NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
600623 |
2n0z   |
25541 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0z
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 849
_Distance_constraint_stats_list.Viol_count 1197
_Distance_constraint_stats_list.Viol_total 4602.802
_Distance_constraint_stats_list.Viol_max 1.736
_Distance_constraint_stats_list.Viol_rms 0.0854
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0136
_Distance_constraint_stats_list.Viol_average_violations_only 0.1923
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 0.037 0.020 2 0 "[ . 1 . 2]"
1 2 THR 3.182 0.254 10 0 "[ . 1 . 2]"
1 3 LYS 0.881 0.081 5 0 "[ . 1 . 2]"
1 4 LYS 28.791 1.314 3 17 "[ *+*** ***-********2]"
1 5 TYR 23.609 1.314 3 17 "[ *+*** ***-********2]"
1 6 ASP 0.444 0.065 10 0 "[ . 1 . 2]"
1 7 LEU 1.421 0.204 1 0 "[ . 1 . 2]"
1 8 SER 2.096 0.190 5 0 "[ . 1 . 2]"
1 9 LYS 1.556 0.132 8 0 "[ . 1 . 2]"
1 10 TRP 0.825 0.035 7 0 "[ . 1 . 2]"
1 11 LYS 0.562 0.035 7 0 "[ . 1 . 2]"
1 12 TYR 0.760 0.167 14 0 "[ . 1 . 2]"
1 13 ALA 1.798 0.252 9 0 "[ . 1 . 2]"
1 14 GLU 0.078 0.053 5 0 "[ . 1 . 2]"
1 15 LEU 20.484 0.774 7 5 "[ * + 1* - *2]"
1 16 ARG 6.987 0.368 9 0 "[ . 1 . 2]"
1 17 ASP 4.341 0.368 9 0 "[ . 1 . 2]"
1 18 THR 2.591 0.335 19 0 "[ . 1 . 2]"
1 19 ILE 14.650 0.435 19 0 "[ . 1 . 2]"
1 20 ASN 9.258 0.428 9 0 "[ . 1 . 2]"
1 21 THR 4.798 0.235 9 0 "[ . 1 . 2]"
1 22 SER 34.298 1.736 17 17 "[*** ***-********+* 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASP 34.793 1.736 17 17 "[*** ***-********+* 2]"
1 25 ILE 22.014 0.516 10 1 "[ . + . 2]"
1 26 GLU 8.508 0.265 17 0 "[ . 1 . 2]"
1 27 LEU 3.281 0.142 9 0 "[ . 1 . 2]"
1 28 LEU 19.943 0.516 10 1 "[ . + . 2]"
1 29 ALA 1.688 0.192 17 0 "[ . 1 . 2]"
1 30 ALA 9.743 0.331 7 0 "[ . 1 . 2]"
1 31 CYS 11.595 0.503 15 1 "[ . 1 + 2]"
1 32 ARG 0.596 0.084 1 0 "[ . 1 . 2]"
1 33 GLU 24.151 1.050 1 16 "[+***.****-* *** ***]"
1 34 GLU 19.948 1.726 19 7 "[* . *- * . *+*]"
1 35 PHE 16.677 0.761 13 6 "[ .- ** *+ . * 2]"
1 36 HIS 25.060 0.943 10 18 "[***** ***+*****-** *]"
1 37 ARG 14.717 1.050 1 16 "[+***.****-* *** ***]"
1 38 ARG 43.220 1.726 19 12 "[* *-* ***** . *+*]"
1 39 LEU 23.873 0.943 10 18 "[***** ***+*****-** *]"
1 40 LYS 0.252 0.073 16 0 "[ . 1 . 2]"
1 41 VAL 0.826 0.155 3 0 "[ . 1 . 2]"
1 42 TYR 0.577 0.155 3 0 "[ . 1 . 2]"
1 43 HIS 0.015 0.015 10 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 LEU HA 1 10 TRP HE1 . . 4.120 1.903 1.809 2.049 . 0 0 "[ . 1 . 2]" 1
2 1 7 LEU MD2 1 10 TRP HE1 . . 3.830 2.101 2.039 2.153 . 0 0 "[ . 1 . 2]" 1
3 1 6 ASP HA 1 7 LEU H . . 2.940 2.157 2.153 2.160 . 0 0 "[ . 1 . 2]" 1
4 1 6 ASP HB3 1 7 LEU H . . 4.870 4.163 3.696 4.446 . 0 0 "[ . 1 . 2]" 1
5 1 7 LEU H 1 7 LEU HG . . 3.560 2.110 1.985 2.246 . 0 0 "[ . 1 . 2]" 1
6 1 24 ASP HA 1 25 ILE H . . 2.830 2.296 2.210 2.349 . 0 0 "[ . 1 . 2]" 1
7 1 24 ASP HB2 1 25 ILE H . . 4.530 4.152 4.062 4.274 . 0 0 "[ . 1 . 2]" 1
8 1 25 ILE H 1 25 ILE HB . . 3.270 2.553 2.491 2.673 . 0 0 "[ . 1 . 2]" 1
9 1 25 ILE H 1 25 ILE HG13 . . 3.510 2.770 2.025 3.608 0.098 1 0 "[ . 1 . 2]" 1
10 1 25 ILE H 1 25 ILE HG12 . . 3.510 2.870 1.887 3.593 0.083 14 0 "[ . 1 . 2]" 1
11 1 42 TYR H 1 43 HIS H . . 4.130 3.369 1.952 4.145 0.015 10 0 "[ . 1 . 2]" 1
12 1 42 TYR QD 1 43 HIS H . . 5.110 4.510 3.628 4.954 . 0 0 "[ . 1 . 2]" 1
13 1 43 HIS H 1 43 HIS HD2 . . 5.500 4.434 1.823 5.288 . 0 0 "[ . 1 . 2]" 1
14 1 42 TYR HA 1 43 HIS H . . 3.170 2.559 2.144 3.005 . 0 0 "[ . 1 . 2]" 1
15 1 42 TYR HB2 1 43 HIS H . . 4.760 4.205 2.049 4.652 . 0 0 "[ . 1 . 2]" 1
16 1 27 LEU H 1 28 LEU H . . 3.330 2.887 2.871 2.906 . 0 0 "[ . 1 . 2]" 1
17 1 24 ASP HB3 1 27 LEU H . . 4.170 2.141 2.000 2.218 . 0 0 "[ . 1 . 2]" 1
18 1 26 GLU HB2 1 27 LEU H . . 3.580 2.105 2.070 2.144 . 0 0 "[ . 1 . 2]" 1
19 1 27 LEU H 1 27 LEU HB2 . . 3.290 2.359 2.279 2.448 . 0 0 "[ . 1 . 2]" 1
20 1 27 LEU H 1 28 LEU HG . . 4.940 4.489 4.456 4.532 . 0 0 "[ . 1 . 2]" 1
21 1 27 LEU H 1 30 ALA MB . . 4.700 4.344 4.243 4.510 . 0 0 "[ . 1 . 2]" 1
22 1 27 LEU H 1 27 LEU HG . . 3.190 2.405 2.200 2.598 . 0 0 "[ . 1 . 2]" 1
23 1 27 LEU H 1 27 LEU MD1 . . 3.870 3.549 3.496 3.585 . 0 0 "[ . 1 . 2]" 1
24 1 27 LEU H 1 27 LEU MD2 . . 4.120 3.605 3.399 3.763 . 0 0 "[ . 1 . 2]" 1
25 1 22 SER HG 1 24 ASP H . . 4.950 6.195 4.935 6.686 1.736 17 17 "[*** ***-********+* 2]" 1
26 1 23 CYS HB2 1 24 ASP H . . 4.590 4.140 3.402 4.386 . 0 0 "[ . 1 . 2]" 1
27 1 24 ASP H 1 24 ASP HB2 . . 3.320 3.276 3.259 3.295 . 0 0 "[ . 1 . 2]" 1
28 1 2 THR HA 1 3 LYS H . . 2.810 2.422 2.138 2.848 0.038 16 0 "[ . 1 . 2]" 1
29 1 3 LYS H 1 3 LYS QB . . 3.190 2.732 2.202 3.042 . 0 0 "[ . 1 . 2]" 1
30 1 3 LYS H 1 3 LYS HG2 . . 5.050 4.335 2.230 5.085 0.035 8 0 "[ . 1 . 2]" 1
31 1 11 LYS HA 1 12 TYR H . . 3.520 2.217 2.198 2.245 . 0 0 "[ . 1 . 2]" 1
32 1 12 TYR H 1 12 TYR HB2 . . 3.830 2.474 2.327 2.543 . 0 0 "[ . 1 . 2]" 1
33 1 12 TYR H 1 12 TYR HB3 . . 3.900 2.602 2.528 2.770 . 0 0 "[ . 1 . 2]" 1
34 1 42 TYR H 1 42 TYR HB3 . . 3.880 3.417 2.828 3.885 0.005 5 0 "[ . 1 . 2]" 1
35 1 42 TYR H 1 42 TYR HB2 . . 3.880 3.204 2.206 3.898 0.018 6 0 "[ . 1 . 2]" 1
36 1 41 VAL MG2 1 42 TYR H . . 4.470 3.347 1.629 4.268 . 0 0 "[ . 1 . 2]" 1
37 1 10 TRP HB3 1 11 LYS H . . 3.790 2.422 2.379 2.543 . 0 0 "[ . 1 . 2]" 1
38 1 11 LYS H 1 14 GLU HB2 . . 3.650 2.242 2.160 2.380 . 0 0 "[ . 1 . 2]" 1
39 1 11 LYS H 1 11 LYS HG2 . . 4.310 3.580 2.114 4.329 0.019 15 0 "[ . 1 . 2]" 1
40 1 3 LYS H 1 4 LYS H . . 4.370 3.738 2.571 4.185 . 0 0 "[ . 1 . 2]" 1
41 1 3 LYS HA 1 4 LYS H . . 2.780 2.241 2.146 2.743 . 0 0 "[ . 1 . 2]" 1
42 1 3 LYS QB 1 4 LYS H . . 3.960 3.892 3.428 4.041 0.081 5 0 "[ . 1 . 2]" 1
43 1 4 LYS H 1 4 LYS QD . . 3.550 2.022 1.725 3.569 0.019 9 0 "[ . 1 . 2]" 1
44 1 4 LYS H 1 4 LYS HG2 . . 4.340 3.259 2.060 4.359 0.019 14 0 "[ . 1 . 2]" 1
45 1 4 LYS H 1 4 LYS HG3 . . 4.340 3.234 2.296 3.977 . 0 0 "[ . 1 . 2]" 1
46 1 18 THR HB 1 19 ILE H . . 3.510 2.609 2.422 2.752 . 0 0 "[ . 1 . 2]" 1
47 1 19 ILE H 1 19 ILE HB . . 3.040 2.448 2.432 2.475 . 0 0 "[ . 1 . 2]" 1
48 1 19 ILE H 1 19 ILE HG13 . . 3.280 2.225 2.124 2.266 . 0 0 "[ . 1 . 2]" 1
49 1 18 THR MG 1 19 ILE H . . 4.030 3.518 3.206 3.791 . 0 0 "[ . 1 . 2]" 1
50 1 19 ILE H 1 19 ILE HG12 . . 3.830 3.596 3.528 3.621 . 0 0 "[ . 1 . 2]" 1
51 1 19 ILE H 1 19 ILE MG . . 3.870 3.747 3.741 3.754 . 0 0 "[ . 1 . 2]" 1
52 1 19 ILE H 1 19 ILE MD . . 3.840 3.403 3.317 3.455 . 0 0 "[ . 1 . 2]" 1
53 1 10 TRP HE3 1 15 LEU H . . 3.990 3.199 2.953 3.329 . 0 0 "[ . 1 . 2]" 1
54 1 14 GLU H 1 15 LEU H . . 3.260 2.672 2.499 2.776 . 0 0 "[ . 1 . 2]" 1
55 1 14 GLU HB2 1 15 LEU H . . 3.840 2.584 2.495 2.690 . 0 0 "[ . 1 . 2]" 1
56 1 15 LEU H 1 15 LEU HB2 . . 3.480 2.521 2.471 2.573 . 0 0 "[ . 1 . 2]" 1
57 1 15 LEU H 1 15 LEU HG . . 3.390 2.021 1.918 2.140 . 0 0 "[ . 1 . 2]" 1
58 1 14 GLU HB3 1 15 LEU H . . 3.880 3.464 3.334 3.578 . 0 0 "[ . 1 . 2]" 1
59 1 15 LEU H 1 15 LEU HB3 . . 3.830 3.588 3.585 3.592 . 0 0 "[ . 1 . 2]" 1
60 1 15 LEU H 1 15 LEU MD1 . . 4.030 3.292 3.226 3.447 . 0 0 "[ . 1 . 2]" 1
61 1 10 TRP H 1 10 TRP HD1 . . 3.790 3.529 3.406 3.657 . 0 0 "[ . 1 . 2]" 1
62 1 10 TRP H 1 10 TRP HB2 . . 3.080 2.656 2.618 2.718 . 0 0 "[ . 1 . 2]" 1
63 1 9 LYS HB3 1 10 TRP H . . 4.480 3.835 3.273 4.224 . 0 0 "[ . 1 . 2]" 1
64 1 30 ALA H 1 31 CYS H . . 3.250 2.470 2.440 2.527 . 0 0 "[ . 1 . 2]" 1
65 1 27 LEU HA 1 30 ALA H . . 3.870 3.385 3.324 3.441 . 0 0 "[ . 1 . 2]" 1
66 1 29 ALA MB 1 30 ALA H . . 3.210 2.666 2.618 2.704 . 0 0 "[ . 1 . 2]" 1
67 1 30 ALA H 1 30 ALA MB . . 2.870 2.231 2.219 2.249 . 0 0 "[ . 1 . 2]" 1
68 1 22 SER HA 1 23 CYS H . . 2.900 2.559 2.511 2.594 . 0 0 "[ . 1 . 2]" 1
69 1 22 SER HB3 1 23 CYS H . . 4.050 2.951 2.917 3.023 . 0 0 "[ . 1 . 2]" 1
70 1 23 CYS H 1 23 CYS HB3 . . 4.000 3.084 2.913 3.372 . 0 0 "[ . 1 . 2]" 1
71 1 34 GLU H 1 35 PHE H . . 3.430 2.560 2.459 2.633 . 0 0 "[ . 1 . 2]" 1
72 1 31 CYS HA 1 34 GLU H . . 4.140 3.507 3.254 3.678 . 0 0 "[ . 1 . 2]" 1
73 1 34 GLU H 1 34 GLU HB2 . . 3.790 2.814 2.260 3.595 . 0 0 "[ . 1 . 2]" 1
74 1 34 GLU H 1 34 GLU HB3 . . 3.790 3.295 2.289 3.597 . 0 0 "[ . 1 . 2]" 1
75 1 33 GLU HB2 1 34 GLU H . . 3.540 2.545 2.470 2.743 . 0 0 "[ . 1 . 2]" 1
76 1 33 GLU HB3 1 34 GLU H . . 4.020 3.277 3.128 3.532 . 0 0 "[ . 1 . 2]" 1
77 1 26 GLU H 1 27 LEU HB2 . . 4.790 4.239 4.170 4.340 . 0 0 "[ . 1 . 2]" 1
78 1 25 ILE MG 1 26 GLU H . . 3.840 4.043 3.987 4.096 0.256 4 0 "[ . 1 . 2]" 1
79 1 26 GLU H 1 26 GLU HG2 . . 3.850 2.986 2.174 3.664 . 0 0 "[ . 1 . 2]" 1
80 1 26 GLU H 1 26 GLU HB2 . . 3.170 2.644 2.555 2.697 . 0 0 "[ . 1 . 2]" 1
81 1 25 ILE HB 1 26 GLU H . . 3.700 3.368 3.281 3.438 . 0 0 "[ . 1 . 2]" 1
82 1 28 LEU H 1 28 LEU HB2 . . 3.270 2.541 2.526 2.555 . 0 0 "[ . 1 . 2]" 1
83 1 28 LEU H 1 28 LEU HG . . 3.350 2.030 2.003 2.058 . 0 0 "[ . 1 . 2]" 1
84 1 28 LEU H 1 28 LEU HB3 . . 3.590 3.594 3.591 3.597 0.007 8 0 "[ . 1 . 2]" 1
85 1 27 LEU HB3 1 28 LEU H . . 3.820 3.243 3.128 3.387 . 0 0 "[ . 1 . 2]" 1
86 1 28 LEU H 1 28 LEU MD2 . . 3.760 3.138 3.096 3.180 . 0 0 "[ . 1 . 2]" 1
87 1 5 TYR HA 1 6 ASP H . . 3.210 2.312 2.199 2.480 . 0 0 "[ . 1 . 2]" 1
88 1 6 ASP H 1 6 ASP HB2 . . 4.150 3.059 2.445 3.665 . 0 0 "[ . 1 . 2]" 1
89 1 5 TYR HB3 1 6 ASP H . . 3.860 2.759 2.334 3.116 . 0 0 "[ . 1 . 2]" 1
