NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622016 |
5tmx   |
30192 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5tmx
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 578
_Distance_constraint_stats_list.Viol_count 730
_Distance_constraint_stats_list.Viol_total 188.324
_Distance_constraint_stats_list.Viol_max 0.361
_Distance_constraint_stats_list.Viol_rms 0.0123
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0258
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 MET 0.075 0.075 2 0 "[ . 1]"
1 5 ALA 0.000 0.000 . 0 "[ . 1]"
1 6 SER 0.096 0.030 7 0 "[ . 1]"
1 7 MET 0.113 0.030 7 0 "[ . 1]"
1 8 LYS 0.000 0.000 . 0 "[ . 1]"
1 9 ASN 0.000 0.000 . 0 "[ . 1]"
1 10 ALA 0.000 0.000 . 0 "[ . 1]"
1 11 LYS 0.282 0.042 6 0 "[ . 1]"
1 12 GLN 0.070 0.016 1 0 "[ . 1]"
1 13 GLU 0.462 0.068 5 0 "[ . 1]"
1 14 HIS 0.081 0.059 2 0 "[ . 1]"
1 15 PHE 0.116 0.029 3 0 "[ . 1]"
1 17 LEU 0.328 0.066 3 0 "[ . 1]"
1 19 GLN 0.816 0.361 4 0 "[ . 1]"
1 20 GLU 1.460 0.090 10 0 "[ . 1]"
1 21 TRP 1.463 0.066 3 0 "[ . 1]"
1 22 VAL 1.346 0.361 4 0 "[ . 1]"
1 23 GLU 0.002 0.002 5 0 "[ . 1]"
1 24 LEU 0.423 0.041 6 0 "[ . 1]"
1 25 MET 0.572 0.092 4 0 "[ . 1]"
1 26 VAL 0.000 0.000 . 0 "[ . 1]"
1 27 GLU 0.015 0.008 3 0 "[ . 1]"
1 28 ALA 0.404 0.048 10 0 "[ . 1]"
1 29 LYS 0.072 0.023 2 0 "[ . 1]"
1 30 GLU 0.000 0.000 . 0 "[ . 1]"
1 31 ALA 0.000 0.000 . 0 "[ . 1]"
1 32 ASN 0.347 0.048 10 0 "[ . 1]"
1 33 ILE 0.769 0.052 3 0 "[ . 1]"
1 34 SER 0.211 0.044 6 0 "[ . 1]"
1 35 PRO 1.400 0.077 5 0 "[ . 1]"
1 36 GLU 0.602 0.076 7 0 "[ . 1]"
1 37 GLU 0.477 0.077 4 0 "[ . 1]"
1 38 ILE 0.508 0.072 3 0 "[ . 1]"
1 39 ARG 0.734 0.077 5 0 "[ . 1]"
1 40 LYS 0.399 0.058 9 0 "[ . 1]"
1 41 TYR 1.184 0.072 3 0 "[ . 1]"
1 42 LEU 0.557 0.062 4 0 "[ . 1]"
1 43 LEU 0.000 0.000 . 0 "[ . 1]"
1 44 LEU 0.859 0.136 2 0 "[ . 1]"
1 45 ASN 1.397 0.136 2 0 "[ . 1]"
1 46 LYS 0.227 0.064 8 0 "[ . 1]"
1 47 LYS 0.232 0.044 2 0 "[ . 1]"
1 48 SER 0.020 0.013 3 0 "[ . 1]"
1 49 ALA 0.000 0.000 . 0 "[ . 1]"
1 50 HIS 0.000 0.000 . 0 "[ . 1]"
1 51 PRO 0.317 0.123 6 0 "[ . 1]"
1 52 GLY 0.317 0.123 6 0 "[ . 1]"
1 54 ALA 0.000 0.000 . 0 "[ . 1]"
1 55 ALA 0.000 0.000 . 0 "[ . 1]"
2 5 ALA 0.000 0.000 . 0 "[ . 1]"
2 6 SER 0.086 0.066 7 0 "[ . 1]"
2 7 MET 0.086 0.066 7 0 "[ . 1]"
2 8 LYS 0.050 0.027 2 0 "[ . 1]"
2 9 ASN 0.027 0.027 2 0 "[ . 1]"
2 10 ALA 0.000 0.000 . 0 "[ . 1]"
2 11 LYS 0.410 0.078 9 0 "[ . 1]"
2 12 GLN 0.304 0.078 9 0 "[ . 1]"
2 13 GLU 0.475 0.082 2 0 "[ . 1]"
2 14 HIS 0.101 0.082 2 0 "[ . 1]"
2 15 PHE 0.034 0.013 5 0 "[ . 1]"
2 17 LEU 0.055 0.024 7 0 "[ . 1]"
2 19 GLN 0.289 0.064 9 0 "[ . 1]"
2 20 GLU 1.409 0.076 7 0 "[ . 1]"
2 21 TRP 1.280 0.064 10 0 "[ . 1]"
2 22 VAL 0.731 0.106 9 0 "[ . 1]"
2 23 GLU 0.002 0.002 8 0 "[ . 1]"
2 24 LEU 0.568 0.063 4 0 "[ . 1]"
2 25 MET 0.645 0.106 9 0 "[ . 1]"
2 26 VAL 0.000 0.000 . 0 "[ . 1]"
2 27 GLU 0.000 0.000 . 0 "[ . 1]"
2 28 ALA 0.417 0.043 1 0 "[ . 1]"
2 29 LYS 0.324 0.051 6 0 "[ . 1]"
2 30 GLU 0.000 0.000 . 0 "[ . 1]"
2 31 ALA 0.000 0.000 . 0 "[ . 1]"
2 32 ASN 0.624 0.051 6 0 "[ . 1]"
2 33 ILE 0.899 0.062 4 0 "[ . 1]"
2 34 SER 0.364 0.077 4 0 "[ . 1]"
2 35 PRO 1.431 0.079 1 0 "[ . 1]"
2 36 GLU 0.431 0.071 9 0 "[ . 1]"
2 37 GLU 0.306 0.044 6 0 "[ . 1]"
2 38 ILE 0.526 0.065 8 0 "[ . 1]"
2 39 ARG 0.874 0.079 1 0 "[ . 1]"
2 40 LYS 0.345 0.062 2 0 "[ . 1]"
2 41 TYR 1.167 0.065 8 0 "[ . 1]"
2 42 LEU 0.727 0.072 6 0 "[ . 1]"
2 43 LEU 0.047 0.047 3 0 "[ . 1]"
2 44 LEU 0.083 0.036 2 0 "[ . 1]"
2 45 ASN 0.775 0.076 6 0 "[ . 1]"
2 46 LYS 0.061 0.048 5 0 "[ . 1]"
2 47 LYS 0.382 0.076 6 0 "[ . 1]"
2 48 SER 0.071 0.056 7 0 "[ . 1]"
2 49 ALA 0.000 0.000 . 0 "[ . 1]"
2 50 HIS 0.000 0.000 . 0 "[ . 1]"
2 51 PRO 0.237 0.059 10 0 "[ . 1]"
2 52 GLY 0.237 0.059 10 0 "[ . 1]"
2 54 ALA 0.000 0.000 . 0 "[ . 1]"
2 55 ALA 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 MET H 1 4 MET QB . . 3.200 2.420 2.183 3.275 0.075 2 0 "[ . 1]" 1
2 1 4 MET QB 1 5 ALA H . . 4.320 3.450 2.516 3.826 . 0 0 "[ . 1]" 1
3 1 5 ALA H 1 6 SER H . . 5.500 4.188 2.799 4.677 . 0 0 "[ . 1]" 1
4 1 5 ALA MB 1 6 SER H . . 4.300 2.668 2.079 2.984 . 0 0 "[ . 1]" 1
5 1 6 SER HA 1 7 MET H . . 3.430 2.865 2.218 3.460 0.030 7 0 "[ . 1]" 1
6 1 6 SER QB 1 7 MET H . . 5.500 3.099 2.479 3.914 . 0 0 "[ . 1]" 1
7 1 7 MET H 1 7 MET QB . . 3.290 2.461 2.182 3.307 0.017 4 0 "[ . 1]" 1
8 1 7 MET H 1 7 MET QG . . 4.560 2.914 2.163 4.026 . 0 0 "[ . 1]" 1
9 1 8 LYS H 1 8 LYS QB . . 3.860 2.388 2.168 2.794 . 0 0 "[ . 1]" 1
10 1 8 LYS HA 1 8 LYS QD . . 4.490 3.831 2.281 4.281 . 0 0 "[ . 1]" 1
11 1 8 LYS HA 1 8 LYS QG . . 3.900 2.551 2.359 3.390 . 0 0 "[ . 1]" 1
12 1 8 LYS QB 1 9 ASN H . . 3.980 3.196 2.513 3.870 . 0 0 "[ . 1]" 1
13 1 9 ASN H 1 9 ASN QB . . 3.590 2.464 2.148 2.741 . 0 0 "[ . 1]" 1
14 1 9 ASN QB 1 10 ALA H . . 3.910 3.239 2.517 3.704 . 0 0 "[ . 1]" 1
15 1 10 ALA H 1 10 ALA MB . . 3.610 2.418 2.190 2.827 . 0 0 "[ . 1]" 1
