . 0 0 "[ . 1 . 2 . 3]" 2
311 1 54 PHE QE 1 60 CYS HB2 . . 4.890 3.821 3.762 3.893 . 0 0 "[ . 1 . 2 . 3]" 2
312 1 54 PHE QE 1 60 CYS HA . . 4.200 3.034 2.979 3.113 . 0 0 "[ . 1 . 2 . 3]" 2
313 1 54 PHE QE 1 59 GLU QG . . 5.230 4.121 3.398 4.783 . 0 0 "[ . 1 . 2 . 3]" 2
314 1 54 PHE HZ 1 60 CYS HA . . 4.790 3.561 3.466 3.657 . 0 0 "[ . 1 . 2 . 3]" 2
315 1 54 PHE QE 1 63 ILE HB . . 3.540 2.051 1.967 2.238 . 0 0 "[ . 1 . 2 . 3]" 2
316 1 54 PHE HZ 1 63 ILE HB . . 3.850 3.039 2.540 3.414 . 0 0 "[ . 1 . 2 . 3]" 2
317 1 54 PHE QE 1 63 ILE QG . . 3.400 2.422 1.945 3.376 . 0 0 "[ . 1 . 2 . 3]" 2
318 1 54 PHE QE 1 63 ILE MG . . 5.440 1.898 1.761 2.204 . 0 0 "[ . 1 . 2 . 3]" 2
319 1 54 PHE HZ 1 63 ILE MG . . 5.410 1.956 1.787 2.456 . 0 0 "[ . 1 . 2 . 3]" 2
320 1 54 PHE QE 1 63 ILE MD . . 5.610 2.820 1.793 3.821 . 0 0 "[ . 1 . 2 . 3]" 2
321 1 54 PHE HZ 1 63 ILE MD . . 6.630 4.476 3.505 5.115 . 0 0 "[ . 1 . 2 . 3]" 2
322 1 30 TYR HA 1 54 PHE QD . . 5.460 5.088 4.920 5.220 . 0 0 "[ . 1 . 2 . 3]" 2
323 1 31 PHE HA 1 54 PHE QD . . 3.410 2.116 2.042 2.230 . 0 0 "[ . 1 . 2 . 3]" 2
324 1 13 PHE HE1 1 52 ASN HA . . 4.480 3.351 2.945 3.592 . 0 0 "[ . 1 . 2 . 3]" 2
325 1 15 PHE HA 1 15 PHE QD . . 3.500 2.441 2.284 2.646 . 0 0 "[ . 1 . 2 . 3]" 2
326 1 66 ASP HA 1 71 PHE CG . . 4.470 4.410 3.851 4.703 0.233 7 0 "[ . 1 . 2 . 3]" 2
327 1 53 ASN HA 1 54 PHE QD . . 4.490 4.082 3.746 4.322 . 0 0 "[ . 1 . 2 . 3]" 2
328 1 31 PHE HE1 1 42 PHE HA . . 4.780 4.237 3.978 4.771 . 0 0 "[ . 1 . 2 . 3]" 2
329 1 13 PHE QD 1 52 ASN HA . . 3.530 2.710 2.368 2.934 . 0 0 "[ . 1 . 2 . 3]" 2
330 1 11 PRO HA 1 13 PHE HE2 . . 4.780 3.929 3.709 4.538 . 0 0 "[ . 1 . 2 . 3]" 2
331 1 13 PHE HE1 1 14 CYS HA . . 5.040 3.364 3.178 3.502 . 0 0 "[ . 1 . 2 . 3]" 2
332 1 13 PHE QD 1 14 CYS HA . . 3.960 2.619 2.474 2.741 . 0 0 "[ . 1 . 2 . 3]" 2
333 1 13 PHE HZ 1 63 ILE HA . . 5.110 5.044 4.792 5.220 0.110 16 0 "[ . 1 . 2 . 3]" 2
334 1 54 PHE QD 1 59 GLU HA . . 5.090 4.830 4.576 5.035 . 0 0 "[ . 1 . 2 . 3]" 2
335 1 18 GLU HA 1 31 PHE HE2 . . 5.150 4.495 4.141 4.956 . 0 0 "[ . 1 . 2 . 3]" 2
336 1 13 PHE QD 1 51 MET HA . . 5.090 5.026 4.877 5.178 0.088 17 0 "[ . 1 . 2 . 3]" 2
337 1 54 PHE HB2 1 54 PHE QD . . 3.240 2.465 2.429 2.489 . 0 0 "[ . 1 . 2 . 3]" 2
338 1 31 PHE HE2 1 33 ASN QB . . 3.550 2.842 2.516 3.102 . 0 0 "[ . 1 . 2 . 3]" 2
339 1 31 PHE HE1 1 42 PHE HB3 . . 3.670 2.097 1.965 2.508 . 0 0 "[ . 1 . 2 . 3]" 2
340 1 31 PHE QB 1 31 PHE HE2 . . 5.020 4.433 4.416 4.452 . 0 0 "[ . 1 . 2 . 3]" 2
341 1 54 PHE QD 1 59 GLU QG . . 4.350 2.660 1.835 3.713 . 0 0 "[ . 1 . 2 . 3]" 2
342 1 54 PHE QD 1 59 GLU HB3 . . 3.330 3.432 2.757 4.305 0.975 6 6 "[ .+ 1 - ** *. * 3]" 2
343 1 31 PHE HE1 1 40 GLU QG . . 5.040 4.191 3.803 4.559 . 0 0 "[ . 1 . 2 . 3]" 2
344 1 11 PRO QB 1 13 PHE HE2 . . 3.920 1.960 1.910 2.168 . 0 0 "[ . 1 . 2 . 3]" 2
345 1 11 PRO QG 1 13 PHE HE2 . . 3.830 3.393 2.864 3.565 . 0 0 "[ . 1 . 2 . 3]" 2
346 1 11 PRO QG 1 13 PHE HE1 . . 3.870 4.263 3.694 4.366 0.496 10 0 "[ . 1 . 2 . 3]" 2
347 1 14 CYS HB2 1 15 PHE QD . . 4.350 4.058 3.861 4.211 . 0 0 "[ . 1 . 2 . 3]" 2
348 1 10 LYS QB 1 15 PHE HE2 . . 4.080 2.928 2.631 3.165 . 0 0 "[ . 1 . 2 . 3]" 2
349 1 10 LYS QB 1 15 PHE HZ . . 3.730 2.555 2.002 2.805 . 0 0 "[ . 1 . 2 . 3]" 2
350 1 31 PHE HE1 1 40 GLU HB2 . . 3.580 2.576 1.998 3.459 . 0 0 "[ . 1 . 2 . 3]" 2
351 1 14 CYS HB2 1 15 PHE HZ . . 4.960 4.765 4.444 5.033 0.073 25 0 "[ . 1 . 2 . 3]" 2
352 1 11 PRO QG 1 13 PHE QD . . 4.840 4.411 3.906 4.558 . 0 0 "[ . 1 . 2 . 3]" 2
353 1 13 PHE QD 1 16 LEU QB . . 4.090 4.161 4.047 4.294 0.204 22 0 "[ . 1 . 2 . 3]" 2
354 1 13 PHE HE1 1 51 MET QB . . 5.240 4.073 2.999 4.657 . 0 0 "[ . 1 . 2 . 3]" 2
355 1 13 PHE HZ 1 63 ILE MG . . 4.790 1.823 1.741 1.916 . 0 0 "[ . 1 . 2 . 3]" 2
356 1 10 LYS QD 1 15 PHE HZ . . 4.220 2.002 1.763 2.293 . 0 0 "[ . 1 . 2 . 3]" 2
357 1 54 PHE QD 1 63 ILE MG . . 7.400 3.999 3.910 4.276 . 0 0 "[ . 1 . 2 . 3]" 2
358 1 13 PHE QD 1 63 ILE MG . . 5.970 4.355 4.185 4.497 . 0 0 "[ . 1 . 2 . 3]" 2
359 1 27 ILE MD 1 44 TYR HD2 . . 6.090 2.552 1.962 3.290 . 0 0 "[ . 1 . 2 . 3]" 2
360 1 13 PHE HZ 1 63 ILE MD . . 6.130 4.495 3.018 5.310 . 0 0 "[ . 1 . 2 . 3]" 2
361 1 54 PHE QD 1 63 ILE MD . . 6.320 3.553 2.353 5.011 . 0 0 "[ . 1 . 2 . 3]" 2
362 1 18 GLU HB2 1 31 PHE HE2 . . 4.500 4.492 4.424 4.572 0.072 25 0 "[ . 1 . 2 . 3]" 2
363 1 18 GLU HB3 1 31 PHE HE2 . . 4.350 2.808 2.734 2.887 . 0 0 "[ . 1 . 2 . 3]" 2
364 1 30 TYR HA 1 42 PHE HD1 . . 3.490 2.390 2.233 2.612 . 0 0 "[ . 1 . 2 . 3]" 2
365 1 30 TYR HA 1 30 TYR QD . . 3.640 3.239 3.207 3.263 . 0 0 "[ . 1 . 2 . 3]" 2
366 1 31 PHE HA 1 42 PHE HE1 . . 3.720 3.888 3.832 3.936 0.216 22 0 "[ . 1 . 2 . 3]" 2
367 1 42 PHE HE1 1 53 ASN HA . . 3.170 2.174 1.972 2.475 . 0 0 "[ . 1 . 2 . 3]" 2
368 1 42 PHE HE2 1 44 TYR HA . . 3.550 3.281 2.963 3.569 0.019 30 0 "[ . 1 . 2 . 3]" 2
