Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570573 | 2mcd RC | 19436 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mcd
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 759
_Distance_constraint_stats_list.Viol_count 1377
_Distance_constraint_stats_list.Viol_total 2981.465
_Distance_constraint_stats_list.Viol_max 1.023
_Distance_constraint_stats_list.Viol_rms 0.0561
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0098
_Distance_constraint_stats_list.Viol_average_violations_only 0.1083
_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 25 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLU 0.647 0.113 8 0 "[ . 1 . 2]"
1 27 ASP 2.012 0.160 1 0 "[ . 1 . 2]"
1 28 GLU 2.592 0.160 1 0 "[ . 1 . 2]"
1 29 ILE 1.410 0.140 9 0 "[ . 1 . 2]"
1 30 ASN 0.051 0.050 4 0 "[ . 1 . 2]"
1 31 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 GLU 0.408 0.074 17 0 "[ . 1 . 2]"
1 37 GLN 0.501 0.083 14 0 "[ . 1 . 2]"
1 38 GLU 0.970 0.102 12 0 "[ . 1 . 2]"
1 39 ALA 0.892 0.107 1 0 "[ . 1 . 2]"
1 40 GLN 1.631 0.131 17 0 "[ . 1 . 2]"
1 41 PRO 1.453 0.131 17 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ALA 4.832 0.696 7 3 "[* .-+ 1 . 2]"
1 44 LEU 9.065 0.696 7 3 "[* .-+ 1 . 2]"
1 45 ALA 5.395 0.448 8 0 "[ . 1 . 2]"
1 46 ALA 0.644 0.126 1 0 "[ . 1 . 2]"
1 47 LEU 1.066 0.148 13 0 "[ . 1 . 2]"
1 48 HIS 13.130 0.578 2 10 "[ + .- **1* * . ****]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 PRO 0.157 0.070 20 0 "[ . 1 . 2]"
1 53 LEU 1.410 0.093 20 0 "[ . 1 . 2]"
1 54 ALA 4.122 0.102 17 0 "[ . 1 . 2]"
1 55 GLY 1.359 0.086 14 0 "[ . 1 . 2]"
1 56 LEU 22.221 0.732 15 20 [*****-********+*****]
1 57 PRO 1.479 0.554 10 1 "[ . + . 2]"
1 58 VAL 25.714 1.023 20 20 [*********-*********+]
1 59 THR 2.121 0.113 8 0 "[ . 1 . 2]"
1 60 ARG 0.641 0.079 16 0 "[ . 1 . 2]"
1 61 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 ASP 1.498 0.104 16 0 "[ . 1 . 2]"
1 63 ALA 4.065 0.220 20 0 "[ . 1 . 2]"
1 64 ARG 0.012 0.006 4 0 "[ . 1 . 2]"
1 65 VAL 3.291 0.149 15 0 "[ . 1 . 2]"
1 66 LEU 5.688 0.554 10 1 "[ . + . 2]"
1 67 ILE 2.749 0.132 20 0 "[ . 1 . 2]"
1 68 PHE 3.236 0.092 17 0 "[ . 1 . 2]"
1 69 ASN 0.310 0.046 20 0 "[ . 1 . 2]"
1 70 GLU 0.001 0.001 15 0 "[ . 1 . 2]"
1 71 TRP 19.095 0.240 4 0 "[ . 1 . 2]"
1 72 GLU 2.651 0.088 20 0 "[ . 1 . 2]"
1 73 GLU 1.107 0.205 10 0 "[ . 1 . 2]"
1 74 ARG 4.704 0.291 12 0 "[ . 1 . 2]"
1 75 LYS 7.008 0.291 12 0 "[ . 1 . 2]"
1 76 LYS 0.566 0.077 5 0 "[ . 1 . 2]"
1 77 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 GLU 2.851 0.226 19 0 "[ . 1 . 2]"
1 79 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 80 TRP 0.162 0.102 12 0 "[ . 1 . 2]"
1 81 LEU 6.594 0.204 19 0 "[ . 1 . 2]"
1 82 ARG 1.246 0.095 18 0 "[ . 1 . 2]"
1 83 LEU 21.310 0.240 4 0 "[ . 1 . 2]"
1 84 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 MET 4.085 0.218 2 0 "[ . 1 . 2]"
1 86 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 ASP 0.427 0.157 2 0 "[ . 1 . 2]"
1 88 LYS 0.403 0.043 6 0 "[ . 1 . 2]"
1 89 ALA 2.800 0.171 2 0 "[ . 1 . 2]"
1 90 ILE 4.642 0.171 2 0 "[ . 1 . 2]"
1 91 PHE 3.097 0.103 5 0 "[ . 1 . 2]"
1 92 ARG 3.906 0.129 11 0 "[ . 1 . 2]"
1 93 ARG 0.040 0.015 18 0 "[ . 1 . 2]"
1 94 TYR 10.358 0.604 7 12 "[** * + *1** *.-* **]"
1 95 PRO 0.038 0.031 12 0 "[ . 1 . 2]"
1 96 HIS 38.806 1.023 20 20 [*****-*************+]
1 97 LEU 18.206 0.604 7 12 "[** * + *1** *.-* **]"
1 98 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 25 SER QB 1 26 GLU H . . 5.300 3.426 2.361 4.071 . 0 0 "[ . 1 . 2]" 1
2 1 26 GLU H 1 26 GLU QG . . 4.840 2.886 2.025 4.395 . 0 0 "[ . 1 . 2]" 1
3 1 26 GLU H 1 27 ASP H . . 4.760 2.814 1.997 3.269 . 0 0 "[ . 1 . 2]" 1
4 1 26 GLU HA 1 29 ILE H . . 3.210 3.206 2.799 3.323 0.113 8 0 "[ . 1 . 2]" 1
5 1 26 GLU HB2 1 27 ASP H . . 4.720 4.150 2.889 4.649 . 0 0 "[ . 1 . 2]" 1
6 1 26 GLU HB3 1 27 ASP H . . 4.720 4.409 3.922 4.653 . 0 0 "[ . 1 . 2]" 1
7 1 26 GLU QG 1 27 ASP H . . 4.990 4.263 3.072 4.702 . 0 0 "[ . 1 . 2]" 1
8 1 27 ASP H 1 27 ASP HB2 . . 4.170 2.551 2.341 3.580 . 0 0 "[ . 1 . 2]" 1
9 1 27 ASP H 1 27 ASP QB . . 3.460 2.284 2.153 2.517 . 0 0 "[ . 1 . 2]" 1
10 1 27 ASP H 1 27 ASP HB3 . . 4.170 2.834 2.434 3.621 . 0 0 "[ . 1 . 2]" 1
11 1 27 ASP HA 1 28 GLU H . . 3.270 3.159 2.167 3.430 0.160 1 0 "[ . 1 . 2]" 1
12 1 27 ASP HB2 1 28 GLU H . . 4.630 4.095 2.916 4.561 . 0 0 "[ . 1 . 2]" 1
13 1 27 ASP HB3 1 28 GLU H . . 4.630 3.576 2.911 4.537 . 0 0 "[ . 1 . 2]" 1
14 1 28 GLU H 1 28 GLU HB2 . . 4.080 3.436 2.701 3.968 . 0 0 "[ . 1 . 2]" 1
15 1 28 GLU H 1 28 GLU QB . . 3.450 2.924 2.456 3.422 . 0 0 "[ . 1 . 2]" 1
16 1 28 GLU H 1 28 GLU HB3 . . 4.080 3.259 2.771 4.070 . 0 0 "[ . 1 . 2]" 1
17 1 28 GLU H 1 28 GLU QG . . 4.270 3.189 2.081 4.303 0.033 18 0 "[ . 1 . 2]" 1
18 1 28 GLU HA 1 29 ILE H . . 3.210 3.123 2.608 3.350 0.140 9 0 "[ . 1 . 2]" 1
19 1 28 GLU HB2 1 29 ILE H . . 4.660 4.407 4.141 4.642 . 0 0 "[ . 1 . 2]" 1
20 1 28 GLU HB3 1 29 ILE H . . 4.660 4.270 3.301 4.616 . 0 0 "[ . 1 . 2]" 1
21 1 28 GLU QG 1 29 ILE H . . 5.060 4.087 3.050 4.817 . 0 0 "[ . 1 . 2]" 1
22 1 29 ILE H 1 29 ILE HB . . 3.510 2.722 2.417 3.595 0.085 14 0 "[ . 1 . 2]" 1
23 1 29 ILE H 1 29 ILE MD . . 5.020 3.645 2.757 4.283 . 0 0 "[ . 1 . 2]" 1
24 1 29 ILE H 1 29 ILE HG12 . . 4.120 3.069 2.292 4.122 0.002 5 0 "[ . 1 . 2]" 1
25 1 29 ILE H 1 29 ILE HG13 . . 4.120 3.185 1.991 3.929 . 0 0 "[ . 1 . 2]" 1
26 1 29 ILE H 1 29 ILE MG . . 4.190 3.713 2.076 4.002 . 0 0 "[ . 1 . 2]" 1
27 1 29 ILE H 1 30 ASN H . . 4.470 3.812 2.470 4.520 0.050 4 0 "[ . 1 . 2]" 1
28 1 29 ILE HB 1 30 ASN H . . 5.090 4.316 2.927 4.532 . 0 0 "[ . 1 . 2]" 1
29 1 30 ASN HA 1 31 TYR H . . 3.560 2.723 2.149 3.517 . 0 0 "[ . 1 . 2]" 1
30 1 31 TYR H 1 31 TYR HB2 . . 4.170 3.052 2.346 3.987 . 0 0 "[ . 1 . 2]" 1
31 1 31 TYR H 1 31 TYR QB . . 3.640 2.655 2.187 3.358 . 0 0 "[ . 1 . 2]" 1
32 1 31 TYR H 1 31 TYR HB3 . . 4.170 3.204 2.320 3.880 . 0 0 "[ . 1 . 2]" 1
33 1 32 MET QB 1 33 THR H . . 4.790 3.425 2.162 4.056 . 0 0 "[ . 1 . 2]" 1
34 1 33 THR H 1 33 THR HB . . 4.030 3.633 2.863 3.851 . 0 0 "[ . 1 . 2]" 1
35 1 33 THR H 1 33 THR MG . . 4.780 3.014 2.249 3.997 . 0 0 "[ . 1 . 2]" 1
36 1 35 PRO HA 1 36 GLU H . . 3.190 2.302 2.144 3.190 . 0 0 "[ . 1 . 2]" 1
37 1 36 GLU H 1 36 GLU HB2 . . 3.910 3.153 2.359 3.982 0.072 19 0 "[ . 1 . 2]" 1
38 1 36 GLU H 1 36 GLU QB . . 3.360 2.738 2.331 3.259 . 0 0 "[ . 1 . 2]" 1
39 1 36 GLU H 1 36 GLU HB3 . . 3.910 3.448 2.564 3.877 . 0 0 "[ . 1 . 2]" 1
40 1 36 GLU H 1 36 GLU QG . . 3.910 2.688 2.065 3.288 . 0 0 "[ . 1 . 2]" 1
41 1 36 GLU H 1 37 GLN H . . 4.480 3.208 2.009 4.554 0.074 17 0 "[ . 1 . 2]" 1
42 1 36 GLU HA 1 37 GLN H . . 3.400 2.880 2.115 3.465 0.065 3 0 "[ . 1 . 2]" 1
43 1 37 GLN H 1 37 GLN HB2 . . 4.180 2.948 2.338 3.900 . 0 0 "[ . 1 . 2]" 1
44 1 37 GLN H 1 37 GLN QB . . 3.480 2.620 2.172 3.082 . 0 0 "[ . 1 . 2]" 1
45 1 37 GLN H 1 37 GLN HB3 . . 4.180 3.181 2.511 3.840 . 0 0 "[ . 1 . 2]" 1
46 1 37 GLN H 1 37 GLN QG . . 4.330 3.727 2.369 4.256 . 0 0 "[ . 1 . 2]" 1
47 1 37 GLN HA 1 38 GLU H . . 3.470 2.806 2.130 3.553 0.083 14 0 "[ . 1 . 2]" 1
48 1 37 GLN QG 1 38 GLU H . . 4.790 3.852 2.495 4.654 . 0 0 "[ . 1 . 2]" 1
49 1 38 GLU H 1 38 GLU HB2 . . 4.030 3.129 2.386 4.018 . 0 0 "[ . 1 . 2]" 1
50 1 38 GLU H 1 38 GLU QB . . 3.480 2.801 2.189 3.389 . 0 0 "[ . 1 . 2]" 1
51 1 38 GLU H 1 38 GLU HB3 . . 4.030 3.446 2.546 4.041 0.011 5 0 "[ . 1 . 2]" 1
52 1 38 GLU H 1 38 GLU QG . . 4.150 3.110 2.030 4.193 0.043 13 0 "[ . 1 . 2]" 1
53 1 38 GLU H 1 39 ALA H . . 4.300 3.502 2.142 4.393 0.093 6 0 "[ . 1 . 2]" 1
54 1 38 GLU QB 1 39 ALA H . . 3.910 3.093 2.359 4.012 0.102 12 0 "[ . 1 . 2]" 1
55 1 38 GLU HB2 1 39 ALA H . . 4.590 3.680 2.384 4.566 . 0 0 "[ . 1 . 2]" 1
56 1 38 GLU HB3 1 39 ALA H . . 4.590 3.651 2.453 4.520 . 0 0 "[ . 1 . 2]" 1
57 1 38 GLU QG 1 39 ALA H . . 4.670 3.938 1.768 4.574 . 0 0 "[ . 1 . 2]" 1