16 1 10 ALA MB 1 11 LYS H . . 3.950 2.638 2.193 3.258 . 0 0 "[ . 1]" 1
17 1 11 LYS HA 1 12 GLN H . . 3.300 2.235 2.134 2.411 . 0 0 "[ . 1]" 1
18 1 11 LYS HA 1 12 GLN QB . . 4.580 4.362 4.181 4.500 . 0 0 "[ . 1]" 1
19 1 11 LYS HA 1 12 GLN QG . . 4.680 3.859 3.434 4.589 . 0 0 "[ . 1]" 1
20 1 11 LYS QB 1 12 GLN H . . 3.750 3.264 2.318 3.701 . 0 0 "[ . 1]" 1
21 1 11 LYS QB 1 12 GLN QB . . 5.340 5.127 4.469 5.356 0.016 1 0 "[ . 1]" 1
22 1 11 LYS QG 1 12 GLN H . . 4.160 2.768 2.280 3.648 . 0 0 "[ . 1]" 1
23 1 11 LYS QG 1 12 GLN HA . . 4.240 4.115 3.772 4.255 0.015 7 0 "[ . 1]" 1
24 1 11 LYS QG 1 13 GLU H . . 5.110 4.367 2.211 5.151 0.041 3 0 "[ . 1]" 1
25 1 11 LYS QG 1 13 GLU HA . . 4.710 4.580 3.775 4.752 0.042 6 0 "[ . 1]" 1
26 1 11 LYS QG 1 14 HIS H . . 5.500 5.026 4.142 5.509 0.009 5 0 "[ . 1]" 1
27 1 12 GLN H 1 12 GLN QB . . 3.500 2.637 2.411 3.207 . 0 0 "[ . 1]" 1
28 1 12 GLN H 1 12 GLN QG . . 4.000 2.440 2.018 3.127 . 0 0 "[ . 1]" 1
29 1 12 GLN HA 1 12 GLN QG . . 3.420 2.894 2.368 3.404 . 0 0 "[ . 1]" 1
30 1 12 GLN QG 1 13 GLU H . . 4.050 3.777 2.488 4.057 0.007 2 0 "[ . 1]" 1
31 1 12 GLN QG 1 14 HIS H . . 5.500 4.260 2.418 5.190 . 0 0 "[ . 1]" 1
32 1 13 GLU H 1 13 GLU QB . . 3.050 2.518 2.307 3.118 0.068 5 0 "[ . 1]" 1
33 1 13 GLU HA 1 13 GLU QB . . 2.590 2.371 2.308 2.422 . 0 0 "[ . 1]" 1
34 1 13 GLU HA 1 13 GLU HG2 . . 3.760 3.188 2.455 3.719 . 0 0 "[ . 1]" 1
35 1 13 GLU HA 1 13 GLU QG . . 3.190 2.607 2.357 3.111 . 0 0 "[ . 1]" 1
36 1 13 GLU HA 1 13 GLU HG3 . . 3.760 3.013 2.397 3.807 0.047 4 0 "[ . 1]" 1
37 1 13 GLU HA 1 14 HIS QB . . 5.340 4.940 4.317 5.399 0.059 2 0 "[ . 1]" 1
38 1 13 GLU HA 1 15 PHE QD . . 5.500 4.187 3.551 5.529 0.029 3 0 "[ . 1]" 1
39 1 13 GLU HA 1 15 PHE QE . . 5.500 3.443 2.679 5.276 . 0 0 "[ . 1]" 1
40 1 13 GLU QB 1 13 GLU QG . . 2.300 2.040 1.991 2.123 . 0 0 "[ . 1]" 1
41 1 13 GLU QB 1 15 PHE QD . . 5.170 4.186 3.172 5.057 . 0 0 "[ . 1]" 1
42 1 13 GLU QB 1 15 PHE QE . . 4.210 3.356 2.790 4.212 0.002 9 0 "[ . 1]" 1
43 1 13 GLU HB2 1 14 HIS HA . . 5.500 4.951 4.656 5.380 . 0 0 "[ . 1]" 1
44 1 13 GLU HB3 1 14 HIS HA . . 5.500 5.032 4.804 5.490 . 0 0 "[ . 1]" 1
45 1 13 GLU QG 1 15 PHE QE . . 5.100 3.854 2.827 5.113 0.013 1 0 "[ . 1]" 1
46 1 14 HIS H 1 14 HIS QB . . 3.390 2.518 2.298 3.279 . 0 0 "[ . 1]" 1
47 1 15 PHE H 1 15 PHE QB . . 3.510 2.864 2.576 3.384 . 0 0 "[ . 1]" 1
48 1 15 PHE HA 1 15 PHE QD . . 3.820 2.883 2.396 3.788 . 0 0 "[ . 1]" 1
49 1 15 PHE QB 1 17 LEU MD1 . . 4.820 4.065 2.716 4.590 . 0 0 "[ . 1]" 1
50 1 15 PHE QB 2 32 ASN QB . . 4.050 3.302 2.059 4.052 0.002 3 0 "[ . 1]" 1
51 1 15 PHE HB2 1 17 LEU MD1 . . 5.500 4.823 2.754 5.526 0.026 4 0 "[ . 1]" 1
52 1 15 PHE HB3 1 17 LEU MD1 . . 5.500 4.578 4.065 5.253 . 0 0 "[ . 1]" 1
53 1 17 LEU MD1 1 20 GLU H . . 5.090 4.628 2.917 5.119 0.029 7 0 "[ . 1]" 1
54 1 17 LEU MD1 1 20 GLU HB2 . . 5.270 4.061 2.274 4.709 . 0 0 "[ . 1]" 1
55 1 17 LEU MD1 1 20 GLU HB3 . . 3.830 3.429 2.417 3.842 0.012 10 0 "[ . 1]" 1
56 1 17 LEU MD1 1 21 TRP H . . 5.230 4.325 3.869 4.806 . 0 0 "[ . 1]" 1
57 1 17 LEU MD1 1 21 TRP HB2 . . 5.340 4.789 4.073 5.342 0.002 3 0 "[ . 1]" 1
58 1 17 LEU MD1 1 21 TRP HD1 . . 4.760 2.736 2.099 3.942 . 0 0 "[ . 1]" 1
59 1 17 LEU MD2 1 21 TRP HB3 . . 5.150 5.029 4.040 5.216 0.066 3 0 "[ . 1]" 1
60 1 19 GLN H 1 22 VAL QG . . 5.440 4.464 4.058 4.946 . 0 0 "[ . 1]" 1
61 1 19 GLN HA 1 21 TRP H . . 4.370 4.019 3.415 4.265 . 0 0 "[ . 1]" 1
62 1 19 GLN HA 1 22 VAL H . . 4.190 3.132 2.975 3.292 . 0 0 "[ . 1]" 1
63 1 19 GLN HA 1 22 VAL HA . . 5.500 5.513 5.273 5.602 0.102 10 0 "[ . 1]" 1
64 1 19 GLN HA 1 22 VAL QG . . 3.370 2.433 1.997 2.851 . 0 0 "[ . 1]" 1
65 1 19 GLN HA 1 23 GLU H . . 4.520 4.256 3.847 4.522 0.002 5 0 "[ . 1]" 1
66 1 19 GLN QB 1 22 VAL QG . . 4.840 3.480 2.712 4.208 . 0 0 "[ . 1]" 1
67 1 19 GLN QG 1 22 VAL H . . 5.500 4.539 3.983 5.086 . 0 0 "[ . 1]" 1
68 1 19 GLN QG 1 22 VAL MG1 . . 4.290 3.668 2.223 4.303 0.013 6 0 "[ . 1]" 1
69 1 19 GLN QG 1 22 VAL QG . . 3.400 2.816 2.099 3.761 0.361 4 0 "[ . 1]" 1
70 1 19 GLN QG 1 22 VAL MG2 . . 4.290 3.521 2.105 4.317 0.027 1 0 "[ . 1]" 1
71 1 20 GLU H 1 21 TRP H . . 3.770 2.807 2.609 3.016 . 0 0 "[ . 1]" 1
72 1 20 GLU H 1 21 TRP HB2 . . 5.190 4.641 4.492 4.831 . 0 0 "[ . 1]" 1
73 1 20 GLU H 1 22 VAL H . . 5.500 4.318 4.148 4.406 . 0 0 "[ . 1]" 1
74 1 20 GLU HA 1 20 GLU HG3 . . 2.710 2.743 2.711 2.800 0.090 10 0 "[ . 1]" 1
75 1 20 GLU HB2 1 21 TRP H . . 3.790 3.669 3.630 3.731 . 0 0 "[ . 1]" 1
76 1 20 GLU HB2 2 35 PRO HB3 . . 5.500 5.319 5.111 5.551 0.051 5 0 "[ . 1]" 1
77 1 20 GLU HB2 2 35 PRO HG2 . . 5.500 4.607 4.374 4.779 . 0 0 "[ . 1]" 1
78 1 20 GLU HB3 1 21 TRP H . . 3.550 2.443 2.287 2.625 . 0 0 "[ . 1]" 1
79 1 20 GLU HB3 1 21 TRP HA . . 4.150 4.090 4.026 4.134 . 0 0 "[ . 1]" 1
80 1 20 GLU HB3 1 21 TRP HB2 . . 5.500 4.405 4.306 4.526 . 0 0 "[ . 1]" 1
81 1 20 GLU HB3 1 21 TRP HB3 . . 5.500 5.535 5.489 5.563 0.063 8 0 "[ . 1]" 1
82 1 20 GLU HB3 1 21 TRP HD1 . . 4.600 3.856 3.617 4.122 . 0 0 "[ . 1]" 1