90 1 6 ASP H 1 6 ASP HB3 . . 4.150 3.049 2.445 3.753 . 0 0 "[ . 1 . 2]" 1
91 1 37 ARG H 1 38 ARG H . . 3.450 2.624 2.521 2.755 . 0 0 "[ . 1 . 2]" 1
92 1 34 GLU HA 1 37 ARG H . . 3.680 3.237 3.099 3.368 . 0 0 "[ . 1 . 2]" 1
93 1 33 GLU HA 1 37 ARG H . . 4.340 5.023 4.630 5.390 1.050 1 16 "[+***.****-* *** ***]" 1
94 1 37 ARG H 1 37 ARG HG2 . . 4.070 3.316 2.900 3.868 . 0 0 "[ . 1 . 2]" 1
95 1 28 LEU H 1 29 ALA H . . 3.530 2.824 2.802 2.854 . 0 0 "[ . 1 . 2]" 1
96 1 26 GLU HA 1 29 ALA H . . 3.830 3.759 3.715 3.796 . 0 0 "[ . 1 . 2]" 1
97 1 25 ILE HA 1 29 ALA H . . 4.200 3.967 3.846 4.073 . 0 0 "[ . 1 . 2]" 1
98 1 28 LEU HB2 1 29 ALA H . . 3.560 2.422 2.382 2.442 . 0 0 "[ . 1 . 2]" 1
99 1 28 LEU HB3 1 29 ALA H . . 3.600 3.506 3.482 3.534 . 0 0 "[ . 1 . 2]" 1
100 1 31 CYS H 1 32 ARG H . . 3.580 2.657 2.577 2.748 . 0 0 "[ . 1 . 2]" 1
101 1 31 CYS HB2 1 32 ARG H . . 4.010 3.692 3.547 3.884 . 0 0 "[ . 1 . 2]" 1
102 1 31 CYS HB3 1 32 ARG H . . 4.010 2.358 2.301 2.552 . 0 0 "[ . 1 . 2]" 1
103 1 32 ARG H 1 32 ARG HG3 . . 4.220 2.427 2.099 3.903 . 0 0 "[ . 1 . 2]" 1
104 1 30 ALA HA 1 32 ARG H . . 4.810 4.798 4.646 4.829 0.019 9 0 "[ . 1 . 2]" 1
105 1 29 ALA HA 1 32 ARG H . . 4.140 3.777 3.698 3.879 . 0 0 "[ . 1 . 2]" 1
106 1 34 GLU HB3 1 35 PHE H . . 4.160 3.705 3.252 4.064 . 0 0 "[ . 1 . 2]" 1
107 1 32 ARG H 1 33 GLU H . . 3.430 2.774 2.656 2.804 . 0 0 "[ . 1 . 2]" 1
108 1 33 GLU H 1 33 GLU HG3 . . 3.950 3.062 2.428 3.668 . 0 0 "[ . 1 . 2]" 1
109 1 33 GLU H 1 33 GLU HB2 . . 2.970 2.313 2.250 2.341 . 0 0 "[ . 1 . 2]" 1
110 1 31 CYS H 1 31 CYS HB2 . . 3.780 2.502 2.360 2.674 . 0 0 "[ . 1 . 2]" 1
111 1 31 CYS H 1 31 CYS HB3 . . 3.780 2.584 2.421 2.738 . 0 0 "[ . 1 . 2]" 1
112 1 30 ALA MB 1 31 CYS H . . 3.390 2.613 2.457 2.727 . 0 0 "[ . 1 . 2]" 1
113 1 34 GLU HB2 1 35 PHE H . . 4.160 2.926 2.426 4.192 0.032 19 0 "[ . 1 . 2]" 1
114 1 5 TYR H 1 5 TYR QD . . 3.680 2.888 2.502 3.207 . 0 0 "[ . 1 . 2]" 1
115 1 5 TYR H 1 5 TYR HB2 . . 3.120 2.912 2.713 3.093 . 0 0 "[ . 1 . 2]" 1
116 1 4 LYS HB2 1 5 TYR H . . 3.930 2.422 1.779 3.370 . 0 0 "[ . 1 . 2]" 1
117 1 4 LYS HB3 1 5 TYR H . . 3.930 2.450 1.747 3.383 . 0 0 "[ . 1 . 2]" 1
118 1 41 VAL H 1 42 TYR H . . 4.500 4.032 1.512 4.532 0.032 18 0 "[ . 1 . 2]" 1
119 1 41 VAL H 1 41 VAL HB . . 3.560 2.936 2.312 3.635 0.075 16 0 "[ . 1 . 2]" 1
120 1 41 VAL H 1 41 VAL MG2 . . 4.010 2.917 1.769 3.965 . 0 0 "[ . 1 . 2]" 1
121 1 39 LEU HB3 1 40 LYS H . . 4.140 3.603 2.893 4.108 . 0 0 "[ . 1 . 2]" 1
122 1 39 LEU H 1 40 LYS H . . 3.310 2.657 2.431 2.928 . 0 0 "[ . 1 . 2]" 1
123 1 40 LYS H 1 40 LYS QB . . 3.180 2.340 2.191 3.224 0.044 6 0 "[ . 1 . 2]" 1
124 1 36 HIS HA 1 39 LEU H . . 4.130 3.501 3.296 3.744 . 0 0 "[ . 1 . 2]" 1
125 1 38 ARG HB2 1 39 LEU H . . 3.960 2.659 2.376 2.779 . 0 0 "[ . 1 . 2]" 1
126 1 38 ARG HB3 1 39 LEU H . . 3.960 3.879 3.633 3.975 0.015 14 0 "[ . 1 . 2]" 1
127 1 39 LEU H 1 39 LEU HB2 . . 3.100 2.422 2.157 2.787 . 0 0 "[ . 1 . 2]" 1
128 1 39 LEU H 1 39 LEU HB3 . . 3.590 3.545 3.474 3.587 . 0 0 "[ . 1 . 2]" 1
129 1 39 LEU H 1 39 LEU MD1 . . 4.230 2.530 1.697 3.569 . 0 0 "[ . 1 . 2]" 1
130 1 18 THR H 1 18 THR HG1 . . 3.160 2.238 1.773 2.688 . 0 0 "[ . 1 . 2]" 1
131 1 18 THR H 1 18 THR HB . . 3.190 2.606 2.508 2.744 . 0 0 "[ . 1 . 2]" 1
132 1 15 LEU HA 1 18 THR H . . 4.010 3.786 3.684 3.986 . 0 0 "[ . 1 . 2]" 1
133 1 17 ASP HB2 1 18 THR H . . 4.030 3.294 2.510 3.857 . 0 0 "[ . 1 . 2]" 1
134 1 18 THR H 1 18 THR MG . . 3.780 3.738 3.713 3.748 . 0 0 "[ . 1 . 2]" 1
135 1 13 ALA HA 1 17 ASP H . . 4.040 3.788 3.663 3.997 . 0 0 "[ . 1 . 2]" 1
136 1 17 ASP H 1 17 ASP HB2 . . 3.520 2.478 2.292 2.671 . 0 0 "[ . 1 . 2]" 1
137 1 17 ASP H 1 17 ASP HB3 . . 3.520 2.916 2.433 3.556 0.036 8 0 "[ . 1 . 2]" 1
138 1 16 ARG HB2 1 17 ASP H . . 3.640 3.843 3.652 4.008 0.368 9 0 "[ . 1 . 2]" 1
139 1 16 ARG HB3 1 17 ASP H . . 3.640 2.697 2.350 2.844 . 0 0 "[ . 1 . 2]" 1
140 1 9 LYS H 1 10 TRP HD1 . . 4.260 2.774 2.635 2.970 . 0 0 "[ . 1 . 2]" 1
141 1 9 LYS H 1 9 LYS HB2 . . 4.170 3.478 2.664 3.996 . 0 0 "[ . 1 . 2]" 1
142 1 9 LYS H 1 9 LYS QD . . 4.630 3.934 3.048 4.442 . 0 0 "[ . 1 . 2]" 1
143 1 15 LEU H 1 16 ARG H . . 3.500 2.754 2.685 2.829 . 0 0 "[ . 1 . 2]" 1
144 1 16 ARG H 1 35 PHE QD . . 5.500 4.332 3.772 4.632 . 0 0 "[ . 1 . 2]" 1
145 1 16 ARG H 1 35 PHE QE . . 5.500 4.266 3.540 4.963 . 0 0 "[ . 1 . 2]" 1
146 1 16 ARG H 1 16 ARG HB3 . . 3.460 2.630 2.414 2.692 . 0 0 "[ . 1 . 2]" 1
147 1 15 LEU HB3 1 16 ARG H . . 4.040 3.524 3.362 3.623 . 0 0 "[ . 1 . 2]" 1
148 1 12 TYR QD 1 13 ALA H . . 3.940 3.595 3.280 3.923 . 0 0 "[ . 1 . 2]" 1
149 1 13 ALA H 1 14 GLU H . . 3.490 2.515 2.437 2.606 . 0 0 "[ . 1 . 2]" 1
150 1 12 TYR HB2 1 13 ALA H . . 3.980 3.970 3.823 4.051 0.071 12 0 "[ . 1 . 2]" 1
151 1 12 TYR HB3 1 13 ALA H . . 3.390 2.789 2.585 2.870 . 0 0 "[ . 1 . 2]" 1
152 1 11 LYS HB3 1 13 ALA H . . 3.940 2.740 2.497 3.017 . 0 0 "[ . 1 . 2]" 1
153 1 11 LYS HB2 1 13 ALA H . . 3.940 3.391 3.015 3.819 . 0 0 "[ . 1 . 2]" 1
154 1 21 THR H 1 22 SER H . . 2.830 2.145 2.010 2.211 . 0 0 "[ . 1 . 2]" 1
155 1 21 THR HB 1 22 SER H . . 3.310 3.308 3.202 3.493 0.183 1 0 "[ . 1 . 2]" 1
156 1 22 SER H 1 22 SER HB3 . . 3.530 2.785 2.750 2.810 . 0 0 "[ . 1 . 2]" 1
157 1 18 THR HA 1 22 SER H . . 3.900 2.967 2.790 3.144 . 0 0 "[ . 1 . 2]" 1
158 1 22 SER H 1 22 SER HB2 . . 3.100 2.430 2.400 2.465 . 0 0 "[ . 1 . 2]" 1
159 1 18 THR MG 1 22 SER H . . 3.880 3.436 3.331 3.561 . 0 0 "[ . 1 . 2]" 1
160 1 7 LEU H 1 8 SER H . . 3.160 2.918 2.683 3.086 . 0 0 "[ . 1 . 2]" 1
161 1 8 SER H 1 9 LYS H . . 3.470 2.961 2.904 3.022 . 0 0 "[ . 1 . 2]" 1
162 1 6 ASP HA 1 8 SER H . . 3.730 3.691 3.531 3.747 0.017 5 0 "[ . 1 . 2]" 1
163 1 8 SER H 1 8 SER HB3 . . 3.430 3.026 2.250 3.615 0.185 6 0 "[ . 1 . 2]" 1
164 1 8 SER H 1 8 SER HB2 . . 3.430 2.753 2.316 3.620 0.190 5 0 "[ . 1 . 2]" 1
165 1 35 PHE H 1 36 HIS H . . 3.550 2.793 2.617 2.964 . 0 0 "[ . 1 . 2]" 1
166 1 35 PHE HB3 1 36 HIS H . . 3.360 2.657 2.294 2.799 . 0 0 "[ . 1 . 2]" 1
167 1 38 ARG H 1 39 LEU H . . 3.540 2.653 2.546 2.780 . 0 0 "[ . 1 . 2]" 1
168 1 38 ARG H 1 38 ARG HG3 . . 4.240 3.314 3.048 3.407 . 0 0 "[ . 1 . 2]" 1
169 1 11 LYS HB2 1 14 GLU H . . 3.880 2.302 1.915 2.549 . 0 0 "[ . 1 . 2]" 1
170 1 19 ILE H 1 20 ASN H . . 3.420 2.483 2.380 2.579 . 0 0 "[ . 1 . 2]" 1
171 1 20 ASN H 1 21 THR H . . 3.270 2.700 2.410 2.858 . 0 0 "[ . 1 . 2]" 1
172 1 20 ASN H 1 20 ASN HB2 . . 2.940 2.369 2.345 2.427 . 0 0 "[ . 1 . 2]" 1
173 1 19 ILE HB 1 20 ASN H . . 3.570 2.844 2.715 3.033 . 0 0 "[ . 1 . 2]" 1
174 1 2 THR H 1 3 LYS H . . 4.190 4.131 3.710 4.235 0.045 6 0 "[ . 1 . 2]" 1
175 1 2 THR H 1 2 THR HB . . 3.610 3.618 2.973 3.864 0.254 10 0 "[ . 1 . 2]" 1
176 1 1 GLY QA 1 2 THR H . . 2.920 2.400 2.120 2.905 . 0 0 "[ . 1 . 2]" 1
177 1 20 ASN HB2 1 20 ASN HD21 . . 3.400 2.601 2.347 2.799 . 0 0 "[ . 1 . 2]" 1
178 1 20 ASN HB2 1 20 ASN HD22 . . 3.780 3.648 3.547 3.731 . 0 0 "[ . 1 . 2]" 1
179 1 21 THR H 1 21 THR HB . . 3.780 3.869 3.802 3.915 0.135 2 0 "[ . 1 . 2]" 1
180 1 18 THR HA 1 21 THR H . . 4.160 3.925 3.668 4.150 . 0 0 "[ . 1 . 2]" 1
181 1 19 ILE HA 1 21 THR H . . 4.520 3.627 3.576 3.733 . 0 0 "[ . 1 . 2]" 1
182 1 20 ASN HB2 1 21 THR H . . 3.870 3.973 3.756 4.105 0.235 9 0 "[ . 1 . 2]" 1
183 1 20 ASN HB3 1 21 THR H . . 4.450 4.374 4.287 4.437 . 0 0 "[ . 1 . 2]" 1
184 1 20 ASN HB2 1 22 SER H . . 5.500 5.813 5.654 5.928 0.428 9 0 "[ . 1 . 2]" 1
185 1 22 SER H 1 22 SER HG . . 4.430 4.226 4.132 4.367 . 0 0 "[ . 1 . 2]" 1
186 1 21 THR H 1 28 LEU MD2 . . 5.500 4.729 4.625 4.909 . 0 0 "[ . 1 . 2]" 1
187 1 19 ILE MG 1 21 THR H . . 5.240 4.498 4.404 4.692 . 0 0 "[ . 1 . 2]" 1
188 1 19 ILE H 1 21 THR H . . 4.970 4.095 3.884 4.255 . 0 0 "[ . 1 . 2]" 1
189 1 19 ILE MD 1 20 ASN H . . 4.880 4.606 4.473 4.746 . 0 0 "[ . 1 . 2]" 1
190 1 20 ASN H 1 21 THR MG . . 4.480 3.705 3.556 3.930 . 0 0 "[ . 1 . 2]" 1
191 1 19 ILE HG13 1 20 ASN H . . 4.420 4.314 4.250 4.375 . 0 0 "[ . 1 . 2]" 1
192 1 17 ASP HB2 1 20 ASN H . . 5.500 5.395 5.182 5.507 0.007 16 0 "[ . 1 . 2]" 1
193 1 17 ASP HB3 1 20 ASN H . . 5.500 5.127 4.836 5.286 . 0 0 "[ . 1 . 2]" 1
194 1 18 THR HA 1 20 ASN H . . 4.870 4.283 4.087 4.448 . 0 0 "[ . 1 . 2]" 1
195 1 20 ASN H 1 20 ASN HD22 . . 4.740 3.826 3.550 4.016 . 0 0 "[ . 1 . 2]" 1
196 1 16 ARG HG3 1 20 ASN HD22 . . 4.860 2.797 2.453 3.489 . 0 0 "[ . 1 . 2]" 1
197 1 16 ARG HG2 1 20 ASN HD22 . . 4.940 4.260 3.838 4.708 . 0 0 "[ . 1 . 2]" 1
198 1 16 ARG HG3 1 20 ASN HD21 . . 4.770 2.845 2.008 3.533 . 0 0 "[ . 1 . 2]" 1
199 1 17 ASP HA 1 20 ASN HD21 . . 4.470 3.954 3.596 4.154 . 0 0 "[ . 1 . 2]" 1
200 1 19 ILE H 1 20 ASN HB2 . . 4.760 4.617 4.470 4.714 . 0 0 "[ . 1 . 2]" 1
201 1 15 LEU HA 1 19 ILE H . . 4.340 4.344 4.180 4.523 0.183 12 0 "[ . 1 . 2]" 1
202 1 18 THR HG1 1 19 ILE H . . 4.300 4.163 3.981 4.300 0.000 9 0 "[ . 1 . 2]" 1
203 1 15 LEU MD2 1 18 THR H . . 5.490 5.341 5.213 5.494 0.004 15 0 "[ . 1 . 2]" 1
204 1 18 THR H 1 19 ILE HG13 . . 4.780 4.494 4.379 4.587 . 0 0 "[ . 1 . 2]" 1
205 1 18 THR H 1 19 ILE HB . . 5.500 4.995 4.964 5.023 . 0 0 "[ . 1 . 2]" 1
206 1 10 TRP HZ3 1 18 THR H . . 4.580 4.267 4.116 4.316 . 0 0 "[ . 1 . 2]" 1
207 1 18 THR H 1 19 ILE H . . 3.390 2.797 2.751 2.869 . 0 0 "[ . 1 . 2]" 1