58 1 39 ALA H 1 39 ALA MB . . 3.290 2.601 2.241 2.782 . 0 0 "[ . 1 . 2]" 1
59 1 39 ALA H 1 40 GLN H . . 3.690 3.007 1.876 3.743 0.053 18 0 "[ . 1 . 2]" 1
60 1 39 ALA HA 1 40 GLN H . . 3.110 2.719 2.382 3.217 0.107 1 0 "[ . 1 . 2]" 1
61 1 39 ALA MB 1 40 GLN H . . 3.930 3.735 3.441 3.795 . 0 0 "[ . 1 . 2]" 1
62 1 40 GLN H 1 40 GLN HB2 . . 4.000 3.489 3.085 3.985 . 0 0 "[ . 1 . 2]" 1
63 1 40 GLN H 1 40 GLN QB . . 3.430 2.908 2.678 3.259 . 0 0 "[ . 1 . 2]" 1
64 1 40 GLN H 1 40 GLN HB3 . . 4.000 3.119 2.892 3.472 . 0 0 "[ . 1 . 2]" 1
65 1 40 GLN H 1 41 PRO QB . . 4.080 4.153 4.102 4.211 0.131 17 0 "[ . 1 . 2]" 1
66 1 40 GLN H 1 41 PRO QD . . 4.940 2.705 2.351 2.911 . 0 0 "[ . 1 . 2]" 1
67 1 41 PRO HA 1 42 GLY H . . 3.550 2.540 2.171 3.522 . 0 0 "[ . 1 . 2]" 1
68 1 41 PRO QG 1 42 GLY H . . 4.890 4.046 2.577 4.600 . 0 0 "[ . 1 . 2]" 1
69 1 42 GLY H 1 43 ALA H . . 5.090 3.767 2.658 4.676 . 0 0 "[ . 1 . 2]" 1
70 1 43 ALA H 1 43 ALA MB . . 3.460 2.625 2.195 2.809 . 0 0 "[ . 1 . 2]" 1
71 1 43 ALA H 1 44 LEU H . . 4.310 3.816 2.398 4.433 0.123 7 0 "[ . 1 . 2]" 1
72 1 43 ALA HA 1 44 LEU H . . 3.000 2.378 2.044 3.043 0.043 12 0 "[ . 1 . 2]" 1
73 1 43 ALA MB 1 44 LEU H . . 3.480 3.125 2.461 3.663 0.183 17 0 "[ . 1 . 2]" 1
74 1 43 ALA MB 1 44 LEU QD . . 3.780 3.839 3.055 4.476 0.696 7 3 "[* .-+ 1 . 2]" 1
75 1 43 ALA MB 1 65 VAL MG1 . . 3.510 3.021 2.256 3.537 0.027 3 0 "[ . 1 . 2]" 1
76 1 43 ALA MB 1 65 VAL MG2 . . 3.510 2.619 2.065 3.532 0.022 4 0 "[ . 1 . 2]" 1
77 1 44 LEU H 1 44 LEU HB2 . . 3.740 2.761 2.269 3.849 0.109 1 0 "[ . 1 . 2]" 1
78 1 44 LEU H 1 44 LEU QB . . 3.070 2.539 2.244 3.069 . 0 0 "[ . 1 . 2]" 1
79 1 44 LEU H 1 44 LEU HB3 . . 3.740 3.532 2.735 3.807 0.067 8 0 "[ . 1 . 2]" 1
80 1 44 LEU H 1 44 LEU QD . . 4.150 2.688 1.892 3.677 . 0 0 "[ . 1 . 2]" 1
81 1 44 LEU H 1 45 ALA H . . 4.580 4.536 4.427 4.637 0.057 4 0 "[ . 1 . 2]" 1
82 1 44 LEU H 1 65 VAL QG . . 4.750 3.359 2.505 4.128 . 0 0 "[ . 1 . 2]" 1
83 1 44 LEU HA 1 44 LEU QD . . 3.170 2.590 2.050 3.450 0.280 1 0 "[ . 1 . 2]" 1
84 1 44 LEU HA 1 65 VAL QG . . 3.900 3.035 2.375 3.631 . 0 0 "[ . 1 . 2]" 1
85 1 44 LEU QB 1 44 LEU QD . . 2.830 2.010 1.922 2.100 . 0 0 "[ . 1 . 2]" 1
86 1 44 LEU HB2 1 45 ALA H . . 4.040 3.607 2.446 4.057 0.017 18 0 "[ . 1 . 2]" 1
87 1 44 LEU HB3 1 45 ALA H . . 4.040 2.876 2.359 3.926 . 0 0 "[ . 1 . 2]" 1
88 1 44 LEU QD 1 45 ALA H . . 3.510 3.449 2.805 3.958 0.448 8 0 "[ . 1 . 2]" 1
89 1 45 ALA H 1 45 ALA HA . . 2.860 2.946 2.923 2.966 0.106 3 0 "[ . 1 . 2]" 1
90 1 45 ALA H 1 45 ALA MB . . 3.100 2.588 2.458 2.666 . 0 0 "[ . 1 . 2]" 1
91 1 45 ALA H 1 65 VAL MG1 . . 4.870 3.479 3.038 3.777 . 0 0 "[ . 1 . 2]" 1
92 1 45 ALA H 1 65 VAL QG . . 3.730 3.400 2.993 3.660 . 0 0 "[ . 1 . 2]" 1
93 1 45 ALA H 1 65 VAL MG2 . . 4.870 4.800 4.508 4.913 0.043 11 0 "[ . 1 . 2]" 1
94 1 45 ALA HA 1 46 ALA H . . 3.020 2.182 2.131 2.295 . 0 0 "[ . 1 . 2]" 1
95 1 45 ALA HA 1 65 VAL QG . . 3.740 3.520 3.388 3.704 . 0 0 "[ . 1 . 2]" 1
96 1 45 ALA MB 1 46 ALA H . . 3.520 2.930 2.572 3.232 . 0 0 "[ . 1 . 2]" 1
97 1 45 ALA MB 1 62 ASP HA . . 3.670 2.354 2.209 2.526 . 0 0 "[ . 1 . 2]" 1
98 1 45 ALA MB 1 62 ASP HB2 . . 4.160 3.971 3.867 4.067 . 0 0 "[ . 1 . 2]" 1
99 1 45 ALA MB 1 62 ASP QB . . 3.360 2.489 2.394 2.563 . 0 0 "[ . 1 . 2]" 1
100 1 45 ALA MB 1 62 ASP HB3 . . 4.160 2.515 2.417 2.596 . 0 0 "[ . 1 . 2]" 1
101 1 45 ALA MB 1 65 VAL H . . 4.400 4.206 4.114 4.311 . 0 0 "[ . 1 . 2]" 1
102 1 45 ALA MB 1 65 VAL HB . . 3.170 2.234 2.170 2.300 . 0 0 "[ . 1 . 2]" 1
103 1 45 ALA MB 1 65 VAL MG1 . . 3.410 2.281 2.134 2.439 . 0 0 "[ . 1 . 2]" 1
104 1 45 ALA MB 1 65 VAL QG . . 2.670 2.233 2.061 2.390 . 0 0 "[ . 1 . 2]" 1
105 1 45 ALA MB 1 65 VAL MG2 . . 3.410 3.218 2.667 3.446 0.036 3 0 "[ . 1 . 2]" 1
106 1 45 ALA MB 1 66 LEU H . . 3.860 3.306 3.000 3.631 . 0 0 "[ . 1 . 2]" 1
107 1 45 ALA MB 1 66 LEU QD . . 3.140 2.268 1.949 2.779 . 0 0 "[ . 1 . 2]" 1
108 1 45 ALA MB 1 66 LEU HG . . 4.200 3.096 2.216 4.246 0.046 16 0 "[ . 1 . 2]" 1
109 1 46 ALA H 1 46 ALA MB . . 3.020 2.317 2.295 2.347 . 0 0 "[ . 1 . 2]" 1
110 1 46 ALA H 1 47 LEU H . . 4.710 4.589 4.559 4.617 . 0 0 "[ . 1 . 2]" 1
111 1 46 ALA H 1 58 VAL QG . . 4.470 4.458 4.374 4.596 0.126 1 0 "[ . 1 . 2]" 1
112 1 46 ALA H 1 62 ASP HB2 . . 4.690 4.313 4.185 4.405 . 0 0 "[ . 1 . 2]" 1
113 1 46 ALA H 1 62 ASP QB . . 3.850 3.229 3.053 3.372 . 0 0 "[ . 1 . 2]" 1
114 1 46 ALA H 1 62 ASP HB3 . . 4.690 3.336 3.137 3.501 . 0 0 "[ . 1 . 2]" 1
115 1 46 ALA HA 1 47 LEU H . . 2.900 2.303 2.236 2.406 . 0 0 "[ . 1 . 2]" 1
116 1 46 ALA MB 1 47 LEU H . . 3.540 2.631 2.429 2.802 . 0 0 "[ . 1 . 2]" 1
117 1 46 ALA MB 1 58 VAL H . . 4.250 3.716 3.631 3.798 . 0 0 "[ . 1 . 2]" 1
118 1 46 ALA MB 1 58 VAL QG . . 3.140 2.693 2.573 2.856 . 0 0 "[ . 1 . 2]" 1
119 1 47 LEU H 1 47 LEU HB2 . . 4.170 2.692 2.668 2.703 . 0 0 "[ . 1 . 2]" 1
120 1 47 LEU H 1 47 LEU QB . . 3.450 2.640 2.619 2.649 . 0 0 "[ . 1 . 2]" 1
121 1 47 LEU H 1 47 LEU HB3 . . 4.170 3.813 3.803 3.824 . 0 0 "[ . 1 . 2]" 1
122 1 47 LEU H 1 47 LEU MD1 . . 4.280 4.151 4.081 4.220 . 0 0 "[ . 1 . 2]" 1
123 1 47 LEU H 1 47 LEU MD2 . . 4.280 3.878 3.698 4.034 . 0 0 "[ . 1 . 2]" 1
124 1 47 LEU H 1 47 LEU HG . . 3.500 3.097 2.895 3.293 . 0 0 "[ . 1 . 2]" 1
125 1 47 LEU H 1 48 HIS H . . 5.010 4.486 4.452 4.518 . 0 0 "[ . 1 . 2]" 1
126 1 47 LEU H 1 58 VAL QG . . 4.530 3.285 3.165 3.411 . 0 0 "[ . 1 . 2]" 1
127 1 47 LEU HA 1 47 LEU QD . . 3.250 2.209 2.158 2.240 . 0 0 "[ . 1 . 2]" 1
128 1 47 LEU HA 1 48 HIS H . . 3.400 2.289 2.265 2.314 . 0 0 "[ . 1 . 2]" 1
129 1 47 LEU HA 1 57 PRO HA . . 3.500 2.727 2.509 2.905 . 0 0 "[ . 1 . 2]" 1
130 1 47 LEU HA 1 58 VAL H . . 4.150 3.653 3.337 3.917 . 0 0 "[ . 1 . 2]" 1
131 1 47 LEU HA 1 58 VAL QG . . 3.760 2.625 2.533 2.721 . 0 0 "[ . 1 . 2]" 1
132 1 47 LEU QB 1 48 HIS H . . 3.590 2.559 2.528 2.593 . 0 0 "[ . 1 . 2]" 1
133 1 47 LEU QB 1 55 GLY H . . 4.280 3.325 3.220 3.401 . 0 0 "[ . 1 . 2]" 1
134 1 47 LEU QB 1 55 GLY QA . . 4.780 2.848 2.726 3.022 . 0 0 "[ . 1 . 2]" 1
135 1 47 LEU HB2 1 48 HIS H . . 4.270 3.743 3.665 3.823 . 0 0 "[ . 1 . 2]" 1
136 1 47 LEU HB2 1 55 GLY H . . 4.910 4.677 4.543 4.804 . 0 0 "[ . 1 . 2]" 1
137 1 47 LEU HB3 1 48 HIS H . . 4.270 2.606 2.576 2.637 . 0 0 "[ . 1 . 2]" 1
138 1 47 LEU HB3 1 55 GLY H . . 4.910 3.404 3.279 3.504 . 0 0 "[ . 1 . 2]" 1
139 1 47 LEU QD 1 48 HIS H . . 3.810 3.405 3.277 3.517 . 0 0 "[ . 1 . 2]" 1
140 1 47 LEU QD 1 55 GLY H . . 4.650 3.833 3.615 4.018 . 0 0 "[ . 1 . 2]" 1
141 1 47 LEU QD 1 55 GLY QA . . 4.320 2.334 2.257 2.421 . 0 0 "[ . 1 . 2]" 1
142 1 47 LEU QD 1 58 VAL H . . 4.150 4.011 3.677 4.298 0.148 13 0 "[ . 1 . 2]" 1
143 1 47 LEU QD 1 58 VAL QG . . 3.930 3.864 3.782 3.947 0.017 2 0 "[ . 1 . 2]" 1
144 1 47 LEU QD 1 66 LEU QD . . 2.920 1.895 1.864 1.955 . 0 0 "[ . 1 . 2]" 1
145 1 47 LEU MD1 1 48 HIS H . . 4.510 4.528 4.522 4.535 0.025 2 0 "[ . 1 . 2]" 1
146 1 47 LEU MD1 1 56 LEU H . . 4.790 4.641 4.526 4.800 0.010 17 0 "[ . 1 . 2]" 1
147 1 47 LEU MD2 1 48 HIS H . . 4.510 3.522 3.363 3.666 . 0 0 "[ . 1 . 2]" 1
148 1 47 LEU MD2 1 56 LEU H . . 4.790 3.811 3.492 4.086 . 0 0 "[ . 1 . 2]" 1
149 1 48 HIS H 1 48 HIS HB2 . . 3.920 2.294 2.259 2.321 . 0 0 "[ . 1 . 2]" 1
150 1 48 HIS H 1 48 HIS QB . . 3.330 2.269 2.235 2.294 . 0 0 "[ . 1 . 2]" 1
151 1 48 HIS H 1 48 HIS HB3 . . 3.920 3.581 3.560 3.601 . 0 0 "[ . 1 . 2]" 1
152 1 48 HIS H 1 48 HIS HD2 . . 3.930 3.178 3.027 3.354 . 0 0 "[ . 1 . 2]" 1
153 1 48 HIS H 1 54 ALA HA . . 4.500 4.577 4.556 4.602 0.102 17 0 "[ . 1 . 2]" 1
154 1 48 HIS H 1 55 GLY H . . 4.680 3.664 3.577 3.716 . 0 0 "[ . 1 . 2]" 1
155 1 48 HIS H 1 56 LEU H . . 4.150 3.267 3.174 3.363 . 0 0 "[ . 1 . 2]" 1
156 1 48 HIS H 1 58 VAL QG . . 3.720 3.190 3.103 3.258 . 0 0 "[ . 1 . 2]" 1
157 1 48 HIS HA 1 48 HIS HD2 . . 4.700 4.395 4.362 4.424 . 0 0 "[ . 1 . 2]" 1
158 1 48 HIS HA 1 58 VAL QG . . 4.040 3.323 3.217 3.412 . 0 0 "[ . 1 . 2]" 1