83 1 20 GLU HB3 1 24 LEU QD . . 4.520 3.826 3.425 4.208 . 0 0 "[ . 1]" 1
84 1 20 GLU HB3 2 35 PRO HB3 . . 4.460 3.735 3.504 4.103 . 0 0 "[ . 1]" 1
85 1 20 GLU HB3 2 35 PRO HG2 . . 5.500 3.818 3.476 4.073 . 0 0 "[ . 1]" 1
86 1 20 GLU HG2 1 21 TRP HA . . 5.500 5.240 4.944 5.438 . 0 0 "[ . 1]" 1
87 1 20 GLU HG2 2 35 PRO HA . . 5.210 5.140 4.935 5.231 0.021 3 0 "[ . 1]" 1
88 1 20 GLU HG2 2 35 PRO HB2 . . 3.760 2.487 2.249 2.618 . 0 0 "[ . 1]" 1
89 1 20 GLU HG2 2 35 PRO HB3 . . 5.500 3.760 3.599 3.939 . 0 0 "[ . 1]" 1
90 1 20 GLU HG2 2 36 GLU HA . . 4.740 4.761 4.628 4.803 0.063 2 0 "[ . 1]" 1
91 1 20 GLU HG3 2 35 PRO HB2 . . 3.310 2.575 2.433 2.702 . 0 0 "[ . 1]" 1
92 1 20 GLU HG3 2 35 PRO HB3 . . 5.500 3.845 3.651 4.019 . 0 0 "[ . 1]" 1
93 1 20 GLU HG3 2 36 GLU HA . . 5.490 5.359 5.195 5.503 0.013 10 0 "[ . 1]" 1
94 1 20 GLU HG3 2 39 ARG H . . 5.500 5.518 5.485 5.561 0.061 9 0 "[ . 1]" 1
95 1 21 TRP H 1 21 TRP HB2 . . 3.240 2.212 2.137 2.321 . 0 0 "[ . 1]" 1
96 1 21 TRP H 1 21 TRP HD1 . . 3.570 3.066 2.821 3.276 . 0 0 "[ . 1]" 1
97 1 21 TRP H 1 22 VAL H . . 3.290 2.885 2.785 3.014 . 0 0 "[ . 1]" 1
98 1 21 TRP HA 1 21 TRP HD1 . . 4.470 4.204 4.122 4.255 . 0 0 "[ . 1]" 1
99 1 21 TRP HA 1 21 TRP HE3 . . 3.550 2.699 2.594 2.790 . 0 0 "[ . 1]" 1
100 1 21 TRP HA 1 21 TRP HZ3 . . 4.780 4.720 4.572 4.799 0.019 10 0 "[ . 1]" 1
101 1 21 TRP HA 1 24 LEU QB . . 4.130 3.147 2.236 4.079 . 0 0 "[ . 1]" 1
102 1 21 TRP HA 1 24 LEU MD1 . . 4.070 2.808 2.338 3.272 . 0 0 "[ . 1]" 1
103 1 21 TRP HA 1 24 LEU MD2 . . 4.070 2.568 2.141 3.137 . 0 0 "[ . 1]" 1
104 1 21 TRP HA 1 24 LEU HG . . 5.140 3.546 2.230 4.907 . 0 0 "[ . 1]" 1
105 1 21 TRP HA 2 35 PRO HA . . 5.270 5.026 4.833 5.272 0.002 5 0 "[ . 1]" 1
106 1 21 TRP HA 2 35 PRO HB3 . . 5.500 3.458 3.203 3.645 . 0 0 "[ . 1]" 1
107 1 21 TRP HB2 1 21 TRP HD1 . . 3.600 2.590 2.570 2.608 . 0 0 "[ . 1]" 1
108 1 21 TRP HB2 1 22 VAL H . . 3.970 3.100 2.911 3.270 . 0 0 "[ . 1]" 1
109 1 21 TRP HB2 2 29 LYS QB . . 4.170 2.919 2.498 3.238 . 0 0 "[ . 1]" 1
110 1 21 TRP HB2 2 29 LYS QD . . 5.340 3.327 2.526 5.242 . 0 0 "[ . 1]" 1
111 1 21 TRP HB3 1 21 TRP HD1 . . 3.670 3.663 3.620 3.688 0.018 10 0 "[ . 1]" 1
112 1 21 TRP HB3 1 21 TRP HE3 . . 3.380 2.832 2.796 2.904 . 0 0 "[ . 1]" 1
113 1 21 TRP HB3 2 29 LYS QB . . 4.630 3.009 2.660 3.420 . 0 0 "[ . 1]" 1
114 1 21 TRP HE3 1 24 LEU MD1 . . 4.920 2.820 2.341 3.331 . 0 0 "[ . 1]" 1
115 1 21 TRP HE3 1 24 LEU MD2 . . 4.920 2.631 2.353 2.929 . 0 0 "[ . 1]" 1
116 1 21 TRP HE3 1 25 MET HA . . 5.500 5.133 4.697 5.420 . 0 0 "[ . 1]" 1
117 1 21 TRP HE3 1 25 MET HB2 . . 5.500 4.581 3.603 5.281 . 0 0 "[ . 1]" 1
118 1 21 TRP HE3 1 25 MET HB3 . . 5.500 4.253 3.450 5.288 . 0 0 "[ . 1]" 1
119 1 21 TRP HE3 2 25 MET HA . . 5.500 2.851 2.534 3.457 . 0 0 "[ . 1]" 1
120 1 21 TRP HE3 2 25 MET QG . . 5.500 3.355 2.311 5.090 . 0 0 "[ . 1]" 1
121 1 21 TRP HE3 2 28 ALA MB . . 4.290 3.608 3.342 3.982 . 0 0 "[ . 1]" 1
122 1 21 TRP HH2 1 38 ILE MG . . 3.120 2.401 2.261 2.618 . 0 0 "[ . 1]" 1
123 1 21 TRP HH2 2 25 MET HA . . 5.500 5.385 5.011 5.544 0.044 8 0 "[ . 1]" 1
124 1 21 TRP HH2 2 28 ALA HA . . 5.500 5.439 5.229 5.511 0.011 1 0 "[ . 1]" 1
125 1 21 TRP HH2 2 28 ALA MB . . 2.910 2.895 2.705 2.939 0.029 2 0 "[ . 1]" 1
126 1 21 TRP HH2 2 33 ILE HB . . 3.170 3.164 3.021 3.204 0.034 10 0 "[ . 1]" 1
127 1 21 TRP HZ2 1 38 ILE MG . . 4.220 3.887 3.715 4.073 . 0 0 "[ . 1]" 1
128 1 21 TRP HZ2 2 28 ALA HA . . 5.500 4.914 4.660 5.110 . 0 0 "[ . 1]" 1
129 1 21 TRP HZ2 2 28 ALA MB . . 3.000 2.878 2.754 3.011 0.011 3 0 "[ . 1]" 1
130 1 21 TRP HZ2 2 29 LYS HA . . 5.500 5.026 4.550 5.346 . 0 0 "[ . 1]" 1
131 1 21 TRP HZ2 2 33 ILE H . . 5.380 3.546 2.654 3.798 . 0 0 "[ . 1]" 1
132 1 21 TRP HZ2 2 35 PRO HA . . 4.920 3.568 3.338 3.944 . 0 0 "[ . 1]" 1
133 1 21 TRP HZ2 2 35 PRO HD2 . . 4.200 4.189 4.134 4.220 0.020 4 0 "[ . 1]" 1
134 1 21 TRP HZ2 2 35 PRO HG3 . . 4.400 4.411 4.209 4.459 0.059 3 0 "[ . 1]" 1
135 1 21 TRP HZ3 1 24 LEU MD1 . . 4.670 3.057 2.437 3.667 . 0 0 "[ . 1]" 1
136 1 21 TRP HZ3 1 24 LEU MD2 . . 4.670 3.005 2.616 3.411 . 0 0 "[ . 1]" 1
137 1 21 TRP HZ3 1 38 ILE HB . . 5.500 4.526 4.297 4.789 . 0 0 "[ . 1]" 1
138 1 21 TRP HZ3 2 25 MET HA . . 4.710 3.767 3.552 4.005 . 0 0 "[ . 1]" 1
139 1 21 TRP HZ3 2 25 MET QB . . 5.340 4.438 3.954 4.829 . 0 0 "[ . 1]" 1
140 1 21 TRP HZ3 2 28 ALA MB . . 3.480 3.351 3.186 3.485 0.005 7 0 "[ . 1]" 1
141 1 21 TRP HZ3 2 38 ILE HB . . 5.500 5.014 4.886 5.114 . 0 0 "[ . 1]" 1
142 1 21 TRP HZ3 2 38 ILE MG . . 4.680 4.656 4.592 4.715 0.035 8 0 "[ . 1]" 1
143 1 22 VAL HA 1 25 MET H . . 4.780 3.468 3.371 3.593 . 0 0 "[ . 1]" 1
144 1 22 VAL HA 1 25 MET HA . . 5.500 5.553 5.513 5.592 0.092 4 0 "[ . 1]" 1
145 1 23 GLU HA 1 26 VAL H . . 4.590 4.029 3.750 4.373 . 0 0 "[ . 1]" 1
146 1 24 LEU HA 2 39 ARG QB . . 5.500 5.008 4.427 5.523 0.023 8 0 "[ . 1]" 1
147 1 24 LEU HA 2 39 ARG QG . . 5.340 4.724 3.769 5.344 0.004 10 0 "[ . 1]" 1