208 1 16 ARG H 1 17 ASP H . . 3.490 2.562 2.520 2.649 . 0 0 "[ . 1 . 2]" 1
209 1 13 ALA HA 1 16 ARG H . . 4.150 3.662 3.538 3.840 . 0 0 "[ . 1 . 2]" 1
210 1 14 GLU H 1 16 ARG H . . 4.530 4.255 4.079 4.482 . 0 0 "[ . 1 . 2]" 1
211 1 10 TRP HB3 1 15 LEU H . . 4.340 3.928 3.799 4.081 . 0 0 "[ . 1 . 2]" 1
212 1 15 LEU H 1 17 ASP H . . 4.640 3.973 3.798 4.310 . 0 0 "[ . 1 . 2]" 1
213 1 11 LYS H 1 15 LEU H . . 5.260 3.757 3.601 3.918 . 0 0 "[ . 1 . 2]" 1
214 1 10 TRP HB3 1 14 GLU H . . 5.500 5.318 5.183 5.499 . 0 0 "[ . 1 . 2]" 1
215 1 11 LYS HA 1 14 GLU H . . 5.000 4.394 4.289 4.479 . 0 0 "[ . 1 . 2]" 1
216 1 11 LYS HA 1 13 ALA H . . 4.570 3.971 3.877 4.153 . 0 0 "[ . 1 . 2]" 1
217 1 13 ALA H 1 15 LEU H . . 4.770 4.063 3.968 4.230 . 0 0 "[ . 1 . 2]" 1
218 1 12 TYR H 1 13 ALA H . . 3.930 2.757 2.696 2.808 . 0 0 "[ . 1 . 2]" 1
219 1 11 LYS H 1 13 ALA H . . 5.500 5.013 4.861 5.312 . 0 0 "[ . 1 . 2]" 1
220 1 11 LYS HB2 1 12 TYR H . . 4.540 3.985 3.809 4.142 . 0 0 "[ . 1 . 2]" 1
221 1 11 LYS HB3 1 12 TYR H . . 4.540 2.985 2.856 3.102 . 0 0 "[ . 1 . 2]" 1
222 1 12 TYR H 1 12 TYR QD . . 4.660 4.167 4.112 4.183 . 0 0 "[ . 1 . 2]" 1
223 1 11 LYS H 1 15 LEU HB2 . . 5.500 5.514 5.501 5.527 0.027 2 0 "[ . 1 . 2]" 1
224 1 11 LYS H 1 14 GLU H . . 4.740 3.758 3.616 3.916 . 0 0 "[ . 1 . 2]" 1
225 1 10 TRP HD1 1 11 LYS H . . 5.340 5.345 5.288 5.375 0.035 7 0 "[ . 1 . 2]" 1
226 1 11 LYS H 1 12 TYR H . . 5.160 4.510 4.487 4.543 . 0 0 "[ . 1 . 2]" 1
227 1 10 TRP H 1 11 LYS H . . 4.520 4.422 4.403 4.436 . 0 0 "[ . 1 . 2]" 1
228 1 9 LYS HB2 1 10 TRP H . . 4.480 3.663 3.258 4.371 . 0 0 "[ . 1 . 2]" 1
229 1 10 TRP H 1 15 LEU MD2 . . 5.360 4.814 4.802 4.828 . 0 0 "[ . 1 . 2]" 1
230 1 10 TRP HB2 1 10 TRP HE1 . . 5.080 4.841 4.830 4.849 . 0 0 "[ . 1 . 2]" 1
231 1 7 LEU MD2 1 8 SER H . . 4.660 4.209 4.125 4.302 . 0 0 "[ . 1 . 2]" 1
232 1 7 LEU HB3 1 8 SER H . . 4.700 4.561 4.544 4.576 . 0 0 "[ . 1 . 2]" 1
233 1 7 LEU HB2 1 8 SER H . . 4.700 4.170 4.077 4.204 . 0 0 "[ . 1 . 2]" 1
234 1 7 LEU H 1 7 LEU MD2 . . 4.210 2.958 2.751 3.166 . 0 0 "[ . 1 . 2]" 1
235 1 7 LEU H 1 7 LEU MD1 . . 4.390 3.704 3.645 3.762 . 0 0 "[ . 1 . 2]" 1
236 1 6 ASP HB2 1 7 LEU H . . 4.870 4.150 3.700 4.510 . 0 0 "[ . 1 . 2]" 1
237 1 7 LEU H 1 8 SER HA . . 5.140 4.507 4.349 4.667 . 0 0 "[ . 1 . 2]" 1
238 1 6 ASP H 1 7 LEU H . . 4.840 4.261 3.999 4.303 . 0 0 "[ . 1 . 2]" 1
239 1 6 ASP H 1 7 LEU MD2 . . 4.960 3.582 3.141 3.749 . 0 0 "[ . 1 . 2]" 1
240 1 5 TYR QD 1 6 ASP H . . 4.640 4.175 3.946 4.409 . 0 0 "[ . 1 . 2]" 1
241 1 4 LYS HG3 1 5 TYR H . . 4.700 3.987 3.463 4.585 . 0 0 "[ . 1 . 2]" 1
242 1 4 LYS HG2 1 5 TYR H . . 4.700 3.952 3.356 4.496 . 0 0 "[ . 1 . 2]" 1
243 1 5 TYR H 1 5 TYR QE . . 5.120 4.621 4.443 4.818 . 0 0 "[ . 1 . 2]" 1
244 1 5 TYR H 1 6 ASP H . . 4.420 4.404 4.252 4.485 0.065 10 0 "[ . 1 . 2]" 1
245 1 1 GLY H1 1 2 THR H . . 4.490 3.555 1.517 4.510 0.020 2 0 "[ . 1 . 2]" 1
246 1 23 CYS H 1 27 LEU MD1 . . 4.930 4.120 3.913 4.305 . 0 0 "[ . 1 . 2]" 1
247 1 18 THR MG 1 23 CYS H . . 5.290 4.924 4.800 5.122 . 0 0 "[ . 1 . 2]" 1
248 1 23 CYS H 1 24 ASP HB2 . . 4.560 3.720 3.709 3.734 . 0 0 "[ . 1 . 2]" 1
249 1 22 SER HB2 1 23 CYS H . . 4.410 3.778 3.730 3.841 . 0 0 "[ . 1 . 2]" 1
250 1 22 SER HG 1 23 CYS H . . 4.340 2.559 1.379 3.356 . 0 0 "[ . 1 . 2]" 1
251 1 23 CYS H 1 24 ASP HA . . 5.480 5.076 5.063 5.084 . 0 0 "[ . 1 . 2]" 1
252 1 24 ASP H 1 28 LEU MD2 . . 4.230 3.308 3.148 3.420 . 0 0 "[ . 1 . 2]" 1
253 1 24 ASP H 1 27 LEU HB3 . . 5.370 5.474 5.286 5.512 0.142 9 0 "[ . 1 . 2]" 1
254 1 24 ASP H 1 28 LEU HG . . 4.670 2.150 1.815 2.319 . 0 0 "[ . 1 . 2]" 1
255 1 24 ASP H 1 27 LEU HB2 . . 4.580 4.200 3.928 4.377 . 0 0 "[ . 1 . 2]" 1
256 1 22 SER HB3 1 24 ASP H . . 5.420 5.153 5.149 5.158 . 0 0 "[ . 1 . 2]" 1
257 1 24 ASP HB3 1 25 ILE H . . 4.520 3.488 3.373 3.731 . 0 0 "[ . 1 . 2]" 1
258 1 25 ILE H 1 26 GLU HB2 . . 5.330 4.805 4.658 5.027 . 0 0 "[ . 1 . 2]" 1
259 1 24 ASP HA 1 26 GLU H . . 4.140 3.774 3.632 3.853 . 0 0 "[ . 1 . 2]" 1
260 1 25 ILE H 1 26 GLU H . . 3.500 2.455 2.369 2.609 . 0 0 "[ . 1 . 2]" 1
261 1 26 GLU H 1 28 LEU H . . 4.330 3.704 3.619 3.810 . 0 0 "[ . 1 . 2]" 1
262 1 5 TYR QE 1 27 LEU H . . 4.780 3.607 3.066 4.339 . 0 0 "[ . 1 . 2]" 1
263 1 26 GLU H 1 27 LEU H . . 3.160 2.455 2.403 2.511 . 0 0 "[ . 1 . 2]" 1
264 1 27 LEU MD2 1 28 LEU H . . 4.970 4.591 4.554 4.627 . 0 0 "[ . 1 . 2]" 1
265 1 24 ASP HB2 1 28 LEU H . . 5.000 4.353 4.298 4.387 . 0 0 "[ . 1 . 2]" 1
266 1 24 ASP HB3 1 28 LEU H . . 4.670 3.020 2.989 3.083 . 0 0 "[ . 1 . 2]" 1
267 1 26 GLU HA 1 28 LEU H . . 4.920 4.801 4.747 4.835 . 0 0 "[ . 1 . 2]" 1
268 1 28 LEU MD1 1 29 ALA H . . 4.580 4.370 4.338 4.420 . 0 0 "[ . 1 . 2]" 1
269 1 28 LEU MD2 1 29 ALA H . . 4.680 4.563 4.542 4.579 . 0 0 "[ . 1 . 2]" 1
270 1 26 GLU HB2 1 29 ALA H . . 5.500 5.503 5.469 5.509 0.009 3 0 "[ . 1 . 2]" 1
271 1 27 LEU H 1 29 ALA H . . 4.500 4.322 4.282 4.335 . 0 0 "[ . 1 . 2]" 1
272 1 7 LEU MD1 1 30 ALA H . . 5.040 4.698 4.514 4.855 . 0 0 "[ . 1 . 2]" 1
273 1 27 LEU MD2 1 30 ALA H . . 5.180 4.850 4.775 4.895 . 0 0 "[ . 1 . 2]" 1
274 1 28 LEU MD2 1 30 ALA H . . 5.500 5.539 5.518 5.550 0.050 11 0 "[ . 1 . 2]" 1
275 1 28 LEU HB2 1 30 ALA H . . 5.430 4.748 4.720 4.790 . 0 0 "[ . 1 . 2]" 1
276 1 30 ALA H 1 32 ARG H . . 4.670 4.220 4.012 4.333 . 0 0 "[ . 1 . 2]" 1
277 1 7 LEU MD1 1 31 CYS H . . 4.180 3.904 3.670 4.071 . 0 0 "[ . 1 . 2]" 1
278 1 15 LEU MD2 1 31 CYS H . . 4.680 5.063 4.972 5.183 0.503 15 1 "[ . 1 + 2]" 1
279 1 29 ALA MB 1 31 CYS H . . 4.970 4.535 4.441 4.654 . 0 0 "[ . 1 . 2]" 1
280 1 31 CYS H 1 33 GLU H . . 4.540 3.948 3.896 4.126 . 0 0 "[ . 1 . 2]" 1
281 1 19 ILE MD 1 32 ARG H . . 4.580 3.493 3.214 3.651 . 0 0 "[ . 1 . 2]" 1
282 1 15 LEU MD2 1 32 ARG H . . 5.430 5.378 5.208 5.514 0.084 1 0 "[ . 1 . 2]" 1
283 1 19 ILE MG 1 32 ARG H . . 5.500 5.475 5.274 5.516 0.016 2 0 "[ . 1 . 2]" 1
284 1 19 ILE HG12 1 32 ARG H . . 5.120 4.612 4.390 4.737 . 0 0 "[ . 1 . 2]" 1
285 1 28 LEU MD2 1 32 ARG H . . 5.500 4.840 4.763 4.925 . 0 0 "[ . 1 . 2]" 1
286 1 28 LEU HB3 1 32 ARG H . . 5.360 4.806 4.719 4.898 . 0 0 "[ . 1 . 2]" 1
287 1 30 ALA MB 1 32 ARG H . . 5.500 4.739 4.566 4.838 . 0 0 "[ . 1 . 2]" 1
288 1 29 ALA MB 1 33 GLU H . . 4.950 5.009 4.802 5.142 0.192 17 0 "[ . 1 . 2]" 1
289 1 33 GLU H 1 35 PHE HB3 . . 5.500 5.145 4.940 5.287 . 0 0 "[ . 1 . 2]" 1
290 1 31 CYS HA 1 33 GLU H . . 4.910 4.093 3.940 4.360 . 0 0 "[ . 1 . 2]" 1
291 1 30 ALA H 1 33 GLU H . . 4.650 4.855 4.687 4.941 0.291 7 0 "[ . 1 . 2]" 1
292 1 7 LEU MD1 1 34 GLU H . . 4.450 3.977 3.726 4.247 . 0 0 "[ . 1 . 2]" 1
293 1 15 LEU MD2 1 34 GLU H . . 5.230 4.460 3.999 4.963 . 0 0 "[ . 1 . 2]" 1
294 1 34 GLU H 1 35 PHE HB3 . . 5.480 4.961 4.849 5.116 . 0 0 "[ . 1 . 2]" 1
295 1 34 GLU H 1 35 PHE HB2 . . 5.500 4.664 4.516 4.727 . 0 0 "[ . 1 . 2]" 1
296 1 15 LEU MD2 1 35 PHE H . . 4.700 3.997 3.702 4.443 . 0 0 "[ . 1 . 2]" 1
297 1 15 LEU MD1 1 35 PHE H . . 4.660 3.796 3.046 4.670 0.010 18 0 "[ . 1 . 2]" 1
298 1 19 ILE MD 1 35 PHE H . . 5.500 4.945 4.638 5.466 . 0 0 "[ . 1 . 2]" 1
299 1 32 ARG HA 1 35 PHE H . . 4.360 3.425 3.306 3.587 . 0 0 "[ . 1 . 2]" 1
300 1 36 HIS H 1 39 LEU HB2 . . 5.500 5.882 5.249 6.443 0.943 10 7 "[** . *+ -* * 2]" 1
301 1 32 ARG HA 1 36 HIS H . . 4.470 4.065 3.715 4.432 . 0 0 "[ . 1 . 2]" 1
302 1 36 HIS H 1 36 HIS HD2 . . 5.180 3.360 2.318 4.882 . 0 0 "[ . 1 . 2]" 1
303 1 36 HIS H 1 38 ARG H . . 4.500 4.110 3.927 4.404 . 0 0 "[ . 1 . 2]" 1
304 1 36 HIS HD2 1 37 ARG H . . 5.070 4.848 4.690 5.306 0.236 19 0 "[ . 1 . 2]" 1
305 1 34 GLU HA 1 38 ARG H . . 4.550 4.660 3.938 4.968 0.418 19 0 "[ . 1 . 2]" 1
306 1 38 ARG H 1 38 ARG HE . . 5.290 4.098 3.782 4.614 . 0 0 "[ . 1 . 2]" 1
307 1 35 PHE HA 1 38 ARG HE . . 4.720 3.822 3.136 4.805 0.085 13 0 "[ . 1 . 2]" 1
308 1 36 HIS HB2 1 39 LEU H . . 5.500 5.741 5.542 5.925 0.425 8 0 "[ . 1 . 2]" 1
309 1 36 HIS HB3 1 39 LEU H . . 5.500 5.299 5.015 5.508 0.008 10 0 "[ . 1 . 2]" 1
310 1 41 VAL HB 1 42 TYR H . . 4.580 3.738 2.060 4.342 . 0 0 "[ . 1 . 2]" 1
311 1 42 TYR H 1 42 TYR QD . . 4.510 3.050 1.797 4.521 0.011 14 0 "[ . 1 . 2]" 1
312 1 20 ASN H 1 28 LEU MD2 . . 5.000 5.025 4.967 5.048 0.048 3 0 "[ . 1 . 2]" 1
313 1 18 THR H 1 20 ASN H . . 4.470 4.030 3.891 4.148 . 0 0 "[ . 1 . 2]" 1
314 1 16 ARG HG2 1 20 ASN HD21 . . 5.280 4.506 3.328 5.145 . 0 0 "[ . 1 . 2]" 1
315 1 19 ILE HG13 1 20 ASN HD21 . . 5.500 4.753 4.504 5.351 . 0 0 "[ . 1 . 2]" 1
316 1 20 ASN H 1 22 SER H . . 4.680 4.280 3.999 4.404 . 0 0 "[ . 1 . 2]" 1
317 1 30 ALA H 1 33 GLU HB2 . . 5.170 5.377 5.000 5.501 0.331 7 0 "[ . 1 . 2]" 1
318 1 19 ILE HG12 1 31 CYS H . . 5.500 5.187 5.001 5.324 . 0 0 "[ . 1 . 2]" 1
319 1 28 LEU MD2 1 31 CYS H . . 5.500 4.814 4.768 4.888 . 0 0 "[ . 1 . 2]" 1
320 1 30 ALA MB 1 33 GLU H . . 4.930 4.718 4.605 4.765 . 0 0 "[ . 1 . 2]" 1
321 1 35 PHE H 1 35 PHE QD . . 4.700 4.080 4.037 4.149 . 0 0 "[ . 1 . 2]" 1
322 1 36 HIS H 1 37 ARG H . . 3.480 2.622 2.517 2.754 . 0 0 "[ . 1 . 2]" 1
323 1 35 PHE HB3 1 37 ARG H . . 5.400 4.999 4.756 5.159 . 0 0 "[ . 1 . 2]" 1
324 1 35 PHE QD 1 38 ARG H . . 5.460 5.118 4.585 5.351 . 0 0 "[ . 1 . 2]" 1
325 1 17 ASP H 1 18 THR H . . 3.220 2.652 2.564 2.857 . 0 0 "[ . 1 . 2]" 1
326 1 9 LYS H 1 9 LYS HB3 . . 4.170 3.597 3.396 3.868 . 0 0 "[ . 1 . 2]" 1