159 1 48 HIS QB 1 50 GLU H . . 3.950 3.044 2.923 3.167 . 0 0 "[ . 1 . 2]" 1
160 1 48 HIS QB 1 54 ALA H . . 4.540 4.135 4.073 4.223 . 0 0 "[ . 1 . 2]" 1
161 1 48 HIS QB 1 54 ALA HA . . 3.520 3.061 2.899 3.254 . 0 0 "[ . 1 . 2]" 1
162 1 48 HIS QB 1 55 GLY H . . 3.930 3.459 3.325 3.557 . 0 0 "[ . 1 . 2]" 1
163 1 48 HIS QB 1 56 LEU H . . 3.840 3.059 3.003 3.167 . 0 0 "[ . 1 . 2]" 1
164 1 48 HIS QB 1 58 VAL QG . . 4.530 3.787 3.659 3.920 . 0 0 "[ . 1 . 2]" 1
165 1 48 HIS HB2 1 50 GLU H . . 4.720 4.472 4.332 4.616 . 0 0 "[ . 1 . 2]" 1
166 1 48 HIS HB2 1 54 ALA H . . 5.190 4.666 4.560 4.843 . 0 0 "[ . 1 . 2]" 1
167 1 48 HIS HB2 1 54 ALA HA . . 4.190 3.401 3.180 3.695 . 0 0 "[ . 1 . 2]" 1
168 1 48 HIS HB2 1 55 GLY H . . 4.540 3.618 3.461 3.746 . 0 0 "[ . 1 . 2]" 1
169 1 48 HIS HB2 1 56 LEU H . . 4.600 3.104 3.043 3.224 . 0 0 "[ . 1 . 2]" 1
170 1 48 HIS HB3 1 50 GLU H . . 4.720 3.097 2.969 3.227 . 0 0 "[ . 1 . 2]" 1
171 1 48 HIS HB3 1 54 ALA H . . 5.190 4.620 4.530 4.717 . 0 0 "[ . 1 . 2]" 1
172 1 48 HIS HB3 1 54 ALA HA . . 4.190 3.476 3.343 3.613 . 0 0 "[ . 1 . 2]" 1
173 1 48 HIS HB3 1 55 GLY H . . 4.540 4.399 4.303 4.483 . 0 0 "[ . 1 . 2]" 1
174 1 48 HIS HB3 1 56 LEU H . . 4.600 4.623 4.610 4.642 0.042 11 0 "[ . 1 . 2]" 1
175 1 48 HIS HD2 1 53 LEU HB2 . . 3.980 3.770 3.537 3.951 . 0 0 "[ . 1 . 2]" 1
176 1 48 HIS HD2 1 53 LEU QB . . 3.490 2.550 2.445 2.624 . 0 0 "[ . 1 . 2]" 1
177 1 48 HIS HD2 1 53 LEU HB3 . . 3.980 2.594 2.492 2.664 . 0 0 "[ . 1 . 2]" 1
178 1 48 HIS HD2 1 53 LEU MD1 . . 4.540 2.934 2.778 3.129 . 0 0 "[ . 1 . 2]" 1
179 1 48 HIS HD2 1 53 LEU QD . . 3.710 2.819 2.649 3.007 . 0 0 "[ . 1 . 2]" 1
180 1 48 HIS HD2 1 53 LEU MD2 . . 4.540 3.661 3.254 3.930 . 0 0 "[ . 1 . 2]" 1
181 1 48 HIS HD2 1 56 LEU H . . 4.700 4.288 4.081 4.582 . 0 0 "[ . 1 . 2]" 1
182 1 48 HIS HD2 1 56 LEU HB2 . . 4.300 3.454 3.243 3.757 . 0 0 "[ . 1 . 2]" 1
183 1 48 HIS HD2 1 56 LEU QB . . 3.630 3.311 3.158 3.533 . 0 0 "[ . 1 . 2]" 1
184 1 48 HIS HD2 1 56 LEU HB3 . . 4.300 4.309 4.145 4.359 0.059 8 0 "[ . 1 . 2]" 1
185 1 48 HIS HD2 1 56 LEU QD . . 4.260 4.750 4.676 4.838 0.578 2 10 "[ + .- **1* * . ****]" 1
186 1 48 HIS HD2 1 58 VAL HA . . 3.710 3.624 3.338 3.737 0.027 1 0 "[ . 1 . 2]" 1
187 1 48 HIS HD2 1 58 VAL QG . . 3.950 3.224 3.078 3.443 . 0 0 "[ . 1 . 2]" 1
188 1 48 HIS HE1 1 53 LEU QD . . 3.940 3.700 3.487 3.831 . 0 0 "[ . 1 . 2]" 1
189 1 48 HIS HE1 1 58 VAL HA . . 4.240 4.211 4.055 4.273 0.033 17 0 "[ . 1 . 2]" 1
190 1 48 HIS HE1 1 58 VAL MG1 . . 3.980 3.062 2.802 3.502 . 0 0 "[ . 1 . 2]" 1
191 1 48 HIS HE1 1 58 VAL QG . . 3.250 2.889 2.708 3.146 . 0 0 "[ . 1 . 2]" 1
192 1 48 HIS HE1 1 58 VAL MG2 . . 3.980 3.605 3.460 3.693 . 0 0 "[ . 1 . 2]" 1
193 1 49 ALA HA 1 55 GLY H . . 4.810 3.584 3.510 3.682 . 0 0 "[ . 1 . 2]" 1
194 1 49 ALA MB 1 50 GLU H . . 3.590 3.145 2.995 3.313 . 0 0 "[ . 1 . 2]" 1
195 1 49 ALA MB 1 50 GLU QG . . 3.560 3.022 2.576 3.543 . 0 0 "[ . 1 . 2]" 1
196 1 50 GLU H 1 50 GLU QG . . 3.740 2.783 2.462 3.242 . 0 0 "[ . 1 . 2]" 1
197 1 50 GLU H 1 54 ALA HA . . 4.540 3.416 3.258 3.564 . 0 0 "[ . 1 . 2]" 1
198 1 50 GLU H 1 54 ALA MB . . 4.300 3.502 3.318 3.627 . 0 0 "[ . 1 . 2]" 1
199 1 50 GLU HA 1 54 ALA MB . . 3.410 2.505 2.434 2.572 . 0 0 "[ . 1 . 2]" 1
200 1 50 GLU QB 1 51 GLY H . . 5.040 2.369 2.305 2.432 . 0 0 "[ . 1 . 2]" 1
201 1 50 GLU QG 1 51 GLY H . . 5.090 3.670 3.453 4.222 . 0 0 "[ . 1 . 2]" 1
202 1 51 GLY QA 1 53 LEU H . . 4.390 3.342 3.302 3.396 . 0 0 "[ . 1 . 2]" 1
203 1 52 PRO QB 1 53 LEU QD . . 4.030 3.849 3.717 4.100 0.070 20 0 "[ . 1 . 2]" 1
204 1 52 PRO QD 1 53 LEU H . . 3.870 2.876 2.865 2.888 . 0 0 "[ . 1 . 2]" 1
205 1 52 PRO HD2 1 53 LEU H . . 4.540 2.944 2.932 2.957 . 0 0 "[ . 1 . 2]" 1
206 1 52 PRO HD3 1 53 LEU H . . 4.540 4.038 4.029 4.048 . 0 0 "[ . 1 . 2]" 1
207 1 53 LEU H 1 53 LEU HB2 . . 4.000 2.456 2.389 2.492 . 0 0 "[ . 1 . 2]" 1
208 1 53 LEU H 1 53 LEU QB . . 3.420 2.421 2.359 2.454 . 0 0 "[ . 1 . 2]" 1
209 1 53 LEU H 1 53 LEU HB3 . . 4.000 3.664 3.637 3.682 . 0 0 "[ . 1 . 2]" 1
210 1 53 LEU H 1 53 LEU MD1 . . 4.000 3.805 3.723 3.872 . 0 0 "[ . 1 . 2]" 1
211 1 53 LEU H 1 53 LEU MD2 . . 4.000 3.796 3.706 3.975 . 0 0 "[ . 1 . 2]" 1
212 1 53 LEU H 1 53 LEU HG . . 3.500 2.775 2.703 2.898 . 0 0 "[ . 1 . 2]" 1
213 1 53 LEU H 1 54 ALA H . . 3.210 2.680 2.667 2.689 . 0 0 "[ . 1 . 2]" 1
214 1 53 LEU HA 1 53 LEU MD1 . . 4.270 3.863 3.850 3.877 . 0 0 "[ . 1 . 2]" 1
215 1 53 LEU HA 1 53 LEU QD . . 2.930 2.166 2.124 2.201 . 0 0 "[ . 1 . 2]" 1
216 1 53 LEU HA 1 53 LEU MD2 . . 4.270 2.178 2.134 2.214 . 0 0 "[ . 1 . 2]" 1
217 1 53 LEU QB 1 53 LEU QD . . 2.730 1.943 1.933 1.952 . 0 0 "[ . 1 . 2]" 1
218 1 53 LEU QB 1 56 LEU QB . . 4.770 2.534 2.451 2.626 . 0 0 "[ . 1 . 2]" 1
219 1 53 LEU HB2 1 53 LEU MD1 . . 3.610 2.282 2.257 2.307 . 0 0 "[ . 1 . 2]" 1
220 1 53 LEU HB2 1 53 LEU MD2 . . 3.610 3.263 3.255 3.268 . 0 0 "[ . 1 . 2]" 1
221 1 53 LEU HB2 1 54 ALA H . . 4.830 3.873 3.830 3.925 . 0 0 "[ . 1 . 2]" 1
222 1 53 LEU HB3 1 53 LEU MD1 . . 3.610 2.392 2.361 2.446 . 0 0 "[ . 1 . 2]" 1
223 1 53 LEU HB3 1 53 LEU MD2 . . 3.610 2.392 2.347 2.424 . 0 0 "[ . 1 . 2]" 1
224 1 53 LEU HB3 1 54 ALA H . . 4.830 4.430 4.386 4.456 . 0 0 "[ . 1 . 2]" 1
225 1 53 LEU QD 1 54 ALA H . . 4.530 4.592 4.574 4.623 0.093 20 0 "[ . 1 . 2]" 1
226 1 53 LEU QD 1 56 LEU QD . . 3.000 2.149 2.092 2.200 . 0 0 "[ . 1 . 2]" 1
227 1 53 LEU QD 1 57 PRO QD . . 4.170 3.944 3.839 4.027 . 0 0 "[ . 1 . 2]" 1
228 1 53 LEU QD 1 94 TYR QD . . 4.100 3.661 3.619 3.706 . 0 0 "[ . 1 . 2]" 1
229 1 53 LEU QD 1 96 HIS QB . . 3.180 2.150 2.087 2.232 . 0 0 "[ . 1 . 2]" 1
230 1 53 LEU QD 1 96 HIS HD2 . . 3.180 2.800 2.583 3.029 . 0 0 "[ . 1 . 2]" 1
231 1 53 LEU MD1 1 96 HIS HB2 . . 4.390 2.820 2.516 3.085 . 0 0 "[ . 1 . 2]" 1
232 1 53 LEU MD1 1 96 HIS HB3 . . 4.390 2.407 2.244 2.593 . 0 0 "[ . 1 . 2]" 1
233 1 53 LEU MD2 1 96 HIS HB2 . . 4.390 3.996 3.536 4.402 0.012 12 0 "[ . 1 . 2]" 1
234 1 53 LEU MD2 1 96 HIS HB3 . . 4.390 2.766 2.475 3.099 . 0 0 "[ . 1 . 2]" 1
235 1 54 ALA H 1 54 ALA MB . . 2.840 2.218 2.214 2.221 . 0 0 "[ . 1 . 2]" 1
236 1 54 ALA H 1 55 GLY H . . 4.430 4.498 4.470 4.516 0.086 14 0 "[ . 1 . 2]" 1
237 1 54 ALA H 1 56 LEU QD . . 4.980 4.160 3.485 4.523 . 0 0 "[ . 1 . 2]" 1
238 1 54 ALA HA 1 55 GLY H . . 3.110 2.088 2.074 2.115 . 0 0 "[ . 1 . 2]" 1
239 1 54 ALA HA 1 55 GLY QA . . 4.490 3.944 3.937 3.958 . 0 0 "[ . 1 . 2]" 1
240 1 54 ALA HA 1 56 LEU H . . 4.050 3.516 3.470 3.581 . 0 0 "[ . 1 . 2]" 1
241 1 54 ALA MB 1 55 GLY H . . 3.670 3.226 3.151 3.334 . 0 0 "[ . 1 . 2]" 1
242 1 55 GLY H 1 56 LEU H . . 3.670 2.574 2.476 2.639 . 0 0 "[ . 1 . 2]" 1
243 1 56 LEU H 1 56 LEU HB2 . . 3.760 2.548 2.387 2.624 . 0 0 "[ . 1 . 2]" 1
244 1 56 LEU H 1 56 LEU QB . . 3.280 2.503 2.353 2.572 . 0 0 "[ . 1 . 2]" 1
245 1 56 LEU H 1 56 LEU HB3 . . 3.760 3.672 3.577 3.711 . 0 0 "[ . 1 . 2]" 1
246 1 56 LEU H 1 56 LEU QD . . 4.140 2.930 2.442 3.252 . 0 0 "[ . 1 . 2]" 1
247 1 56 LEU H 1 56 LEU HG . . 3.600 3.042 2.629 3.747 0.147 17 0 "[ . 1 . 2]" 1
248 1 56 LEU HA 1 57 PRO QD . . 3.920 2.255 2.208 2.302 . 0 0 "[ . 1 . 2]" 1
249 1 56 LEU QB 1 56 LEU QD . . 2.590 1.979 1.964 1.998 . 0 0 "[ . 1 . 2]" 1
250 1 56 LEU QB 1 57 PRO QD . . 3.320 1.954 1.920 1.988 . 0 0 "[ . 1 . 2]" 1
251 1 56 LEU QB 1 94 TYR QD . . 4.320 2.831 2.601 3.026 . 0 0 "[ . 1 . 2]" 1
252 1 56 LEU QB 1 94 TYR QE . . 4.330 3.037 2.731 3.343 . 0 0 "[ . 1 . 2]" 1
253 1 56 LEU QB 1 96 HIS HE1 . . 4.140 3.741 3.494 3.942 . 0 0 "[ . 1 . 2]" 1
254 1 56 LEU HB2 1 57 PRO QD . . 4.960 3.289 3.080 3.490 . 0 0 "[ . 1 . 2]" 1
255 1 56 LEU HB2 1 96 HIS HE1 . . 4.720 4.717 4.555 4.778 0.058 17 0 "[ . 1 . 2]" 1
256 1 56 LEU HB3 1 57 PRO QD . . 4.960 1.969 1.935 2.000 . 0 0 "[ . 1 . 2]" 1
257 1 56 LEU HB3 1 96 HIS HE1 . . 4.720 3.939 3.592 4.233 . 0 0 "[ . 1 . 2]" 1
258 1 56 LEU QD 1 57 PRO QD . . 3.930 2.958 2.882 3.070 . 0 0 "[ . 1 . 2]" 1