148 1 24 LEU QB 2 35 PRO HB3 . . 4.790 4.396 4.164 4.592 . 0 0 "[ . 1]" 1
149 1 24 LEU QB 2 38 ILE HB . . 5.340 3.583 2.623 4.590 . 0 0 "[ . 1]" 1
150 1 24 LEU QB 2 38 ILE MD . . 4.990 4.356 3.810 4.996 0.006 9 0 "[ . 1]" 1
151 1 24 LEU HB2 2 35 PRO HB3 . . 5.500 5.197 4.787 5.541 0.041 6 0 "[ . 1]" 1
152 1 24 LEU QD 2 35 PRO HA . . 3.140 2.241 2.079 2.355 . 0 0 "[ . 1]" 1
153 1 24 LEU QD 2 35 PRO HG2 . . 4.180 3.894 3.872 3.905 . 0 0 "[ . 1]" 1
154 1 24 LEU MD1 2 35 PRO HA . . 3.680 2.929 2.090 3.711 0.031 3 0 "[ . 1]" 1
155 1 24 LEU MD1 2 38 ILE HB . . 3.800 2.299 2.110 2.550 . 0 0 "[ . 1]" 1
156 1 24 LEU MD1 2 38 ILE MG . . 3.720 2.589 2.045 3.259 . 0 0 "[ . 1]" 1
157 1 24 LEU MD2 2 35 PRO HA . . 3.680 3.030 2.322 3.715 0.035 7 0 "[ . 1]" 1
158 1 24 LEU MD2 2 38 ILE HB . . 3.800 2.553 2.339 2.799 . 0 0 "[ . 1]" 1
159 1 24 LEU MD2 2 38 ILE MD . . 3.370 2.509 2.358 2.777 . 0 0 "[ . 1]" 1
160 1 24 LEU MD2 2 38 ILE MG . . 3.720 2.748 2.123 3.437 . 0 0 "[ . 1]" 1
161 1 24 LEU HG 2 35 PRO HA . . 5.500 4.953 4.629 5.231 . 0 0 "[ . 1]" 1
162 1 25 MET HA 2 21 TRP HE3 . . 5.500 2.872 2.625 3.351 . 0 0 "[ . 1]" 1
163 1 25 MET HA 2 21 TRP HH2 . . 5.500 5.344 4.970 5.523 0.023 5 0 "[ . 1]" 1
164 1 25 MET HA 2 21 TRP HZ3 . . 4.710 3.734 3.606 3.922 . 0 0 "[ . 1]" 1
165 1 25 MET HA 2 25 MET QG . . 5.500 4.799 4.260 5.436 . 0 0 "[ . 1]" 1
166 1 25 MET QG 2 21 TRP HE3 . . 5.500 4.000 2.615 5.022 . 0 0 "[ . 1]" 1
167 1 25 MET QG 2 25 MET HA . . 5.500 4.951 4.380 5.512 0.012 4 0 "[ . 1]" 1
168 1 26 VAL HA 1 29 LYS H . . 5.290 4.057 3.613 4.778 . 0 0 "[ . 1]" 1
169 1 27 GLU HB2 2 42 LEU MD1 . . 4.370 3.136 2.250 4.378 0.008 3 0 "[ . 1]" 1
170 1 27 GLU HB2 2 42 LEU MD2 . . 4.370 2.863 2.212 3.739 . 0 0 "[ . 1]" 1
171 1 27 GLU HB3 2 42 LEU MD1 . . 4.370 2.606 2.202 3.419 . 0 0 "[ . 1]" 1
172 1 27 GLU HB3 2 42 LEU MD2 . . 4.370 2.499 2.260 2.994 . 0 0 "[ . 1]" 1
173 1 28 ALA HA 1 31 ALA H . . 3.750 3.416 3.254 3.660 . 0 0 "[ . 1]" 1
174 1 28 ALA HA 1 32 ASN HA . . 5.020 5.024 4.994 5.046 0.026 3 0 "[ . 1]" 1
175 1 28 ALA HA 1 33 ILE H . . 5.080 3.219 3.092 3.470 . 0 0 "[ . 1]" 1
176 1 28 ALA HA 1 33 ILE HB . . 3.630 3.312 3.173 3.632 0.002 7 0 "[ . 1]" 1
177 1 28 ALA HA 1 33 ILE MG . . 4.780 4.515 4.346 4.707 . 0 0 "[ . 1]" 1
178 1 28 ALA HA 2 21 TRP HH2 . . 5.500 5.307 5.061 5.506 0.006 3 0 "[ . 1]" 1
179 1 28 ALA HA 2 21 TRP HZ2 . . 5.500 4.900 4.531 5.132 . 0 0 "[ . 1]" 1
180 1 28 ALA HA 2 42 LEU HA . . 5.500 5.290 4.741 5.516 0.016 9 0 "[ . 1]" 1
181 1 28 ALA MB 1 32 ASN HA . . 4.880 4.891 4.821 4.928 0.048 10 0 "[ . 1]" 1
182 1 28 ALA MB 2 21 TRP HE3 . . 4.290 3.558 3.258 3.802 . 0 0 "[ . 1]" 1
183 1 28 ALA MB 2 21 TRP HH2 . . 2.910 2.825 2.580 2.949 0.039 3 0 "[ . 1]" 1
184 1 28 ALA MB 2 21 TRP HZ2 . . 3.000 2.906 2.756 3.015 0.015 7 0 "[ . 1]" 1
185 1 28 ALA MB 2 21 TRP HZ3 . . 3.480 3.269 3.047 3.486 0.006 2 0 "[ . 1]" 1
186 1 28 ALA MB 2 38 ILE MG . . 3.870 2.090 1.994 2.210 . 0 0 "[ . 1]" 1
187 1 29 LYS HA 1 32 ASN H . . 3.640 3.605 3.356 3.663 0.023 2 0 "[ . 1]" 1
188 1 29 LYS HA 2 21 TRP HZ2 . . 5.500 4.947 4.342 5.502 0.002 2 0 "[ . 1]" 1
189 1 30 GLU H 1 31 ALA H . . 3.110 2.625 2.437 2.809 . 0 0 "[ . 1]" 1
190 1 31 ALA H 1 32 ASN H . . 3.440 2.581 2.471 2.694 . 0 0 "[ . 1]" 1
191 1 31 ALA MB 1 32 ASN H . . 3.660 3.093 2.988 3.280 . 0 0 "[ . 1]" 1
192 1 31 ALA MB 2 42 LEU HA . . 4.490 3.470 2.945 3.947 . 0 0 "[ . 1]" 1
193 1 32 ASN H 1 32 ASN HA . . 2.840 2.211 2.187 2.229 . 0 0 "[ . 1]" 1
194 1 32 ASN HB2 1 33 ILE H . . 5.500 4.570 4.416 4.673 . 0 0 "[ . 1]" 1
195 1 32 ASN HB3 1 33 ILE H . . 5.500 4.463 4.304 4.583 . 0 0 "[ . 1]" 1
196 1 33 ILE H 2 21 TRP HZ2 . . 5.380 3.458 2.472 3.974 . 0 0 "[ . 1]" 1
197 1 33 ILE HB 2 21 TRP HH2 . . 3.170 3.155 2.895 3.201 0.031 4 0 "[ . 1]" 1
198 1 33 ILE MD 1 34 SER H . . 4.560 3.952 3.677 4.325 . 0 0 "[ . 1]" 1
199 1 33 ILE MD 2 41 TYR HB2 . . 4.410 4.081 3.721 4.439 0.029 4 0 "[ . 1]" 1
200 1 33 ILE MD 2 41 TYR HB3 . . 4.380 2.832 2.387 3.291 . 0 0 "[ . 1]" 1
201 1 33 ILE MD 2 41 TYR QD . . 2.630 2.641 2.567 2.676 0.046 9 0 "[ . 1]" 1
202 1 33 ILE MD 2 41 TYR QE . . 3.280 3.248 3.032 3.298 0.018 8 0 "[ . 1]" 1
203 1 33 ILE MD 2 42 LEU H . . 3.680 3.273 2.934 3.631 . 0 0 "[ . 1]" 1
204 1 33 ILE MD 2 42 LEU HB2 . . 4.710 3.599 2.907 4.618 . 0 0 "[ . 1]" 1
205 1 33 ILE MD 2 42 LEU HB3 . . 4.710 4.092 2.670 4.715 0.005 9 0 "[ . 1]" 1
206 1 33 ILE MD 2 45 ASN HB3 . . 4.010 2.558 2.137 3.391 . 0 0 "[ . 1]" 1
207 1 33 ILE MD 2 47 LYS QB . . 5.240 4.716 3.558 5.251 0.011 5 0 "[ . 1]" 1
208 1 33 ILE MD 2 47 LYS QE . . 5.500 4.837 3.996 5.524 0.024 8 0 "[ . 1]" 1
209 1 33 ILE MD 2 47 LYS QG . . 5.310 4.751 3.937 5.317 0.007 9 0 "[ . 1]" 1
210 1 33 ILE HG12 2 42 LEU H . . 4.890 4.902 4.732 4.942 0.052 3 0 "[ . 1]" 1
211 1 33 ILE HG12 2 42 LEU HA . . 5.500 3.995 3.567 4.516 . 0 0 "[ . 1]" 1
212 1 33 ILE MG 2 38 ILE MD . . 5.030 4.351 3.899 4.725 . 0 0 "[ . 1]" 1