369 1 20 PRO HA 1 42 PHE HZ . . 4.810 4.324 3.705 4.827 0.017 14 0 "[ . 1 . 2 . 3]" 2
370 1 42 PHE HZ 1 53 ASN HA . . 4.090 2.279 2.095 2.700 . 0 0 "[ . 1 . 2 . 3]" 2
371 1 42 PHE HZ 1 44 TYR HA . . 5.010 4.180 3.646 4.578 . 0 0 "[ . 1 . 2 . 3]" 2
372 1 29 ARG HA 1 30 TYR HE1 . . 4.230 3.756 3.541 4.161 . 0 0 "[ . 1 . 2 . 3]" 2
373 1 29 ARG HA 1 30 TYR QD . . 3.560 2.605 2.486 2.882 . 0 0 "[ . 1 . 2 . 3]" 2
374 1 31 PHE HD2 1 33 ASN HA . . 3.730 3.490 3.160 3.665 . 0 0 "[ . 1 . 2 . 3]" 2
375 1 20 PRO HA 1 44 TYR QE . . 3.720 3.842 3.499 3.954 0.234 17 0 "[ . 1 . 2 . 3]" 2
376 1 30 TYR HE1 1 55 GLU HA . . 4.540 4.375 4.043 4.642 0.102 30 0 "[ . 1 . 2 . 3]" 2
377 1 44 TYR QE 1 49 GLY QA . . 3.830 2.605 2.164 2.896 . 0 0 "[ . 1 . 2 . 3]" 2
378 1 32 TYR QE 1 34 ASN HA . . 3.390 3.479 3.398 3.609 0.219 23 0 "[ . 1 . 2 . 3]" 2
379 1 20 PRO HD3 1 42 PHE HD2 . . 4.370 3.655 3.357 3.965 . 0 0 "[ . 1 . 2 . 3]" 2
380 1 18 GLU HA 1 31 PHE HD2 . . 4.010 3.290 2.760 3.713 . 0 0 "[ . 1 . 2 . 3]" 2
381 1 24 ARG HA 1 26 TYR HD1 . . 4.760 3.772 3.155 4.488 . 0 0 "[ . 1 . 2 . 3]" 2
382 1 18 GLU HA 1 42 PHE HZ . . 5.100 4.527 4.119 4.904 . 0 0 "[ . 1 . 2 . 3]" 2
383 1 24 ARG HA 1 26 TYR QE . . 4.060 3.083 1.987 4.173 0.113 23 0 "[ . 1 . 2 . 3]" 2
384 1 26 TYR QE 1 45 GLY QA . . 4.380 3.604 2.346 4.214 . 0 0 "[ . 1 . 2 . 3]" 2
385 1 29 ARG QD 1 30 TYR QD . . 4.670 3.856 3.494 4.438 . 0 0 "[ . 1 . 2 . 3]" 2
386 1 30 TYR HE2 1 57 LEU HA . . 4.420 4.386 4.144 4.505 0.085 19 0 "[ . 1 . 2 . 3]" 2
387 1 20 PRO QB 1 26 TYR QE . . 4.280 3.680 3.262 3.914 . 0 0 "[ . 1 . 2 . 3]" 2
388 1 30 TYR HB3 1 30 TYR QD . . 3.140 2.307 2.298 2.324 . 0 0 "[ . 1 . 2 . 3]" 2
389 1 30 TYR QD 1 57 LEU HA . . 3.500 2.931 2.676 3.212 . 0 0 "[ . 1 . 2 . 3]" 2
390 1 44 TYR QE 1 46 GLY QA . . 3.320 2.657 2.229 3.005 . 0 0 "[ . 1 . 2 . 3]" 2
391 1 42 PHE HZ 1 53 ASN HB2 . . 3.790 2.196 1.990 2.379 . 0 0 "[ . 1 . 2 . 3]" 2
392 1 29 ARG HB3 1 42 PHE HE1 . . 3.400 2.824 2.666 3.132 . 0 0 "[ . 1 . 2 . 3]" 2
393 1 26 TYR HD1 1 43 LYS QB . . 3.710 2.470 1.925 2.893 . 0 0 "[ . 1 . 2 . 3]" 2
394 1 30 TYR HE2 1 41 ARG QB . . 4.320 3.838 3.680 3.991 . 0 0 "[ . 1 . 2 . 3]" 2
395 1 29 ARG HB3 1 30 TYR QD . . 5.230 4.098 3.866 4.574 . 0 0 "[ . 1 . 2 . 3]" 2
396 1 30 TYR QD 1 41 ARG QB . . 5.000 4.106 3.914 4.217 . 0 0 "[ . 1 . 2 . 3]" 2
397 1 26 TYR HD1 1 43 LYS QG . . 4.140 3.148 2.604 3.439 . 0 0 "[ . 1 . 2 . 3]" 2
398 1 30 TYR HE2 1 41 ARG HG3 . . 3.720 2.587 2.497 2.707 . 0 0 "[ . 1 . 2 . 3]" 2
399 1 30 TYR QD 1 41 ARG HG3 . . 4.560 2.816 2.717 2.870 . 0 0 "[ . 1 . 2 . 3]" 2
400 1 30 TYR QD 1 41 ARG HG2 . . 3.780 4.209 4.115 4.297 0.517 11 4 "[ * 1+ . - 2 . * 3]" 2
401 1 18 GLU QG 1 42 PHE HD2 . . 3.710 2.292 2.086 2.637 . 0 0 "[ . 1 . 2 . 3]" 2
402 1 29 ARG HB2 1 42 PHE HZ . . 4.560 3.792 3.489 4.012 . 0 0 "[ . 1 . 2 . 3]" 2
403 1 28 THR MG 1 30 TYR HE1 . . 5.590 3.240 3.041 3.362 . 0 0 "[ . 1 . 2 . 3]" 2
404 1 30 TYR HE2 1 57 LEU MD1 . . 5.390 2.681 2.409 2.920 . 0 0 "[ . 1 . 2 . 3]" 2
405 1 30 TYR HE2 1 57 LEU HB2 . . 3.790 2.481 2.204 2.824 . 0 0 "[ . 1 . 2 . 3]" 2
406 1 28 THR MG 1 30 TYR QD . . 6.370 4.456 4.293 4.551 . 0 0 "[ . 1 . 2 . 3]" 2
407 1 30 TYR QD 1 57 LEU MD2 . . 5.770 4.024 3.907 4.173 . 0 0 "[ . 1 . 2 . 3]" 2
408 1 30 TYR QD 1 57 LEU MD1 . . 5.080 1.820 1.740 2.016 . 0 0 "[ . 1 . 2 . 3]" 2
409 1 30 TYR QD 1 57 LEU HB2 . . 4.370 2.609 2.214 3.175 . 0 0 "[ . 1 . 2 . 3]" 2
410 1 27 ILE MD 1 44 TYR QE . . 5.570 3.737 2.676 4.426 . 0 0 "[ . 1 . 2 . 3]" 2
411 1 18 GLU HB3 1 31 PHE HD2 . . 3.790 2.935 2.660 3.150 . 0 0 "[ . 1 . 2 . 3]" 2
412 1 32 TYR QE 1 38 GLN HA . . 3.790 2.649 2.345 2.921 . 0 0 "[ . 1 . 2 . 3]" 2
413 1 32 TYR QE 1 65 GLU HA . . 3.430 3.062 2.696 3.425 . 0 0 "[ . 1 . 2 . 3]" 2
414 1 30 TYR QD 1 55 GLU HA . . 4.020 3.132 2.706 3.489 . 0 0 "[ . 1 . 2 . 3]" 2
415 1 32 TYR QE 1 37 LYS HA . . 3.830 2.851 2.483 3.219 . 0 0 "[ . 1 . 2 . 3]" 2
416 1 32 TYR QE 1 61 LYS HE2 . . 4.420 4.274 2.902 4.556 0.136 6 0 "[ . 1 . 2 . 3]" 2
417 1 32 TYR QE 1 61 LYS HE3 . . 4.430 4.532 4.370 4.774 0.344 16 0 "[ . 1 . 2 . 3]" 2
418 1 32 TYR QE 1 64 CYS HB3 . . 3.980 3.828 3.558 4.128 0.148 23 0 "[ . 1 . 2 . 3]" 2
419 1 32 TYR QE 1 64 CYS HB2 . . 4.590 3.737 3.383 3.979 . 0 0 "[ . 1 . 2 . 3]" 2
420 1 32 TYR QE 1 37 LYS HG2 . . 4.580 4.381 3.446 4.928 0.348 6 0 "[ . 1 . 2 . 3]" 2
421 1 30 TYR HA 1 31 PHE HA . . 4.800 4.575 4.546 4.609 . 0 0 "[ . 1 . 2 . 3]" 2
422 1 30 TYR HA 1 42 PHE HA . . 5.770 5.507 5.287 5.777 0.007 13 0 "[ . 1 . 2 . 3]" 2
423 1 30 TYR HA 1 41 ARG HA . . 3.050 2.405 2.286 2.457 . 0 0 "[ . 1 . 2 . 3]" 2
424 1 31 PHE HA 1 53 ASN HA . . 4.370 4.020 3.689 4.137 . 0 0 "[ . 1 . 2 . 3]" 2
425 1 32 TYR HA 1 39 CYS HA . . 2.820 1.915 1.709 2.045 . 0 0 "[ . 1 . 2 . 3]" 2
426 1 19 ASP HA 1 20 PRO HD2 . . 2.890 2.184 2.142 2.216 . 0 0 "[ . 1 . 2 . 3]" 2
427 1 19 ASP HA 1 20 PRO HD3 . . 2.980 2.160 2.053 2.285 . 0 0 "[ . 1 . 2 . 3]" 2