259 1 56 LEU QD 1 96 HIS HE1 . . 3.990 4.498 4.201 4.722 0.732 15 12 "[* ***-* * ***+* 2]" 1
260 1 57 PRO HA 1 58 VAL H . . 3.320 2.373 2.311 2.426 . 0 0 "[ . 1 . 2]" 1
261 1 57 PRO HA 1 58 VAL QG . . 3.680 3.404 3.239 3.545 . 0 0 "[ . 1 . 2]" 1
262 1 57 PRO HA 1 66 LEU QD . . 4.190 2.969 2.659 3.516 . 0 0 "[ . 1 . 2]" 1
263 1 57 PRO QB 1 62 ASP QB . . 3.790 1.973 1.919 2.035 . 0 0 "[ . 1 . 2]" 1
264 1 57 PRO QB 1 63 ALA HA . . 3.970 2.633 2.524 2.733 . 0 0 "[ . 1 . 2]" 1
265 1 57 PRO QB 1 66 LEU QD . . 4.130 2.176 2.068 2.508 . 0 0 "[ . 1 . 2]" 1
266 1 57 PRO HB2 1 63 ALA HA . . 4.590 3.307 2.985 3.532 . 0 0 "[ . 1 . 2]" 1
267 1 57 PRO HB3 1 63 ALA HA . . 4.590 2.774 2.624 3.030 . 0 0 "[ . 1 . 2]" 1
268 1 57 PRO QD 1 66 LEU QD . . 3.440 2.484 2.094 3.994 0.554 10 1 "[ . + . 2]" 1
269 1 57 PRO QD 1 94 TYR QD . . 4.140 2.661 2.532 2.768 . 0 0 "[ . 1 . 2]" 1
270 1 57 PRO QD 1 94 TYR QE . . 4.250 2.528 2.412 2.704 . 0 0 "[ . 1 . 2]" 1
271 1 57 PRO QD 1 96 HIS HE1 . . 4.060 3.035 2.808 3.286 . 0 0 "[ . 1 . 2]" 1
272 1 57 PRO QG 1 63 ALA HA . . 4.370 2.195 2.133 2.308 . 0 0 "[ . 1 . 2]" 1
273 1 57 PRO QG 1 63 ALA MB . . 3.640 2.237 2.162 2.343 . 0 0 "[ . 1 . 2]" 1
274 1 57 PRO QG 1 96 HIS HE1 . . 4.180 2.491 2.242 2.845 . 0 0 "[ . 1 . 2]" 1
275 1 57 PRO HG2 1 96 HIS HE1 . . 4.760 2.510 2.254 2.876 . 0 0 "[ . 1 . 2]" 1
276 1 57 PRO HG3 1 96 HIS HE1 . . 4.760 4.171 3.969 4.500 . 0 0 "[ . 1 . 2]" 1
277 1 58 VAL H 1 58 VAL HB . . 3.590 2.651 2.542 2.723 . 0 0 "[ . 1 . 2]" 1
278 1 58 VAL H 1 58 VAL MG1 . . 4.180 3.887 3.852 3.913 . 0 0 "[ . 1 . 2]" 1
279 1 58 VAL H 1 58 VAL QG . . 2.950 2.418 2.350 2.466 . 0 0 "[ . 1 . 2]" 1
280 1 58 VAL H 1 58 VAL MG2 . . 4.180 2.442 2.370 2.492 . 0 0 "[ . 1 . 2]" 1
281 1 58 VAL H 1 59 THR H . . 3.950 2.295 2.133 2.510 . 0 0 "[ . 1 . 2]" 1
282 1 58 VAL H 1 62 ASP HB2 . . 4.530 2.642 2.499 2.790 . 0 0 "[ . 1 . 2]" 1
283 1 58 VAL H 1 62 ASP HB3 . . 4.530 2.834 2.707 2.911 . 0 0 "[ . 1 . 2]" 1
284 1 58 VAL HA 1 58 VAL MG1 . . 3.300 2.332 2.300 2.394 . 0 0 "[ . 1 . 2]" 1
285 1 58 VAL HA 1 58 VAL MG2 . . 3.300 2.458 2.361 2.534 . 0 0 "[ . 1 . 2]" 1
286 1 58 VAL HB 1 59 THR H . . 3.740 2.911 2.857 3.003 . 0 0 "[ . 1 . 2]" 1
287 1 58 VAL HB 1 59 THR MG . . 3.850 2.792 2.643 2.933 . 0 0 "[ . 1 . 2]" 1
288 1 58 VAL QG 1 59 THR H . . 3.660 3.440 3.375 3.500 . 0 0 "[ . 1 . 2]" 1
289 1 58 VAL QG 1 59 THR HA . . 4.070 4.062 3.924 4.183 0.113 8 0 "[ . 1 . 2]" 1
290 1 58 VAL QG 1 59 THR MG . . 2.880 2.714 2.483 2.894 0.014 8 0 "[ . 1 . 2]" 1
291 1 58 VAL QG 1 96 HIS HD2 . . 4.190 4.367 4.080 4.563 0.373 19 0 "[ . 1 . 2]" 1
292 1 58 VAL QG 1 96 HIS HE1 . . 4.340 5.323 5.261 5.363 1.023 20 20 [*********-*********+] 1
293 1 58 VAL MG1 1 59 THR H . . 4.190 3.793 3.613 3.939 . 0 0 "[ . 1 . 2]" 1
294 1 58 VAL MG2 1 59 THR H . . 4.190 3.951 3.855 4.050 . 0 0 "[ . 1 . 2]" 1
295 1 59 THR H 1 59 THR MG . . 3.600 2.602 2.562 2.655 . 0 0 "[ . 1 . 2]" 1
296 1 59 THR H 1 62 ASP H . . 4.160 3.294 3.241 3.411 . 0 0 "[ . 1 . 2]" 1
297 1 59 THR H 1 62 ASP HB2 . . 4.110 2.037 1.959 2.130 . 0 0 "[ . 1 . 2]" 1
298 1 59 THR H 1 62 ASP QB . . 3.510 2.021 1.946 2.112 . 0 0 "[ . 1 . 2]" 1
299 1 59 THR H 1 62 ASP HB3 . . 4.110 3.389 3.331 3.479 . 0 0 "[ . 1 . 2]" 1
300 1 59 THR H 1 63 ALA H . . 4.800 3.944 3.877 4.023 . 0 0 "[ . 1 . 2]" 1
301 1 59 THR HA 1 59 THR MG . . 3.160 2.411 2.389 2.431 . 0 0 "[ . 1 . 2]" 1
302 1 59 THR HA 1 62 ASP H . . 4.390 4.465 4.443 4.494 0.104 16 0 "[ . 1 . 2]" 1
303 1 59 THR HA 1 97 LEU QD . . 3.510 2.324 2.185 2.448 . 0 0 "[ . 1 . 2]" 1
304 1 59 THR HB 1 60 ARG H . . 5.020 2.260 2.188 2.342 . 0 0 "[ . 1 . 2]" 1
305 1 59 THR HB 1 61 SER H . . 3.950 2.967 2.857 3.097 . 0 0 "[ . 1 . 2]" 1
306 1 59 THR HB 1 62 ASP H . . 4.630 3.693 3.562 3.764 . 0 0 "[ . 1 . 2]" 1
307 1 59 THR MG 1 61 SER H . . 4.660 4.330 4.221 4.441 . 0 0 "[ . 1 . 2]" 1
308 1 59 THR MG 1 62 ASP H . . 4.390 3.919 3.863 3.960 . 0 0 "[ . 1 . 2]" 1
309 1 59 THR MG 1 97 LEU QD . . 4.030 3.762 3.742 3.782 . 0 0 "[ . 1 . 2]" 1
310 1 60 ARG HA 1 63 ALA H . . 4.160 3.376 3.212 3.519 . 0 0 "[ . 1 . 2]" 1
311 1 60 ARG HA 1 63 ALA MB . . 3.480 2.518 2.402 2.670 . 0 0 "[ . 1 . 2]" 1
312 1 60 ARG HA 1 90 ILE MG . . 4.310 3.005 2.741 3.723 . 0 0 "[ . 1 . 2]" 1
313 1 60 ARG HA 1 97 LEU QD . . 4.520 2.461 2.270 2.784 . 0 0 "[ . 1 . 2]" 1
314 1 60 ARG HA 1 97 LEU HG . . 3.380 3.373 3.100 3.459 0.079 16 0 "[ . 1 . 2]" 1
315 1 60 ARG QB 1 61 SER H . . 4.550 2.849 2.490 3.585 . 0 0 "[ . 1 . 2]" 1
316 1 61 SER H 1 61 SER QB . . 3.750 2.464 2.248 2.724 . 0 0 "[ . 1 . 2]" 1
317 1 61 SER H 1 62 ASP H . . 3.910 2.799 2.693 2.854 . 0 0 "[ . 1 . 2]" 1
318 1 61 SER HA 1 64 ARG H . . 4.220 3.554 3.378 3.745 . 0 0 "[ . 1 . 2]" 1
319 1 61 SER QB 1 62 ASP H . . 3.830 2.610 2.394 3.419 . 0 0 "[ . 1 . 2]" 1
320 1 62 ASP H 1 62 ASP HB2 . . 3.970 2.564 2.527 2.605 . 0 0 "[ . 1 . 2]" 1
321 1 62 ASP H 1 62 ASP QB . . 3.420 2.515 2.481 2.552 . 0 0 "[ . 1 . 2]" 1
322 1 62 ASP H 1 62 ASP HB3 . . 3.970 3.638 3.619 3.666 . 0 0 "[ . 1 . 2]" 1
323 1 62 ASP H 1 63 ALA H . . 3.390 2.868 2.815 2.923 . 0 0 "[ . 1 . 2]" 1
324 1 62 ASP HA 1 65 VAL H . . 4.330 3.661 3.516 3.827 . 0 0 "[ . 1 . 2]" 1
325 1 62 ASP HA 1 65 VAL HB . . 3.190 2.755 2.641 2.958 . 0 0 "[ . 1 . 2]" 1
326 1 62 ASP HA 1 65 VAL QG . . 3.610 3.304 3.160 3.493 . 0 0 "[ . 1 . 2]" 1
327 1 62 ASP QB 1 63 ALA H . . 3.540 2.439 2.322 2.528 . 0 0 "[ . 1 . 2]" 1
328 1 62 ASP HB2 1 63 ALA H . . 4.110 2.485 2.363 2.578 . 0 0 "[ . 1 . 2]" 1
329 1 62 ASP HB3 1 63 ALA H . . 4.110 3.548 3.411 3.646 . 0 0 "[ . 1 . 2]" 1
330 1 63 ALA H 1 63 ALA MB . . 3.170 2.203 2.185 2.216 . 0 0 "[ . 1 . 2]" 1
331 1 63 ALA H 1 64 ARG H . . 3.530 2.903 2.848 2.946 . 0 0 "[ . 1 . 2]" 1
332 1 63 ALA H 1 97 LEU HG . . 4.460 4.516 4.470 4.566 0.106 3 0 "[ . 1 . 2]" 1
333 1 63 ALA HA 1 66 LEU H . . 4.220 3.603 3.539 3.716 . 0 0 "[ . 1 . 2]" 1
334 1 63 ALA HA 1 66 LEU QB . . 4.260 2.613 2.491 2.737 . 0 0 "[ . 1 . 2]" 1
335 1 63 ALA HA 1 66 LEU QD . . 3.550 3.098 2.719 3.770 0.220 20 0 "[ . 1 . 2]" 1
336 1 63 ALA MB 1 64 ARG H . . 3.520 2.635 2.572 2.716 . 0 0 "[ . 1 . 2]" 1
337 1 63 ALA MB 1 67 ILE MD . . 3.830 3.243 3.102 3.424 . 0 0 "[ . 1 . 2]" 1
338 1 63 ALA MB 1 90 ILE MD . . 3.590 3.577 3.086 3.624 0.034 12 0 "[ . 1 . 2]" 1
339 1 63 ALA MB 1 90 ILE MG . . 2.900 2.391 2.070 2.904 0.004 16 0 "[ . 1 . 2]" 1
340 1 63 ALA MB 1 94 TYR QD . . 3.770 2.370 2.266 2.468 . 0 0 "[ . 1 . 2]" 1
341 1 63 ALA MB 1 94 TYR QE . . 4.170 2.518 2.378 2.680 . 0 0 "[ . 1 . 2]" 1
342 1 63 ALA MB 1 96 HIS HE1 . . 4.230 4.331 4.301 4.362 0.132 19 0 "[ . 1 . 2]" 1
343 1 63 ALA MB 1 97 LEU HG . . 2.970 2.804 2.642 2.946 . 0 0 "[ . 1 . 2]" 1
344 1 64 ARG H 1 64 ARG QB . . 3.160 2.259 2.172 2.370 . 0 0 "[ . 1 . 2]" 1
345 1 64 ARG H 1 64 ARG QG . . 4.010 3.544 2.409 4.016 0.006 4 0 "[ . 1 . 2]" 1
346 1 64 ARG H 1 65 VAL H . . 3.560 2.794 2.748 2.858 . 0 0 "[ . 1 . 2]" 1
347 1 64 ARG HA 1 67 ILE H . . 4.190 3.548 3.391 3.755 . 0 0 "[ . 1 . 2]" 1
348 1 64 ARG HA 1 67 ILE HB . . 4.090 2.625 2.476 2.824 . 0 0 "[ . 1 . 2]" 1
349 1 64 ARG HA 1 67 ILE MD . . 3.750 2.668 2.442 3.078 . 0 0 "[ . 1 . 2]" 1
350 1 64 ARG HA 1 67 ILE MG . . 4.530 3.916 3.790 4.141 . 0 0 "[ . 1 . 2]" 1
351 1 64 ARG HA 1 85 MET HA . . 5.500 4.863 4.517 5.122 . 0 0 "[ . 1 . 2]" 1
352 1 64 ARG QB 1 65 VAL H . . 3.840 2.634 2.505 2.793 . 0 0 "[ . 1 . 2]" 1
353 1 65 VAL H 1 65 VAL HB . . 3.330 2.431 2.384 2.466 . 0 0 "[ . 1 . 2]" 1
354 1 65 VAL H 1 65 VAL MG1 . . 3.940 3.809 3.779 3.821 . 0 0 "[ . 1 . 2]" 1
355 1 65 VAL H 1 65 VAL QG . . 2.950 2.271 2.214 2.310 . 0 0 "[ . 1 . 2]" 1
356 1 65 VAL H 1 65 VAL MG2 . . 3.940 2.289 2.228 2.329 . 0 0 "[ . 1 . 2]" 1
357 1 65 VAL H 1 66 LEU H . . 3.510 2.802 2.724 2.890 . 0 0 "[ . 1 . 2]" 1
358 1 65 VAL HA 1 65 VAL MG1 . . 3.400 2.505 2.459 2.541 . 0 0 "[ . 1 . 2]" 1
359 1 65 VAL HA 1 65 VAL QG . . 2.850 2.140 2.118 2.155 . 0 0 "[ . 1 . 2]" 1