213 1 33 ILE MG 2 41 TYR QD . . 2.870 2.530 2.060 2.876 0.006 7 0 "[ . 1]" 1
214 1 34 SER H 1 34 SER HB3 . . 4.060 3.676 3.571 3.925 . 0 0 "[ . 1]" 1
215 1 34 SER H 1 35 PRO HD3 . . 4.740 4.262 3.254 4.728 . 0 0 "[ . 1]" 1
216 1 34 SER HB2 1 37 GLU HB2 . . 5.500 3.546 3.081 4.062 . 0 0 "[ . 1]" 1
217 1 34 SER HB2 1 37 GLU HB3 . . 5.500 3.660 3.397 4.203 . 0 0 "[ . 1]" 1
218 1 34 SER HB2 2 37 GLU QG . . 5.500 5.497 5.257 5.544 0.044 6 0 "[ . 1]" 1
219 1 35 PRO HA 1 37 GLU H . . 5.500 4.134 3.923 4.383 . 0 0 "[ . 1]" 1
220 1 35 PRO HA 1 39 ARG H . . 4.180 4.233 4.218 4.257 0.077 5 0 "[ . 1]" 1
221 1 35 PRO HA 2 20 GLU HG2 . . 5.210 5.126 4.983 5.214 0.004 4 0 "[ . 1]" 1
222 1 35 PRO HA 2 21 TRP HA . . 5.270 5.076 4.921 5.284 0.014 4 0 "[ . 1]" 1
223 1 35 PRO HA 2 21 TRP HZ2 . . 4.920 3.536 3.294 3.924 . 0 0 "[ . 1]" 1
224 1 35 PRO HA 2 24 LEU MD1 . . 3.680 3.086 2.140 3.702 0.022 7 0 "[ . 1]" 1
225 1 35 PRO HA 2 24 LEU MD2 . . 3.680 2.940 2.314 3.730 0.050 8 0 "[ . 1]" 1
226 1 35 PRO HA 2 24 LEU HG . . 5.500 5.055 4.676 5.420 . 0 0 "[ . 1]" 1
227 1 35 PRO HA 2 38 ILE MD . . 5.450 5.348 5.072 5.468 0.018 6 0 "[ . 1]" 1
228 1 35 PRO HB2 1 36 GLU H . . 4.330 3.541 3.444 3.632 . 0 0 "[ . 1]" 1
229 1 35 PRO HB2 1 39 ARG H . . 4.760 4.456 4.242 4.701 . 0 0 "[ . 1]" 1
230 1 35 PRO HB2 2 20 GLU HG2 . . 3.760 2.417 2.236 2.532 . 0 0 "[ . 1]" 1
231 1 35 PRO HB2 2 20 GLU HG3 . . 3.310 2.590 2.415 2.853 . 0 0 "[ . 1]" 1
232 1 35 PRO HB3 1 36 GLU H . . 4.520 4.284 4.250 4.343 . 0 0 "[ . 1]" 1
233 1 35 PRO HB3 2 20 GLU HB2 . . 5.500 5.343 5.095 5.523 0.023 9 0 "[ . 1]" 1
234 1 35 PRO HB3 2 20 GLU HB3 . . 4.460 3.798 3.462 4.050 . 0 0 "[ . 1]" 1
235 1 35 PRO HB3 2 20 GLU HG2 . . 5.500 3.674 3.480 3.886 . 0 0 "[ . 1]" 1
236 1 35 PRO HB3 2 20 GLU HG3 . . 5.500 3.764 3.588 4.035 . 0 0 "[ . 1]" 1
237 1 35 PRO HB3 2 21 TRP HA . . 5.500 3.577 3.411 3.698 . 0 0 "[ . 1]" 1
238 1 35 PRO HB3 2 24 LEU HB2 . . 5.500 5.300 4.883 5.563 0.063 4 0 "[ . 1]" 1
239 1 35 PRO HD2 2 21 TRP HZ2 . . 4.200 4.094 3.968 4.207 0.007 1 0 "[ . 1]" 1
240 1 35 PRO HG2 1 36 GLU HB2 . . 5.500 3.838 3.652 4.155 . 0 0 "[ . 1]" 1
241 1 35 PRO HG2 1 36 GLU HB3 . . 5.500 4.817 4.586 5.061 . 0 0 "[ . 1]" 1
242 1 35 PRO HG2 2 20 GLU HB2 . . 5.500 4.866 4.677 5.055 . 0 0 "[ . 1]" 1
243 1 35 PRO HG2 2 20 GLU HB3 . . 5.500 4.098 3.851 4.318 . 0 0 "[ . 1]" 1
244 1 35 PRO HG3 2 21 TRP HZ2 . . 4.400 4.321 3.975 4.445 0.045 10 0 "[ . 1]" 1
245 1 36 GLU H 1 36 GLU QG . . 4.040 3.964 3.927 4.023 . 0 0 "[ . 1]" 1
246 1 36 GLU H 1 37 GLU H . . 3.740 2.867 2.798 2.939 . 0 0 "[ . 1]" 1
247 1 36 GLU HA 1 36 GLU QG . . 3.060 2.510 2.361 3.090 0.030 10 0 "[ . 1]" 1
248 1 36 GLU HA 1 39 ARG H . . 4.250 3.354 3.205 3.458 . 0 0 "[ . 1]" 1
249 1 36 GLU HA 1 39 ARG QB . . 4.210 2.299 2.099 2.710 . 0 0 "[ . 1]" 1
250 1 36 GLU HA 2 20 GLU HG2 . . 4.740 4.793 4.777 4.816 0.076 7 0 "[ . 1]" 1
251 1 36 GLU HA 2 20 GLU HG3 . . 5.490 5.316 4.997 5.460 . 0 0 "[ . 1]" 1
252 1 36 GLU HB2 1 37 GLU H . . 4.180 4.052 3.916 4.184 0.004 9 0 "[ . 1]" 1
253 1 36 GLU HB3 1 37 GLU H . . 4.180 2.867 2.720 3.027 . 0 0 "[ . 1]" 1
254 1 36 GLU QG 1 40 LYS QD . . 3.600 2.426 2.283 2.662 . 0 0 "[ . 1]" 1
255 1 36 GLU QG 1 40 LYS QE . . 4.170 3.840 3.531 4.185 0.015 10 0 "[ . 1]" 1
256 1 37 GLU H 1 38 ILE H . . 3.730 2.764 2.672 2.829 . 0 0 "[ . 1]" 1
257 1 37 GLU H 1 38 ILE MD . . 4.500 3.321 3.121 3.447 . 0 0 "[ . 1]" 1
258 1 37 GLU HA 1 40 LYS QD . . 3.520 2.578 2.445 2.814 . 0 0 "[ . 1]" 1
259 1 37 GLU HA 1 40 LYS QE . . 4.770 4.009 1.955 4.701 . 0 0 "[ . 1]" 1
260 1 37 GLU HA 1 40 LYS HG2 . . 4.220 2.633 2.354 2.949 . 0 0 "[ . 1]" 1
261 1 37 GLU HB2 1 38 ILE H . . 4.160 3.940 3.902 3.984 . 0 0 "[ . 1]" 1
262 1 37 GLU HB2 1 38 ILE MD . . 4.620 4.139 3.983 4.313 . 0 0 "[ . 1]" 1
263 1 37 GLU HB2 1 40 LYS QD . . 5.500 4.379 4.167 4.791 . 0 0 "[ . 1]" 1
264 1 37 GLU HB3 1 38 ILE H . . 4.160 2.624 2.559 2.682 . 0 0 "[ . 1]" 1
265 1 37 GLU HB3 1 38 ILE MD . . 4.620 2.672 2.562 2.843 . 0 0 "[ . 1]" 1
266 1 37 GLU HB3 1 40 LYS QD . . 5.500 5.229 5.065 5.532 0.032 6 0 "[ . 1]" 1
267 1 37 GLU QG 1 38 ILE HA . . 5.500 3.700 3.567 3.813 . 0 0 "[ . 1]" 1
268 1 37 GLU QG 1 38 ILE MD . . 3.770 3.609 3.478 3.729 . 0 0 "[ . 1]" 1
269 1 37 GLU QG 1 40 LYS QD . . 5.500 4.865 4.573 5.288 . 0 0 "[ . 1]" 1
270 1 37 GLU QG 1 41 TYR HB2 . . 4.460 4.163 3.667 4.385 . 0 0 "[ . 1]" 1
271 1 37 GLU QG 1 41 TYR HB3 . . 4.900 4.652 4.265 4.915 0.015 6 0 "[ . 1]" 1
272 1 37 GLU QG 1 41 TYR QD . . 3.940 3.779 3.335 3.946 0.006 8 0 "[ . 1]" 1
273 1 37 GLU QG 2 34 SER HB2 . . 5.500 5.536 5.513 5.577 0.077 4 0 "[ . 1]" 1
274 1 38 ILE H 1 38 ILE MD . . 3.310 1.775 1.733 1.829 . 0 0 "[ . 1]" 1
275 1 38 ILE H 1 38 ILE HG13 . . 2.920 2.926 2.886 2.941 0.021 5 0 "[ . 1]" 1
276 1 38 ILE H 1 39 ARG H . . 3.760 2.514 2.365 2.578 . 0 0 "[ . 1]" 1
277 1 38 ILE HA 1 41 TYR HA . . 5.500 5.499 5.239 5.572 0.072 3 0 "[ . 1]" 1