428 1 18 GLU HA 1 19 ASP HA . . 4.430 4.481 4.435 4.558 0.128 25 0 "[ . 1 . 2 . 3]" 2
429 1 31 PHE HA 1 54 PHE HB2 . . 5.530 4.138 4.022 4.247 . 0 0 "[ . 1 . 2 . 3]" 2
430 1 39 CYS HA 1 60 CYS HB2 . . 5.340 5.434 5.219 5.553 0.213 15 0 "[ . 1 . 2 . 3]" 2
431 1 19 ASP HA 1 20 PRO HG2 . . 4.370 4.335 4.318 4.380 0.010 22 0 "[ . 1 . 2 . 3]" 2
432 1 19 ASP HA 1 20 PRO HG3 . . 4.570 4.310 4.233 4.409 . 0 0 "[ . 1 . 2 . 3]" 2
433 1 31 PHE HA 1 60 CYS HA . . 5.060 5.182 5.118 5.238 0.178 7 0 "[ . 1 . 2 . 3]" 2
434 1 39 CYS HA 1 40 GLU HB2 . . 4.830 4.617 4.178 4.928 0.098 4 0 "[ . 1 . 2 . 3]" 2
435 1 33 ASN QB 1 39 CYS HA . . 4.710 4.353 4.159 4.522 . 0 0 "[ . 1 . 2 . 3]" 2
436 1 39 CYS HA 1 57 LEU MD1 . . 6.390 3.767 3.635 3.957 . 0 0 "[ . 1 . 2 . 3]" 2
437 1 18 GLU HB3 1 31 PHE HA . . 5.680 5.981 5.873 6.162 0.482 22 0 "[ . 1 . 2 . 3]" 2
438 1 52 ASN HA 1 54 PHE QD . . 4.870 4.143 3.759 4.564 . 0 0 "[ . 1 . 2 . 3]" 2
439 1 44 TYR HA 1 44 TYR HD1 . . 3.830 2.185 1.984 2.283 . 0 0 "[ . 1 . 2 . 3]" 2
440 1 20 PRO HA 1 42 PHE HE2 . . 3.030 2.825 2.413 3.124 0.094 25 0 "[ . 1 . 2 . 3]" 2
441 1 30 TYR HE1 1 56 THR HA . . 3.330 2.975 2.427 3.381 0.051 30 0 "[ . 1 . 2 . 3]" 2
442 1 30 TYR QD 1 41 ARG HA . . 3.800 3.282 3.163 3.342 . 0 0 "[ . 1 . 2 . 3]" 2
443 1 30 TYR QD 1 56 THR HA . . 3.480 3.230 2.788 3.551 0.071 30 0 "[ . 1 . 2 . 3]" 2
444 1 30 TYR HA 1 40 GLU HA . . 5.340 5.370 5.211 5.469 0.129 5 0 "[ . 1 . 2 . 3]" 2
445 1 31 PHE HA 1 52 ASN HA . . 4.450 4.182 3.768 4.554 0.104 30 0 "[ . 1 . 2 . 3]" 2
446 1 20 PRO HA 1 44 TYR HA . . 3.460 2.163 1.941 2.472 . 0 0 "[ . 1 . 2 . 3]" 2
447 1 42 PHE HA 1 43 LYS HA . . 4.960 4.336 4.309 4.380 . 0 0 "[ . 1 . 2 . 3]" 2
448 1 14 CYS HA 1 52 ASN HA . . 4.780 3.519 2.980 3.733 . 0 0 "[ . 1 . 2 . 3]" 2
449 1 56 THR HA 1 56 THR HB . . 2.850 2.752 2.648 2.865 0.015 14 0 "[ . 1 . 2 . 3]" 2
450 1 29 ARG HA 1 55 GLU HA . . 3.940 2.539 2.027 2.991 . 0 0 "[ . 1 . 2 . 3]" 2
451 1 50 ASN HA 1 51 MET HA . . 4.440 4.406 4.352 4.466 0.026 21 0 "[ . 1 . 2 . 3]" 2
452 1 51 MET HA 1 52 ASN HA . . 5.250 4.852 4.548 5.005 . 0 0 "[ . 1 . 2 . 3]" 2
453 1 63 ILE HA 1 64 CYS HA . . 5.590 4.668 4.640 4.703 . 0 0 "[ . 1 . 2 . 3]" 2
454 1 11 PRO QD 1 64 CYS HA . . 4.120 3.383 3.116 3.601 . 0 0 "[ . 1 . 2 . 3]" 2
455 1 42 PHE HA 1 42 PHE HB3 . . 2.840 2.637 2.621 2.656 . 0 0 "[ . 1 . 2 . 3]" 2
456 1 13 PHE QB 1 52 ASN HA . . 5.680 4.604 4.166 4.864 . 0 0 "[ . 1 . 2 . 3]" 2
457 1 39 CYS HB2 1 40 GLU HA . . 5.110 5.001 4.811 5.094 . 0 0 "[ . 1 . 2 . 3]" 2
458 1 37 LYS HA 1 38 GLN HA . . 4.960 4.332 4.317 4.362 . 0 0 "[ . 1 . 2 . 3]" 2
459 1 54 PHE HA 1 60 CYS HB2 . . 5.060 4.546 4.470 4.643 . 0 0 "[ . 1 . 2 . 3]" 2
460 1 42 PHE HA 1 42 PHE HB2 . . 2.660 2.272 2.261 2.281 . 0 0 "[ . 1 . 2 . 3]" 2
461 1 30 TYR HB3 1 41 ARG HA . . 3.740 3.838 3.706 3.914 0.174 18 0 "[ . 1 . 2 . 3]" 2
462 1 20 PRO QB 1 44 TYR HA . . 3.670 2.489 2.065 2.824 . 0 0 "[ . 1 . 2 . 3]" 2
463 1 56 THR HA 1 57 LEU HA . . 4.510 4.312 4.306 4.321 . 0 0 "[ . 1 . 2 . 3]" 2
464 1 54 PHE HA 1 59 GLU QG . . 6.370 4.362 3.199 5.325 . 0 0 "[ . 1 . 2 . 3]" 2
465 1 54 PHE HA 1 60 CYS HA . . 4.970 5.058 4.997 5.123 0.153 28 0 "[ . 1 . 2 . 3]" 2
466 1 40 GLU HA 1 40 GLU QG . . 3.470 2.542 1.949 3.128 . 0 0 "[ . 1 . 2 . 3]" 2
467 1 22 ILE HA 1 22 ILE HB . . 3.120 2.893 2.665 2.991 . 0 0 "[ . 1 . 2 . 3]" 2
468 1 16 LEU QB 1 52 ASN HA . . 4.840 4.994 4.725 5.188 0.348 23 0 "[ . 1 . 2 . 3]" 2
469 1 29 ARG HB3 1 53 ASN HA . . 4.750 3.583 3.370 3.803 . 0 0 "[ . 1 . 2 . 3]" 2
470 1 40 GLU HA 1 41 ARG HB3 . . 5.470 5.510 5.372 5.617 0.147 25 0 "[ . 1 . 2 . 3]" 2
471 1 11 PRO QG 1 64 CYS HA . . 4.320 2.676 2.327 3.331 . 0 0 "[ . 1 . 2 . 3]" 2
472 1 16 LEU QD 1 50 ASN HA . . 6.000 4.712 3.830 5.594 . 0 0 "[ . 1 . 2 . 3]" 2
473 1 16 LEU QD 1 52 ASN HA . . 7.120 5.686 5.094 6.398 . 0 0 "[ . 1 . 2 . 3]" 2
474 1 50 ASN HA 1 51 MET QB . . 6.700 4.805 4.347 5.043 . 0 0 "[ . 1 . 2 . 3]" 2
475 1 42 PHE HA 1 43 LYS QB . . 4.390 4.437 4.128 4.861 0.471 22 0 "[ . 1 . 2 . 3]" 2
476 1 41 ARG QB 1 42 PHE HA . . 4.920 4.087 3.853 4.239 . 0 0 "[ . 1 . 2 . 3]" 2
477 1 51 MET QB 1 52 ASN HA . . 5.790 3.803 3.629 4.253 . 0 0 "[ . 1 . 2 . 3]" 2
478 1 41 ARG HA 1 41 ARG HG3 . . 4.020 2.095 1.992 2.152 . 0 0 "[ . 1 . 2 . 3]" 2
479 1 41 ARG HA 1 41 ARG HG2 . . 3.820 2.872 2.780 3.081 . 0 0 "[ . 1 . 2 . 3]" 2
480 1 43 LYS QG 1 44 TYR HA . . 5.750 5.054 4.733 5.405 . 0 0 "[ . 1 . 2 . 3]" 2
481 1 10 LYS QD 1 64 CYS HA . . 4.190 3.585 2.738 3.951 . 0 0 "[ . 1 . 2 . 3]" 2
482 1 29 ARG HA 1 29 ARG QG . . 3.550 2.795 2.260 3.021 . 0 0 "[ . 1 . 2 . 3]" 2
483 1 41 ARG HA 1 57 LEU MD1 . . 7.250 4.293 4.003 4.486 . 0 0 "[ . 1 . 2 . 3]" 2
484 1 28 THR MG 1 41 ARG HA . . 6.160 4.521 4.313 4.756 . 0 0 "[ . 1 . 2 . 3]" 2
485 1 38 GLN HA 1 57 LEU MD1 . . 6.530 5.732 5.446 5.928 . 0 0 "[ . 1 . 2 . 3]" 2
486 1 56 THR HA 1 57 LEU HB2 . . 5.010 4.423 4.360 4.506 . 0 0 "[ . 1 . 2 . 3]" 2