360 1 65 VAL HA 1 65 VAL MG2 . . 3.400 2.323 2.298 2.350 . 0 0 "[ . 1 . 2]" 1
361 1 65 VAL HA 1 68 PHE H . . 4.150 3.551 3.387 3.766 . 0 0 "[ . 1 . 2]" 1
362 1 65 VAL HA 1 68 PHE HB2 . . 4.210 3.630 3.436 3.955 . 0 0 "[ . 1 . 2]" 1
363 1 65 VAL HA 1 68 PHE HB3 . . 4.210 2.872 2.693 3.005 . 0 0 "[ . 1 . 2]" 1
364 1 65 VAL HB 1 66 LEU H . . 3.590 2.567 2.482 2.651 . 0 0 "[ . 1 . 2]" 1
365 1 65 VAL QG 1 66 LEU H . . 3.310 3.081 2.984 3.167 . 0 0 "[ . 1 . 2]" 1
366 1 65 VAL MG1 1 66 LEU H . . 3.820 3.216 3.087 3.329 . 0 0 "[ . 1 . 2]" 1
367 1 65 VAL MG2 1 66 LEU H . . 3.820 3.951 3.932 3.969 0.149 15 0 "[ . 1 . 2]" 1
368 1 66 LEU H 1 66 LEU HB2 . . 3.790 2.355 2.201 2.491 . 0 0 "[ . 1 . 2]" 1
369 1 66 LEU H 1 66 LEU QB . . 3.220 2.325 2.179 2.451 . 0 0 "[ . 1 . 2]" 1
370 1 66 LEU H 1 66 LEU HB3 . . 3.790 3.592 3.502 3.656 . 0 0 "[ . 1 . 2]" 1
371 1 66 LEU H 1 66 LEU QD . . 3.730 2.922 2.331 3.354 . 0 0 "[ . 1 . 2]" 1
372 1 66 LEU H 1 66 LEU HG . . 3.980 3.181 2.424 4.052 0.072 20 0 "[ . 1 . 2]" 1
373 1 66 LEU H 1 67 ILE H . . 3.670 2.956 2.882 3.013 . 0 0 "[ . 1 . 2]" 1
374 1 66 LEU HA 1 66 LEU QD . . 3.000 2.125 1.982 2.334 . 0 0 "[ . 1 . 2]" 1
375 1 66 LEU HA 1 69 ASN H . . 3.980 3.569 3.320 3.701 . 0 0 "[ . 1 . 2]" 1
376 1 66 LEU HA 1 69 ASN HB2 . . 4.350 4.022 2.741 4.396 0.046 20 0 "[ . 1 . 2]" 1
377 1 66 LEU HA 1 69 ASN HB3 . . 4.350 3.195 2.641 4.389 0.039 12 0 "[ . 1 . 2]" 1
378 1 66 LEU QB 1 66 LEU QD . . 2.880 1.969 1.905 2.119 . 0 0 "[ . 1 . 2]" 1
379 1 66 LEU QB 1 67 ILE H . . 3.200 2.613 2.495 2.782 . 0 0 "[ . 1 . 2]" 1
380 1 67 ILE H 1 67 ILE HB . . 3.320 2.384 2.348 2.422 . 0 0 "[ . 1 . 2]" 1
381 1 67 ILE H 1 67 ILE MD . . 3.830 3.461 3.393 3.502 . 0 0 "[ . 1 . 2]" 1
382 1 67 ILE H 1 67 ILE HG12 . . 4.460 3.762 3.700 3.809 . 0 0 "[ . 1 . 2]" 1
383 1 67 ILE H 1 67 ILE QG . . 3.750 2.375 2.301 2.437 . 0 0 "[ . 1 . 2]" 1
384 1 67 ILE H 1 67 ILE HG13 . . 4.460 2.401 2.324 2.467 . 0 0 "[ . 1 . 2]" 1
385 1 67 ILE H 1 67 ILE MG . . 3.930 3.801 3.787 3.815 . 0 0 "[ . 1 . 2]" 1
386 1 67 ILE H 1 68 PHE H . . 3.650 2.927 2.860 2.981 . 0 0 "[ . 1 . 2]" 1
387 1 67 ILE HA 1 67 ILE MD . . 3.810 3.832 3.825 3.840 0.030 2 0 "[ . 1 . 2]" 1
388 1 67 ILE HA 1 67 ILE HG12 . . 4.070 2.527 2.496 2.570 . 0 0 "[ . 1 . 2]" 1
389 1 67 ILE HA 1 67 ILE QG . . 3.520 2.310 2.294 2.327 . 0 0 "[ . 1 . 2]" 1
390 1 67 ILE HA 1 67 ILE HG13 . . 4.070 2.675 2.653 2.708 . 0 0 "[ . 1 . 2]" 1
391 1 67 ILE HA 1 67 ILE MG . . 3.330 2.602 2.530 2.628 . 0 0 "[ . 1 . 2]" 1
392 1 67 ILE HA 1 70 GLU H . . 4.320 4.127 4.045 4.257 . 0 0 "[ . 1 . 2]" 1
393 1 67 ILE HA 1 70 GLU QB . . 3.530 3.219 2.908 3.461 . 0 0 "[ . 1 . 2]" 1
394 1 67 ILE HB 1 67 ILE MD . . 3.360 2.361 2.327 2.385 . 0 0 "[ . 1 . 2]" 1
395 1 67 ILE HB 1 68 PHE H . . 3.720 2.604 2.547 2.660 . 0 0 "[ . 1 . 2]" 1
396 1 67 ILE MD 1 85 MET HA . . 3.860 3.078 2.585 3.506 . 0 0 "[ . 1 . 2]" 1
397 1 67 ILE MD 1 90 ILE HA . . 3.610 3.306 3.057 3.540 . 0 0 "[ . 1 . 2]" 1
398 1 67 ILE MD 1 90 ILE QG . . 3.850 2.790 2.558 3.889 0.039 2 0 "[ . 1 . 2]" 1
399 1 67 ILE MD 1 93 ARG HD2 . . 4.370 2.951 2.358 3.810 . 0 0 "[ . 1 . 2]" 1
400 1 67 ILE MD 1 93 ARG HD3 . . 4.370 3.472 2.332 4.385 0.015 18 0 "[ . 1 . 2]" 1
401 1 67 ILE MD 1 94 TYR QD . . 4.270 3.831 3.477 4.124 . 0 0 "[ . 1 . 2]" 1
402 1 67 ILE MD 1 94 TYR QE . . 4.780 2.692 2.397 2.951 . 0 0 "[ . 1 . 2]" 1
403 1 67 ILE QG 1 67 ILE MG . . 3.300 2.320 2.301 2.336 . 0 0 "[ . 1 . 2]" 1
404 1 67 ILE QG 1 90 ILE MD . . 4.000 3.934 3.760 4.007 0.007 4 0 "[ . 1 . 2]" 1
405 1 67 ILE MG 1 68 PHE H . . 3.870 3.006 2.965 3.066 . 0 0 "[ . 1 . 2]" 1
406 1 67 ILE MG 1 83 LEU MD2 . . 3.260 2.102 2.079 2.130 . 0 0 "[ . 1 . 2]" 1
407 1 67 ILE MG 1 83 LEU HG . . 4.390 4.499 4.478 4.522 0.132 20 0 "[ . 1 . 2]" 1
408 1 67 ILE MG 1 84 ASP H . . 4.000 3.134 3.026 3.254 . 0 0 "[ . 1 . 2]" 1
409 1 67 ILE MG 1 85 MET HA . . 3.720 3.427 3.172 3.637 . 0 0 "[ . 1 . 2]" 1
410 1 67 ILE MG 1 85 MET HG2 . . 3.830 2.534 2.383 2.806 . 0 0 "[ . 1 . 2]" 1
411 1 67 ILE MG 1 85 MET HG3 . . 3.830 3.118 2.943 3.867 0.037 11 0 "[ . 1 . 2]" 1
412 1 68 PHE H 1 68 PHE HB2 . . 3.450 2.341 2.317 2.362 . 0 0 "[ . 1 . 2]" 1
413 1 68 PHE H 1 68 PHE HB3 . . 3.450 2.660 2.601 2.685 . 0 0 "[ . 1 . 2]" 1
414 1 68 PHE H 1 68 PHE QD . . 4.650 4.136 4.118 4.159 . 0 0 "[ . 1 . 2]" 1
415 1 68 PHE H 1 69 ASN H . . 3.530 2.933 2.889 2.997 . 0 0 "[ . 1 . 2]" 1
416 1 68 PHE H 1 83 LEU MD2 . . 4.180 4.217 4.203 4.239 0.059 19 0 "[ . 1 . 2]" 1
417 1 68 PHE HA 1 68 PHE QD . . 3.840 2.216 2.151 2.369 . 0 0 "[ . 1 . 2]" 1
418 1 68 PHE HA 1 71 TRP H . . 4.280 3.855 3.779 3.954 . 0 0 "[ . 1 . 2]" 1
419 1 68 PHE HA 1 71 TRP HB2 . . 4.530 4.220 4.082 4.317 . 0 0 "[ . 1 . 2]" 1
420 1 68 PHE HA 1 71 TRP HB3 . . 4.530 2.854 2.734 2.927 . 0 0 "[ . 1 . 2]" 1
421 1 68 PHE HA 1 71 TRP HE3 . . 4.250 2.946 2.864 3.030 . 0 0 "[ . 1 . 2]" 1
422 1 68 PHE HA 1 83 LEU MD2 . . 3.250 2.536 2.409 2.592 . 0 0 "[ . 1 . 2]" 1
423 1 68 PHE QB 1 69 ASN H . . 3.270 2.494 2.436 2.542 . 0 0 "[ . 1 . 2]" 1
424 1 68 PHE HB2 1 69 ASN H . . 3.830 3.809 3.750 3.847 0.017 16 0 "[ . 1 . 2]" 1
425 1 68 PHE HB2 1 85 MET ME . . 3.660 2.145 2.085 2.297 . 0 0 "[ . 1 . 2]" 1
426 1 68 PHE HB3 1 69 ASN H . . 3.830 2.528 2.468 2.580 . 0 0 "[ . 1 . 2]" 1
427 1 68 PHE HB3 1 85 MET ME . . 3.660 3.570 3.511 3.711 0.051 11 0 "[ . 1 . 2]" 1
428 1 68 PHE QD 1 69 ASN H . . 4.270 4.022 3.871 4.073 . 0 0 "[ . 1 . 2]" 1
429 1 68 PHE QD 1 69 ASN HA . . 4.360 4.300 3.947 4.366 0.006 6 0 "[ . 1 . 2]" 1
430 1 68 PHE QD 1 71 TRP HE3 . . 4.030 2.900 2.816 3.142 . 0 0 "[ . 1 . 2]" 1
431 1 68 PHE QD 1 83 LEU HG . . 3.520 3.517 3.439 3.550 0.030 3 0 "[ . 1 . 2]" 1
432 1 68 PHE HD1 1 85 MET ME . . 3.760 2.058 2.011 2.109 . 0 0 "[ . 1 . 2]" 1
433 1 68 PHE QE 1 71 TRP HE3 . . 3.620 3.656 3.620 3.682 0.062 2 0 "[ . 1 . 2]" 1
434 1 68 PHE QE 1 83 LEU HG . . 3.890 3.966 3.940 3.982 0.092 17 0 "[ . 1 . 2]" 1
435 1 68 PHE HE1 1 71 TRP HE3 . . 4.060 3.685 3.643 3.729 . 0 0 "[ . 1 . 2]" 1
436 1 68 PHE HE1 1 85 MET ME . . 3.860 3.382 3.175 3.601 . 0 0 "[ . 1 . 2]" 1
437 1 69 ASN H 1 69 ASN HB2 . . 3.680 2.497 2.362 2.583 . 0 0 "[ . 1 . 2]" 1
438 1 69 ASN H 1 69 ASN QB . . 3.140 2.246 2.196 2.351 . 0 0 "[ . 1 . 2]" 1
439 1 69 ASN H 1 69 ASN HB3 . . 3.680 2.652 2.416 3.568 . 0 0 "[ . 1 . 2]" 1
440 1 69 ASN H 1 70 GLU H . . 3.450 2.784 2.709 2.830 . 0 0 "[ . 1 . 2]" 1
441 1 69 ASN HA 1 72 GLU H . . 3.940 3.428 2.991 3.571 . 0 0 "[ . 1 . 2]" 1
442 1 69 ASN HA 1 72 GLU HB2 . . 4.310 2.459 2.164 2.709 . 0 0 "[ . 1 . 2]" 1
443 1 69 ASN HA 1 72 GLU QB . . 3.760 2.437 2.152 2.671 . 0 0 "[ . 1 . 2]" 1
444 1 69 ASN HA 1 72 GLU HB3 . . 4.310 4.015 3.795 4.249 . 0 0 "[ . 1 . 2]" 1
445 1 69 ASN QB 1 70 GLU H . . 3.530 2.630 2.507 2.876 . 0 0 "[ . 1 . 2]" 1
446 1 69 ASN HB2 1 70 GLU H . . 4.110 3.778 2.576 4.059 . 0 0 "[ . 1 . 2]" 1
447 1 69 ASN HB3 1 70 GLU H . . 4.110 2.802 2.559 3.506 . 0 0 "[ . 1 . 2]" 1
448 1 70 GLU H 1 70 GLU HB2 . . 3.720 2.487 2.383 2.685 . 0 0 "[ . 1 . 2]" 1
449 1 70 GLU H 1 70 GLU HB3 . . 3.720 3.022 2.450 3.641 . 0 0 "[ . 1 . 2]" 1
450 1 70 GLU H 1 70 GLU QG . . 4.090 3.350 2.433 4.001 . 0 0 "[ . 1 . 2]" 1
451 1 70 GLU HA 1 73 GLU H . . 4.340 3.665 3.427 3.945 . 0 0 "[ . 1 . 2]" 1
452 1 70 GLU QB 1 71 TRP H . . 3.450 2.546 2.287 2.757 . 0 0 "[ . 1 . 2]" 1
453 1 70 GLU HB2 1 71 TRP H . . 4.110 3.353 2.598 4.111 0.001 15 0 "[ . 1 . 2]" 1
454 1 70 GLU HB3 1 71 TRP H . . 4.110 2.957 2.307 3.648 . 0 0 "[ . 1 . 2]" 1
455 1 71 TRP H 1 71 TRP HB2 . . 3.380 2.630 2.573 2.674 . 0 0 "[ . 1 . 2]" 1
456 1 71 TRP H 1 71 TRP HB3 . . 3.380 2.355 2.321 2.381 . 0 0 "[ . 1 . 2]" 1
457 1 71 TRP H 1 71 TRP HD1 . . 5.280 5.092 5.010 5.152 . 0 0 "[ . 1 . 2]" 1
458 1 71 TRP H 1 71 TRP HE3 . . 4.580 4.451 4.397 4.525 . 0 0 "[ . 1 . 2]" 1
459 1 71 TRP H 1 72 GLU H . . 3.500 2.921 2.869 2.979 . 0 0 "[ . 1 . 2]" 1