327 1 9 LYS H 1 10 TRP HB2 . . 5.250 5.038 4.943 5.123 . 0 0 "[ . 1 . 2]" 1
328 1 7 LEU H 1 9 LYS H . . 5.190 5.204 5.191 5.221 0.031 15 0 "[ . 1 . 2]" 1
329 1 15 LEU HB2 1 16 ARG H . . 3.730 2.421 2.298 2.510 . 0 0 "[ . 1 . 2]" 1
330 1 16 ARG H 1 16 ARG HB2 . . 3.460 2.455 2.393 2.672 . 0 0 "[ . 1 . 2]" 1
331 1 16 ARG H 1 16 ARG HG2 . . 4.690 4.642 4.441 4.667 . 0 0 "[ . 1 . 2]" 1
332 1 13 ALA MB 1 15 LEU H . . 4.760 4.562 4.433 4.754 . 0 0 "[ . 1 . 2]" 1
333 1 14 GLU H 1 14 GLU HG2 . . 4.110 2.493 2.232 3.685 . 0 0 "[ . 1 . 2]" 1
334 1 11 LYS HB3 1 14 GLU H . . 3.880 3.111 2.764 3.450 . 0 0 "[ . 1 . 2]" 1
335 1 14 GLU H 1 15 LEU HG . . 5.010 4.225 4.026 4.394 . 0 0 "[ . 1 . 2]" 1
336 1 12 TYR HB3 1 14 GLU H . . 5.220 5.157 4.955 5.228 0.008 18 0 "[ . 1 . 2]" 1
337 1 10 TRP HE3 1 14 GLU H . . 5.280 4.665 4.480 4.804 . 0 0 "[ . 1 . 2]" 1
338 1 7 LEU MD2 1 9 LYS H . . 5.500 4.995 4.840 5.191 . 0 0 "[ . 1 . 2]" 1
339 1 6 ASP H 1 7 LEU HG . . 5.500 4.773 4.518 5.124 . 0 0 "[ . 1 . 2]" 1
340 1 5 TYR H 1 7 LEU MD2 . . 5.500 4.651 4.196 5.269 . 0 0 "[ . 1 . 2]" 1
341 1 10 TRP HA 1 10 TRP HE1 . . 5.000 4.819 4.774 4.853 . 0 0 "[ . 1 . 2]" 1
342 1 10 TRP HE1 1 15 LEU MD2 . . 5.180 4.918 4.807 5.009 . 0 0 "[ . 1 . 2]" 1
343 1 7 LEU HG 1 8 SER H . . 5.200 4.709 4.614 4.781 . 0 0 "[ . 1 . 2]" 1
344 1 23 CYS H 1 28 LEU MD1 . . 5.480 4.787 4.759 4.831 . 0 0 "[ . 1 . 2]" 1
345 1 35 PHE HB3 1 38 ARG H . . 5.500 5.448 5.279 5.512 0.012 18 0 "[ . 1 . 2]" 1
346 1 15 LEU MD2 1 38 ARG HE . . 5.230 4.292 3.762 4.971 . 0 0 "[ . 1 . 2]" 1
347 1 4 LYS H 1 4 LYS QE . . 5.500 3.780 3.068 4.752 . 0 0 "[ . 1 . 2]" 1
348 1 10 TRP HB3 1 10 TRP HE3 . . 4.120 2.487 2.478 2.503 . 0 0 "[ . 1 . 2]" 1
349 1 5 TYR QE 1 26 GLU HB3 . . 4.440 2.552 2.338 3.114 . 0 0 "[ . 1 . 2]" 1
350 1 19 ILE MD 1 35 PHE QD . . 3.900 3.611 3.339 3.899 . 0 0 "[ . 1 . 2]" 1
351 1 19 ILE MD 1 32 ARG HA . . 3.780 3.379 3.118 3.645 . 0 0 "[ . 1 . 2]" 1
352 1 16 ARG HA 1 19 ILE MD . . 3.500 2.714 2.447 2.889 . 0 0 "[ . 1 . 2]" 1
353 1 19 ILE HB 1 19 ILE MD . . 3.260 2.322 2.257 2.341 . 0 0 "[ . 1 . 2]" 1
354 1 25 ILE HB 1 25 ILE MD . . 3.380 2.707 2.257 3.200 . 0 0 "[ . 1 . 2]" 1
355 1 25 ILE HA 1 25 ILE MD . . 3.870 3.070 2.080 3.856 . 0 0 "[ . 1 . 2]" 1
356 1 12 TYR QE 1 16 ARG QD . . 3.920 3.561 2.952 4.087 0.167 14 0 "[ . 1 . 2]" 1
357 1 16 ARG HA 1 16 ARG QD . . 4.210 2.379 2.114 3.474 . 0 0 "[ . 1 . 2]" 1
358 1 24 ASP H 1 24 ASP HB3 . . 3.930 3.365 3.345 3.382 . 0 0 "[ . 1 . 2]" 1
359 1 24 ASP HB2 1 27 LEU HB2 . . 4.330 3.112 3.100 3.126 . 0 0 "[ . 1 . 2]" 1
360 1 24 ASP HB3 1 27 LEU HB2 . . 4.160 2.309 2.289 2.326 . 0 0 "[ . 1 . 2]" 1
361 1 27 LEU H 1 27 LEU HB3 . . 3.900 3.573 3.551 3.593 . 0 0 "[ . 1 . 2]" 1
362 1 17 ASP HB3 1 18 THR H . . 4.030 2.797 2.365 3.375 . 0 0 "[ . 1 . 2]" 1
363 1 14 GLU HA 1 17 ASP HB3 . . 4.250 2.999 2.336 3.986 . 0 0 "[ . 1 . 2]" 1
364 1 5 TYR HB2 1 30 ALA MB . . 4.120 3.768 3.423 3.920 . 0 0 "[ . 1 . 2]" 1
365 1 5 TYR HB2 1 7 LEU HG . . 4.460 3.760 3.375 4.116 . 0 0 "[ . 1 . 2]" 1
366 1 35 PHE HB2 1 36 HIS H . . 4.050 3.775 3.591 3.872 . 0 0 "[ . 1 . 2]" 1
367 1 35 PHE H 1 35 PHE HB2 . . 3.650 2.319 2.288 2.382 . 0 0 "[ . 1 . 2]" 1
368 1 26 GLU HA 1 26 GLU HG2 . . 3.780 2.802 2.516 3.290 . 0 0 "[ . 1 . 2]" 1
369 1 26 GLU H 1 26 GLU HG3 . . 3.850 2.803 2.100 3.824 . 0 0 "[ . 1 . 2]" 1
370 1 14 GLU HA 1 14 GLU HG2 . . 4.060 2.759 2.489 3.640 . 0 0 "[ . 1 . 2]" 1
371 1 14 GLU H 1 14 GLU HG3 . . 4.110 3.525 2.318 3.927 . 0 0 "[ . 1 . 2]" 1
372 1 33 GLU H 1 33 GLU HG2 . . 3.950 3.166 2.438 3.963 0.013 9 0 "[ . 1 . 2]" 1
373 1 15 LEU MD2 1 34 GLU HG2 . . 4.720 3.607 2.479 4.407 . 0 0 "[ . 1 . 2]" 1
374 1 25 ILE HA 1 28 LEU H . . 4.240 4.492 4.446 4.508 0.268 17 0 "[ . 1 . 2]" 1
375 1 25 ILE HA 1 25 ILE HG13 . . 3.760 3.298 2.921 3.780 0.020 3 0 "[ . 1 . 2]" 1
376 1 25 ILE HA 1 25 ILE HG12 . . 3.760 2.882 2.609 3.332 . 0 0 "[ . 1 . 2]" 1
377 1 19 ILE HA 1 19 ILE HG13 . . 3.870 2.852 2.788 2.887 . 0 0 "[ . 1 . 2]" 1
378 1 22 SER HB3 1 27 LEU MD1 . . 3.740 3.487 3.232 3.589 . 0 0 "[ . 1 . 2]" 1
379 1 40 LYS QB 1 41 VAL HA . . 4.280 4.100 3.768 4.298 0.018 6 0 "[ . 1 . 2]" 1
380 1 40 LYS QB 1 41 VAL H . . 3.960 2.423 1.722 3.493 . 0 0 "[ . 1 . 2]" 1
381 1 40 LYS QB 1 40 LYS QD . . 3.490 2.190 2.113 2.333 . 0 0 "[ . 1 . 2]" 1
382 1 19 ILE HG13 1 31 CYS HB3 . . 4.440 3.312 3.079 3.547 . 0 0 "[ . 1 . 2]" 1
383 1 19 ILE HA 1 19 ILE HG12 . . 3.830 2.584 2.563 2.619 . 0 0 "[ . 1 . 2]" 1
384 1 41 VAL HA 1 42 TYR H . . 3.230 2.483 2.139 3.284 0.054 3 0 "[ . 1 . 2]" 1
385 1 2 THR HA 1 3 LYS QB . . 4.550 4.092 3.812 4.351 . 0 0 "[ . 1 . 2]" 1
386 1 2 THR HA 1 2 THR MG . . 3.140 2.630 2.155 3.194 0.054 15 0 "[ . 1 . 2]" 1
387 1 14 GLU H 1 14 GLU HB2 . . 3.840 2.365 2.276 2.418 . 0 0 "[ . 1 . 2]" 1
388 1 10 TRP HB3 1 14 GLU HB2 . . 4.400 3.621 3.451 3.827 . 0 0 "[ . 1 . 2]" 1
389 1 14 GLU HB3 1 15 LEU HG . . 4.320 4.182 3.967 4.373 0.053 5 0 "[ . 1 . 2]" 1
390 1 14 GLU H 1 14 GLU HB3 . . 3.980 3.573 3.548 3.582 . 0 0 "[ . 1 . 2]" 1
391 1 34 GLU HA 1 35 PHE HA . . 4.900 4.878 4.826 4.904 0.004 6 0 "[ . 1 . 2]" 1
392 1 26 GLU H 1 26 GLU HB3 . . 3.720 3.695 3.672 3.714 . 0 0 "[ . 1 . 2]" 1
393 1 26 GLU HB3 1 27 LEU H . . 4.230 3.411 3.284 3.496 . 0 0 "[ . 1 . 2]" 1
394 1 35 PHE HA 1 35 PHE QD . . 3.590 2.848 2.604 3.037 . 0 0 "[ . 1 . 2]" 1
395 1 30 ALA HA 1 33 GLU HB2 . . 3.470 3.018 2.668 3.194 . 0 0 "[ . 1 . 2]" 1
396 1 3 LYS HA 1 3 LYS QD . . 4.420 3.715 2.280 4.221 . 0 0 "[ . 1 . 2]" 1
397 1 40 LYS HA 1 40 LYS QD . . 4.010 3.434 2.185 4.067 0.057 5 0 "[ . 1 . 2]" 1
398 1 32 ARG H 1 32 ARG HG2 . . 4.220 3.636 3.347 4.053 . 0 0 "[ . 1 . 2]" 1
399 1 32 ARG HA 1 35 PHE QD . . 4.620 4.237 3.926 4.436 . 0 0 "[ . 1 . 2]" 1
400 1 32 ARG HA 1 32 ARG HG2 . . 3.810 2.612 2.340 3.547 . 0 0 "[ . 1 . 2]" 1
401 1 32 ARG HA 1 32 ARG HG3 . . 3.810 2.701 2.273 3.004 . 0 0 "[ . 1 . 2]" 1
402 1 32 ARG HA 1 35 PHE HB3 . . 3.790 2.517 2.328 2.765 . 0 0 "[ . 1 . 2]" 1
403 1 37 ARG H 1 37 ARG HG3 . . 4.070 2.198 1.879 2.547 . 0 0 "[ . 1 . 2]" 1
404 1 36 HIS HA 1 39 LEU HB2 . . 3.910 3.308 2.851 3.938 0.028 10 0 "[ . 1 . 2]" 1
405 1 26 GLU HA 1 26 GLU HG3 . . 3.780 3.421 3.060 3.780 0.000 18 0 "[ . 1 . 2]" 1
406 1 26 GLU HA 1 29 ALA MB . . 3.480 2.780 2.663 2.903 . 0 0 "[ . 1 . 2]" 1
407 1 37 ARG HA 1 37 ARG HG2 . . 3.660 2.439 2.308 2.582 . 0 0 "[ . 1 . 2]" 1
408 1 37 ARG HA 1 37 ARG HG3 . . 3.660 3.047 2.659 3.292 . 0 0 "[ . 1 . 2]" 1
409 1 19 ILE HG13 1 31 CYS HB2 . . 4.440 3.692 3.499 3.877 . 0 0 "[ . 1 . 2]" 1
410 1 19 ILE HG12 1 31 CYS HB2 . . 4.840 3.903 3.660 4.235 . 0 0 "[ . 1 . 2]" 1
411 1 16 ARG HA 1 19 ILE H . . 4.370 3.713 3.576 3.864 . 0 0 "[ . 1 . 2]" 1
412 1 16 ARG HA 1 19 ILE HB . . 3.860 3.063 2.899 3.252 . 0 0 "[ . 1 . 2]" 1
413 1 16 ARG HA 1 16 ARG HG2 . . 3.640 3.663 3.551 3.708 0.068 14 0 "[ . 1 . 2]" 1
414 1 28 LEU HA 1 28 LEU HG . . 3.980 3.023 2.988 3.052 . 0 0 "[ . 1 . 2]" 1
415 1 10 TRP HB3 1 15 LEU HG . . 4.360 2.290 2.253 2.327 . 0 0 "[ . 1 . 2]" 1
416 1 10 TRP HE3 1 15 LEU HG . . 4.180 2.585 2.358 2.969 . 0 0 "[ . 1 . 2]" 1
417 1 10 TRP HE3 1 15 LEU HA . . 3.760 3.195 3.074 3.298 . 0 0 "[ . 1 . 2]" 1
418 1 10 TRP HZ3 1 15 LEU HA . . 4.070 3.604 3.395 3.880 . 0 0 "[ . 1 . 2]" 1
419 1 39 LEU H 1 39 LEU HG . . 4.170 3.124 1.775 3.940 . 0 0 "[ . 1 . 2]" 1
420 1 15 LEU HA 1 15 LEU HG . . 4.150 2.866 2.776 2.940 . 0 0 "[ . 1 . 2]" 1
421 1 14 GLU HA 1 17 ASP H . . 4.150 3.486 3.370 3.570 . 0 0 "[ . 1 . 2]" 1
422 1 14 GLU HA 1 17 ASP HB2 . . 4.250 3.070 2.335 3.813 . 0 0 "[ . 1 . 2]" 1
423 1 14 GLU HA 1 14 GLU HG3 . . 4.060 3.562 2.563 3.686 . 0 0 "[ . 1 . 2]" 1
424 1 10 TRP HA 1 11 LYS H . . 3.000 2.443 2.405 2.454 . 0 0 "[ . 1 . 2]" 1
425 1 10 TRP HA 1 10 TRP HD1 . . 3.850 3.331 3.254 3.380 . 0 0 "[ . 1 . 2]" 1
426 1 16 ARG HG2 1 17 ASP H . . 5.120 4.643 3.745 4.893 . 0 0 "[ . 1 . 2]" 1
427 1 27 LEU HB3 1 27 LEU MD1 . . 3.220 2.458 2.396 2.472 . 0 0 "[ . 1 . 2]" 1
428 1 42 TYR HA 1 42 TYR QD . . 3.840 2.924 2.311 3.697 . 0 0 "[ . 1 . 2]" 1
429 1 11 LYS HA 1 11 LYS HG2 . . 4.090 3.391 2.955 3.584 . 0 0 "[ . 1 . 2]" 1
430 1 17 ASP HA 1 20 ASN H . . 3.880 3.207 3.105 3.313 . 0 0 "[ . 1 . 2]" 1
431 1 5 TYR HA 1 5 TYR QD . . 3.460 2.831 2.465 3.116 . 0 0 "[ . 1 . 2]" 1
432 1 17 ASP HA 1 20 ASN HB2 . . 3.490 2.515 2.378 2.615 . 0 0 "[ . 1 . 2]" 1
433 1 15 LEU MD1 1 35 PHE QD . . 3.790 3.402 2.893 3.789 . 0 0 "[ . 1 . 2]" 1
434 1 12 TYR HA 1 15 LEU MD1 . . 3.450 2.320 2.283 2.444 . 0 0 "[ . 1 . 2]" 1
435 1 10 TRP HB3 1 15 LEU MD1 . . 4.070 2.625 2.384 2.947 . 0 0 "[ . 1 . 2]" 1
436 1 15 LEU MD1 1 35 PHE HB2 . . 4.220 3.882 3.335 4.174 . 0 0 "[ . 1 . 2]" 1
437 1 15 LEU HB2 1 15 LEU MD1 . . 3.440 2.279 2.221 2.354 . 0 0 "[ . 1 . 2]" 1
438 1 15 LEU HB3 1 15 LEU MD1 . . 3.510 2.476 2.371 2.552 . 0 0 "[ . 1 . 2]" 1
439 1 16 ARG HG3 1 17 ASP HA . . 5.120 4.178 3.803 4.324 . 0 0 "[ . 1 . 2]" 1
440 1 27 LEU HA 1 27 LEU HG . . 3.950 2.754 2.644 2.892 . 0 0 "[ . 1 . 2]" 1
441 1 5 TYR QE 1 27 LEU HA . . 4.410 3.975 3.069 4.416 0.006 11 0 "[ . 1 . 2]" 1
442 1 39 LEU HA 1 39 LEU MD1 . . 3.990 2.874 2.287 3.816 . 0 0 "[ . 1 . 2]" 1
443 1 35 PHE QE 1 39 LEU MD1 . . 5.480 2.637 2.268 3.674 . 0 0 "[ . 1 . 2]" 1