278 1 38 ILE HB 2 21 TRP HZ3 . . 5.500 5.016 4.842 5.131 . 0 0 "[ . 1]" 1
279 1 38 ILE HB 2 24 LEU MD1 . . 3.800 2.283 2.098 2.468 . 0 0 "[ . 1]" 1
280 1 38 ILE HB 2 24 LEU MD2 . . 3.800 2.534 2.366 2.701 . 0 0 "[ . 1]" 1
281 1 38 ILE HB 2 38 ILE MD . . 5.050 4.555 4.469 4.704 . 0 0 "[ . 1]" 1
282 1 38 ILE MD 1 39 ARG H . . 3.730 3.500 3.355 3.659 . 0 0 "[ . 1]" 1
283 1 38 ILE MD 2 24 LEU MD2 . . 3.370 2.495 2.365 2.721 . 0 0 "[ . 1]" 1
284 1 38 ILE MD 2 33 ILE MG . . 5.030 4.436 4.141 4.742 . 0 0 "[ . 1]" 1
285 1 38 ILE MD 2 35 PRO HA . . 5.450 5.346 5.224 5.457 0.007 6 0 "[ . 1]" 1
286 1 38 ILE MD 2 38 ILE HB . . 5.050 4.569 4.502 4.638 . 0 0 "[ . 1]" 1
287 1 38 ILE MD 2 38 ILE HG12 . . 4.390 2.292 2.159 2.408 . 0 0 "[ . 1]" 1
288 1 38 ILE HG12 2 38 ILE MD . . 4.390 2.292 2.161 2.554 . 0 0 "[ . 1]" 1
289 1 38 ILE MG 2 21 TRP HZ3 . . 4.680 4.656 4.564 4.713 0.033 4 0 "[ . 1]" 1
290 1 38 ILE MG 2 24 LEU MD1 . . 3.720 2.510 2.028 3.220 . 0 0 "[ . 1]" 1
291 1 38 ILE MG 2 24 LEU MD2 . . 3.720 2.909 2.130 3.458 . 0 0 "[ . 1]" 1
292 1 38 ILE MG 2 28 ALA MB . . 3.870 2.097 2.006 2.213 . 0 0 "[ . 1]" 1
293 1 39 ARG H 1 39 ARG QB . . 3.060 2.205 2.109 2.295 . 0 0 "[ . 1]" 1
294 1 39 ARG H 1 40 LYS H . . 3.940 2.970 2.898 3.063 . 0 0 "[ . 1]" 1
295 1 39 ARG H 2 20 GLU HG3 . . 5.500 5.468 5.270 5.530 0.030 2 0 "[ . 1]" 1
296 1 39 ARG HA 1 39 ARG HD2 . . 4.670 3.432 2.199 4.717 0.047 5 0 "[ . 1]" 1
297 1 39 ARG HA 1 39 ARG HG3 . . 4.140 2.865 2.386 3.295 . 0 0 "[ . 1]" 1
298 1 39 ARG HA 1 43 LEU H . . 5.500 4.595 3.877 5.366 . 0 0 "[ . 1]" 1
299 1 39 ARG QB 1 39 ARG HD2 . . 3.480 2.742 2.423 3.534 0.054 7 0 "[ . 1]" 1
300 1 39 ARG QB 1 39 ARG HD3 . . 3.480 2.887 2.313 3.459 . 0 0 "[ . 1]" 1
301 1 39 ARG QB 1 40 LYS H . . 2.920 2.654 2.486 2.850 . 0 0 "[ . 1]" 1
302 1 39 ARG QB 2 24 LEU HA . . 5.500 4.856 4.198 5.436 . 0 0 "[ . 1]" 1
303 1 40 LYS H 1 40 LYS QB . . 3.610 2.429 2.315 2.504 . 0 0 "[ . 1]" 1
304 1 40 LYS H 1 40 LYS HG2 . . 3.910 2.457 2.318 2.678 . 0 0 "[ . 1]" 1
305 1 40 LYS H 1 41 TYR H . . 4.270 2.663 2.588 2.755 . 0 0 "[ . 1]" 1
306 1 40 LYS HA 1 40 LYS HG2 . . 4.150 3.763 3.740 3.798 . 0 0 "[ . 1]" 1
307 1 40 LYS QB 1 41 TYR H . . 3.510 3.540 3.519 3.568 0.058 9 0 "[ . 1]" 1
308 1 40 LYS QB 1 41 TYR HA . . 5.500 4.681 4.565 4.823 . 0 0 "[ . 1]" 1
309 1 40 LYS HG2 1 41 TYR H . . 5.080 2.290 2.156 2.477 . 0 0 "[ . 1]" 1
310 1 40 LYS HG3 1 41 TYR H . . 4.580 2.948 2.825 3.139 . 0 0 "[ . 1]" 1
311 1 40 LYS HG3 1 41 TYR HA . . 4.600 3.688 3.367 3.866 . 0 0 "[ . 1]" 1
312 1 41 TYR H 1 42 LEU H . . 3.850 2.816 2.746 2.918 . 0 0 "[ . 1]" 1
313 1 41 TYR HA 1 44 LEU HB3 . . 5.120 2.916 2.501 3.445 . 0 0 "[ . 1]" 1
314 1 41 TYR HB2 2 33 ILE MD . . 4.410 4.039 3.702 4.433 0.023 5 0 "[ . 1]" 1
315 1 41 TYR HB3 1 45 ASN HB2 . . 5.500 5.098 4.626 5.526 0.026 2 0 "[ . 1]" 1
316 1 41 TYR HB3 1 45 ASN HB3 . . 5.500 5.412 4.827 5.544 0.044 7 0 "[ . 1]" 1
317 1 41 TYR HB3 2 33 ILE MD . . 4.380 2.783 2.386 3.274 . 0 0 "[ . 1]" 1
318 1 41 TYR QD 1 42 LEU H . . 5.500 4.218 3.948 4.401 . 0 0 "[ . 1]" 1
319 1 41 TYR QD 1 42 LEU HA . . 5.500 4.493 4.079 4.866 . 0 0 "[ . 1]" 1
320 1 41 TYR QD 1 45 ASN HB2 . . 4.930 2.587 2.187 3.192 . 0 0 "[ . 1]" 1
321 1 41 TYR QD 1 45 ASN HB3 . . 4.930 3.636 2.684 4.329 . 0 0 "[ . 1]" 1
322 1 41 TYR QD 2 33 ILE MD . . 2.630 2.652 2.640 2.663 0.033 6 0 "[ . 1]" 1
323 1 41 TYR QD 2 33 ILE MG . . 2.870 2.494 2.174 2.749 . 0 0 "[ . 1]" 1
324 1 41 TYR QE 2 33 ILE MD . . 3.280 3.242 3.140 3.298 0.018 6 0 "[ . 1]" 1
325 1 42 LEU H 1 43 LEU H . . 3.730 2.994 2.918 3.043 . 0 0 "[ . 1]" 1
326 1 42 LEU H 1 44 LEU H . . 5.500 4.414 4.294 4.521 . 0 0 "[ . 1]" 1
327 1 42 LEU H 2 33 ILE MD . . 3.680 3.212 3.030 3.428 . 0 0 "[ . 1]" 1
328 1 42 LEU H 2 33 ILE HG12 . . 4.890 4.932 4.917 4.952 0.062 4 0 "[ . 1]" 1
329 1 42 LEU HA 1 42 LEU MD1 . . 3.900 2.952 2.230 3.892 . 0 0 "[ . 1]" 1
330 1 42 LEU HA 1 42 LEU MD2 . . 3.900 3.027 2.115 3.919 0.019 10 0 "[ . 1]" 1
331 1 42 LEU HA 1 43 LEU HA . . 4.910 4.802 4.745 4.851 . 0 0 "[ . 1]" 1
332 1 42 LEU HA 1 45 ASN H . . 5.500 3.479 3.327 3.649 . 0 0 "[ . 1]" 1
333 1 42 LEU HA 1 45 ASN HA . . 5.500 5.362 5.000 5.551 0.051 10 0 "[ . 1]" 1
334 1 42 LEU HA 1 45 ASN HB2 . . 4.540 3.860 3.460 4.269 . 0 0 "[ . 1]" 1
335 1 42 LEU HA 1 45 ASN HB3 . . 4.540 2.663 2.299 2.937 . 0 0 "[ . 1]" 1
336 1 42 LEU HA 2 28 ALA HA . . 5.500 5.057 4.762 5.481 . 0 0 "[ . 1]" 1
337 1 42 LEU HA 2 31 ALA MB . . 4.490 3.737 3.392 4.023 . 0 0 "[ . 1]" 1
338 1 42 LEU HA 2 33 ILE HG12 . . 5.500 3.820 3.606 4.294 . 0 0 "[ . 1]" 1
339 1 42 LEU HB2 2 33 ILE MD . . 4.710 3.613 3.058 4.516 . 0 0 "[ . 1]" 1
340 1 42 LEU HB3 2 33 ILE MD . . 4.710 4.374 4.193 4.599 . 0 0 "[ . 1]" 1
341 1 42 LEU MD1 2 27 GLU HB2 . . 4.370 2.952 2.214 3.419 . 0 0 "[ . 1]" 1
342 1 42 LEU MD1 2 27 GLU HB3 . . 4.370 2.505 2.188 3.274 . 0 0 "[ . 1]" 1
343 1 42 LEU MD2 2 27 GLU HB2 . . 4.370 2.613 2.102 3.267 . 0 0 "[ . 1]" 1