460 1 71 TRP H 1 83 LEU MD2 . . 4.110 4.187 4.157 4.211 0.101 18 0 "[ . 1 . 2]" 1
461 1 71 TRP HA 1 71 TRP HD1 . . 3.550 3.029 2.949 3.087 . 0 0 "[ . 1 . 2]" 1
462 1 71 TRP HA 1 71 TRP HE1 . . 5.310 5.207 5.169 5.246 . 0 0 "[ . 1 . 2]" 1
463 1 71 TRP HA 1 74 ARG H . . 3.910 3.759 3.625 3.888 . 0 0 "[ . 1 . 2]" 1
464 1 71 TRP HA 1 81 LEU QD . . 3.930 2.548 2.245 3.505 . 0 0 "[ . 1 . 2]" 1
465 1 71 TRP QB 1 71 TRP HD1 . . 3.420 2.746 2.723 2.774 . 0 0 "[ . 1 . 2]" 1
466 1 71 TRP QB 1 71 TRP HE1 . . 4.570 4.454 4.437 4.466 . 0 0 "[ . 1 . 2]" 1
467 1 71 TRP QB 1 71 TRP HE3 . . 3.420 2.424 2.407 2.442 . 0 0 "[ . 1 . 2]" 1
468 1 71 TRP QB 1 72 GLU H . . 3.390 2.631 2.588 2.671 . 0 0 "[ . 1 . 2]" 1
469 1 71 TRP QB 1 83 LEU MD2 . . 3.070 2.283 2.261 2.308 . 0 0 "[ . 1 . 2]" 1
470 1 71 TRP HB2 1 71 TRP HE3 . . 4.000 4.006 3.995 4.026 0.026 2 0 "[ . 1 . 2]" 1
471 1 71 TRP HB2 1 72 GLU H . . 4.010 4.048 4.010 4.068 0.058 19 0 "[ . 1 . 2]" 1
472 1 71 TRP HB2 1 83 LEU MD2 . . 3.520 2.586 2.535 2.653 . 0 0 "[ . 1 . 2]" 1
473 1 71 TRP HB3 1 71 TRP HE3 . . 4.000 2.444 2.427 2.464 . 0 0 "[ . 1 . 2]" 1
474 1 71 TRP HB3 1 72 GLU H . . 4.010 2.665 2.620 2.709 . 0 0 "[ . 1 . 2]" 1
475 1 71 TRP HB3 1 83 LEU MD2 . . 3.520 2.542 2.508 2.606 . 0 0 "[ . 1 . 2]" 1
476 1 71 TRP HD1 1 81 LEU HB2 . . 4.270 4.319 4.018 4.413 0.143 20 0 "[ . 1 . 2]" 1
477 1 71 TRP HD1 1 81 LEU QB . . 3.560 2.927 2.511 3.080 . 0 0 "[ . 1 . 2]" 1
478 1 71 TRP HD1 1 81 LEU HB3 . . 4.270 2.978 2.536 3.143 . 0 0 "[ . 1 . 2]" 1
479 1 71 TRP HD1 1 81 LEU MD1 . . 3.870 3.598 2.081 3.897 0.027 4 0 "[ . 1 . 2]" 1
480 1 71 TRP HD1 1 81 LEU QD . . 3.130 2.237 2.075 2.292 . 0 0 "[ . 1 . 2]" 1
481 1 71 TRP HD1 1 81 LEU MD2 . . 3.870 2.540 2.248 4.074 0.204 19 0 "[ . 1 . 2]" 1
482 1 71 TRP HD1 1 81 LEU HG . . 3.360 2.279 2.209 2.611 . 0 0 "[ . 1 . 2]" 1
483 1 71 TRP HD1 1 83 LEU HA . . 3.920 3.965 3.936 3.995 0.075 19 0 "[ . 1 . 2]" 1
484 1 71 TRP HD1 1 83 LEU HB2 . . 4.980 3.635 3.546 3.768 . 0 0 "[ . 1 . 2]" 1
485 1 71 TRP HD1 1 83 LEU MD2 . . 4.280 3.637 3.575 3.750 . 0 0 "[ . 1 . 2]" 1
486 1 71 TRP HE1 1 75 LYS QB . . 4.090 3.521 3.340 3.912 . 0 0 "[ . 1 . 2]" 1
487 1 71 TRP HE1 1 81 LEU H . . 5.090 4.835 4.705 5.106 0.016 2 0 "[ . 1 . 2]" 1
488 1 71 TRP HE1 1 81 LEU HB2 . . 4.540 4.555 4.269 4.641 0.101 6 0 "[ . 1 . 2]" 1
489 1 71 TRP HE1 1 81 LEU QB . . 3.730 2.853 2.590 2.939 . 0 0 "[ . 1 . 2]" 1
490 1 71 TRP HE1 1 81 LEU HB3 . . 4.540 2.883 2.612 2.972 . 0 0 "[ . 1 . 2]" 1
491 1 71 TRP HE1 1 81 LEU QD . . 4.330 3.655 3.494 3.756 . 0 0 "[ . 1 . 2]" 1
492 1 71 TRP HE1 1 82 ARG HA . . 3.920 3.336 3.123 3.579 . 0 0 "[ . 1 . 2]" 1
493 1 71 TRP HE1 1 82 ARG QB . . 4.780 4.838 4.786 4.875 0.095 18 0 "[ . 1 . 2]" 1
494 1 71 TRP HE1 1 83 LEU H . . 4.220 4.051 3.863 4.170 . 0 0 "[ . 1 . 2]" 1
495 1 71 TRP HE1 1 83 LEU HA . . 4.890 4.322 4.175 4.455 . 0 0 "[ . 1 . 2]" 1
496 1 71 TRP HE1 1 83 LEU HB2 . . 4.760 2.745 2.697 2.813 . 0 0 "[ . 1 . 2]" 1
497 1 71 TRP HE1 1 83 LEU HB3 . . 4.360 4.028 3.975 4.094 . 0 0 "[ . 1 . 2]" 1
498 1 71 TRP HE1 1 83 LEU MD2 . . 4.830 4.199 4.090 4.339 . 0 0 "[ . 1 . 2]" 1
499 1 71 TRP HE1 1 83 LEU HG . . 4.440 4.644 4.619 4.680 0.240 4 0 "[ . 1 . 2]" 1
500 1 71 TRP HE3 1 72 GLU H . . 3.850 2.908 2.810 2.992 . 0 0 "[ . 1 . 2]" 1
501 1 71 TRP HE3 1 72 GLU HA . . 3.970 3.627 3.502 3.777 . 0 0 "[ . 1 . 2]" 1
502 1 71 TRP HE3 1 72 GLU HB2 . . 5.010 4.290 3.879 4.469 . 0 0 "[ . 1 . 2]" 1
503 1 71 TRP HE3 1 72 GLU HB3 . . 5.010 5.055 5.021 5.091 0.081 14 0 "[ . 1 . 2]" 1
504 1 71 TRP HE3 1 72 GLU HG2 . . 4.310 2.740 2.254 3.616 . 0 0 "[ . 1 . 2]" 1
505 1 71 TRP HE3 1 72 GLU QG . . 3.550 2.361 2.241 2.531 . 0 0 "[ . 1 . 2]" 1
506 1 71 TRP HE3 1 72 GLU HG3 . . 4.310 3.424 2.437 4.095 . 0 0 "[ . 1 . 2]" 1
507 1 71 TRP HE3 1 83 LEU HB2 . . 5.360 4.545 4.443 4.683 . 0 0 "[ . 1 . 2]" 1
508 1 71 TRP HE3 1 83 LEU MD2 . . 3.860 2.877 2.845 2.954 . 0 0 "[ . 1 . 2]" 1
509 1 71 TRP HE3 1 83 LEU HG . . 3.940 3.528 3.417 3.714 . 0 0 "[ . 1 . 2]" 1
510 1 71 TRP HH2 1 83 LEU HB2 . . 5.210 4.490 4.364 4.587 . 0 0 "[ . 1 . 2]" 1
511 1 71 TRP HZ2 1 83 LEU H . . 5.300 4.959 4.781 5.124 . 0 0 "[ . 1 . 2]" 1
512 1 71 TRP HZ2 1 83 LEU HG . . 3.760 3.859 3.823 3.877 0.117 12 0 "[ . 1 . 2]" 1
513 1 71 TRP HZ3 1 83 LEU MD2 . . 3.700 3.878 3.869 3.892 0.192 3 0 "[ . 1 . 2]" 1
514 1 71 TRP HZ3 1 83 LEU HG . . 3.520 3.429 3.341 3.539 0.019 14 0 "[ . 1 . 2]" 1
515 1 72 GLU H 1 72 GLU HB2 . . 3.500 2.306 2.207 2.419 . 0 0 "[ . 1 . 2]" 1
516 1 72 GLU H 1 72 GLU QB . . 2.960 2.278 2.185 2.383 . 0 0 "[ . 1 . 2]" 1
517 1 72 GLU H 1 72 GLU HB3 . . 3.500 3.549 3.496 3.588 0.088 20 0 "[ . 1 . 2]" 1
518 1 72 GLU H 1 72 GLU QG . . 3.670 2.658 2.547 3.052 . 0 0 "[ . 1 . 2]" 1
519 1 72 GLU H 1 73 GLU H . . 3.510 3.042 2.998 3.102 . 0 0 "[ . 1 . 2]" 1
520 1 72 GLU HA 1 72 GLU HG2 . . 4.120 2.535 2.341 2.741 . 0 0 "[ . 1 . 2]" 1
521 1 72 GLU HA 1 72 GLU HG3 . . 4.120 3.433 2.965 3.703 . 0 0 "[ . 1 . 2]" 1
522 1 72 GLU HA 1 75 LYS H . . 4.360 3.945 3.674 4.088 . 0 0 "[ . 1 . 2]" 1
523 1 72 GLU HB2 1 73 GLU H . . 3.810 2.764 2.597 3.176 . 0 0 "[ . 1 . 2]" 1
524 1 72 GLU HB3 1 73 GLU H . . 3.810 3.277 2.993 3.401 . 0 0 "[ . 1 . 2]" 1
525 1 73 GLU H 1 73 GLU QB . . 3.040 2.382 2.135 2.507 . 0 0 "[ . 1 . 2]" 1
526 1 73 GLU H 1 73 GLU QG . . 3.650 2.593 2.283 3.855 0.205 10 0 "[ . 1 . 2]" 1
527 1 73 GLU H 1 74 ARG H . . 3.220 2.747 2.666 2.826 . 0 0 "[ . 1 . 2]" 1
528 1 73 GLU HA 1 76 LYS H . . 4.720 3.404 3.209 3.563 . 0 0 "[ . 1 . 2]" 1
529 1 73 GLU QB 1 74 ARG H . . 3.490 2.471 2.348 2.650 . 0 0 "[ . 1 . 2]" 1
530 1 73 GLU QG 1 74 ARG H . . 4.100 4.043 3.512 4.148 0.048 1 0 "[ . 1 . 2]" 1
531 1 74 ARG H 1 74 ARG HB2 . . 3.770 2.499 2.442 2.579 . 0 0 "[ . 1 . 2]" 1
532 1 74 ARG H 1 74 ARG QB . . 3.290 2.458 2.405 2.530 . 0 0 "[ . 1 . 2]" 1
533 1 74 ARG H 1 74 ARG HB3 . . 3.770 3.635 3.610 3.674 . 0 0 "[ . 1 . 2]" 1
534 1 74 ARG H 1 74 ARG QG . . 3.260 2.216 2.100 2.337 . 0 0 "[ . 1 . 2]" 1
535 1 74 ARG HA 1 74 ARG QG . . 3.640 2.796 2.192 2.898 . 0 0 "[ . 1 . 2]" 1
536 1 74 ARG QB 1 75 LYS H . . 3.860 2.384 2.237 2.713 . 0 0 "[ . 1 . 2]" 1
537 1 74 ARG QB 1 81 LEU QD . . 3.490 1.984 1.915 2.184 . 0 0 "[ . 1 . 2]" 1
538 1 74 ARG HB2 1 75 LYS H . . 4.600 2.431 2.277 2.790 . 0 0 "[ . 1 . 2]" 1
539 1 74 ARG HB3 1 75 LYS H . . 4.600 3.453 3.269 3.702 . 0 0 "[ . 1 . 2]" 1
540 1 74 ARG QG 1 75 LYS H . . 3.740 3.951 3.909 4.031 0.291 12 0 "[ . 1 . 2]" 1
541 1 75 LYS H 1 75 LYS HB2 . . 4.100 2.498 2.430 2.575 . 0 0 "[ . 1 . 2]" 1
542 1 75 LYS H 1 75 LYS HB3 . . 4.100 2.583 2.451 2.708 . 0 0 "[ . 1 . 2]" 1
543 1 75 LYS H 1 76 LYS H . . 3.570 2.867 2.776 2.931 . 0 0 "[ . 1 . 2]" 1
544 1 75 LYS HA 1 78 GLU QG . . 4.080 4.220 4.182 4.306 0.226 19 0 "[ . 1 . 2]" 1
545 1 75 LYS HA 1 79 PRO HA . . 4.180 3.720 3.518 4.159 . 0 0 "[ . 1 . 2]" 1
546 1 75 LYS HA 1 81 LEU H . . 4.550 3.588 3.506 3.667 . 0 0 "[ . 1 . 2]" 1
547 1 76 LYS H 1 76 LYS QB . . 3.290 2.281 2.204 2.391 . 0 0 "[ . 1 . 2]" 1
548 1 76 LYS H 1 76 LYS QG . . 3.940 3.429 2.464 4.017 0.077 5 0 "[ . 1 . 2]" 1
549 1 76 LYS H 1 77 SER H . . 3.680 2.773 2.724 2.813 . 0 0 "[ . 1 . 2]" 1
550 1 76 LYS H 1 78 GLU H . . 4.500 3.886 3.826 3.980 . 0 0 "[ . 1 . 2]" 1
551 1 76 LYS QB 1 77 SER H . . 4.050 2.800 2.666 3.051 . 0 0 "[ . 1 . 2]" 1
552 1 77 SER H 1 77 SER QB . . 3.610 2.449 2.294 2.869 . 0 0 "[ . 1 . 2]" 1
553 1 77 SER H 1 78 GLU H . . 3.220 2.593 2.500 2.648 . 0 0 "[ . 1 . 2]" 1
554 1 77 SER QB 1 78 GLU H . . 4.140 3.050 2.759 3.865 . 0 0 "[ . 1 . 2]" 1
555 1 78 GLU H 1 78 GLU HB2 . . 4.080 2.659 2.587 2.734 . 0 0 "[ . 1 . 2]" 1
556 1 78 GLU H 1 78 GLU QB . . 3.480 2.608 2.541 2.677 . 0 0 "[ . 1 . 2]" 1
557 1 78 GLU H 1 78 GLU HB3 . . 4.080 3.767 3.717 3.814 . 0 0 "[ . 1 . 2]" 1
558 1 78 GLU H 1 78 GLU HG2 . . 4.640 3.856 3.679 3.981 . 0 0 "[ . 1 . 2]" 1