487 1 31 PHE HE2 1 33 ASN HA . . 3.090 2.771 2.278 2.923 . 0 0 "[ . 1 . 2 . 3]" 2
488 1 15 PHE QD 1 34 ASN HA . . 4.780 4.364 3.899 4.759 . 0 0 "[ . 1 . 2 . 3]" 2
489 1 26 TYR HA 1 26 TYR HD1 . . 3.480 2.016 1.820 2.191 . 0 0 "[ . 1 . 2 . 3]" 2
490 1 26 TYR HD1 1 43 LYS HA . . 4.930 4.697 4.044 5.091 0.161 18 0 "[ . 1 . 2 . 3]" 2
491 1 28 THR HA 1 30 TYR HE1 . . 5.500 5.654 5.554 5.795 0.295 30 0 "[ . 1 . 2 . 3]" 2
492 1 28 THR HA 1 29 ARG HA . . 5.130 4.516 4.423 4.614 . 0 0 "[ . 1 . 2 . 3]" 2
493 1 54 PHE HA 1 55 GLU HA . . 5.080 4.397 4.356 4.457 . 0 0 "[ . 1 . 2 . 3]" 2
494 1 55 GLU HA 1 56 THR HA . . 5.220 4.563 4.429 4.599 . 0 0 "[ . 1 . 2 . 3]" 2
495 1 20 PRO HA 1 20 PRO HD2 . . 4.480 4.048 4.047 4.049 . 0 0 "[ . 1 . 2 . 3]" 2
496 1 10 LYS HA 1 11 PRO QD . . 2.880 1.947 1.898 2.067 . 0 0 "[ . 1 . 2 . 3]" 2
497 1 14 CYS HA 1 32 TYR QB . . 3.920 3.152 2.948 3.342 . 0 0 "[ . 1 . 2 . 3]" 2
498 1 14 CYS HA 1 52 ASN HB2 . . 4.260 3.442 3.051 4.319 0.059 30 0 "[ . 1 . 2 . 3]" 2
499 1 29 ARG QD 1 55 GLU HA . . 2.920 1.805 1.588 1.957 . 0 0 "[ . 1 . 2 . 3]" 2
500 1 67 GLY HA2 1 68 PRO QD . . 3.970 2.491 1.926 3.451 . 0 0 "[ . 1 . 2 . 3]" 2
501 1 13 PHE HA 1 13 PHE HB2 . . 3.010 2.341 2.322 2.352 . 0 0 "[ . 1 . 2 . 3]" 2
502 1 29 ARG HA 1 55 GLU HB3 . . 5.080 4.562 3.834 5.085 0.005 30 0 "[ . 1 . 2 . 3]" 2
503 1 65 GLU HA 1 65 GLU QG . . 3.030 2.009 1.953 2.071 . 0 0 "[ . 1 . 2 . 3]" 2
504 1 27 ILE HA 1 27 ILE HB . . 2.960 2.969 2.845 2.990 0.030 2 0 "[ . 1 . 2 . 3]" 2
505 1 56 THR HB 1 58 GLU HB3 . . 4.510 3.847 3.691 4.127 . 0 0 "[ . 1 . 2 . 3]" 2
506 1 29 ARG HB3 1 55 GLU HA . . 3.310 3.476 3.358 3.654 0.344 30 0 "[ . 1 . 2 . 3]" 2
507 1 11 PRO HA 1 11 PRO QG . . 3.830 3.540 3.539 3.540 . 0 0 "[ . 1 . 2 . 3]" 2
508 1 13 PHE HA 1 16 LEU QD . . 4.890 2.626 2.000 3.718 . 0 0 "[ . 1 . 2 . 3]" 2
509 1 27 ILE HA 1 27 ILE QG . . 3.850 2.613 2.479 2.988 . 0 0 "[ . 1 . 2 . 3]" 2
510 1 43 LYS HA 1 43 LYS QG . . 3.640 2.782 2.002 3.429 . 0 0 "[ . 1 . 2 . 3]" 2
511 1 14 CYS HA 1 51 MET QB . . 6.930 5.127 4.791 5.752 . 0 0 "[ . 1 . 2 . 3]" 2
512 1 29 ARG QG 1 55 GLU HA . . 4.110 3.735 2.997 3.966 . 0 0 "[ . 1 . 2 . 3]" 2
513 1 34 ASN HA 1 37 LYS HG2 . . 4.300 3.991 2.823 4.408 0.108 15 0 "[ . 1 . 2 . 3]" 2
514 1 34 ASN HA 1 37 LYS HG3 . . 4.350 2.910 2.375 4.296 . 0 0 "[ . 1 . 2 . 3]" 2
515 1 56 THR HB 1 57 LEU HB2 . . 5.830 5.361 5.138 5.543 . 0 0 "[ . 1 . 2 . 3]" 2
516 1 11 PRO QD 1 13 PHE HZ . . 5.460 5.164 4.679 5.227 . 0 0 "[ . 1 . 2 . 3]" 2
517 1 63 ILE HA 1 66 ASP HA . . 4.240 4.266 4.105 4.417 0.177 7 0 "[ . 1 . 2 . 3]" 2
518 1 67 GLY HA3 1 68 PRO QD . . 4.280 2.379 1.939 3.444 . 0 0 "[ . 1 . 2 . 3]" 2
519 1 24 ARG HA 1 45 GLY QA . . 4.450 2.811 1.865 3.809 . 0 0 "[ . 1 . 2 . 3]" 2
520 1 24 ARG HA 1 24 ARG QD . . 4.570 3.785 1.990 4.296 . 0 0 "[ . 1 . 2 . 3]" 2
521 1 59 GLU HA 1 62 ASN HB2 . . 3.290 2.839 2.201 3.585 0.295 12 0 "[ . 1 . 2 . 3]" 2
522 1 59 GLU HA 1 62 ASN HB3 . . 3.580 3.212 2.761 3.623 0.043 28 0 "[ . 1 . 2 . 3]" 2
523 1 19 ASP QB 1 49 GLY QA . . 3.540 2.917 1.993 3.779 0.239 19 0 "[ . 1 . 2 . 3]" 2
524 1 51 MET HA 1 53 ASN HB2 . . 6.100 5.338 4.451 6.037 . 0 0 "[ . 1 . 2 . 3]" 2
525 1 59 GLU HA 1 59 GLU QG . . 3.770 2.413 1.951 3.288 . 0 0 "[ . 1 . 2 . 3]" 2
526 1 51 MET HA 1 51 MET HG2 . . 3.060 2.865 1.973 3.649 0.589 17 6 "[ * - * * . + *2 . 3]" 2
527 1 51 MET HA 1 53 ASN HB3 . . 4.390 4.183 3.725 4.528 0.138 18 0 "[ . 1 . 2 . 3]" 2
528 1 58 GLU HA 1 58 GLU HG2 . . 4.260 2.637 2.566 2.695 . 0 0 "[ . 1 . 2 . 3]" 2
529 1 58 GLU HA 1 58 GLU HG3 . . 3.450 2.349 2.274 2.457 . 0 0 "[ . 1 . 2 . 3]" 2
530 1 24 ARG HA 1 24 ARG HB2 . . 3.030 2.685 2.411 3.027 . 0 0 "[ . 1 . 2 . 3]" 2
531 1 48 LEU HA 1 48 LEU HB3 . . 3.040 2.917 2.194 3.006 . 0 0 "[ . 1 . 2 . 3]" 2
532 1 18 GLU QG 1 20 PRO HD3 . . 3.840 2.521 2.156 2.820 . 0 0 "[ . 1 . 2 . 3]" 2
533 1 57 LEU HG 1 58 GLU HA . . 4.410 4.124 3.917 4.393 . 0 0 "[ . 1 . 2 . 3]" 2
534 1 57 LEU MD2 1 58 GLU HA . . 6.460 4.256 3.967 4.712 . 0 0 "[ . 1 . 2 . 3]" 2
535 1 54 PHE QD 1 60 CYS HB3 . . 4.120 3.758 3.704 3.843 . 0 0 "[ . 1 . 2 . 3]" 2
536 1 30 TYR QD 1 39 CYS HB2 . . 4.410 4.364 4.183 4.495 0.085 30 0 "[ . 1 . 2 . 3]" 2
537 1 30 TYR QD 1 41 ARG QD . . 4.550 3.663 3.242 3.839 . 0 0 "[ . 1 . 2 . 3]" 2
538 1 25 GLY HA2 1 26 TYR HD1 . . 5.220 4.963 4.411 5.352 0.132 11 0 "[ . 1 . 2 . 3]" 2
539 1 20 PRO HA 1 45 GLY QA . . 4.900 4.419 3.776 4.952 0.052 2 0 "[ . 1 . 2 . 3]" 2
540 1 54 PHE HB2 1 60 CYS HB2 . . 3.450 1.880 1.820 1.945 . 0 0 "[ . 1 . 2 . 3]" 2
541 1 20 PRO QB 1 45 GLY QA . . 4.230 3.169 2.393 3.838 . 0 0 "[ . 1 . 2 . 3]" 2
542 1 54 PHE HB2 1 60 CYS HA . . 3.330 3.587 3.468 3.724 0.394 7 0 "[ . 1 . 2 . 3]" 2
543 1 39 CYS HB3 1 60 CYS HB3 . . 3.600 2.883 2.634 3.054 . 0 0 "[ . 1 . 2 . 3]" 2
544 1 32 TYR QB 1 64 CYS HB2 . . 3.290 2.855 2.748 2.986 . 0 0 "[ . 1 . 2 . 3]" 2