344 1 42 LEU MD2 2 27 GLU HB3 . . 4.370 2.321 2.223 2.514 . 0 0 "[ . 1]" 1
345 1 43 LEU H 1 44 LEU H . . 3.200 2.680 2.414 2.848 . 0 0 "[ . 1]" 1
346 1 43 LEU HA 1 43 LEU HG . . 3.570 3.024 2.446 3.292 . 0 0 "[ . 1]" 1
347 1 44 LEU H 1 44 LEU HB3 . . 2.900 2.381 2.340 2.459 . 0 0 "[ . 1]" 1
348 1 44 LEU H 1 45 ASN H . . 2.500 2.438 2.314 2.516 0.016 10 0 "[ . 1]" 1
349 1 44 LEU HA 1 44 LEU MD1 . . 4.210 2.341 2.196 3.545 . 0 0 "[ . 1]" 1
350 1 44 LEU HA 1 44 LEU MD2 . . 4.210 3.856 3.438 3.911 . 0 0 "[ . 1]" 1
351 1 44 LEU HA 1 45 ASN HA . . 5.000 4.724 4.602 4.801 . 0 0 "[ . 1]" 1
352 1 44 LEU HA 1 46 LYS H . . 5.500 4.916 4.072 5.560 0.060 6 0 "[ . 1]" 1
353 1 44 LEU HB2 1 45 ASN HA . . 5.320 5.393 5.356 5.456 0.136 2 0 "[ . 1]" 1
354 1 45 ASN H 1 45 ASN HB2 . . 4.080 2.495 2.413 2.572 . 0 0 "[ . 1]" 1
355 1 45 ASN H 1 45 ASN HB3 . . 4.080 2.391 2.222 2.607 . 0 0 "[ . 1]" 1
356 1 45 ASN HA 1 46 LYS HA . . 5.300 4.726 4.412 5.364 0.064 8 0 "[ . 1]" 1
357 1 45 ASN HA 1 47 LYS QB . . 5.500 4.908 3.736 5.505 0.005 8 0 "[ . 1]" 1
358 1 45 ASN HA 1 47 LYS QG . . 5.500 4.423 3.271 5.527 0.027 5 0 "[ . 1]" 1
359 1 45 ASN HB2 1 46 LYS H . . 5.500 4.360 3.798 4.668 . 0 0 "[ . 1]" 1
360 1 45 ASN HB2 1 47 LYS QB . . 5.500 5.353 5.010 5.544 0.044 2 0 "[ . 1]" 1
361 1 45 ASN HB3 1 46 LYS H . . 5.500 4.083 2.389 4.561 . 0 0 "[ . 1]" 1
362 1 45 ASN HB3 1 46 LYS HA . . 5.500 5.122 4.420 5.512 0.012 7 0 "[ . 1]" 1
363 1 45 ASN HB3 1 47 LYS QB . . 5.500 5.014 4.672 5.505 0.005 6 0 "[ . 1]" 1
364 1 45 ASN HB3 2 33 ILE MD . . 4.010 2.369 2.142 2.821 . 0 0 "[ . 1]" 1
365 1 47 LYS HA 1 47 LYS QD . . 4.660 3.958 3.791 4.464 . 0 0 "[ . 1]" 1
366 1 47 LYS HA 1 47 LYS QG . . 3.980 2.515 2.138 3.536 . 0 0 "[ . 1]" 1
367 1 47 LYS QB 1 48 SER H . . 3.010 2.626 2.357 3.017 0.007 9 0 "[ . 1]" 1
368 1 47 LYS QB 2 33 ILE MD . . 5.240 4.926 4.574 5.250 0.010 1 0 "[ . 1]" 1
369 1 47 LYS QE 2 33 ILE MD . . 5.500 4.576 3.339 5.508 0.008 1 0 "[ . 1]" 1
370 1 47 LYS QG 1 48 SER H . . 4.520 3.941 3.510 4.533 0.013 3 0 "[ . 1]" 1
371 1 47 LYS QG 2 33 ILE MD . . 5.310 4.945 4.403 5.330 0.020 4 0 "[ . 1]" 1
372 1 49 ALA H 1 49 ALA MB . . 3.450 2.421 2.198 2.872 . 0 0 "[ . 1]" 1
373 1 49 ALA MB 1 50 HIS H . . 4.310 3.017 2.496 3.794 . 0 0 "[ . 1]" 1
374 1 50 HIS H 1 51 PRO QD . . 5.500 4.419 4.318 4.479 . 0 0 "[ . 1]" 1
375 1 50 HIS HA 1 51 PRO QD . . 3.100 2.131 2.098 2.214 . 0 0 "[ . 1]" 1
376 1 51 PRO HA 1 52 GLY H . . 3.510 2.696 2.234 3.535 0.025 3 0 "[ . 1]" 1
377 1 51 PRO HB2 1 52 GLY H . . 3.980 2.955 2.542 3.504 . 0 0 "[ . 1]" 1
378 1 51 PRO HB3 1 52 GLY H . . 3.980 3.749 3.475 4.103 0.123 6 0 "[ . 1]" 1
379 1 51 PRO QG 1 52 GLY HA3 . . 5.500 5.041 3.815 5.512 0.012 4 0 "[ . 1]" 1
380 1 54 ALA H 1 54 ALA MB . . 3.490 2.373 2.180 2.838 . 0 0 "[ . 1]" 1
381 1 54 ALA MB 1 55 ALA H . . 3.820 2.921 2.298 3.710 . 0 0 "[ . 1]" 1
382 2 5 ALA H 2 6 SER H . . 5.500 3.602 2.579 4.640 . 0 0 "[ . 1]" 1
383 2 5 ALA MB 2 6 SER H . . 4.300 2.802 2.092 3.749 . 0 0 "[ . 1]" 1
384 2 6 SER HA 2 7 MET H . . 3.430 2.654 2.225 3.496 0.066 7 0 "[ . 1]" 1
385 2 6 SER QB 2 7 MET H . . 5.500 3.302 2.574 3.778 . 0 0 "[ . 1]" 1
386 2 8 LYS H 2 8 LYS QB . . 3.860 2.295 2.198 2.468 . 0 0 "[ . 1]" 1
387 2 8 LYS HA 2 8 LYS QD . . 4.490 3.927 2.189 4.513 0.023 10 0 "[ . 1]" 1
388 2 8 LYS HA 2 8 LYS QG . . 3.900 2.539 2.273 3.380 . 0 0 "[ . 1]" 1
389 2 8 LYS QB 2 9 ASN H . . 3.980 3.409 2.454 4.007 0.027 2 0 "[ . 1]" 1
390 2 10 ALA H 2 10 ALA MB . . 3.610 2.319 2.193 2.706 . 0 0 "[ . 1]" 1
391 2 10 ALA MB 2 11 LYS H . . 3.950 2.655 2.383 3.107 . 0 0 "[ . 1]" 1
392 2 11 LYS HA 2 12 GLN H . . 3.300 2.266 2.107 2.488 . 0 0 "[ . 1]" 1
393 2 11 LYS HA 2 12 GLN QG . . 4.680 4.026 3.652 4.518 . 0 0 "[ . 1]" 1
394 2 11 LYS QB 2 12 GLN H . . 3.750 3.253 2.300 3.776 0.026 9 0 "[ . 1]" 1
395 2 11 LYS QG 2 12 GLN H . . 4.160 2.716 2.179 3.588 . 0 0 "[ . 1]" 1
396 2 11 LYS QG 2 12 GLN HA . . 4.240 4.044 3.671 4.318 0.078 9 0 "[ . 1]" 1
397 2 11 LYS QG 2 13 GLU H . . 5.110 3.950 1.961 5.172 0.062 8 0 "[ . 1]" 1
398 2 11 LYS QG 2 13 GLU HA . . 4.710 4.296 3.431 4.754 0.044 8 0 "[ . 1]" 1
399 2 11 LYS QG 2 14 HIS H . . 5.500 4.825 2.657 5.509 0.009 4 0 "[ . 1]" 1
400 2 12 GLN H 2 12 GLN QG . . 4.000 2.498 2.152 3.127 . 0 0 "[ . 1]" 1
401 2 12 GLN HA 2 12 GLN QG . . 3.420 3.051 2.312 3.416 . 0 0 "[ . 1]" 1
402 2 12 GLN QG 2 13 GLU H . . 4.050 3.559 2.648 4.105 0.055 6 0 "[ . 1]" 1
403 2 12 GLN QG 2 14 HIS H . . 5.500 4.559 2.480 5.219 . 0 0 "[ . 1]" 1
404 2 13 GLU HA 2 13 GLU HG2 . . 3.760 3.122 2.417 3.770 0.010 2 0 "[ . 1]" 1
405 2 13 GLU HA 2 13 GLU HG3 . . 3.760 3.460 2.524 3.786 0.026 10 0 "[ . 1]" 1
406 2 13 GLU HA 2 15 PHE QD . . 5.500 4.256 3.456 5.513 0.013 5 0 "[ . 1]" 1
407 2 13 GLU HA 2 15 PHE QE . . 5.500 3.959 2.669 5.507 0.007 7 0 "[ . 1]" 1
408 2 13 GLU HB2 2 14 HIS HA . . 5.500 4.865 4.519 5.280 . 0 0 "[ . 1]" 1