559 1 78 GLU H 1 78 GLU QG . . 3.780 2.810 2.674 2.905 . 0 0 "[ . 1 . 2]" 1
560 1 78 GLU H 1 78 GLU HG3 . . 4.640 2.887 2.746 2.989 . 0 0 "[ . 1 . 2]" 1
561 1 78 GLU H 1 79 PRO HD2 . . 4.730 4.246 4.130 4.377 . 0 0 "[ . 1 . 2]" 1
562 1 78 GLU H 1 79 PRO QD . . 4.100 3.422 3.267 3.619 . 0 0 "[ . 1 . 2]" 1
563 1 78 GLU H 1 79 PRO HD3 . . 4.730 3.610 3.424 3.859 . 0 0 "[ . 1 . 2]" 1
564 1 78 GLU HA 1 78 GLU HG2 . . 4.130 2.566 2.498 2.616 . 0 0 "[ . 1 . 2]" 1
565 1 78 GLU HA 1 78 GLU HG3 . . 4.130 3.251 3.150 3.309 . 0 0 "[ . 1 . 2]" 1
566 1 78 GLU HA 1 79 PRO HD2 . . 3.560 2.181 2.116 2.231 . 0 0 "[ . 1 . 2]" 1
567 1 78 GLU HA 1 79 PRO QD . . 3.070 2.133 2.071 2.180 . 0 0 "[ . 1 . 2]" 1
568 1 78 GLU HA 1 79 PRO HD3 . . 3.560 3.018 2.941 3.090 . 0 0 "[ . 1 . 2]" 1
569 1 78 GLU HA 1 80 TRP H . . 4.350 3.693 3.563 3.800 . 0 0 "[ . 1 . 2]" 1
570 1 78 GLU HA 1 80 TRP HE3 . . 5.220 4.224 4.121 4.431 . 0 0 "[ . 1 . 2]" 1
571 1 78 GLU HA 1 80 TRP HH2 . . 4.850 3.325 3.230 3.510 . 0 0 "[ . 1 . 2]" 1
572 1 78 GLU HA 1 80 TRP HZ2 . . 4.740 3.666 3.534 3.817 . 0 0 "[ . 1 . 2]" 1
573 1 78 GLU HA 1 80 TRP HZ3 . . 4.760 3.642 3.526 3.936 . 0 0 "[ . 1 . 2]" 1
574 1 78 GLU QB 1 80 TRP H . . 4.530 3.461 3.220 3.673 . 0 0 "[ . 1 . 2]" 1
575 1 78 GLU QB 1 80 TRP HD1 . . 4.140 4.097 3.816 4.150 0.010 1 0 "[ . 1 . 2]" 1
576 1 78 GLU QB 1 80 TRP HZ2 . . 4.650 3.115 3.006 3.331 . 0 0 "[ . 1 . 2]" 1
577 1 78 GLU QG 1 80 TRP HZ2 . . 3.890 2.790 2.602 2.966 . 0 0 "[ . 1 . 2]" 1
578 1 78 GLU HG2 1 80 TRP HZ2 . . 4.610 2.818 2.622 3.003 . 0 0 "[ . 1 . 2]" 1
579 1 78 GLU HG3 1 80 TRP HZ2 . . 4.610 4.486 4.348 4.608 . 0 0 "[ . 1 . 2]" 1
580 1 79 PRO HA 1 81 LEU H . . 4.380 3.767 3.685 3.968 . 0 0 "[ . 1 . 2]" 1
581 1 79 PRO QD 1 80 TRP H . . 3.890 3.364 3.204 3.542 . 0 0 "[ . 1 . 2]" 1
582 1 79 PRO QD 1 80 TRP HE3 . . 4.430 3.172 3.118 3.283 . 0 0 "[ . 1 . 2]" 1
583 1 79 PRO QD 1 80 TRP HZ3 . . 4.140 2.583 2.520 2.695 . 0 0 "[ . 1 . 2]" 1
584 1 79 PRO HD2 1 80 TRP H . . 4.660 3.508 3.317 3.725 . 0 0 "[ . 1 . 2]" 1
585 1 79 PRO HD3 1 80 TRP H . . 4.660 4.325 4.233 4.429 . 0 0 "[ . 1 . 2]" 1
586 1 79 PRO QG 1 80 TRP H . . 3.820 3.313 2.918 3.654 . 0 0 "[ . 1 . 2]" 1
587 1 80 TRP H 1 80 TRP QB . . 3.440 2.724 2.570 2.875 . 0 0 "[ . 1 . 2]" 1
588 1 80 TRP H 1 81 LEU H . . 3.200 2.573 2.325 2.921 . 0 0 "[ . 1 . 2]" 1
589 1 80 TRP H 1 81 LEU QB . . 4.610 4.080 3.797 4.430 . 0 0 "[ . 1 . 2]" 1
590 1 80 TRP HA 1 80 TRP HD1 . . 4.470 4.457 4.443 4.467 . 0 0 "[ . 1 . 2]" 1
591 1 80 TRP HA 1 80 TRP HE3 . . 4.600 4.310 4.272 4.335 . 0 0 "[ . 1 . 2]" 1
592 1 80 TRP QB 1 80 TRP HD1 . . 3.580 2.659 2.643 2.679 . 0 0 "[ . 1 . 2]" 1
593 1 80 TRP QB 1 80 TRP HE3 . . 3.700 2.585 2.557 2.598 . 0 0 "[ . 1 . 2]" 1
594 1 80 TRP QB 1 81 LEU H . . 4.470 3.890 3.816 3.944 . 0 0 "[ . 1 . 2]" 1
595 1 80 TRP HD1 1 81 LEU HA . . 3.540 3.175 2.829 3.546 0.006 2 0 "[ . 1 . 2]" 1
596 1 80 TRP HD1 1 81 LEU QD . . 3.830 3.624 3.321 3.932 0.102 12 0 "[ . 1 . 2]" 1
597 1 81 LEU H 1 81 LEU HB2 . . 3.690 2.157 1.982 2.240 . 0 0 "[ . 1 . 2]" 1
598 1 81 LEU H 1 81 LEU QB . . 3.040 2.074 1.959 2.136 . 0 0 "[ . 1 . 2]" 1
599 1 81 LEU H 1 81 LEU HB3 . . 3.690 2.739 2.625 3.121 . 0 0 "[ . 1 . 2]" 1
600 1 81 LEU H 1 81 LEU QD . . 3.810 3.474 3.146 3.576 . 0 0 "[ . 1 . 2]" 1
601 1 81 LEU H 1 81 LEU HG . . 4.300 4.458 4.414 4.477 0.177 20 0 "[ . 1 . 2]" 1
602 1 81 LEU H 1 82 ARG H . . 4.700 4.629 4.606 4.683 . 0 0 "[ . 1 . 2]" 1
603 1 81 LEU HA 1 81 LEU MD1 . . 3.850 2.124 2.101 2.186 . 0 0 "[ . 1 . 2]" 1
604 1 81 LEU HA 1 81 LEU QD . . 3.060 2.097 2.036 2.123 . 0 0 "[ . 1 . 2]" 1
605 1 81 LEU HA 1 81 LEU MD2 . . 3.850 3.644 2.426 3.854 0.004 12 0 "[ . 1 . 2]" 1
606 1 81 LEU HA 1 82 ARG H . . 3.060 2.188 2.154 2.262 . 0 0 "[ . 1 . 2]" 1
607 1 81 LEU QB 1 82 ARG H . . 3.970 3.646 3.444 3.731 . 0 0 "[ . 1 . 2]" 1
608 1 81 LEU HB2 1 82 ARG H . . 4.760 4.311 4.243 4.479 . 0 0 "[ . 1 . 2]" 1
609 1 81 LEU HB3 1 82 ARG H . . 4.760 3.942 3.595 4.072 . 0 0 "[ . 1 . 2]" 1
610 1 81 LEU QD 1 82 ARG H . . 3.760 2.540 2.091 2.797 . 0 0 "[ . 1 . 2]" 1
611 1 82 ARG H 1 82 ARG QB . . 3.220 2.443 2.151 2.681 . 0 0 "[ . 1 . 2]" 1
612 1 82 ARG H 1 82 ARG QG . . 3.960 2.686 2.063 3.992 0.032 12 0 "[ . 1 . 2]" 1
613 1 82 ARG HA 1 83 LEU H . . 3.070 2.278 2.179 2.326 . 0 0 "[ . 1 . 2]" 1
614 1 82 ARG QB 1 83 LEU H . . 3.680 2.677 2.421 3.583 . 0 0 "[ . 1 . 2]" 1
615 1 82 ARG QG 1 83 LEU H . . 4.760 3.831 2.253 4.444 . 0 0 "[ . 1 . 2]" 1
616 1 83 LEU H 1 83 LEU HB2 . . 3.680 3.011 2.909 3.063 . 0 0 "[ . 1 . 2]" 1
617 1 83 LEU H 1 83 LEU HB3 . . 3.400 2.586 2.529 2.641 . 0 0 "[ . 1 . 2]" 1
618 1 83 LEU H 1 83 LEU MD2 . . 4.390 4.423 4.399 4.443 0.053 3 0 "[ . 1 . 2]" 1
619 1 83 LEU H 1 84 ASP H . . 5.200 4.328 4.256 4.415 . 0 0 "[ . 1 . 2]" 1
620 1 83 LEU HA 1 83 LEU MD1 . . 3.770 3.308 3.248 3.353 . 0 0 "[ . 1 . 2]" 1
621 1 83 LEU HA 1 83 LEU MD2 . . 3.100 2.316 2.276 2.361 . 0 0 "[ . 1 . 2]" 1
622 1 83 LEU HA 1 84 ASP H . . 3.250 2.224 2.187 2.250 . 0 0 "[ . 1 . 2]" 1
623 1 83 LEU HB2 1 83 LEU MD2 . . 3.370 2.435 2.409 2.476 . 0 0 "[ . 1 . 2]" 1
624 1 83 LEU HB2 1 84 ASP H . . 4.880 4.340 4.283 4.371 . 0 0 "[ . 1 . 2]" 1
625 1 83 LEU MD1 1 84 ASP QB . . 4.390 4.272 4.212 4.335 . 0 0 "[ . 1 . 2]" 1
626 1 83 LEU MD1 1 85 MET ME . . 3.340 1.974 1.940 1.991 . 0 0 "[ . 1 . 2]" 1
627 1 83 LEU MD2 1 84 ASP H . . 3.600 2.631 2.530 2.688 . 0 0 "[ . 1 . 2]" 1
628 1 83 LEU MD2 1 85 MET ME . . 3.340 2.059 2.015 2.150 . 0 0 "[ . 1 . 2]" 1
629 1 83 LEU MD2 1 85 MET HG2 . . 4.390 3.592 2.763 3.748 . 0 0 "[ . 1 . 2]" 1
630 1 83 LEU MD2 1 85 MET QG . . 3.850 2.887 2.726 2.973 . 0 0 "[ . 1 . 2]" 1
631 1 83 LEU MD2 1 85 MET HG3 . . 4.390 3.098 2.899 4.165 . 0 0 "[ . 1 . 2]" 1
632 1 83 LEU HG 1 85 MET ME . . 2.920 3.119 3.087 3.138 0.218 2 0 "[ . 1 . 2]" 1
633 1 84 ASP H 1 84 ASP HB2 . . 4.090 3.292 3.174 3.975 . 0 0 "[ . 1 . 2]" 1
634 1 84 ASP H 1 84 ASP HB3 . . 4.090 2.930 2.820 3.427 . 0 0 "[ . 1 . 2]" 1
635 1 84 ASP HA 1 85 MET H . . 3.230 2.170 2.105 2.211 . 0 0 "[ . 1 . 2]" 1
636 1 85 MET H 1 85 MET HG2 . . 4.460 4.065 2.772 4.196 . 0 0 "[ . 1 . 2]" 1
637 1 85 MET H 1 85 MET QG . . 3.850 2.994 2.495 3.128 . 0 0 "[ . 1 . 2]" 1
638 1 85 MET H 1 85 MET HG3 . . 4.460 3.091 2.833 3.228 . 0 0 "[ . 1 . 2]" 1
639 1 85 MET H 1 86 SER H . . 3.410 2.215 2.113 2.378 . 0 0 "[ . 1 . 2]" 1
640 1 86 SER H 1 89 ALA MB . . 3.690 3.271 2.948 3.586 . 0 0 "[ . 1 . 2]" 1
641 1 87 ASP H 1 87 ASP HB2 . . 4.160 2.572 2.035 3.586 . 0 0 "[ . 1 . 2]" 1
642 1 87 ASP H 1 87 ASP QB . . 3.540 2.414 2.009 2.540 . 0 0 "[ . 1 . 2]" 1
643 1 87 ASP H 1 87 ASP HB3 . . 4.160 3.426 2.429 3.603 . 0 0 "[ . 1 . 2]" 1
644 1 87 ASP H 1 88 LYS H . . 3.980 2.967 2.791 3.083 . 0 0 "[ . 1 . 2]" 1
645 1 87 ASP HA 1 90 ILE H . . 4.040 3.288 2.982 3.539 . 0 0 "[ . 1 . 2]" 1
646 1 87 ASP HA 1 90 ILE HB . . 3.920 2.832 2.459 3.236 . 0 0 "[ . 1 . 2]" 1
647 1 87 ASP HA 1 90 ILE MD . . 3.460 2.981 2.407 3.617 0.157 2 0 "[ . 1 . 2]" 1
648 1 87 ASP QB 1 88 LYS H . . 3.580 2.876 2.574 3.457 . 0 0 "[ . 1 . 2]" 1
649 1 87 ASP QB 1 91 PHE QE . . 3.740 2.965 2.800 3.109 . 0 0 "[ . 1 . 2]" 1
650 1 87 ASP HB2 1 88 LYS H . . 4.160 3.057 2.633 3.770 . 0 0 "[ . 1 . 2]" 1
651 1 87 ASP HB2 1 91 PHE QE . . 4.390 3.746 3.059 4.438 0.048 10 0 "[ . 1 . 2]" 1
652 1 87 ASP HB3 1 88 LYS H . . 4.160 3.718 3.031 4.019 . 0 0 "[ . 1 . 2]" 1
653 1 87 ASP HB3 1 91 PHE QE . . 4.390 3.221 2.884 4.412 0.022 5 0 "[ . 1 . 2]" 1
654 1 88 LYS H 1 88 LYS HB2 . . 3.580 2.426 2.297 2.579 . 0 0 "[ . 1 . 2]" 1
655 1 88 LYS H 1 88 LYS QB . . 3.040 2.378 2.174 2.526 . 0 0 "[ . 1 . 2]" 1
656 1 88 LYS H 1 88 LYS HB3 . . 3.580 3.503 2.575 3.611 0.031 13 0 "[ . 1 . 2]" 1
657 1 88 LYS H 1 89 ALA H . . 3.600 2.845 2.779 3.003 . 0 0 "[ . 1 . 2]" 1
658 1 88 LYS HA 1 91 PHE H . . 4.060 3.415 3.266 3.566 . 0 0 "[ . 1 . 2]" 1
659 1 88 LYS HA 1 91 PHE HB2 . . 4.770 2.685 2.518 2.930 . 0 0 "[ . 1 . 2]" 1