444 1 28 LEU H 1 28 LEU MD1 . . 3.980 3.536 3.504 3.570 . 0 0 "[ . 1 . 2]" 1
445 1 24 ASP H 1 28 LEU MD1 . . 4.360 1.899 1.809 2.030 . 0 0 "[ . 1 . 2]" 1
446 1 15 LEU H 1 15 LEU MD2 . . 3.850 3.410 3.290 3.578 . 0 0 "[ . 1 . 2]" 1
447 1 10 TRP HE3 1 15 LEU MD2 . . 3.340 2.313 2.266 2.472 . 0 0 "[ . 1 . 2]" 1
448 1 15 LEU HA 1 15 LEU MD2 . . 3.310 2.186 2.118 2.212 . 0 0 "[ . 1 . 2]" 1
449 1 15 LEU MD2 1 31 CYS HA . . 3.480 2.784 2.665 2.918 . 0 0 "[ . 1 . 2]" 1
450 1 14 GLU HB3 1 15 LEU MD2 . . 5.260 4.319 4.158 4.551 . 0 0 "[ . 1 . 2]" 1
451 1 4 LYS HA 1 5 TYR H . . 3.370 2.764 2.637 2.871 . 0 0 "[ . 1 . 2]" 1
452 1 4 LYS HA 1 4 LYS QD . . 3.330 3.369 2.177 3.929 0.599 9 1 "[ . +1 . 2]" 1
453 1 3 LYS HA 1 3 LYS HG2 . . 4.130 2.978 2.315 3.814 . 0 0 "[ . 1 . 2]" 1
454 1 3 LYS HA 1 3 LYS HG3 . . 4.130 2.677 2.314 3.876 . 0 0 "[ . 1 . 2]" 1
455 1 11 LYS HA 1 11 LYS HG3 . . 4.090 2.821 2.249 3.839 . 0 0 "[ . 1 . 2]" 1
456 1 9 LYS HA 1 9 LYS QD . . 4.370 3.591 2.121 3.995 . 0 0 "[ . 1 . 2]" 1
457 1 9 LYS HA 1 9 LYS HG2 . . 4.060 3.444 2.461 4.186 0.126 5 0 "[ . 1 . 2]" 1
458 1 9 LYS HA 1 9 LYS HG3 . . 4.060 3.489 2.409 4.192 0.132 8 0 "[ . 1 . 2]" 1
459 1 12 TYR QD 1 13 ALA HA . . 4.220 3.170 2.819 3.506 . 0 0 "[ . 1 . 2]" 1
460 1 13 ALA HA 1 16 ARG HB2 . . 3.920 3.968 3.690 4.172 0.252 9 0 "[ . 1 . 2]" 1
461 1 13 ALA HA 1 16 ARG HG2 . . 5.110 4.890 4.637 5.111 0.001 3 0 "[ . 1 . 2]" 1
462 1 13 ALA HA 1 16 ARG HB3 . . 3.920 3.050 2.847 3.263 . 0 0 "[ . 1 . 2]" 1
463 1 39 LEU H 1 39 LEU MD2 . . 4.230 3.318 2.419 3.957 . 0 0 "[ . 1 . 2]" 1
464 1 35 PHE QD 1 39 LEU MD2 . . 5.310 3.391 2.909 3.817 . 0 0 "[ . 1 . 2]" 1
465 1 35 PHE QE 1 39 LEU MD2 . . 5.480 2.880 2.295 3.794 . 0 0 "[ . 1 . 2]" 1
466 1 39 LEU HA 1 39 LEU MD2 . . 3.990 3.167 2.095 3.767 . 0 0 "[ . 1 . 2]" 1
467 1 30 ALA HA 1 33 GLU H . . 3.870 3.725 3.632 3.803 . 0 0 "[ . 1 . 2]" 1
468 1 10 TRP HZ3 1 18 THR MG . . 3.520 3.417 3.296 3.517 . 0 0 "[ . 1 . 2]" 1
469 1 18 THR MG 1 22 SER HB3 . . 3.420 2.462 2.276 2.677 . 0 0 "[ . 1 . 2]" 1
470 1 18 THR HA 1 18 THR MG . . 3.310 2.319 2.284 2.351 . 0 0 "[ . 1 . 2]" 1
471 1 18 THR MG 1 22 SER HB2 . . 3.470 2.547 2.313 2.810 . 0 0 "[ . 1 . 2]" 1
472 1 18 THR MG 1 27 LEU MD1 . . 3.140 3.006 2.754 3.163 0.023 13 0 "[ . 1 . 2]" 1
473 1 18 THR MG 1 27 LEU MD2 . . 3.750 3.266 2.803 3.518 . 0 0 "[ . 1 . 2]" 1
474 1 20 ASN HA 1 20 ASN HD22 . . 4.180 3.932 3.841 4.181 0.001 11 0 "[ . 1 . 2]" 1
475 1 10 TRP HH2 1 27 LEU MD2 . . 4.170 4.013 3.710 4.176 0.006 15 0 "[ . 1 . 2]" 1
476 1 5 TYR QE 1 27 LEU MD2 . . 3.700 3.202 2.785 3.640 . 0 0 "[ . 1 . 2]" 1
477 1 27 LEU HA 1 27 LEU MD2 . . 2.970 2.105 2.075 2.127 . 0 0 "[ . 1 . 2]" 1
478 1 26 GLU HB2 1 27 LEU MD2 . . 4.710 4.281 3.932 4.578 . 0 0 "[ . 1 . 2]" 1
479 1 27 LEU HB3 1 27 LEU MD2 . . 3.180 2.222 2.198 2.255 . 0 0 "[ . 1 . 2]" 1
480 1 7 LEU MD1 1 27 LEU MD2 . . 4.020 3.965 3.802 4.032 0.012 7 0 "[ . 1 . 2]" 1
481 1 7 LEU MD2 1 27 LEU MD2 . . 3.480 3.392 3.264 3.541 0.061 4 0 "[ . 1 . 2]" 1
482 1 2 THR H 1 2 THR MG . . 3.900 2.830 2.163 3.635 . 0 0 "[ . 1 . 2]" 1
483 1 2 THR MG 1 3 LYS H . . 4.090 3.420 2.281 4.097 0.007 3 0 "[ . 1 . 2]" 1
484 1 7 LEU HA 1 10 TRP HD1 . . 4.180 2.459 2.343 2.587 . 0 0 "[ . 1 . 2]" 1
485 1 21 THR MG 1 22 SER H . . 4.250 3.825 3.782 3.856 . 0 0 "[ . 1 . 2]" 1
486 1 21 THR H 1 21 THR MG . . 3.490 3.160 2.970 3.257 . 0 0 "[ . 1 . 2]" 1
487 1 21 THR HA 1 21 THR MG . . 2.960 2.261 2.231 2.340 . 0 0 "[ . 1 . 2]" 1
488 1 20 ASN HB2 1 21 THR MG . . 3.830 3.203 3.081 3.364 . 0 0 "[ . 1 . 2]" 1
489 1 20 ASN HB3 1 21 THR MG . . 4.030 3.559 3.452 3.665 . 0 0 "[ . 1 . 2]" 1
490 1 41 VAL MG2 1 42 TYR QD . . 5.220 4.467 2.293 5.237 0.017 4 0 "[ . 1 . 2]" 1
491 1 41 VAL HA 1 41 VAL MG2 . . 3.270 2.500 2.205 3.194 . 0 0 "[ . 1 . 2]" 1
492 1 41 VAL H 1 41 VAL MG1 . . 4.010 2.774 1.806 3.924 . 0 0 "[ . 1 . 2]" 1
493 1 7 LEU MD2 1 10 TRP HZ2 . . 4.110 2.803 2.628 2.998 . 0 0 "[ . 1 . 2]" 1
494 1 7 LEU MD2 1 10 TRP HE3 . . 5.090 5.071 4.999 5.108 0.018 9 0 "[ . 1 . 2]" 1
495 1 7 LEU MD2 1 10 TRP HZ3 . . 5.500 5.299 5.184 5.407 . 0 0 "[ . 1 . 2]" 1
496 1 5 TYR QD 1 7 LEU MD2 . . 4.520 3.926 3.555 4.231 . 0 0 "[ . 1 . 2]" 1
497 1 7 LEU HA 1 7 LEU MD2 . . 3.070 2.188 2.161 2.210 . 0 0 "[ . 1 . 2]" 1
498 1 5 TYR HB2 1 7 LEU MD2 . . 3.820 2.505 2.264 3.045 . 0 0 "[ . 1 . 2]" 1
499 1 5 TYR HB3 1 7 LEU MD2 . . 4.030 3.018 2.770 3.284 . 0 0 "[ . 1 . 2]" 1
500 1 41 VAL MG1 1 42 TYR H . . 4.470 3.342 1.718 4.160 . 0 0 "[ . 1 . 2]" 1
501 1 41 VAL MG1 1 42 TYR QD . . 5.220 4.496 3.701 5.222 0.002 3 0 "[ . 1 . 2]" 1
502 1 41 VAL HA 1 41 VAL MG1 . . 3.270 2.727 2.192 3.195 . 0 0 "[ . 1 . 2]" 1
503 1 13 ALA H 1 13 ALA MB . . 2.910 2.245 2.210 2.263 . 0 0 "[ . 1 . 2]" 1
504 1 12 TYR QD 1 13 ALA MB . . 4.160 3.724 3.474 4.092 . 0 0 "[ . 1 . 2]" 1
505 1 13 ALA MB 1 14 GLU H . . 3.380 2.495 2.384 2.698 . 0 0 "[ . 1 . 2]" 1
506 1 12 TYR HB3 1 13 ALA MB . . 4.100 3.963 3.884 4.045 . 0 0 "[ . 1 . 2]" 1
507 1 5 TYR QE 1 30 ALA MB . . 4.760 4.340 3.520 4.762 0.002 12 0 "[ . 1 . 2]" 1
508 1 27 LEU MD2 1 30 ALA MB . . 3.630 3.199 3.083 3.330 . 0 0 "[ . 1 . 2]" 1
509 1 5 TYR QD 1 30 ALA MB . . 3.820 3.224 2.750 3.539 . 0 0 "[ . 1 . 2]" 1
510 1 27 LEU HA 1 30 ALA MB . . 3.480 2.484 2.407 2.643 . 0 0 "[ . 1 . 2]" 1
511 1 7 LEU MD1 1 30 ALA MB . . 3.240 2.082 1.976 2.180 . 0 0 "[ . 1 . 2]" 1
512 1 7 LEU MD2 1 30 ALA MB . . 4.040 3.295 3.066 3.579 . 0 0 "[ . 1 . 2]" 1
513 1 30 ALA MB 1 31 CYS HA . . 4.380 3.799 3.756 3.821 . 0 0 "[ . 1 . 2]" 1
514 1 25 ILE H 1 25 ILE MG . . 3.770 3.764 3.734 3.772 0.002 20 0 "[ . 1 . 2]" 1
515 1 25 ILE HA 1 25 ILE MG . . 3.150 2.257 2.226 2.283 . 0 0 "[ . 1 . 2]" 1
516 1 19 ILE MG 1 20 ASN H . . 3.870 3.607 3.520 3.750 . 0 0 "[ . 1 . 2]" 1
517 1 19 ILE HA 1 19 ILE MG . . 3.130 2.324 2.306 2.343 . 0 0 "[ . 1 . 2]" 1
518 1 19 ILE HG13 1 19 ILE MG . . 3.620 3.187 3.182 3.190 . 0 0 "[ . 1 . 2]" 1
519 1 18 THR MG 1 22 SER HA . . 4.550 4.676 4.536 4.885 0.335 19 0 "[ . 1 . 2]" 1
520 1 18 THR HA 1 22 SER HB3 . . 4.480 3.971 3.740 4.232 . 0 0 "[ . 1 . 2]" 1
521 1 21 THR H 1 22 SER HB2 . . 5.400 4.555 4.409 4.631 . 0 0 "[ . 1 . 2]" 1
522 1 19 ILE HA 1 24 ASP H . . 5.500 5.868 5.759 5.935 0.435 19 0 "[ . 1 . 2]" 1
523 1 19 ILE MG 1 20 ASN HA . . 3.970 3.617 3.558 3.719 . 0 0 "[ . 1 . 2]" 1
524 1 19 ILE MD 1 19 ILE MG . . 3.030 1.849 1.818 1.927 . 0 0 "[ . 1 . 2]" 1
525 1 19 ILE MD 1 20 ASN HD21 . . 4.890 4.037 3.892 4.344 . 0 0 "[ . 1 . 2]" 1
526 1 16 ARG HA 1 20 ASN H . . 4.740 4.373 4.263 4.509 . 0 0 "[ . 1 . 2]" 1
527 1 16 ARG HA 1 18 THR H . . 4.750 4.704 4.643 4.753 0.003 17 0 "[ . 1 . 2]" 1
528 1 16 ARG H 1 16 ARG HG3 . . 4.470 4.432 4.396 4.459 . 0 0 "[ . 1 . 2]" 1
529 1 16 ARG HG3 1 17 ASP H . . 4.780 4.163 3.925 4.290 . 0 0 "[ . 1 . 2]" 1
530 1 15 LEU HB2 1 35 PHE QD . . 4.620 3.150 2.655 3.510 . 0 0 "[ . 1 . 2]" 1
531 1 15 LEU HB2 1 35 PHE QE . . 5.140 4.199 3.176 4.991 . 0 0 "[ . 1 . 2]" 1
532 1 15 LEU MD1 1 38 ARG HE . . 4.450 2.513 2.016 3.294 . 0 0 "[ . 1 . 2]" 1
533 1 10 TRP HB3 1 14 GLU HB3 . . 4.760 4.498 4.355 4.736 . 0 0 "[ . 1 . 2]" 1
534 1 10 TRP HE3 1 14 GLU HB3 . . 4.590 2.473 2.336 2.691 . 0 0 "[ . 1 . 2]" 1
535 1 10 TRP HZ3 1 14 GLU HB3 . . 5.230 2.479 2.332 2.666 . 0 0 "[ . 1 . 2]" 1
536 1 11 LYS H 1 14 GLU HB3 . . 4.700 3.646 3.545 3.805 . 0 0 "[ . 1 . 2]" 1
537 1 10 TRP HE3 1 14 GLU HB2 . . 4.510 2.573 2.357 2.813 . 0 0 "[ . 1 . 2]" 1
538 1 13 ALA MB 1 16 ARG H . . 5.210 4.779 4.672 4.908 . 0 0 "[ . 1 . 2]" 1
539 1 11 LYS H 1 11 LYS HG3 . . 4.310 3.662 3.013 3.899 . 0 0 "[ . 1 . 2]" 1
540 1 11 LYS HA 1 11 LYS HD2 . . 4.550 3.104 2.281 4.352 . 0 0 "[ . 1 . 2]" 1
541 1 11 LYS H 1 11 LYS HD2 . . 4.820 3.043 2.051 4.505 . 0 0 "[ . 1 . 2]" 1
542 1 11 LYS H 1 11 LYS HD3 . . 4.820 3.312 2.456 4.279 . 0 0 "[ . 1 . 2]" 1
543 1 10 TRP HZ3 1 15 LEU MD2 . . 4.970 3.601 3.460 3.740 . 0 0 "[ . 1 . 2]" 1
544 1 10 TRP HH2 1 27 LEU MD1 . . 4.800 4.813 4.803 4.822 0.022 4 0 "[ . 1 . 2]" 1
545 1 10 TRP HH2 1 18 THR MG . . 4.900 3.305 3.158 3.430 . 0 0 "[ . 1 . 2]" 1
546 1 7 LEU HA 1 7 LEU MD1 . . 4.460 3.848 3.815 3.884 . 0 0 "[ . 1 . 2]" 1
547 1 40 LYS H 1 40 LYS HG2 . . 4.850 4.050 2.205 4.699 . 0 0 "[ . 1 . 2]" 1
548 1 40 LYS H 1 40 LYS HG3 . . 4.850 3.933 2.155 4.594 . 0 0 "[ . 1 . 2]" 1
549 1 39 LEU HB2 1 40 LYS H . . 4.590 2.800 2.435 3.119 . 0 0 "[ . 1 . 2]" 1
550 1 23 CYS HB3 1 24 ASP H . . 4.590 4.224 4.119 4.356 . 0 0 "[ . 1 . 2]" 1
551 1 24 ASP HA 1 25 ILE HA . . 4.440 4.347 4.340 4.350 . 0 0 "[ . 1 . 2]" 1
552 1 24 ASP HB2 1 27 LEU HG . . 5.380 4.168 3.798 4.476 . 0 0 "[ . 1 . 2]" 1
553 1 24 ASP HA 1 25 ILE HB . . 4.940 4.824 4.729 4.942 0.002 11 0 "[ . 1 . 2]" 1
554 1 25 ILE HG12 1 25 ILE MG . . 3.450 2.716 2.326 3.191 . 0 0 "[ . 1 . 2]" 1
555 1 25 ILE HG13 1 25 ILE MG . . 3.450 2.799 2.251 3.189 . 0 0 "[ . 1 . 2]" 1
556 1 5 TYR QE 1 26 GLU HB2 . . 4.700 2.470 2.337 3.002 . 0 0 "[ . 1 . 2]" 1
557 1 27 LEU HB2 1 28 LEU H . . 4.440 2.493 2.416 2.554 . 0 0 "[ . 1 . 2]" 1
558 1 24 ASP HB3 1 27 LEU HB3 . . 4.560 4.056 4.035 4.077 . 0 0 "[ . 1 . 2]" 1
559 1 24 ASP HB2 1 27 LEU HB3 . . 4.720 4.735 4.730 4.740 0.020 6 0 "[ . 1 . 2]" 1
560 1 27 LEU MD2 1 31 CYS H . . 4.770 4.679 4.444 4.862 0.092 2 0 "[ . 1 . 2]" 1