545 1 16 LEU QB 1 52 ASN HB2 . . 3.430 2.756 2.398 2.999 . 0 0 "[ . 1 . 2 . 3]" 2
546 1 33 ASN QB 1 40 GLU HB2 . . 4.500 2.603 2.100 2.960 . 0 0 "[ . 1 . 2 . 3]" 2
547 1 37 LYS HA 1 37 LYS HG3 . . 3.190 2.376 2.096 3.360 0.170 8 0 "[ . 1 . 2 . 3]" 2
548 1 39 CYS HB2 1 61 LYS QG . . 4.020 2.656 2.310 3.013 . 0 0 "[ . 1 . 2 . 3]" 2
549 1 39 CYS HB2 1 57 LEU MD1 . . 5.070 2.069 1.847 2.277 . 0 0 "[ . 1 . 2 . 3]" 2
550 1 28 THR MG 1 41 ARG QD . . 5.950 3.269 2.802 3.545 . 0 0 "[ . 1 . 2 . 3]" 2
551 1 57 LEU HA 1 57 LEU MD1 . . 4.710 2.377 2.168 2.611 . 0 0 "[ . 1 . 2 . 3]" 2
552 1 15 PHE QD 1 34 ASN QB . . 3.810 3.806 3.484 4.154 0.344 18 0 "[ . 1 . 2 . 3]" 2
553 1 10 LYS QE 1 15 PHE HZ . . 3.420 3.138 1.992 3.738 0.318 13 0 "[ . 1 . 2 . 3]" 2
554 1 15 PHE HB2 1 15 PHE QD . . 3.280 2.330 2.325 2.340 . 0 0 "[ . 1 . 2 . 3]" 2
555 1 29 ARG QD 1 54 PHE HA . . 5.720 4.179 3.521 4.643 . 0 0 "[ . 1 . 2 . 3]" 2
556 1 52 ASN HB3 1 53 ASN HA . . 6.070 4.740 4.577 5.265 . 0 0 "[ . 1 . 2 . 3]" 2
557 1 50 ASN HA 1 50 ASN HB3 . . 2.570 2.541 2.340 2.619 0.049 7 0 "[ . 1 . 2 . 3]" 2
558 1 54 PHE HB3 1 60 CYS HB3 . . 3.610 4.083 3.902 4.270 0.660 17 13 "[- **.* * 1 ***+* 2 * * * 3]" 2
559 1 29 ARG HB3 1 29 ARG QD . . 3.560 2.358 1.998 2.516 . 0 0 "[ . 1 . 2 . 3]" 2
560 1 37 LYS QB 1 37 LYS HE3 . . 3.790 2.779 1.960 3.414 . 0 0 "[ . 1 . 2 . 3]" 2
561 1 10 LYS QB 1 10 LYS QE . . 3.690 3.087 1.985 3.733 0.043 9 0 "[ . 1 . 2 . 3]" 2
562 1 57 LEU HG 1 61 LYS HE2 . . 4.290 4.200 2.768 4.585 0.295 21 0 "[ . 1 . 2 . 3]" 2
563 1 57 LEU MD1 1 61 LYS HE3 . . 5.890 3.573 3.125 4.501 . 0 0 "[ . 1 . 2 . 3]" 2
564 1 57 LEU MD2 1 61 LYS HE3 . . 5.880 3.710 2.755 4.191 . 0 0 "[ . 1 . 2 . 3]" 2
565 1 62 ASN HB2 1 63 ILE MD . . 6.510 4.131 3.279 5.459 . 0 0 "[ . 1 . 2 . 3]" 2
566 1 62 ASN HB3 1 63 ILE MD . . 6.220 2.808 1.951 4.392 . 0 0 "[ . 1 . 2 . 3]" 2
567 1 30 TYR HB3 1 57 LEU MD1 . . 5.920 2.727 2.525 2.981 . 0 0 "[ . 1 . 2 . 3]" 2
568 1 57 LEU MD1 1 60 CYS HB2 . . 6.620 4.797 4.554 5.059 . 0 0 "[ . 1 . 2 . 3]" 2
569 1 54 PHE QE 1 64 CYS HB3 . . 4.740 4.873 4.727 5.055 0.315 22 0 "[ . 1 . 2 . 3]" 2
570 1 54 PHE HZ 1 64 CYS HB3 . . 4.830 4.974 4.834 5.181 0.351 22 0 "[ . 1 . 2 . 3]" 2
571 1 14 CYS HB3 1 15 PHE QD . . 4.720 3.931 3.631 4.144 . 0 0 "[ . 1 . 2 . 3]" 2
572 1 30 TYR QD 1 39 CYS HB3 . . 3.640 3.410 3.304 3.508 . 0 0 "[ . 1 . 2 . 3]" 2
573 1 30 TYR HA 1 41 ARG QB . . 5.030 4.640 4.523 4.690 . 0 0 "[ . 1 . 2 . 3]" 2
574 1 38 GLN HA 1 65 GLU QG . . 3.810 3.453 3.366 3.579 . 0 0 "[ . 1 . 2 . 3]" 2
575 1 14 CYS HA 1 14 CYS HB3 . . 2.920 2.598 2.556 2.632 . 0 0 "[ . 1 . 2 . 3]" 2
576 1 61 LYS QB 1 61 LYS HE3 . . 3.870 3.852 3.422 4.322 0.452 15 0 "[ . 1 . 2 . 3]" 2
577 1 54 PHE HB3 1 60 CYS HA . . 4.120 3.420 3.331 3.502 . 0 0 "[ . 1 . 2 . 3]" 2
578 1 61 LYS QB 1 65 GLU QG . . 4.280 2.848 2.524 3.232 . 0 0 "[ . 1 . 2 . 3]" 2
579 1 61 LYS QB 1 65 GLU HB2 . . 4.250 1.945 1.848 2.056 . 0 0 "[ . 1 . 2 . 3]" 2
580 1 58 GLU HG3 1 61 LYS QB . . 4.280 3.954 3.787 4.165 . 0 0 "[ . 1 . 2 . 3]" 2
581 1 39 CYS HB3 1 61 LYS QG . . 4.000 3.624 3.442 3.907 . 0 0 "[ . 1 . 2 . 3]" 2
582 1 29 ARG QG 1 55 GLU QG . . 3.420 3.864 3.747 4.166 0.746 30 3 "[ . 1 . 2* .- +]" 2
583 1 61 LYS QG 1 65 GLU QG . . 4.100 2.781 1.889 3.948 . 0 0 "[ . 1 . 2 . 3]" 2
584 1 39 CYS HB3 1 57 LEU MD1 . . 5.200 1.940 1.871 2.201 . 0 0 "[ . 1 . 2 . 3]" 2
585 1 59 GLU QG 1 63 ILE MD . . 6.440 3.140 1.831 4.807 . 0 0 "[ . 1 . 2 . 3]" 2
586 1 27 ILE MG 1 44 TYR QB . . 6.540 4.233 3.605 4.621 . 0 0 "[ . 1 . 2 . 3]" 2
587 1 29 ARG HB2 1 44 TYR QB . . 3.400 2.427 2.018 3.025 . 0 0 "[ . 1 . 2 . 3]" 2
588 1 27 ILE MD 1 44 TYR QB . . 6.080 2.498 1.854 3.434 . 0 0 "[ . 1 . 2 . 3]" 2
589 1 57 LEU MD1 1 58 GLU HG3 . . 6.630 6.872 6.711 7.061 0.431 21 0 "[ . 1 . 2 . 3]" 2
590 1 27 ILE MG 1 55 GLU QG . . 6.410 4.743 4.410 5.105 . 0 0 "[ . 1 . 2 . 3]" 2
591 1 31 PHE HE1 1 40 GLU HB3 . . 3.960 3.063 2.275 3.615 . 0 0 "[ . 1 . 2 . 3]" 2
592 1 11 PRO QB 1 13 PHE HE1 . . 3.780 3.800 3.672 4.062 0.282 23 0 "[ . 1 . 2 . 3]" 2
593 1 11 PRO QB 1 13 PHE QD . . 3.290 2.770 2.457 2.904 . 0 0 "[ . 1 . 2 . 3]" 2
594 1 13 PHE HZ 1 63 ILE QG . . 3.540 3.792 3.125 4.003 0.463 28 0 "[ . 1 . 2 . 3]" 2
595 1 24 ARG HB2 1 26 TYR QE . . 4.310 4.279 3.307 4.585 0.275 17 0 "[ . 1 . 2 . 3]" 2
596 1 29 ARG HB3 1 42 PHE HZ . . 4.770 4.074 3.687 4.291 . 0 0 "[ . 1 . 2 . 3]" 2
597 1 32 TYR QE 1 37 LYS QB . . 4.660 3.812 3.321 4.289 . 0 0 "[ . 1 . 2 . 3]" 2
598 1 14 CYS HB2 1 15 PHE HA . . 4.680 4.748 4.611 4.868 0.188 23 0 "[ . 1 . 2 . 3]" 2
599 1 13 PHE HA 1 16 LEU QB . . 2.890 2.028 1.944 2.221 . 0 0 "[ . 1 . 2 . 3]" 2
600 1 34 ASN HA 1 37 LYS QB . . 4.570 4.259 4.140 4.408 . 0 0 "[ . 1 . 2 . 3]" 2
601 1 36 THR HB 1 38 GLN QB . . 3.270 3.602 3.295 3.902 0.632 15 6 "[ . 1 + -2 * * **]" 2
602 1 34 ASN HA 1 37 LYS QD . . 4.820 4.368 4.251 4.433 . 0 0 "[ . 1 . 2 . 3]" 2