660 1 88 LYS HA 1 91 PHE QB . . 4.180 2.657 2.495 2.892 . 0 0 "[ . 1 . 2]" 1
661 1 88 LYS HA 1 91 PHE HB3 . . 4.770 4.233 4.070 4.473 . 0 0 "[ . 1 . 2]" 1
662 1 88 LYS HA 1 91 PHE QD . . 3.790 2.335 2.209 2.529 . 0 0 "[ . 1 . 2]" 1
663 1 88 LYS QB 1 89 ALA H . . 3.380 2.819 2.643 2.984 . 0 0 "[ . 1 . 2]" 1
664 1 88 LYS HB2 1 89 ALA H . . 3.890 3.037 2.802 3.933 0.043 6 0 "[ . 1 . 2]" 1
665 1 88 LYS HB3 1 89 ALA H . . 3.890 3.645 2.688 3.865 . 0 0 "[ . 1 . 2]" 1
666 1 89 ALA H 1 89 ALA MB . . 3.050 2.241 2.227 2.255 . 0 0 "[ . 1 . 2]" 1
667 1 89 ALA H 1 90 ILE H . . 3.380 2.621 2.592 2.668 . 0 0 "[ . 1 . 2]" 1
668 1 89 ALA H 1 90 ILE MD . . 4.750 3.613 3.461 4.019 . 0 0 "[ . 1 . 2]" 1
669 1 89 ALA HA 1 90 ILE MD . . 4.120 4.256 4.227 4.291 0.171 2 0 "[ . 1 . 2]" 1
670 1 89 ALA HA 1 92 ARG H . . 3.970 3.741 3.623 3.816 . 0 0 "[ . 1 . 2]" 1
671 1 89 ALA HA 1 92 ARG HB2 . . 4.160 4.079 3.857 4.175 0.015 20 0 "[ . 1 . 2]" 1
672 1 89 ALA HA 1 92 ARG QB . . 3.580 2.949 2.772 3.093 . 0 0 "[ . 1 . 2]" 1
673 1 89 ALA HA 1 92 ARG HB3 . . 4.160 3.027 2.826 3.188 . 0 0 "[ . 1 . 2]" 1
674 1 89 ALA MB 1 90 ILE H . . 3.510 2.660 2.574 2.747 . 0 0 "[ . 1 . 2]" 1
675 1 89 ALA MB 1 90 ILE MD . . 4.090 2.269 2.209 2.316 . 0 0 "[ . 1 . 2]" 1
676 1 90 ILE H 1 90 ILE HB . . 3.360 2.367 2.271 2.818 . 0 0 "[ . 1 . 2]" 1
677 1 90 ILE H 1 90 ILE MD . . 3.820 2.226 2.121 2.618 . 0 0 "[ . 1 . 2]" 1
678 1 90 ILE H 1 90 ILE QG . . 3.500 3.315 2.023 3.489 . 0 0 "[ . 1 . 2]" 1
679 1 90 ILE H 1 90 ILE MG . . 4.050 3.751 3.717 3.796 . 0 0 "[ . 1 . 2]" 1
680 1 90 ILE H 1 91 PHE H . . 3.520 2.645 2.558 2.716 . 0 0 "[ . 1 . 2]" 1
681 1 90 ILE HA 1 90 ILE MD . . 3.910 2.690 2.428 2.835 . 0 0 "[ . 1 . 2]" 1
682 1 90 ILE HA 1 90 ILE MG . . 3.500 2.550 2.263 2.624 . 0 0 "[ . 1 . 2]" 1
683 1 90 ILE HA 1 93 ARG H . . 4.700 3.652 3.564 3.738 . 0 0 "[ . 1 . 2]" 1
684 1 90 ILE HA 1 93 ARG QB . . 4.200 2.967 2.763 3.093 . 0 0 "[ . 1 . 2]" 1
685 1 90 ILE HB 1 90 ILE MD . . 3.410 2.587 2.467 3.298 . 0 0 "[ . 1 . 2]" 1
686 1 90 ILE HB 1 91 PHE H . . 3.520 2.715 2.607 2.767 . 0 0 "[ . 1 . 2]" 1
687 1 90 ILE QG 1 91 PHE H . . 4.490 4.467 3.626 4.566 0.076 16 0 "[ . 1 . 2]" 1
688 1 90 ILE MG 1 91 PHE QD . . 4.020 3.154 2.963 4.027 0.007 2 0 "[ . 1 . 2]" 1
689 1 90 ILE MG 1 94 TYR QB . . 3.740 2.824 2.655 2.987 . 0 0 "[ . 1 . 2]" 1
690 1 90 ILE MG 1 94 TYR QD . . 3.830 2.475 2.343 2.699 . 0 0 "[ . 1 . 2]" 1
691 1 90 ILE MG 1 97 LEU HB2 . . 4.690 3.555 3.347 4.091 . 0 0 "[ . 1 . 2]" 1
692 1 90 ILE MG 1 97 LEU QB . . 4.100 2.489 2.223 3.025 . 0 0 "[ . 1 . 2]" 1
693 1 90 ILE MG 1 97 LEU HB3 . . 4.690 2.544 2.254 3.116 . 0 0 "[ . 1 . 2]" 1
694 1 90 ILE MG 1 97 LEU HG . . 3.130 2.707 2.337 3.129 . 0 0 "[ . 1 . 2]" 1
695 1 91 PHE H 1 91 PHE HB2 . . 3.810 2.694 2.645 2.742 . 0 0 "[ . 1 . 2]" 1
696 1 91 PHE H 1 91 PHE QB . . 3.290 2.625 2.584 2.666 . 0 0 "[ . 1 . 2]" 1
697 1 91 PHE H 1 91 PHE HB3 . . 3.810 3.631 3.604 3.647 . 0 0 "[ . 1 . 2]" 1
698 1 91 PHE H 1 92 ARG H . . 3.470 2.928 2.833 2.964 . 0 0 "[ . 1 . 2]" 1
699 1 91 PHE HA 1 91 PHE QD . . 3.160 2.331 2.270 2.398 . 0 0 "[ . 1 . 2]" 1
700 1 91 PHE HA 1 94 TYR H . . 4.290 3.969 3.764 4.149 . 0 0 "[ . 1 . 2]" 1
701 1 91 PHE HB2 1 92 ARG H . . 4.030 2.376 2.351 2.429 . 0 0 "[ . 1 . 2]" 1
702 1 91 PHE HB3 1 92 ARG H . . 4.030 3.568 3.504 3.677 . 0 0 "[ . 1 . 2]" 1
703 1 91 PHE QD 1 92 ARG QB . . 4.720 4.809 4.796 4.823 0.103 5 0 "[ . 1 . 2]" 1
704 1 91 PHE QD 1 97 LEU QB . . 4.330 3.983 3.356 4.336 0.006 17 0 "[ . 1 . 2]" 1
705 1 92 ARG H 1 92 ARG HB2 . . 3.720 2.242 2.216 2.305 . 0 0 "[ . 1 . 2]" 1
706 1 92 ARG H 1 92 ARG HB3 . . 3.720 2.525 2.461 2.563 . 0 0 "[ . 1 . 2]" 1
707 1 92 ARG H 1 92 ARG QG . . 3.760 3.865 3.852 3.889 0.129 11 0 "[ . 1 . 2]" 1
708 1 92 ARG H 1 93 ARG H . . 3.320 2.754 2.709 2.803 . 0 0 "[ . 1 . 2]" 1
709 1 92 ARG QB 1 93 ARG H . . 3.460 2.748 2.674 2.914 . 0 0 "[ . 1 . 2]" 1
710 1 92 ARG HB2 1 93 ARG H . . 4.220 3.922 3.863 4.052 . 0 0 "[ . 1 . 2]" 1
711 1 92 ARG HB3 1 93 ARG H . . 4.220 2.807 2.724 2.988 . 0 0 "[ . 1 . 2]" 1
712 1 93 ARG H 1 93 ARG HB2 . . 3.960 2.437 2.342 2.551 . 0 0 "[ . 1 . 2]" 1
713 1 93 ARG H 1 93 ARG QB . . 3.260 2.303 2.237 2.377 . 0 0 "[ . 1 . 2]" 1
714 1 93 ARG H 1 93 ARG HB3 . . 3.960 3.134 2.495 3.639 . 0 0 "[ . 1 . 2]" 1
715 1 93 ARG H 1 93 ARG QG . . 4.250 3.218 2.498 4.014 . 0 0 "[ . 1 . 2]" 1
716 1 93 ARG H 1 94 TYR H . . 3.190 2.565 2.457 2.628 . 0 0 "[ . 1 . 2]" 1
717 1 93 ARG QB 1 94 TYR H . . 3.740 2.686 2.587 2.783 . 0 0 "[ . 1 . 2]" 1
718 1 93 ARG HB2 1 94 TYR H . . 4.490 3.282 2.672 3.993 . 0 0 "[ . 1 . 2]" 1
719 1 93 ARG HB3 1 94 TYR H . . 4.490 3.214 2.688 3.753 . 0 0 "[ . 1 . 2]" 1
720 1 94 TYR H 1 94 TYR QB . . 3.640 2.606 2.572 2.660 . 0 0 "[ . 1 . 2]" 1
721 1 94 TYR HA 1 94 TYR QD . . 4.500 2.428 2.342 2.518 . 0 0 "[ . 1 . 2]" 1
722 1 94 TYR HA 1 95 PRO HD2 . . 3.820 2.164 2.135 2.213 . 0 0 "[ . 1 . 2]" 1
723 1 94 TYR HA 1 95 PRO QD . . 3.290 2.107 2.074 2.167 . 0 0 "[ . 1 . 2]" 1
724 1 94 TYR HA 1 95 PRO HD3 . . 3.820 2.910 2.726 3.091 . 0 0 "[ . 1 . 2]" 1
725 1 94 TYR HA 1 96 HIS HE1 . . 4.450 4.058 3.895 4.218 . 0 0 "[ . 1 . 2]" 1
726 1 94 TYR QB 1 96 HIS HE1 . . 3.850 2.198 2.104 2.296 . 0 0 "[ . 1 . 2]" 1
727 1 94 TYR QB 1 97 LEU H . . 4.700 3.141 3.070 3.227 . 0 0 "[ . 1 . 2]" 1
728 1 94 TYR QB 1 97 LEU MD1 . . 4.460 4.254 3.995 4.409 . 0 0 "[ . 1 . 2]" 1
729 1 94 TYR QB 1 97 LEU QD . . 3.660 3.246 3.077 3.379 . 0 0 "[ . 1 . 2]" 1
730 1 94 TYR QB 1 97 LEU MD2 . . 4.460 3.375 3.155 3.539 . 0 0 "[ . 1 . 2]" 1
731 1 94 TYR QB 1 97 LEU HG . . 3.420 3.268 3.075 3.437 0.017 14 0 "[ . 1 . 2]" 1
732 1 94 TYR QD 1 96 HIS HE1 . . 3.940 3.368 3.072 3.701 . 0 0 "[ . 1 . 2]" 1
733 1 94 TYR QD 1 97 LEU MD1 . . 5.200 5.092 4.884 5.218 0.018 8 0 "[ . 1 . 2]" 1
734 1 94 TYR QD 1 97 LEU QD . . 3.800 4.294 4.044 4.404 0.604 7 12 "[** * + *1** *.-* **]" 1
735 1 94 TYR QD 1 97 LEU MD2 . . 5.200 4.641 4.287 4.877 . 0 0 "[ . 1 . 2]" 1
736 1 94 TYR QD 1 97 LEU HG . . 4.120 4.107 3.756 4.163 0.043 11 0 "[ . 1 . 2]" 1
737 1 95 PRO QB 1 96 HIS H . . 3.700 3.628 3.559 3.731 0.031 12 0 "[ . 1 . 2]" 1
738 1 96 HIS H 1 96 HIS HB2 . . 3.690 3.582 3.563 3.617 . 0 0 "[ . 1 . 2]" 1
739 1 96 HIS H 1 96 HIS QB . . 3.120 2.417 2.364 2.541 . 0 0 "[ . 1 . 2]" 1
740 1 96 HIS H 1 96 HIS HB3 . . 3.690 2.457 2.399 2.596 . 0 0 "[ . 1 . 2]" 1
741 1 96 HIS H 1 97 LEU H . . 3.410 2.511 2.391 2.549 . 0 0 "[ . 1 . 2]" 1
742 1 96 HIS QB 1 96 HIS HD2 . . 3.300 2.485 2.468 2.503 . 0 0 "[ . 1 . 2]" 1
743 1 96 HIS HB2 1 96 HIS HD2 . . 3.890 2.531 2.518 2.546 . 0 0 "[ . 1 . 2]" 1
744 1 96 HIS HB3 1 96 HIS HD2 . . 3.890 3.617 3.519 3.704 . 0 0 "[ . 1 . 2]" 1
745 1 96 HIS HD2 1 97 LEU QD . . 3.400 3.486 3.366 3.679 0.279 6 0 "[ . 1 . 2]" 1
746 1 96 HIS HE1 1 97 LEU MD1 . . 5.300 5.112 4.935 5.292 . 0 0 "[ . 1 . 2]" 1
747 1 96 HIS HE1 1 97 LEU QD . . 4.270 2.627 2.310 3.015 . 0 0 "[ . 1 . 2]" 1
748 1 96 HIS HE1 1 97 LEU MD2 . . 5.300 2.636 2.315 3.034 . 0 0 "[ . 1 . 2]" 1
749 1 96 HIS HE1 1 97 LEU HG . . 4.010 4.057 4.029 4.097 0.087 18 0 "[ . 1 . 2]" 1
750 1 97 LEU H 1 97 LEU HB2 . . 3.940 2.058 2.022 2.131 . 0 0 "[ . 1 . 2]" 1
751 1 97 LEU H 1 97 LEU QB . . 3.310 2.004 1.977 2.034 . 0 0 "[ . 1 . 2]" 1
752 1 97 LEU H 1 97 LEU HB3 . . 3.940 2.792 2.552 2.979 . 0 0 "[ . 1 . 2]" 1
753 1 97 LEU H 1 97 LEU MD1 . . 4.180 4.230 4.193 4.260 0.080 20 0 "[ . 1 . 2]" 1
754 1 97 LEU H 1 97 LEU QD . . 3.450 3.414 3.289 3.546 0.096 19 0 "[ . 1 . 2]" 1
755 1 97 LEU H 1 97 LEU MD2 . . 4.180 3.607 3.429 3.822 . 0 0 "[ . 1 . 2]" 1
756 1 97 LEU H 1 97 LEU HG . . 4.260 4.355 4.331 4.390 0.130 8 0 "[ . 1 . 2]" 1
757 1 97 LEU H 1 98 ARG H . . 3.250 2.613 2.482 2.767 . 0 0 "[ . 1 . 2]" 1
758 1 97 LEU HA 1 97 LEU QD . . 2.940 2.006 1.925 2.085 . 0 0 "[ . 1 . 2]" 1
759 1 97 LEU QB 1 98 ARG H . . 4.430 3.026 2.289 3.562 . 0 0 "[ . 1 . 2]" 1
stop_
save_