561 1 22 SER HB3 1 28 LEU HG . . 5.500 4.952 4.911 4.970 . 0 0 "[ . 1 . 2]" 1
562 1 19 ILE HG12 1 31 CYS HB3 . . 4.840 2.956 2.726 3.110 . 0 0 "[ . 1 . 2]" 1
563 1 32 ARG H 1 32 ARG HD3 . . 4.980 3.698 2.601 4.389 . 0 0 "[ . 1 . 2]" 1
564 1 30 ALA MB 1 33 GLU HB2 . . 4.710 4.222 4.090 4.349 . 0 0 "[ . 1 . 2]" 1
565 1 15 LEU MD2 1 34 GLU HB3 . . 5.120 3.644 2.835 4.641 . 0 0 "[ . 1 . 2]" 1
566 1 15 LEU MD2 1 34 GLU HG3 . . 4.720 3.038 2.725 3.397 . 0 0 "[ . 1 . 2]" 1
567 1 35 PHE HA 1 38 ARG H . . 4.470 3.501 3.274 3.683 . 0 0 "[ . 1 . 2]" 1
568 1 19 ILE MD 1 35 PHE HB3 . . 5.270 4.350 3.898 4.794 . 0 0 "[ . 1 . 2]" 1
569 1 36 HIS HA 1 36 HIS HD2 . . 4.410 2.668 2.299 4.426 0.016 14 0 "[ . 1 . 2]" 1
570 1 36 HIS HB2 1 37 ARG HA . . 5.500 4.759 4.279 5.551 0.051 13 0 "[ . 1 . 2]" 1
571 1 36 HIS HB3 1 37 ARG HA . . 5.500 4.254 3.988 4.514 . 0 0 "[ . 1 . 2]" 1
572 1 38 ARG HA 1 38 ARG HD2 . . 4.670 2.889 2.350 3.729 . 0 0 "[ . 1 . 2]" 1
573 1 38 ARG HA 1 38 ARG HD3 . . 4.670 2.335 2.270 2.570 . 0 0 "[ . 1 . 2]" 1
574 1 15 LEU MD1 1 38 ARG HD3 . . 4.910 4.459 3.884 4.897 . 0 0 "[ . 1 . 2]" 1
575 1 20 ASN HA 1 20 ASN HD21 . . 4.110 3.273 2.971 3.798 . 0 0 "[ . 1 . 2]" 1
576 1 19 ILE MG 1 20 ASN HB2 . . 5.280 4.908 4.818 4.971 . 0 0 "[ . 1 . 2]" 1
577 1 23 CYS HA 1 28 LEU MD1 . . 3.440 2.284 2.265 2.301 . 0 0 "[ . 1 . 2]" 1
578 1 23 CYS H 1 23 CYS HB2 . . 4.000 3.486 3.269 3.997 . 0 0 "[ . 1 . 2]" 1
579 1 24 ASP HB3 1 27 LEU HG . . 5.100 3.415 2.983 3.743 . 0 0 "[ . 1 . 2]" 1
580 1 25 ILE HA 1 28 LEU HB2 . . 3.480 3.383 3.328 3.439 . 0 0 "[ . 1 . 2]" 1
581 1 25 ILE MG 1 26 GLU HA . . 4.180 3.960 3.870 4.076 . 0 0 "[ . 1 . 2]" 1
582 1 25 ILE H 1 25 ILE MD . . 4.050 3.208 2.601 3.727 . 0 0 "[ . 1 . 2]" 1
583 1 5 TYR QD 1 27 LEU HA . . 4.900 3.737 3.265 4.370 . 0 0 "[ . 1 . 2]" 1
584 1 7 LEU MD2 1 27 LEU MD1 . . 5.500 5.444 5.310 5.508 0.008 4 0 "[ . 1 . 2]" 1
585 1 24 ASP HB2 1 27 LEU MD1 . . 4.610 2.917 2.720 3.094 . 0 0 "[ . 1 . 2]" 1
586 1 24 ASP HB3 1 27 LEU MD1 . . 4.160 3.216 3.040 3.350 . 0 0 "[ . 1 . 2]" 1
587 1 27 LEU HA 1 27 LEU MD1 . . 3.890 3.775 3.759 3.795 . 0 0 "[ . 1 . 2]" 1
588 1 5 TYR QE 1 27 LEU MD1 . . 4.590 4.045 3.674 4.388 . 0 0 "[ . 1 . 2]" 1
589 1 10 TRP HZ2 1 27 LEU MD2 . . 4.370 4.149 3.976 4.353 . 0 0 "[ . 1 . 2]" 1
590 1 22 SER HB3 1 27 LEU MD2 . . 5.500 5.265 5.002 5.426 . 0 0 "[ . 1 . 2]" 1
591 1 5 TYR HB2 1 27 LEU MD2 . . 4.850 3.391 3.093 3.777 . 0 0 "[ . 1 . 2]" 1
592 1 5 TYR HB3 1 27 LEU MD2 . . 5.120 3.814 3.471 4.048 . 0 0 "[ . 1 . 2]" 1
593 1 28 LEU HA 1 31 CYS H . . 4.340 3.389 3.317 3.500 . 0 0 "[ . 1 . 2]" 1
594 1 28 LEU HA 1 28 LEU MD1 . . 3.990 3.795 3.781 3.804 . 0 0 "[ . 1 . 2]" 1
595 1 16 ARG HA 1 16 ARG HG3 . . 3.950 2.575 2.400 2.987 . 0 0 "[ . 1 . 2]" 1
596 1 16 ARG HA 1 19 ILE MG . . 4.590 4.394 4.276 4.547 . 0 0 "[ . 1 . 2]" 1
597 1 28 LEU HG 1 29 ALA H . . 4.740 4.175 4.132 4.213 . 0 0 "[ . 1 . 2]" 1
598 1 25 ILE HA 1 28 LEU MD1 . . 3.140 3.525 3.439 3.656 0.516 10 1 "[ . + . 2]" 1
599 1 28 LEU HB2 1 28 LEU MD1 . . 3.150 2.327 2.277 2.423 . 0 0 "[ . 1 . 2]" 1
600 1 28 LEU HB3 1 28 LEU MD1 . . 3.140 2.384 2.285 2.432 . 0 0 "[ . 1 . 2]" 1
601 1 28 LEU HB3 1 28 LEU MD2 . . 3.260 2.268 2.254 2.290 . 0 0 "[ . 1 . 2]" 1
602 1 28 LEU HB2 1 28 LEU MD2 . . 3.450 3.198 3.196 3.200 . 0 0 "[ . 1 . 2]" 1
603 1 19 ILE HA 1 28 LEU MD2 . . 2.860 2.214 2.172 2.233 . 0 0 "[ . 1 . 2]" 1
604 1 28 LEU HA 1 28 LEU MD2 . . 3.020 2.071 2.044 2.091 . 0 0 "[ . 1 . 2]" 1
605 1 22 SER HB3 1 28 LEU MD2 . . 4.280 3.808 3.680 3.882 . 0 0 "[ . 1 . 2]" 1
606 1 29 ALA H 1 29 ALA MB . . 2.800 2.224 2.207 2.235 . 0 0 "[ . 1 . 2]" 1
607 1 28 LEU HB2 1 29 ALA MB . . 4.010 3.856 3.799 3.915 . 0 0 "[ . 1 . 2]" 1
608 1 29 ALA MB 1 30 ALA HA . . 4.450 3.859 3.833 3.880 . 0 0 "[ . 1 . 2]" 1
609 1 7 LEU HG 1 30 ALA MB . . 4.120 3.636 3.360 3.837 . 0 0 "[ . 1 . 2]" 1
610 1 15 LEU MD1 1 31 CYS HA . . 4.530 4.691 4.405 4.834 0.304 18 0 "[ . 1 . 2]" 1
611 1 31 CYS HA 1 35 PHE H . . 4.670 4.101 3.805 4.380 . 0 0 "[ . 1 . 2]" 1
612 1 32 ARG H 1 32 ARG HD2 . . 4.980 4.183 2.163 4.628 . 0 0 "[ . 1 . 2]" 1
613 1 34 GLU HA 1 37 ARG HD3 . . 4.660 3.233 2.336 4.246 . 0 0 "[ . 1 . 2]" 1
614 1 34 GLU HA 1 37 ARG HD2 . . 4.660 3.265 2.350 4.384 . 0 0 "[ . 1 . 2]" 1
615 1 15 LEU MD2 1 34 GLU HB2 . . 5.120 3.054 2.308 4.645 . 0 0 "[ . 1 . 2]" 1
616 1 34 GLU HG3 1 38 ARG HE . . 5.090 4.852 3.884 5.317 0.227 9 0 "[ . 1 . 2]" 1
617 1 35 PHE HA 1 38 ARG HD2 . . 4.640 4.922 4.686 5.194 0.554 9 2 "[ .- +1 . 2]" 1
618 1 15 LEU MD2 1 35 PHE HA . . 5.500 4.679 4.435 5.057 . 0 0 "[ . 1 . 2]" 1
619 1 35 PHE H 1 35 PHE HB3 . . 3.580 2.777 2.691 2.819 . 0 0 "[ . 1 . 2]" 1
620 1 32 ARG HA 1 35 PHE HB2 . . 4.110 2.849 2.633 3.207 . 0 0 "[ . 1 . 2]" 1
621 1 36 HIS HA 1 39 LEU HB3 . . 4.800 4.765 4.440 5.075 0.275 20 0 "[ . 1 . 2]" 1
622 1 35 PHE HB3 1 36 HIS HA . . 4.610 4.086 4.010 4.159 . 0 0 "[ . 1 . 2]" 1
623 1 37 ARG HA 1 39 LEU H . . 4.820 4.251 3.959 4.728 . 0 0 "[ . 1 . 2]" 1
624 1 38 ARG H 1 38 ARG HG2 . . 4.240 1.822 1.719 2.029 . 0 0 "[ . 1 . 2]" 1
625 1 35 PHE HA 1 38 ARG HD3 . . 4.640 4.762 4.383 5.401 0.761 13 4 "[ . - *+ . * 2]" 1
626 1 15 LEU MD1 1 38 ARG HD2 . . 4.910 3.995 2.953 4.603 . 0 0 "[ . 1 . 2]" 1
627 1 36 HIS HA 1 39 LEU HG . . 4.560 4.280 2.340 5.420 0.860 12 11 "[ *** ** 1*+* .-* *]" 1
628 1 18 THR HA 1 21 THR HB . . 5.380 4.381 4.222 4.516 . 0 0 "[ . 1 . 2]" 1
629 1 19 ILE HA 1 19 ILE MD . . 4.330 3.831 3.820 3.844 . 0 0 "[ . 1 . 2]" 1
630 1 18 THR HA 1 22 SER HB2 . . 4.420 3.280 3.029 3.549 . 0 0 "[ . 1 . 2]" 1
631 1 19 ILE HA 1 28 LEU HG . . 4.420 4.711 4.703 4.720 0.300 17 0 "[ . 1 . 2]" 1
632 1 18 THR H 1 19 ILE HA . . 5.500 5.399 5.366 5.445 . 0 0 "[ . 1 . 2]" 1
633 1 19 ILE MD 1 31 CYS HB3 . . 3.970 2.484 2.304 2.742 . 0 0 "[ . 1 . 2]" 1
634 1 19 ILE MD 1 31 CYS HB2 . . 3.970 3.685 3.521 3.855 . 0 0 "[ . 1 . 2]" 1
635 1 15 LEU HA 1 18 THR HB . . 4.270 3.093 2.913 3.352 . 0 0 "[ . 1 . 2]" 1
636 1 10 TRP HZ3 1 18 THR HB . . 4.270 3.631 3.356 3.889 . 0 0 "[ . 1 . 2]" 1
637 1 16 ARG H 1 16 ARG QD . . 4.360 4.074 3.979 4.441 0.081 12 0 "[ . 1 . 2]" 1
638 1 15 LEU HA 1 15 LEU MD1 . . 4.710 3.854 3.813 3.870 . 0 0 "[ . 1 . 2]" 1
639 1 15 LEU HB3 1 35 PHE QD . . 4.460 2.941 2.400 3.513 . 0 0 "[ . 1 . 2]" 1
640 1 7 LEU MD2 1 15 LEU MD2 . . 4.090 4.007 3.923 4.102 0.012 14 0 "[ . 1 . 2]" 1
641 1 7 LEU MD1 1 15 LEU MD2 . . 3.480 3.308 3.128 3.492 0.012 1 0 "[ . 1 . 2]" 1
642 1 10 TRP HB3 1 15 LEU MD2 . . 4.120 2.284 2.227 2.374 . 0 0 "[ . 1 . 2]" 1
643 1 10 TRP HB2 1 15 LEU MD2 . . 4.510 2.465 2.426 2.512 . 0 0 "[ . 1 . 2]" 1
644 1 7 LEU MD1 1 15 LEU MD1 . . 4.970 4.895 4.561 5.174 0.204 1 0 "[ . 1 . 2]" 1
645 1 13 ALA MB 1 14 GLU HA . . 4.500 3.805 3.749 3.877 . 0 0 "[ . 1 . 2]" 1
646 1 14 GLU HA 1 18 THR H . . 4.730 3.485 3.419 3.538 . 0 0 "[ . 1 . 2]" 1
647 1 13 ALA MB 1 14 GLU HB2 . . 4.680 4.448 4.381 4.498 . 0 0 "[ . 1 . 2]" 1
648 1 11 LYS H 1 14 GLU HG3 . . 5.380 3.471 3.214 4.871 . 0 0 "[ . 1 . 2]" 1
649 1 11 LYS H 1 14 GLU HG2 . . 5.380 4.046 3.513 4.897 . 0 0 "[ . 1 . 2]" 1
650 1 13 ALA MB 1 14 GLU HG3 . . 4.920 4.611 3.231 4.782 . 0 0 "[ . 1 . 2]" 1
651 1 13 ALA MB 1 14 GLU HG2 . . 4.920 3.331 3.099 4.709 . 0 0 "[ . 1 . 2]" 1
652 1 12 TYR HA 1 15 LEU MD2 . . 5.390 4.875 4.799 4.992 . 0 0 "[ . 1 . 2]" 1
653 1 12 TYR HA 1 15 LEU HB3 . . 4.860 4.539 4.424 4.723 . 0 0 "[ . 1 . 2]" 1
654 1 12 TYR HA 1 15 LEU HG . . 4.950 3.836 3.662 4.085 . 0 0 "[ . 1 . 2]" 1
655 1 12 TYR HA 1 12 TYR QE . . 4.810 4.583 4.493 4.680 . 0 0 "[ . 1 . 2]" 1
656 1 12 TYR HA 1 14 GLU H . . 4.750 4.564 4.273 4.759 0.009 9 0 "[ . 1 . 2]" 1
657 1 12 TYR HA 1 15 LEU HB2 . . 4.340 2.944 2.812 3.156 . 0 0 "[ . 1 . 2]" 1
658 1 12 TYR HA 1 12 TYR QD . . 3.800 2.882 2.593 3.037 . 0 0 "[ . 1 . 2]" 1
659 1 12 TYR HA 1 15 LEU H . . 4.430 3.710 3.550 3.883 . 0 0 "[ . 1 . 2]" 1
660 1 11 LYS HA 1 12 TYR HB2 . . 5.040 4.572 4.440 4.651 . 0 0 "[ . 1 . 2]" 1
661 1 10 TRP HA 1 14 GLU HB2 . . 4.560 4.303 4.150 4.488 . 0 0 "[ . 1 . 2]" 1
662 1 10 TRP HB2 1 15 LEU MD1 . . 5.500 2.738 2.585 2.928 . 0 0 "[ . 1 . 2]" 1
663 1 7 LEU HA 1 9 LYS H . . 4.610 3.344 3.217 3.547 . 0 0 "[ . 1 . 2]" 1
664 1 27 LEU HB2 1 27 LEU MD1 . . 3.430 2.260 2.245 2.335 . 0 0 "[ . 1 . 2]" 1
665 1 7 LEU MD1 1 34 GLU HB3 . . 4.660 4.194 2.542 4.668 0.008 11 0 "[ . 1 . 2]" 1
666 1 7 LEU MD1 1 34 GLU HB2 . . 4.660 3.997 3.550 4.648 . 0 0 "[ . 1 . 2]" 1
667 1 5 TYR HB2 1 7 LEU MD1 . . 4.860 3.824 3.364 4.343 . 0 0 "[ . 1 . 2]" 1
668 1 5 TYR HB3 1 7 LEU MD1 . . 5.500 4.954 4.543 5.319 . 0 0 "[ . 1 . 2]" 1
669 1 7 LEU MD1 1 31 CYS HA . . 3.350 2.993 2.753 3.150 . 0 0 "[ . 1 . 2]" 1
670 1 7 LEU MD1 1 30 ALA HA . . 4.610 3.576 3.386 3.767 . 0 0 "[ . 1 . 2]" 1
671 1 5 TYR QD 1 7 LEU MD1 . . 5.030 4.542 3.962 5.039 0.009 3 0 "[ . 1 . 2]" 1
672 1 5 TYR HA 1 7 LEU MD2 . . 4.810 4.468 4.293 4.706 . 0 0 "[ . 1 . 2]" 1
673 1 7 LEU MD2 1 10 TRP HD1 . . 4.350 3.504 3.418 3.570 . 0 0 "[ . 1 . 2]" 1
674 1 6 ASP HA 1 7 LEU HG . . 4.390 3.601 3.572 3.645 . 0 0 "[ . 1 . 2]" 1
675 1 2 THR HB 1 3 LYS H . . 4.260 3.478 1.796 4.291 0.031 4 0 "[ . 1 . 2]" 1
676 1 34 GLU HG2 1 38 ARG HE . . 5.090 5.413 4.621 5.532 0.442 11 0 "[ . 1 . 2]" 1