603 1 58 GLU HA 1 58 GLU HB2 . . 2.820 2.718 2.687 2.752 . 0 0 "[ . 1 . 2 . 3]" 2
604 1 16 LEU QB 1 52 ASN HB3 . . 3.490 3.654 3.095 3.860 0.370 11 0 "[ . 1 . 2 . 3]" 2
605 1 13 PHE QB 1 51 MET QB . . 4.260 1.970 1.742 2.593 . 0 0 "[ . 1 . 2 . 3]" 2
606 1 27 ILE HB 1 44 TYR QB . . 4.410 2.865 1.989 3.399 . 0 0 "[ . 1 . 2 . 3]" 2
607 1 29 ARG HB3 1 44 TYR QB . . 5.040 3.454 3.122 3.903 . 0 0 "[ . 1 . 2 . 3]" 2
608 1 17 GLU QB 1 18 GLU QG . . 4.250 3.987 3.540 4.771 0.521 15 1 "[ . 1 + 2 . 3]" 2
609 1 11 PRO QG 1 63 ILE MG . . 5.520 2.536 2.307 2.746 . 0 0 "[ . 1 . 2 . 3]" 2
610 1 13 PHE QD 1 51 MET QB . . 4.510 2.794 2.595 3.111 . 0 0 "[ . 1 . 2 . 3]" 2
611 1 10 LYS QD 1 15 PHE HE2 . . 4.730 3.798 3.491 3.994 . 0 0 "[ . 1 . 2 . 3]" 2
612 1 29 ARG QG 1 44 TYR HD2 . . 4.250 2.372 1.859 3.476 . 0 0 "[ . 1 . 2 . 3]" 2
613 1 27 ILE QG 1 44 TYR HD2 . . 4.470 4.305 3.638 4.842 0.372 5 0 "[ . 1 . 2 . 3]" 2
614 1 26 TYR HD1 1 27 ILE QG . . 5.210 4.891 4.521 5.293 0.083 29 0 "[ . 1 . 2 . 3]" 2
615 1 24 ARG HB3 1 26 TYR QE . . 4.520 4.185 2.860 4.589 0.069 11 0 "[ . 1 . 2 . 3]" 2
616 1 26 TYR QE 1 43 LYS QG . . 4.620 3.372 2.841 4.176 . 0 0 "[ . 1 . 2 . 3]" 2
617 1 63 ILE MG 1 64 CYS HA . . 6.460 3.173 2.970 3.605 . 0 0 "[ . 1 . 2 . 3]" 2
618 1 28 THR HA 1 43 LYS QD . . 3.550 3.930 3.439 4.204 0.654 14 9 "[ *.- * +. **2 *** 3]" 2
619 1 21 GLY HA2 1 22 ILE QG . . 4.270 3.391 3.040 5.012 0.742 5 1 "[ + 1 . 2 . 3]" 2
620 1 25 GLY HA3 1 27 ILE QG . . 3.790 3.873 3.121 4.251 0.461 8 0 "[ . 1 . 2 . 3]" 2
621 1 61 LYS HA 1 61 LYS QD . . 4.120 3.590 3.290 3.919 . 0 0 "[ . 1 . 2 . 3]" 2
622 1 22 ILE QG 1 49 GLY QA . . 4.350 4.857 4.642 5.039 0.689 24 17 "[****. - **** * * * * +*** 3]" 2
623 1 11 PRO QD 1 63 ILE MG . . 5.680 4.096 3.669 4.317 . 0 0 "[ . 1 . 2 . 3]" 2
624 1 50 ASN HB2 1 51 MET QB . . 5.920 3.925 3.315 4.487 . 0 0 "[ . 1 . 2 . 3]" 2
625 1 16 LEU QD 1 50 ASN HB2 . . 5.050 2.960 1.986 3.768 . 0 0 "[ . 1 . 2 . 3]" 2
626 1 16 LEU QD 1 52 ASN HB2 . . 5.680 3.964 3.347 4.558 . 0 0 "[ . 1 . 2 . 3]" 2
627 1 13 PHE HB3 1 16 LEU QD . . 5.390 4.135 3.509 5.187 . 0 0 "[ . 1 . 2 . 3]" 2
628 1 57 LEU HA 1 57 LEU HG . . 3.720 2.706 2.575 2.796 . 0 0 "[ . 1 . 2 . 3]" 2
629 1 16 LEU QD 1 50 ASN HB3 . . 5.450 3.615 2.898 4.135 . 0 0 "[ . 1 . 2 . 3]" 2
630 1 29 ARG QG 1 44 TYR QB . . 3.150 1.915 1.705 2.494 . 0 0 "[ . 1 . 2 . 3]" 2
631 1 18 GLU QG 1 20 PRO HG3 . . 3.370 3.543 3.011 3.952 0.582 23 1 "[ . 1 . 2 + . 3]" 2
632 1 16 LEU QD 1 17 GLU QG . . 7.350 3.458 2.020 5.240 . 0 0 "[ . 1 . 2 . 3]" 2
633 1 36 THR MG 1 40 GLU HB2 . . 5.270 5.055 4.566 5.311 0.041 4 0 "[ . 1 . 2 . 3]" 2
634 1 57 LEU HG 1 61 LYS QD . . 3.280 3.149 2.124 3.700 0.420 19 0 "[ . 1 . 2 . 3]" 2
635 1 27 ILE MG 1 44 TYR HD2 . . 6.370 4.400 3.133 5.183 . 0 0 "[ . 1 . 2 . 3]" 2
636 1 30 TYR HE2 1 57 LEU MD2 . . 6.190 3.742 3.500 4.031 . 0 0 "[ . 1 . 2 . 3]" 2
637 1 28 THR MG 1 30 TYR HA . . 6.810 5.547 5.382 5.668 . 0 0 "[ . 1 . 2 . 3]" 2
638 1 29 ARG HB2 1 30 TYR HA . . 4.600 4.694 4.618 4.802 0.202 16 0 "[ . 1 . 2 . 3]" 2
639 1 29 ARG HB2 1 53 ASN HA . . 4.130 4.300 4.169 4.436 0.306 25 0 "[ . 1 . 2 . 3]" 2
640 1 40 GLU HA 1 57 LEU MD1 . . 6.270 3.455 3.252 3.616 . 0 0 "[ . 1 . 2 . 3]" 2
641 1 27 ILE MD 1 46 GLY QA . . 5.610 3.964 2.849 4.532 . 0 0 "[ . 1 . 2 . 3]" 2
642 1 18 GLU HA 1 18 GLU QG . . 3.550 3.275 3.256 3.389 . 0 0 "[ . 1 . 2 . 3]" 2
643 1 9 LEU MD2 1 11 PRO QD . . 7.130 6.020 3.508 7.737 0.607 17 1 "[ . 1 . + 2 . 3]" 2
644 1 57 LEU MD1 1 58 GLU HA . . 7.050 5.448 5.321 5.662 . 0 0 "[ . 1 . 2 . 3]" 2
645 1 57 LEU HB2 1 58 GLU HA . . 5.960 5.642 5.606 5.664 . 0 0 "[ . 1 . 2 . 3]" 2
646 1 22 ILE MG 1 23 CYS HB2 . . 8.030 5.988 4.586 6.632 . 0 0 "[ . 1 . 2 . 3]" 2
647 1 27 ILE MG 1 29 ARG QD . . 6.060 3.531 2.722 4.278 . 0 0 "[ . 1 . 2 . 3]" 2
648 1 25 GLY HA2 1 27 ILE MD . . 6.260 4.894 3.813 5.757 . 0 0 "[ . 1 . 2 . 3]" 2
649 1 22 ILE MG 1 23 CYS HB3 . . 6.460 5.739 4.711 6.614 0.154 6 0 "[ . 1 . 2 . 3]" 2
650 1 30 TYR HB3 1 57 LEU HB2 . . 5.000 4.184 3.888 4.554 . 0 0 "[ . 1 . 2 . 3]" 2
651 1 28 THR MG 1 41 ARG HG3 . . 5.350 3.609 3.399 3.772 . 0 0 "[ . 1 . 2 . 3]" 2
652 1 57 LEU MD1 1 61 LYS QD . . 6.100 4.103 3.077 4.559 . 0 0 "[ . 1 . 2 . 3]" 2
653 1 18 GLU HB2 1 42 PHE HD2 . . 4.220 2.854 2.458 3.080 . 0 0 "[ . 1 . 2 . 3]" 2
654 1 18 GLU HB3 1 42 PHE HB2 . . 4.830 4.381 3.967 4.945 0.115 5 0 "[ . 1 . 2 . 3]" 2
655 1 13 PHE QD 1 54 PHE QE . . 4.980 4.225 4.093 4.364 . 0 0 "[ . 1 . 2 . 3]" 2
656 1 13 PHE HE1 1 54 PHE QE . . 4.280 3.048 2.859 3.204 . 0 0 "[ . 1 . 2 . 3]" 2
657 1 13 PHE HE1 1 54 PHE HZ . . 4.340 1.968 1.904 2.061 . 0 0 "[ . 1 . 2 . 3]" 2
658 1 13 PHE QD 1 54 PHE HZ . . 4.170 4.196 4.132 4.277 0.107 12 0 "[ . 1 . 2 . 3]" 2
659 1 20 PRO HA 1 44 TYR HD1 . . 3.890 2.041 1.823 2.245 . 0 0 "[ . 1 . 2 . 3]" 2
660 1 32 TYR HA 1 32 TYR QD . . 3.220 2.979 2.844 3.082 . 0 0 "[ . 1 . 2 . 3]" 2