677 1 35 PHE QD 1 39 LEU MD1 . . 5.310 2.792 2.219 3.520 . 0 0 "[ . 1 . 2]" 1
678 1 21 THR H 1 22 SER HB3 . . 5.090 4.565 4.510 4.605 . 0 0 "[ . 1 . 2]" 1
679 1 19 ILE MD 1 35 PHE HB2 . . 4.470 3.538 3.208 3.987 . 0 0 "[ . 1 . 2]" 1
680 1 7 LEU MD1 1 10 TRP HE3 . . 5.500 5.511 5.501 5.522 0.022 15 0 "[ . 1 . 2]" 1
681 1 16 ARG HG3 1 35 PHE QE . . 5.500 4.934 4.507 5.198 . 0 0 "[ . 1 . 2]" 1
682 1 12 TYR HB3 1 13 ALA HA . . 4.600 4.306 4.140 4.399 . 0 0 "[ . 1 . 2]" 1
683 1 13 ALA HA 1 15 LEU H . . 4.890 4.552 4.351 4.789 . 0 0 "[ . 1 . 2]" 1
684 1 11 LYS HA 1 11 LYS HD3 . . 4.550 3.653 2.320 4.557 0.007 17 0 "[ . 1 . 2]" 1
685 1 4 LYS HB2 1 5 TYR QD . . 5.500 4.758 3.685 5.393 . 0 0 "[ . 1 . 2]" 1
686 1 4 LYS HB3 1 5 TYR QD . . 5.500 4.434 3.430 5.487 . 0 0 "[ . 1 . 2]" 1
687 1 3 LYS H 1 3 LYS HG3 . . 5.050 4.279 2.399 5.054 0.004 18 0 "[ . 1 . 2]" 1
688 1 40 LYS H 1 40 LYS QD . . 5.060 4.169 3.272 4.532 . 0 0 "[ . 1 . 2]" 1
689 1 40 LYS QD 1 41 VAL H . . 5.500 4.435 3.348 5.573 0.073 16 0 "[ . 1 . 2]" 1
690 1 25 ILE MD 1 26 GLU H . . 4.730 4.732 4.291 4.995 0.265 17 0 "[ . 1 . 2]" 1
691 1 26 GLU HB2 1 27 LEU HA . . 4.950 4.046 3.987 4.150 . 0 0 "[ . 1 . 2]" 1
692 1 26 GLU HB2 1 27 LEU HG . . 4.990 3.259 3.079 3.420 . 0 0 "[ . 1 . 2]" 1
693 1 27 LEU MD1 1 28 LEU H . . 4.720 4.389 4.343 4.436 . 0 0 "[ . 1 . 2]" 1
694 1 15 LEU MD1 1 35 PHE HA . . 4.160 3.163 2.760 3.598 . 0 0 "[ . 1 . 2]" 1
695 1 42 TYR HB3 1 43 HIS H . . 4.760 4.274 2.050 4.671 . 0 0 "[ . 1 . 2]" 1
696 1 4 LYS HA 1 5 TYR QD . . 4.820 3.394 2.866 4.020 . 0 0 "[ . 1 . 2]" 1
697 1 4 LYS HB2 1 5 TYR QE . . 5.500 5.847 5.194 6.455 0.955 5 6 "[ *+* * *- . 2]" 1
698 1 4 LYS HB3 1 5 TYR QE . . 5.500 5.448 4.866 6.145 0.645 3 1 "[ + . 1 . 2]" 1
699 1 4 LYS QD 1 5 TYR QE . . 5.500 6.083 4.590 6.814 1.314 3 13 "[ *+ . *** **-*****2]" 1
700 1 3 LYS H 1 3 LYS QG . . 4.220 3.775 2.122 4.235 0.015 18 0 "[ . 1 . 2]" 1
701 1 3 LYS HA 1 3 LYS QG . . 3.590 2.407 2.232 3.302 . 0 0 "[ . 1 . 2]" 1
702 1 3 LYS QG 1 4 LYS H . . 4.410 3.463 2.699 4.178 . 0 0 "[ . 1 . 2]" 1
703 1 4 LYS H 1 4 LYS QB . . 3.090 2.814 2.272 3.329 0.239 7 0 "[ . 1 . 2]" 1
704 1 4 LYS H 1 4 LYS QG . . 3.680 2.602 2.046 3.409 . 0 0 "[ . 1 . 2]" 1
705 1 4 LYS HA 1 4 LYS QG . . 3.590 2.814 2.299 3.401 . 0 0 "[ . 1 . 2]" 1
706 1 4 LYS QB 1 5 TYR H . . 3.390 1.828 1.726 1.942 . 0 0 "[ . 1 . 2]" 1
707 1 4 LYS QG 1 5 TYR H . . 4.100 3.520 3.035 3.922 . 0 0 "[ . 1 . 2]" 1
708 1 5 TYR QE 1 26 GLU QG . . 5.020 3.926 3.177 4.302 . 0 0 "[ . 1 . 2]" 1
709 1 6 ASP H 1 6 ASP QB . . 3.530 2.597 2.317 2.915 . 0 0 "[ . 1 . 2]" 1
710 1 6 ASP QB 1 7 LEU H . . 4.070 3.652 3.502 3.921 . 0 0 "[ . 1 . 2]" 1
711 1 7 LEU H 1 7 LEU QB . . 3.510 2.691 2.660 2.726 . 0 0 "[ . 1 . 2]" 1
712 1 7 LEU QB 1 8 SER H . . 4.100 3.862 3.807 3.878 . 0 0 "[ . 1 . 2]" 1
713 1 7 LEU QB 1 8 SER HA . . 5.080 4.539 4.467 4.605 . 0 0 "[ . 1 . 2]" 1
714 1 7 LEU QB 1 34 GLU QB . . 4.270 3.961 3.205 4.166 . 0 0 "[ . 1 . 2]" 1
715 1 7 LEU QB 1 34 GLU QG . . 4.460 2.865 2.380 4.270 . 0 0 "[ . 1 . 2]" 1
716 1 7 LEU MD1 1 34 GLU QB . . 4.010 3.532 2.494 3.945 . 0 0 "[ . 1 . 2]" 1
717 1 7 LEU MD1 1 34 GLU QG . . 4.750 2.489 2.097 3.196 . 0 0 "[ . 1 . 2]" 1
718 1 8 SER H 1 8 SER QB . . 2.990 2.434 2.219 2.759 . 0 0 "[ . 1 . 2]" 1
719 1 8 SER QB 1 9 LYS H . . 4.080 2.745 2.478 3.409 . 0 0 "[ . 1 . 2]" 1
720 1 9 LYS H 1 9 LYS QB . . 3.400 3.029 2.609 3.313 . 0 0 "[ . 1 . 2]" 1
721 1 9 LYS H 1 9 LYS QG . . 3.690 2.659 2.196 3.536 . 0 0 "[ . 1 . 2]" 1
722 1 9 LYS HA 1 9 LYS QG . . 3.410 3.008 2.236 3.369 . 0 0 "[ . 1 . 2]" 1
723 1 9 LYS QB 1 9 LYS QD . . 3.420 2.185 2.114 2.339 . 0 0 "[ . 1 . 2]" 1
724 1 9 LYS QG 1 10 TRP H . . 5.040 4.249 3.706 4.530 . 0 0 "[ . 1 . 2]" 1
725 1 11 LYS H 1 11 LYS QB . . 3.410 2.507 2.340 2.692 . 0 0 "[ . 1 . 2]" 1
726 1 11 LYS H 1 11 LYS QG . . 3.610 3.007 2.102 3.590 . 0 0 "[ . 1 . 2]" 1
727 1 11 LYS H 1 11 LYS QD . . 4.230 2.629 2.038 3.436 . 0 0 "[ . 1 . 2]" 1
728 1 11 LYS HA 1 11 LYS QG . . 3.570 2.548 2.225 3.146 . 0 0 "[ . 1 . 2]" 1
729 1 11 LYS QB 1 12 TYR H . . 3.940 2.903 2.793 2.973 . 0 0 "[ . 1 . 2]" 1
730 1 11 LYS QB 1 13 ALA H . . 3.450 2.605 2.451 2.759 . 0 0 "[ . 1 . 2]" 1
731 1 11 LYS QB 1 13 ALA MB . . 3.640 2.974 2.901 3.093 . 0 0 "[ . 1 . 2]" 1
732 1 11 LYS QB 1 14 GLU H . . 3.290 2.228 1.902 2.418 . 0 0 "[ . 1 . 2]" 1
733 1 11 LYS QB 1 14 GLU QG . . 3.560 2.218 2.086 2.568 . 0 0 "[ . 1 . 2]" 1
734 1 13 ALA HA 1 16 ARG QB . . 3.420 2.953 2.787 3.131 . 0 0 "[ . 1 . 2]" 1
735 1 14 GLU H 1 14 GLU QG . . 3.520 2.382 2.209 3.379 . 0 0 "[ . 1 . 2]" 1
736 1 14 GLU HA 1 14 GLU QG . . 3.380 2.630 2.313 2.700 . 0 0 "[ . 1 . 2]" 1
737 1 14 GLU HA 1 17 ASP QB . . 3.440 2.352 2.292 2.478 . 0 0 "[ . 1 . 2]" 1
738 1 15 LEU H 1 16 ARG QB . . 4.940 4.527 4.463 4.606 . 0 0 "[ . 1 . 2]" 1
739 1 15 LEU MD1 1 34 GLU QG . . 3.940 3.551 2.970 3.920 . 0 0 "[ . 1 . 2]" 1
740 1 15 LEU MD1 1 38 ARG QD . . 4.190 3.710 2.868 4.160 . 0 0 "[ . 1 . 2]" 1
741 1 15 LEU MD2 1 31 CYS QB . . 4.860 3.490 3.250 3.708 . 0 0 "[ . 1 . 2]" 1
742 1 15 LEU MD2 1 34 GLU QB . . 4.430 2.876 2.232 4.031 . 0 0 "[ . 1 . 2]" 1
743 1 15 LEU MD2 1 34 GLU QG . . 3.950 2.840 2.343 3.239 . 0 0 "[ . 1 . 2]" 1
744 1 15 LEU MD2 1 38 ARG QD . . 5.340 5.679 5.070 6.114 0.774 7 4 "[ - + 1* . *2]" 1
745 1 16 ARG H 1 17 ASP QB . . 4.930 4.384 4.305 4.526 . 0 0 "[ . 1 . 2]" 1
746 1 16 ARG QB 1 16 ARG QD . . 3.120 2.190 2.105 2.243 . 0 0 "[ . 1 . 2]" 1
747 1 16 ARG QB 1 17 ASP H . . 3.040 2.646 2.323 2.779 . 0 0 "[ . 1 . 2]" 1
748 1 16 ARG QB 1 18 THR H . . 5.280 4.915 4.757 5.028 . 0 0 "[ . 1 . 2]" 1
749 1 16 ARG QB 1 35 PHE QE . . 4.590 2.838 2.328 3.251 . 0 0 "[ . 1 . 2]" 1
750 1 16 ARG QD 1 17 ASP H . . 5.340 4.984 4.694 5.134 . 0 0 "[ . 1 . 2]" 1
751 1 16 ARG QD 1 19 ILE MG . . 5.340 4.709 4.004 5.543 0.203 12 0 "[ . 1 . 2]" 1
752 1 16 ARG QD 1 35 PHE QE . . 4.250 2.552 2.216 3.841 . 0 0 "[ . 1 . 2]" 1
753 1 17 ASP H 1 17 ASP QB . . 2.900 2.265 2.245 2.292 . 0 0 "[ . 1 . 2]" 1
754 1 17 ASP QB 1 18 THR H . . 3.360 2.425 2.340 2.487 . 0 0 "[ . 1 . 2]" 1
755 1 19 ILE MG 1 32 ARG QD . . 4.290 4.144 3.562 4.258 . 0 0 "[ . 1 . 2]" 1
756 1 19 ILE HG12 1 31 CYS QB . . 4.070 2.871 2.659 3.025 . 0 0 "[ . 1 . 2]" 1
757 1 19 ILE MD 1 31 CYS QB . . 3.300 2.446 2.276 2.687 . 0 0 "[ . 1 . 2]" 1
758 1 19 ILE MD 1 32 ARG QG . . 4.020 2.836 2.408 3.745 . 0 0 "[ . 1 . 2]" 1
759 1 22 SER HA 1 23 CYS QB . . 4.420 3.909 3.845 4.104 . 0 0 "[ . 1 . 2]" 1
760 1 23 CYS H 1 23 CYS QB . . 3.370 2.884 2.781 3.201 . 0 0 "[ . 1 . 2]" 1
761 1 23 CYS QB 1 24 ASP H . . 3.830 3.689 3.283 3.801 . 0 0 "[ . 1 . 2]" 1
762 1 24 ASP HA 1 25 ILE QG . . 4.740 3.465 3.408 3.552 . 0 0 "[ . 1 . 2]" 1
763 1 25 ILE HA 1 25 ILE QG . . 3.240 2.705 2.436 3.115 . 0 0 "[ . 1 . 2]" 1
764 1 25 ILE QG 1 25 ILE MG . . 3.020 2.272 2.208 2.456 . 0 0 "[ . 1 . 2]" 1
765 1 25 ILE MG 1 26 GLU QG . . 4.700 3.864 3.584 4.312 . 0 0 "[ . 1 . 2]" 1
766 1 25 ILE QG 1 26 GLU H . . 4.060 4.125 4.026 4.193 0.133 3 0 "[ . 1 . 2]" 1
767 1 26 GLU H 1 26 GLU QG . . 3.270 2.253 2.074 2.400 . 0 0 "[ . 1 . 2]" 1
768 1 26 GLU QG 1 27 LEU H . . 4.040 3.628 3.541 3.784 . 0 0 "[ . 1 . 2]" 1
769 1 28 LEU HA 1 31 CYS QB . . 3.770 2.650 2.582 2.737 . 0 0 "[ . 1 . 2]" 1
770 1 29 ALA HA 1 32 ARG QB . . 3.570 2.871 2.679 3.051 . 0 0 "[ . 1 . 2]" 1
771 1 29 ALA HA 1 32 ARG QD . . 4.190 2.973 2.580 3.784 . 0 0 "[ . 1 . 2]" 1
772 1 30 ALA H 1 31 CYS QB . . 4.840 4.247 4.207 4.284 . 0 0 "[ . 1 . 2]" 1
773 1 30 ALA H 1 32 ARG QB . . 5.340 5.019 4.852 5.221 . 0 0 "[ . 1 . 2]" 1
774 1 30 ALA H 1 33 GLU QG . . 5.170 5.003 4.751 5.233 0.063 20 0 "[ . 1 . 2]" 1
775 1 30 ALA HA 1 33 GLU QG . . 4.150 3.318 2.832 3.916 . 0 0 "[ . 1 . 2]" 1
776 1 30 ALA MB 1 31 CYS QB . . 5.340 3.761 3.689 3.823 . 0 0 "[ . 1 . 2]" 1
777 1 30 ALA MB 1 33 GLU QG . . 5.340 4.615 4.181 5.110 . 0 0 "[ . 1 . 2]" 1
778 1 31 CYS H 1 31 CYS QB . . 3.200 2.251 2.229 2.265 . 0 0 "[ . 1 . 2]" 1
779 1 31 CYS H 1 32 ARG QB . . 4.880 4.466 4.282 4.594 . 0 0 "[ . 1 . 2]" 1
780 1 31 CYS HA 1 34 GLU QB . . 4.170 3.576 2.897 4.294 0.124 1 0 "[ . 1 . 2]" 1
781 1 31 CYS HA 1 34 GLU QG . . 5.090 3.098 2.262 4.223 . 0 0 "[ . 1 . 2]" 1
782 1 31 CYS QB 1 32 ARG H . . 3.410 2.332 2.278 2.519 . 0 0 "[ . 1 . 2]" 1
783 1 31 CYS QB 1 32 ARG QB . . 4.560 4.301 4.067 4.430 . 0 0 "[ . 1 . 2]" 1
784 1 32 ARG H 1 32 ARG QB . . 3.020 2.357 2.157 2.436 . 0 0 "[ . 1 . 2]" 1
785 1 32 ARG H 1 32 ARG QG . . 3.630 2.369 2.083 3.539 . 0 0 "[ . 1 . 2]" 1
786 1 32 ARG H 1 32 ARG QD . . 4.300 3.399 2.109 3.838 . 0 0 "[ . 1 . 2]" 1
787 1 32 ARG QB 1 32 ARG QD . . 2.930 2.319 2.124 2.512 . 0 0 "[ . 1 . 2]" 1
788 1 32 ARG QB 1 33 GLU H . . 3.320 2.754 2.588 2.853 . 0 0 "[ . 1 . 2]" 1
789 1 32 ARG QG 1 33 GLU H . . 5.190 4.267 4.158 4.638 . 0 0 "[ . 1 . 2]" 1
790 1 32 ARG QD 1 33 GLU H . . 5.340 4.880 4.255 5.106 . 0 0 "[ . 1 . 2]" 1
791 1 33 GLU H 1 33 GLU QG . . 3.450 2.472 2.401 2.637 . 0 0 "[ . 1 . 2]" 1
792 1 33 GLU H 1 34 GLU QG . . 5.340 4.300 3.741 4.844 . 0 0 "[ . 1 . 2]" 1
793 1 33 GLU HA 1 33 GLU QG . . 3.480 2.419 2.252 2.611 . 0 0 "[ . 1 . 2]" 1
794 1 33 GLU HA 1 36 HIS QB . . 3.690 3.355 3.130 3.476 . 0 0 "[ . 1 . 2]" 1