661 1 26 TYR HA 1 26 TYR QE . . 4.540 4.361 4.218 4.505 . 0 0 "[ . 1 . 2 . 3]" 2
662 1 17 GLU HA 1 31 PHE HD2 . . 4.450 3.992 3.340 4.456 0.006 3 0 "[ . 1 . 2 . 3]" 2
663 1 54 PHE QD 1 60 CYS HB2 . . 3.440 2.279 2.200 2.389 . 0 0 "[ . 1 . 2 . 3]" 2
664 1 42 PHE HZ 1 53 ASN HB3 . . 4.020 3.812 3.577 4.108 0.088 25 0 "[ . 1 . 2 . 3]" 2
665 1 42 PHE HZ 1 44 TYR QB . . 4.100 3.646 2.981 4.173 0.073 9 0 "[ . 1 . 2 . 3]" 2
666 1 26 TYR QE 1 43 LYS QE . . 5.400 3.517 2.676 4.229 . 0 0 "[ . 1 . 2 . 3]" 2
667 1 30 TYR HB2 1 30 TYR QD . . 3.210 2.650 2.602 2.680 . 0 0 "[ . 1 . 2 . 3]" 2
668 1 32 TYR QE 1 65 GLU QG . . 3.820 1.923 1.766 2.176 . 0 0 "[ . 1 . 2 . 3]" 2
669 1 42 PHE HE1 1 53 ASN HB2 . . 3.870 3.986 3.921 4.098 0.228 22 0 "[ . 1 . 2 . 3]" 2
670 1 54 PHE HB3 1 54 PHE QD . . 3.070 2.425 2.403 2.464 . 0 0 "[ . 1 . 2 . 3]" 2
671 1 42 PHE HB2 1 42 PHE HD2 . . 2.950 2.373 2.357 2.396 . 0 0 "[ . 1 . 2 . 3]" 2
672 1 13 PHE HB3 1 13 PHE QD . . 2.980 2.313 2.301 2.322 . 0 0 "[ . 1 . 2 . 3]" 2
673 1 20 PRO QB 1 42 PHE HE2 . . 4.410 3.331 2.950 3.610 . 0 0 "[ . 1 . 2 . 3]" 2
674 1 20 PRO HG3 1 42 PHE HD2 . . 3.410 3.607 3.275 3.913 0.503 18 1 "[ . 1 . + 2 . 3]" 2
675 1 30 TYR HE2 1 41 ARG HG2 . . 3.640 3.940 3.785 4.078 0.438 29 0 "[ . 1 . 2 . 3]" 2
676 1 31 PHE HD1 1 40 GLU HB2 . . 4.320 3.713 3.316 4.538 0.218 30 0 "[ . 1 . 2 . 3]" 2
677 1 26 TYR HD1 1 45 GLY QA . . 4.150 2.911 1.947 3.623 . 0 0 "[ . 1 . 2 . 3]" 2
678 1 42 PHE HB3 1 42 PHE HD1 . . 2.930 2.700 2.614 2.798 . 0 0 "[ . 1 . 2 . 3]" 2
679 1 13 PHE QD 1 52 ASN HB2 . . 4.170 3.117 2.730 3.599 . 0 0 "[ . 1 . 2 . 3]" 2
680 1 30 TYR HE2 1 41 ARG HA . . 4.330 4.307 4.162 4.387 0.057 23 0 "[ . 1 . 2 . 3]" 2
681 1 29 ARG HA 1 30 TYR HA . . 4.490 4.454 4.389 4.487 . 0 0 "[ . 1 . 2 . 3]" 2
682 1 29 ARG HA 1 42 PHE HE1 . . 4.780 4.822 4.615 4.920 0.140 7 0 "[ . 1 . 2 . 3]" 2
683 1 30 TYR HE2 1 41 ARG QD . . 4.790 1.953 1.808 2.121 . 0 0 "[ . 1 . 2 . 3]" 2
684 1 29 ARG HB2 1 42 PHE HE1 . . 3.480 3.070 2.923 3.210 . 0 0 "[ . 1 . 2 . 3]" 2
685 1 29 ARG HA 1 29 ARG QD . . 3.180 2.107 1.852 3.045 . 0 0 "[ . 1 . 2 . 3]" 2
686 1 26 TYR HA 1 45 GLY QA . . 3.750 3.528 2.132 4.119 0.369 22 0 "[ . 1 . 2 . 3]" 2
687 1 50 ASN HA 1 50 ASN HB2 . . 2.730 2.433 2.365 2.656 . 0 0 "[ . 1 . 2 . 3]" 2
688 1 34 ASN HA 1 37 LYS HA . . 3.790 2.408 2.235 2.638 . 0 0 "[ . 1 . 2 . 3]" 2
689 1 40 GLU HA 1 57 LEU MD2 . . 6.600 5.420 5.167 5.504 . 0 0 "[ . 1 . 2 . 3]" 2
690 1 57 LEU MD1 1 61 LYS HE2 . . 6.450 4.182 3.005 4.695 . 0 0 "[ . 1 . 2 . 3]" 2
691 1 11 PRO QB 1 13 PHE HB3 . . 4.250 4.244 3.779 4.412 0.162 27 0 "[ . 1 . 2 . 3]" 2
692 1 57 LEU MD2 1 61 LYS QD . . 8.170 3.082 2.377 3.624 . 0 0 "[ . 1 . 2 . 3]" 2
693 1 10 LYS HA 1 10 LYS QG . . 3.920 1.960 1.900 2.132 . 0 0 "[ . 1 . 2 . 3]" 2
694 1 37 LYS HA 1 37 LYS HG2 . . 3.060 3.046 2.250 3.285 0.225 30 0 "[ . 1 . 2 . 3]" 2
695 1 58 GLU HA 1 61 LYS QD . . 3.880 3.689 3.064 4.070 0.190 27 0 "[ . 1 . 2 . 3]" 2
696 1 61 LYS HA 1 61 LYS QG . . 3.710 2.314 2.087 2.594 . 0 0 "[ . 1 . 2 . 3]" 2
697 1 58 GLU HA 1 61 LYS QG . . 3.650 2.858 1.891 3.913 0.263 17 0 "[ . 1 . 2 . 3]" 2
698 1 39 CYS HB2 1 57 LEU MD2 . . 6.510 3.553 3.190 3.810 . 0 0 "[ . 1 . 2 . 3]" 2
699 1 58 GLU HA 1 61 LYS QB . . 3.270 2.451 2.345 2.658 . 0 0 "[ . 1 . 2 . 3]" 2
700 1 51 MET HA 1 51 MET ME . . 5.000 3.791 2.505 4.223 . 0 0 "[ . 1 . 2 . 3]" 2
701 1 16 LEU HA 1 17 GLU QG . . 5.090 3.888 3.496 4.597 . 0 0 "[ . 1 . 2 . 3]" 2
702 1 20 PRO HA 1 20 PRO HG3 . . 4.170 3.909 3.908 3.910 . 0 0 "[ . 1 . 2 . 3]" 2
703 1 29 ARG QD 1 55 GLU QG . . 3.360 2.068 1.941 2.940 . 0 0 "[ . 1 . 2 . 3]" 2
704 1 35 GLN HA 1 35 GLN HB3 . . 2.900 2.963 2.884 3.014 0.114 24 0 "[ . 1 . 2 . 3]" 2
705 1 32 TYR HA 1 39 CYS HB3 . . 4.230 4.131 3.997 4.251 0.021 29 0 "[ . 1 . 2 . 3]" 2
706 1 28 THR HA 1 41 ARG HG2 . . 3.720 4.023 3.817 4.211 0.491 30 0 "[ . 1 . 2 . 3]" 2
707 1 31 PHE HE1 1 42 PHE HB2 . . 4.050 3.375 3.141 3.887 . 0 0 "[ . 1 . 2 . 3]" 2
708 1 36 THR HA 1 37 LYS QB . . 4.410 4.153 3.995 4.274 . 0 0 "[ . 1 . 2 . 3]" 2
709 1 61 LYS HA 1 65 GLU QG . . 3.220 2.761 2.468 3.235 0.015 3 0 "[ . 1 . 2 . 3]" 2
710 1 61 LYS HA 1 65 GLU QB . . 3.600 1.990 1.906 2.172 . 0 0 "[ . 1 . 2 . 3]" 2
711 1 13 PHE HB2 1 16 LEU QD . . 5.140 3.686 3.151 4.665 . 0 0 "[ . 1 . 2 . 3]" 2
712 1 57 LEU HG 1 61 LYS HE3 . . 4.200 3.561 2.927 4.510 0.310 16 0 "[ . 1 . 2 . 3]" 2
713 1 18 GLU HB3 1 31 PHE HB2 . . 4.920 3.954 3.797 4.148 . 0 0 "[ . 1 . 2 . 3]" 2
714 1 18 GLU HB2 1 31 PHE HB2 . . 5.150 3.786 3.677 3.899 . 0 0 "[ . 1 . 2 . 3]" 2
715 1 61 LYS QD 1 65 GLU QG . . 4.570 2.571 1.979 3.587 . 0 0 "[ . 1 . 2 . 3]" 2
716 1 39 CYS HA 1 40 GLU QG . . 4.590 3.948 3.228 5.010 0.420 15 0 "[ . 1 . 2 . 3]" 2
717 1 48 LEU HB2 1 48 LEU HG . . 3.120 2.708 2.180 2.997 . 0 0 "[ . 1 . 2 . 3]" 2
718 1 60 CYS HA 1 63 ILE HB . . 3.630 3.092 2.896 3.573 . 0 0 "[ . 1 . 2 . 3]" 2