795 1 34 GLU H 1 34 GLU QB . . 3.170 2.480 2.235 2.731 . 0 0 "[ . 1 . 2]" 1
796 1 34 GLU H 1 34 GLU QG . . 4.120 2.175 1.778 2.659 . 0 0 "[ . 1 . 2]" 1
797 1 34 GLU HA 1 37 ARG QB . . 3.730 2.940 2.476 3.503 . 0 0 "[ . 1 . 2]" 1
798 1 34 GLU QB 1 35 PHE H . . 3.640 2.758 2.379 3.531 . 0 0 "[ . 1 . 2]" 1
799 1 34 GLU QB 1 35 PHE HA . . 4.870 3.982 3.740 4.695 . 0 0 "[ . 1 . 2]" 1
800 1 34 GLU QB 1 38 ARG QD . . 4.080 4.515 3.996 5.806 1.726 19 7 "[* . *- * . *+*]" 1
801 1 35 PHE H 1 36 HIS QB . . 4.810 4.669 4.379 4.880 0.070 15 0 "[ . 1 . 2]" 1
802 1 35 PHE HA 1 38 ARG QB . . 4.170 3.394 2.643 3.750 . 0 0 "[ . 1 . 2]" 1
803 1 35 PHE HA 1 38 ARG QG . . 4.600 2.240 2.090 2.501 . 0 0 "[ . 1 . 2]" 1
804 1 35 PHE HA 1 38 ARG QD . . 3.920 4.287 4.117 4.591 0.671 18 2 "[ . 1 - . + 2]" 1
805 1 35 PHE HB2 1 39 LEU QD . . 5.440 5.060 4.602 5.251 . 0 0 "[ . 1 . 2]" 1
806 1 35 PHE HB3 1 39 LEU QD . . 4.950 4.250 3.917 4.510 . 0 0 "[ . 1 . 2]" 1
807 1 35 PHE QD 1 39 LEU QD . . 4.150 2.643 2.204 3.202 . 0 0 "[ . 1 . 2]" 1
808 1 35 PHE QE 1 39 LEU QD . . 4.400 2.313 2.137 2.846 . 0 0 "[ . 1 . 2]" 1
809 1 36 HIS H 1 36 HIS QB . . 2.920 2.301 2.146 2.447 . 0 0 "[ . 1 . 2]" 1
810 1 36 HIS H 1 37 ARG QB . . 4.730 4.652 4.473 4.904 0.174 6 0 "[ . 1 . 2]" 1
811 1 36 HIS H 1 39 LEU QD . . 4.890 4.318 3.966 4.521 . 0 0 "[ . 1 . 2]" 1
812 1 36 HIS HA 1 39 LEU QD . . 3.880 2.554 2.227 2.807 . 0 0 "[ . 1 . 2]" 1
813 1 36 HIS QB 1 37 ARG H . . 3.430 2.669 2.516 2.827 . 0 0 "[ . 1 . 2]" 1
814 1 36 HIS QB 1 37 ARG HA . . 4.680 3.913 3.885 3.961 . 0 0 "[ . 1 . 2]" 1
815 1 36 HIS QB 1 38 ARG H . . 5.340 4.633 4.499 4.913 . 0 0 "[ . 1 . 2]" 1
816 1 37 ARG H 1 37 ARG QB . . 2.940 2.433 2.292 2.602 . 0 0 "[ . 1 . 2]" 1
817 1 37 ARG H 1 37 ARG QG . . 3.570 2.168 1.858 2.514 . 0 0 "[ . 1 . 2]" 1
818 1 37 ARG H 1 37 ARG QD . . 5.340 3.794 3.523 4.013 . 0 0 "[ . 1 . 2]" 1
819 1 37 ARG HA 1 37 ARG QG . . 3.140 2.337 2.253 2.493 . 0 0 "[ . 1 . 2]" 1
820 1 37 ARG HA 1 37 ARG QD . . 4.410 4.055 3.905 4.207 . 0 0 "[ . 1 . 2]" 1
821 1 37 ARG QB 1 37 ARG QD . . 3.160 2.267 2.116 2.502 . 0 0 "[ . 1 . 2]" 1
822 1 37 ARG QB 1 37 ARG HE . . 4.450 2.833 1.778 3.971 . 0 0 "[ . 1 . 2]" 1
823 1 37 ARG QB 1 38 ARG H . . 3.110 2.747 2.487 2.938 . 0 0 "[ . 1 . 2]" 1
824 1 37 ARG QD 1 38 ARG H . . 5.340 5.010 4.606 5.338 . 0 0 "[ . 1 . 2]" 1
825 1 38 ARG H 1 38 ARG QB . . 3.290 2.638 2.498 2.727 . 0 0 "[ . 1 . 2]" 1
826 1 38 ARG H 1 38 ARG QG . . 3.430 1.812 1.714 2.009 . 0 0 "[ . 1 . 2]" 1
827 1 38 ARG H 1 38 ARG QD . . 4.460 2.904 2.349 3.856 . 0 0 "[ . 1 . 2]" 1
828 1 38 ARG H 1 39 LEU QD . . 5.350 3.747 3.272 4.058 . 0 0 "[ . 1 . 2]" 1
829 1 38 ARG H 1 41 VAL QG . . 5.440 4.830 4.076 5.312 . 0 0 "[ . 1 . 2]" 1
830 1 38 ARG HA 1 38 ARG QG . . 3.560 3.006 2.572 3.171 . 0 0 "[ . 1 . 2]" 1
831 1 38 ARG HA 1 41 VAL QG . . 4.000 3.117 2.215 3.768 . 0 0 "[ . 1 . 2]" 1
832 1 38 ARG QB 1 38 ARG QD . . 3.230 2.295 2.148 2.368 . 0 0 "[ . 1 . 2]" 1
833 1 38 ARG QB 1 39 LEU HA . . 4.850 3.853 3.760 3.932 . 0 0 "[ . 1 . 2]" 1
834 1 38 ARG HE 1 38 ARG QG . . 3.470 2.371 2.205 2.842 . 0 0 "[ . 1 . 2]" 1
835 1 38 ARG QD 1 39 LEU H . . 5.340 4.617 4.368 5.084 . 0 0 "[ . 1 . 2]" 1
836 1 39 LEU H 1 39 LEU QD . . 3.650 2.141 1.694 2.491 . 0 0 "[ . 1 . 2]" 1
837 1 39 LEU HA 1 39 LEU QD . . 2.860 2.274 2.084 2.556 . 0 0 "[ . 1 . 2]" 1
838 1 39 LEU QD 1 40 LYS H . . 4.920 3.846 3.680 4.006 . 0 0 "[ . 1 . 2]" 1
839 1 40 LYS H 1 40 LYS QG . . 4.130 3.447 2.140 4.066 . 0 0 "[ . 1 . 2]" 1
840 1 40 LYS HA 1 40 LYS QG . . 3.670 2.428 2.224 3.357 . 0 0 "[ . 1 . 2]" 1
841 1 40 LYS QG 1 41 VAL H . . 5.330 3.690 2.158 4.833 . 0 0 "[ . 1 . 2]" 1
842 1 41 VAL H 1 41 VAL QG . . 3.100 2.057 1.757 2.442 . 0 0 "[ . 1 . 2]" 1
843 1 41 VAL HA 1 41 VAL QG . . 2.860 2.181 2.043 2.276 . 0 0 "[ . 1 . 2]" 1
844 1 41 VAL QG 1 42 TYR H . . 3.900 2.732 1.539 3.735 . 0 0 "[ . 1 . 2]" 1
845 1 41 VAL QG 1 42 TYR QD . . 4.430 3.846 2.275 4.585 0.155 3 0 "[ . 1 . 2]" 1
846 1 41 VAL QG 1 43 HIS H . . 4.860 3.651 1.951 4.860 0.000 2 0 "[ . 1 . 2]" 1
847 1 42 TYR H 1 42 TYR QB . . 3.380 2.851 2.184 3.373 . 0 0 "[ . 1 . 2]" 1
848 1 42 TYR QB 1 43 HIS H . . 4.180 3.757 1.826 4.032 . 0 0 "[ . 1 . 2]" 1
849 1 43 HIS H 1 43 HIS QB . . 3.320 2.600 2.222 3.263 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 39
_Distance_constraint_stats_list.Viol_count 454
_Distance_constraint_stats_list.Viol_total 4636.091
_Distance_constraint_stats_list.Viol_max 1.875
_Distance_constraint_stats_list.Viol_rms 0.3509
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2972
_Distance_constraint_stats_list.Viol_average_violations_only 0.5106
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 TYR 8.941 0.498 5 0 "[ . 1 . 2]"
1 13 ALA 0.155 0.155 3 0 "[ . 1 . 2]"
1 14 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LEU 13.757 0.504 12 1 "[ . 1 + . 2]"
1 16 ARG 14.853 0.498 5 0 "[ . 1 . 2]"
1 17 ASP 14.635 0.938 11 15 "[ ** .*****+-* .*****]"
1 18 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ILE 13.757 0.504 12 1 "[ . 1 + . 2]"
1 20 ASN 5.912 0.467 13 0 "[ . 1 . 2]"
1 21 THR 14.479 0.938 11 15 "[ ** .*****+-* .*****]"
1 24 ASP 17.404 0.678 14 13 "[* * * **1** +*** **]"
1 25 ILE 45.513 1.398 17 20 [********-*******+***]
1 26 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LEU 17.404 0.678 14 13 "[* * * **1** +*** **]"
1 29 ALA 66.769 1.398 17 20 [****-***********+***]
1 30 ALA 25.661 0.874 10 16 "[ ******* +******* -]"
1 31 CYS 0.110 0.066 4 0 "[ . 1 . 2]"
1 32 ARG 5.779 0.623 9 1 "[ . +1 . 2]"
1 33 GLU 48.857 1.126 1 20 [+********-**********]
1 34 GLU 37.846 0.874 10 18 "[******** +******* *-]"
1 35 PHE 0.110 0.066 4 0 "[ . 1 . 2]"
1 36 HIS 26.863 0.989 6 13 "[**- *+ *** * ** **]"
1 37 ARG 39.569 1.875 16 19 "[*********-** **+****]"
1 38 ARG 12.184 0.714 19 5 "[* . * 1 . * +-]"
1 40 LYS 21.084 0.989 6 12 "[**- *+ * * * ** **]"
1 41 VAL 11.968 1.875 16 12 "[ *****- 1** **+ *2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 11 LYS O 1 15 LEU H . . 2.000 1.829 1.763 1.936 . 0 0 "[ . 1 . 2]" 2
2 1 11 LYS O 1 15 LEU N . . 3.000 2.801 2.734 2.899 . 0 0 "[ . 1 . 2]" 2
3 1 12 TYR O 1 16 ARG H . . 2.000 2.248 1.948 2.498 0.498 5 0 "[ . 1 . 2]" 2
4 1 12 TYR O 1 16 ARG N . . 3.000 3.184 2.892 3.437 0.437 5 0 "[ . 1 . 2]" 2
5 1 13 ALA O 1 17 ASP H . . 2.000 1.803 1.675 2.155 0.155 3 0 "[ . 1 . 2]" 2
6 1 13 ALA O 1 17 ASP N . . 3.000 2.665 2.531 2.949 . 0 0 "[ . 1 . 2]" 2
7 1 14 GLU O 1 18 THR H . . 2.000 1.685 1.663 1.718 . 0 0 "[ . 1 . 2]" 2
8 1 14 GLU O 1 18 THR N . . 3.000 2.639 2.610 2.664 . 0 0 "[ . 1 . 2]" 2
9 1 15 LEU O 1 19 ILE H . . 2.000 2.390 2.278 2.504 0.504 12 1 "[ . 1 + . 2]" 2
10 1 15 LEU O 1 19 ILE N . . 3.000 3.298 3.222 3.385 0.385 12 0 "[ . 1 . 2]" 2
11 1 16 ARG O 1 20 ASN H . . 2.000 2.237 2.018 2.467 0.467 13 0 "[ . 1 . 2]" 2
12 1 16 ARG O 1 20 ASN N . . 3.000 3.022 2.750 3.252 0.252 13 0 "[ . 1 . 2]" 2
13 1 17 ASP O 1 21 THR H . . 2.000 2.724 2.260 2.938 0.938 11 15 "[ ** .*****+-* .*****]" 2
14 1 17 ASP O 1 21 THR N . . 3.000 2.837 2.571 2.958 . 0 0 "[ . 1 . 2]" 2
15 1 24 ASP O 1 28 LEU H . . 2.000 2.518 2.137 2.678 0.678 14 13 "[* * * **1** +-** **]" 2
16 1 24 ASP O 1 28 LEU N . . 3.000 3.351 2.991 3.506 0.506 14 1 "[ . 1 +. 2]" 2
17 1 25 ILE O 1 29 ALA H . . 2.000 3.235 3.025 3.398 1.398 17 20 [********-*******+***] 2
18 1 25 ILE O 1 29 ALA N . . 3.000 4.041 3.820 4.224 1.224 17 20 [********-*******+***] 2
19 1 26 GLU O 1 30 ALA H . . 2.000 1.768 1.676 1.879 . 0 0 "[ . 1 . 2]" 2
20 1 26 GLU O 1 30 ALA N . . 3.000 2.626 2.540 2.744 . 0 0 "[ . 1 . 2]" 2
21 1 27 LEU O 1 31 CYS H . . 2.000 1.642 1.595 1.695 . 0 0 "[ . 1 . 2]" 2
22 1 27 LEU O 1 31 CYS N . . 3.000 2.535 2.443 2.640 . 0 0 "[ . 1 . 2]" 2
23 1 28 LEU O 1 32 ARG H . . 2.000 1.848 1.784 1.904 . 0 0 "[ . 1 . 2]" 2
24 1 28 LEU O 1 32 ARG N . . 3.000 2.820 2.743 2.881 . 0 0 "[ . 1 . 2]" 2
25 1 29 ALA O 1 33 GLU H . . 2.000 2.620 2.410 2.767 0.767 17 17 "[ *******-*******+* 2]" 2
26 1 29 ALA O 1 33 GLU N . . 3.000 3.443 3.238 3.566 0.566 17 7 "[ **- ** 1 * . + 2]" 2
27 1 30 ALA O 1 34 GLU H . . 2.000 2.680 2.143 2.874 0.874 10 16 "[ ******* +******* -]" 2
28 1 30 ALA O 1 34 GLU N . . 3.000 3.603 3.109 3.763 0.763 7 16 "[ *****+* ******** -]" 2
29 1 31 CYS O 1 35 PHE H . . 2.000 1.881 1.692 2.066 0.066 4 0 "[ . 1 . 2]" 2
30 1 31 CYS O 1 35 PHE N . . 3.000 2.837 2.608 3.033 0.033 4 0 "[ . 1 . 2]" 2
31 1 32 ARG O 1 36 HIS H . . 2.000 2.201 1.950 2.623 0.623 9 1 "[ . +1 . 2]" 2
32 1 32 ARG O 1 36 HIS N . . 3.000 3.067 2.875 3.405 0.405 9 0 "[ . 1 . 2]" 2
33 1 33 GLU O 1 37 ARG H . . 2.000 2.766 2.467 3.126 1.126 1 19 "[+***-******* *******]" 2
34 1 33 GLU O 1 37 ARG N . . 3.000 3.614 3.350 3.939 0.939 1 16 "[+***.****- * ******]" 2
35 1 34 GLU O 1 38 ARG H . . 2.000 2.354 1.671 2.714 0.714 19 5 "[* . * 1 . * +-]" 2
36 1 34 GLU O 1 38 ARG N . . 3.000 3.202 2.627 3.463 0.463 19 0 "[ . 1 . 2]" 2
37 1 36 HIS O 1 40 LYS H . . 2.000 2.590 2.097 2.989 0.989 6 12 "[**- *+ * * * ** **]" 2
38 1 36 HIS O 1 40 LYS N . . 3.000 3.464 3.025 3.871 0.871 6 8 "[* *+ * * -* *2]" 2
39 1 37 ARG O 1 41 VAL N . . 3.000 3.549 2.405 4.875 1.875 16 12 "[ *****- 1** **+ *2]" 2
stop_
save_
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