719 1 57 LEU MD1 1 61 LYS QG . . 5.660 3.552 3.296 3.844 . 0 0 "[ . 1 . 2 . 3]" 2
720 1 37 LYS QB 1 37 LYS HE2 . . 4.100 2.456 2.023 3.571 . 0 0 "[ . 1 . 2 . 3]" 2
721 1 13 PHE HB2 1 51 MET QB . . 4.020 1.994 1.758 2.672 . 0 0 "[ . 1 . 2 . 3]" 2
722 1 13 PHE HB3 1 51 MET QB . . 4.030 3.165 2.656 3.557 . 0 0 "[ . 1 . 2 . 3]" 2
723 1 33 ASN QB 1 40 GLU HB3 . . 3.870 3.782 3.474 3.977 0.107 14 0 "[ . 1 . 2 . 3]" 2
724 1 28 THR MG 1 42 PHE HA . . 6.940 5.593 5.280 5.731 . 0 0 "[ . 1 . 2 . 3]" 2
725 1 57 LEU MD2 1 58 GLU HG3 . . 7.940 4.952 4.617 5.346 . 0 0 "[ . 1 . 2 . 3]" 2
726 1 57 LEU MD2 1 61 LYS HE2 . . 5.800 4.037 2.774 4.870 . 0 0 "[ . 1 . 2 . 3]" 2
727 1 57 LEU MD1 1 60 CYS HB3 . . 5.740 3.627 3.349 3.901 . 0 0 "[ . 1 . 2 . 3]" 2
728 1 28 THR HA 1 43 LYS HA . . 4.900 3.149 2.498 3.815 . 0 0 "[ . 1 . 2 . 3]" 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 30
_Distance_constraint_stats_list.Viol_count 654
_Distance_constraint_stats_list.Viol_total 4124.841
_Distance_constraint_stats_list.Viol_max 0.459
_Distance_constraint_stats_list.Viol_rms 0.1268
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1528
_Distance_constraint_stats_list.Viol_average_violations_only 0.2102
_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 11 PRO 15.462 0.325 23 0 "[ . 1 . 2 . 3]"
1 12 ASP 8.982 0.274 9 0 "[ . 1 . 2 . 3]"
1 13 PHE 15.917 0.348 23 0 "[ . 1 . 2 . 3]"
1 14 CYS 15.462 0.325 23 0 "[ . 1 . 2 . 3]"
1 15 PHE 8.982 0.274 9 0 "[ . 1 . 2 . 3]"
1 16 LEU 15.917 0.348 23 0 "[ . 1 . 2 . 3]"
1 29 ARG 11.502 0.339 9 0 "[ . 1 . 2 . 3]"
1 30 TYR 2.509 0.307 17 0 "[ . 1 . 2 . 3]"
1 31 PHE 17.235 0.347 23 0 "[ . 1 . 2 . 3]"
1 33 ASN 24.240 0.459 18 0 "[ . 1 . 2 . 3]"
1 38 GLN 24.240 0.459 18 0 "[ . 1 . 2 . 3]"
1 40 GLU 17.235 0.347 23 0 "[ . 1 . 2 . 3]"
1 42 PHE 11.502 0.339 9 0 "[ . 1 . 2 . 3]"
1 54 PHE 2.509 0.307 17 0 "[ . 1 . 2 . 3]"
1 56 THR 13.376 0.342 25 0 "[ . 1 . 2 . 3]"
1 57 LEU 6.850 0.309 19 0 "[ . 1 . 2 . 3]"
1 58 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 59 GLU 14.550 0.352 25 0 "[ . 1 . 2 . 3]"
1 60 CYS 20.249 0.342 25 0 "[ . 1 . 2 . 3]"
1 61 LYS 6.850 0.309 19 0 "[ . 1 . 2 . 3]"
1 62 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 63 ILE 14.550 0.352 25 0 "[ . 1 . 2 . 3]"
1 64 CYS 6.873 0.220 27 0 "[ . 1 . 2 . 3]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 29 ARG O 1 42 PHE H . . 1.800 1.795 1.721 1.970 0.170 1 0 "[ . 1 . 2 . 3]" 3
2 1 29 ARG O 1 42 PHE N . . 2.700 2.728 2.643 2.835 0.135 29 0 "[ . 1 . 2 . 3]" 3
3 1 31 PHE O 1 40 GLU H . . 1.800 1.691 1.597 1.777 . 0 0 "[ . 1 . 2 . 3]" 3
4 1 31 PHE O 1 40 GLU N . . 2.700 2.673 2.612 2.789 0.089 23 0 "[ . 1 . 2 . 3]" 3
5 1 33 ASN O 1 38 GLN H . . 1.800 2.109 2.037 2.183 0.383 16 0 "[ . 1 . 2 . 3]" 3
6 1 33 ASN O 1 38 GLN N . . 2.700 3.081 3.005 3.159 0.459 18 0 "[ . 1 . 2 . 3]" 3
7 1 33 ASN H 1 38 GLN O . . 1.800 1.886 1.704 2.042 0.242 21 0 "[ . 1 . 2 . 3]" 3
8 1 33 ASN N 1 38 GLN O . . 2.700 2.655 2.510 3.007 0.307 21 0 "[ . 1 . 2 . 3]" 3
9 1 31 PHE H 1 40 GLU O . . 1.800 2.083 2.010 2.145 0.345 19 0 "[ . 1 . 2 . 3]" 3
10 1 31 PHE N 1 40 GLU O . . 2.700 2.984 2.927 3.047 0.347 23 0 "[ . 1 . 2 . 3]" 3
11 1 29 ARG H 1 42 PHE O . . 1.800 2.037 1.730 2.139 0.339 9 0 "[ . 1 . 2 . 3]" 3
12 1 29 ARG N 1 42 PHE O . . 2.700 2.742 2.506 2.974 0.274 29 0 "[ . 1 . 2 . 3]" 3
13 1 11 PRO O 1 14 CYS H . . 1.800 2.050 2.004 2.116 0.316 23 0 "[ . 1 . 2 . 3]" 3
14 1 11 PRO O 1 14 CYS N . . 2.700 2.965 2.886 3.025 0.325 23 0 "[ . 1 . 2 . 3]" 3
15 1 12 ASP O 1 15 PHE H . . 1.800 2.022 1.938 2.074 0.274 9 0 "[ . 1 . 2 . 3]" 3
16 1 12 ASP O 1 15 PHE N . . 2.700 2.777 2.692 2.838 0.138 29 0 "[ . 1 . 2 . 3]" 3
17 1 13 PHE O 1 16 LEU H . . 1.800 2.077 2.023 2.148 0.348 23 0 "[ . 1 . 2 . 3]" 3
18 1 13 PHE O 1 16 LEU N . . 2.700 2.953 2.751 3.033 0.333 23 0 "[ . 1 . 2 . 3]" 3
19 1 56 THR O 1 60 CYS H . . 1.800 1.992 1.839 2.096 0.296 25 0 "[ . 1 . 2 . 3]" 3
20 1 56 THR O 1 60 CYS N . . 2.700 2.954 2.819 3.042 0.342 25 0 "[ . 1 . 2 . 3]" 3
21 1 57 LEU O 1 61 LYS H . . 1.800 1.942 1.764 2.109 0.309 19 0 "[ . 1 . 2 . 3]" 3
22 1 57 LEU O 1 61 LYS N . . 2.700 2.779 2.655 2.916 0.216 19 0 "[ . 1 . 2 . 3]" 3
23 1 58 GLU O 1 62 ASN H . . 1.800 1.648 1.534 1.724 . 0 0 "[ . 1 . 2 . 3]" 3
24 1 58 GLU O 1 62 ASN N . . 2.700 2.621 2.540 2.681 . 0 0 "[ . 1 . 2 . 3]" 3
25 1 59 GLU O 1 63 ILE H . . 1.800 1.998 1.873 2.072 0.272 25 0 "[ . 1 . 2 . 3]" 3
26 1 59 GLU O 1 63 ILE N . . 2.700 2.987 2.861 3.052 0.352 25 0 "[ . 1 . 2 . 3]" 3
27 1 60 CYS O 1 64 CYS H . . 1.800 1.914 1.806 2.020 0.220 27 0 "[ . 1 . 2 . 3]" 3
28 1 60 CYS O 1 64 CYS N . . 2.700 2.815 2.679 2.919 0.219 21 0 "[ . 1 . 2 . 3]" 3
29 1 30 TYR H 1 54 PHE O . . 1.800 1.759 1.553 2.041 0.241 17 0 "[ . 1 . 2 . 3]" 3
30 1 30 TYR N 1 54 PHE O . . 2.700 2.708 2.537 3.007 0.307 17 0 "[ . 1 . 2 . 3]" 3
stop_
save_
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