409 2 13 GLU HB3 2 14 HIS HA . . 5.500 5.014 4.644 5.582 0.082 2 0 "[ . 1]" 1
410 2 15 PHE HA 2 15 PHE QD . . 3.820 2.636 2.238 3.771 . 0 0 "[ . 1]" 1
411 2 17 LEU MD1 2 20 GLU HB3 . . 4.160 3.425 2.316 4.184 0.024 7 0 "[ . 1]" 1
412 2 17 LEU MD1 2 21 TRP HB2 . . 5.340 4.661 3.847 5.350 0.010 4 0 "[ . 1]" 1
413 2 17 LEU MD1 2 21 TRP HD1 . . 4.960 2.751 2.128 3.817 . 0 0 "[ . 1]" 1
414 2 19 GLN HA 2 21 TRP H . . 4.370 4.261 4.074 4.400 0.030 1 0 "[ . 1]" 1
415 2 19 GLN HA 2 22 VAL H . . 4.190 3.197 3.084 3.317 . 0 0 "[ . 1]" 1
416 2 19 GLN HA 2 22 VAL HA . . 5.500 5.442 5.195 5.564 0.064 9 0 "[ . 1]" 1
417 2 19 GLN HA 2 23 GLU H . . 4.520 4.129 3.866 4.522 0.002 8 0 "[ . 1]" 1
418 2 19 GLN QG 2 22 VAL H . . 5.500 4.664 3.633 5.140 . 0 0 "[ . 1]" 1
419 2 19 GLN QG 2 22 VAL MG1 . . 4.290 4.098 2.990 4.316 0.026 1 0 "[ . 1]" 1
420 2 19 GLN QG 2 22 VAL MG2 . . 4.290 3.821 2.987 4.302 0.012 5 0 "[ . 1]" 1
421 2 20 GLU H 2 21 TRP H . . 3.770 2.810 2.472 3.138 . 0 0 "[ . 1]" 1
422 2 20 GLU H 2 21 TRP HB2 . . 5.190 4.674 4.300 4.997 . 0 0 "[ . 1]" 1
423 2 20 GLU H 2 22 VAL H . . 5.500 4.205 4.087 4.298 . 0 0 "[ . 1]" 1
424 2 20 GLU HA 2 20 GLU HG3 . . 2.710 2.733 2.670 2.769 0.059 1 0 "[ . 1]" 1
425 2 20 GLU HB2 2 21 TRP H . . 3.790 3.666 3.628 3.725 . 0 0 "[ . 1]" 1
426 2 20 GLU HB3 2 21 TRP H . . 3.550 2.412 2.251 2.520 . 0 0 "[ . 1]" 1
427 2 20 GLU HB3 2 21 TRP HA . . 4.150 4.119 4.045 4.171 0.021 2 0 "[ . 1]" 1
428 2 20 GLU HB3 2 21 TRP HB2 . . 5.500 4.387 4.312 4.473 . 0 0 "[ . 1]" 1
429 2 20 GLU HB3 2 21 TRP HB3 . . 5.500 5.538 5.504 5.564 0.064 10 0 "[ . 1]" 1
430 2 20 GLU HB3 2 21 TRP HD1 . . 4.600 3.760 3.528 3.979 . 0 0 "[ . 1]" 1
431 2 20 GLU HG2 2 21 TRP HA . . 5.500 5.236 5.038 5.426 . 0 0 "[ . 1]" 1
432 2 21 TRP H 2 21 TRP HB2 . . 3.240 2.221 2.176 2.270 . 0 0 "[ . 1]" 1
433 2 21 TRP H 2 21 TRP HD1 . . 3.570 3.025 2.832 3.167 . 0 0 "[ . 1]" 1
434 2 21 TRP H 2 22 VAL H . . 3.290 2.854 2.801 2.935 . 0 0 "[ . 1]" 1
435 2 21 TRP HA 2 21 TRP HD1 . . 4.470 4.170 4.042 4.242 . 0 0 "[ . 1]" 1
436 2 21 TRP HA 2 21 TRP HE3 . . 3.550 2.720 2.543 2.816 . 0 0 "[ . 1]" 1
437 2 21 TRP HA 2 21 TRP HZ3 . . 4.780 4.733 4.612 4.809 0.029 1 0 "[ . 1]" 1
438 2 21 TRP HA 2 24 LEU MD1 . . 4.070 2.843 2.316 3.195 . 0 0 "[ . 1]" 1
439 2 21 TRP HA 2 24 LEU MD2 . . 4.070 2.473 2.148 3.054 . 0 0 "[ . 1]" 1
440 2 21 TRP HA 2 24 LEU HG . . 5.140 3.271 2.237 4.813 . 0 0 "[ . 1]" 1
441 2 21 TRP HB2 2 21 TRP HD1 . . 3.600 2.597 2.585 2.614 . 0 0 "[ . 1]" 1
442 2 21 TRP HB2 2 22 VAL H . . 3.970 3.154 2.978 3.283 . 0 0 "[ . 1]" 1
443 2 21 TRP HB3 2 21 TRP HD1 . . 3.670 3.685 3.671 3.695 0.025 8 0 "[ . 1]" 1
444 2 21 TRP HB3 2 21 TRP HE3 . . 3.380 2.810 2.774 2.873 . 0 0 "[ . 1]" 1
445 2 21 TRP HE3 2 24 LEU MD1 . . 4.920 2.734 2.355 3.328 . 0 0 "[ . 1]" 1
446 2 21 TRP HE3 2 24 LEU MD2 . . 4.920 2.652 2.278 2.920 . 0 0 "[ . 1]" 1
447 2 21 TRP HE3 2 25 MET HA . . 5.500 5.103 4.680 5.501 0.001 5 0 "[ . 1]" 1
448 2 21 TRP HE3 2 25 MET HB2 . . 5.500 4.157 3.632 4.982 . 0 0 "[ . 1]" 1
449 2 21 TRP HE3 2 25 MET HB3 . . 5.500 4.705 3.401 5.514 0.014 4 0 "[ . 1]" 1
450 2 21 TRP HH2 2 38 ILE MG . . 3.120 2.454 2.259 2.674 . 0 0 "[ . 1]" 1
451 2 21 TRP HZ2 2 38 ILE MG . . 4.220 3.974 3.845 4.189 . 0 0 "[ . 1]" 1
452 2 21 TRP HZ3 2 24 LEU MD1 . . 4.670 2.980 2.532 3.628 . 0 0 "[ . 1]" 1
453 2 21 TRP HZ3 2 24 LEU MD2 . . 4.670 3.063 2.556 3.451 . 0 0 "[ . 1]" 1
454 2 21 TRP HZ3 2 38 ILE HB . . 5.500 4.589 4.432 4.826 . 0 0 "[ . 1]" 1
455 2 22 VAL HA 2 25 MET H . . 4.780 3.525 3.355 3.649 . 0 0 "[ . 1]" 1
456 2 22 VAL HA 2 25 MET HA . . 5.500 5.549 5.516 5.606 0.106 9 0 "[ . 1]" 1
457 2 23 GLU HA 2 26 VAL H . . 4.590 4.082 3.794 4.390 . 0 0 "[ . 1]" 1
458 2 26 VAL HA 2 29 LYS H . . 5.290 3.929 3.413 4.571 . 0 0 "[ . 1]" 1
459 2 28 ALA HA 2 31 ALA H . . 3.750 3.463 3.186 3.613 . 0 0 "[ . 1]" 1
460 2 28 ALA HA 2 32 ASN HA . . 5.020 5.006 4.871 5.063 0.043 1 0 "[ . 1]" 1
461 2 28 ALA HA 2 33 ILE H . . 5.080 3.147 2.952 3.263 . 0 0 "[ . 1]" 1
462 2 28 ALA HA 2 33 ILE HB . . 3.630 3.334 3.121 3.593 . 0 0 "[ . 1]" 1
463 2 28 ALA HA 2 33 ILE MG . . 4.780 4.517 4.380 4.658 . 0 0 "[ . 1]" 1
464 2 28 ALA MB 2 32 ASN HA . . 4.880 4.886 4.757 4.914 0.034 10 0 "[ . 1]" 1
465 2 29 LYS HA 2 32 ASN H . . 3.640 3.672 3.647 3.691 0.051 6 0 "[ . 1]" 1
466 2 30 GLU H 2 31 ALA H . . 3.110 2.634 2.340 2.807 . 0 0 "[ . 1]" 1
467 2 31 ALA H 2 32 ASN H . . 3.440 2.634 2.508 2.689 . 0 0 "[ . 1]" 1
468 2 31 ALA MB 2 32 ASN H . . 3.660 3.153 3.014 3.354 . 0 0 "[ . 1]" 1
469 2 32 ASN H 2 32 ASN HA . . 2.840 2.216 2.191 2.238 . 0 0 "[ . 1]" 1
470 2 32 ASN HB2 2 33 ILE H . . 5.500 4.552 4.429 4.637 . 0 0 "[ . 1]" 1
471 2 32 ASN HB3 2 33 ILE H . . 5.500 4.443 4.343 4.501 . 0 0 "[ . 1]" 1
472 2 33 ILE MD 2 34 SER H . . 4.560 3.883 3.678 4.264 . 0 0 "[ . 1]" 1
473 2 34 SER H 2 34 SER HB3 . . 4.060 3.523 2.641 3.903 . 0 0 "[ . 1]" 1
474 2 34 SER H 2 35 PRO HD3 . . 4.740 4.513 3.287 4.711 . 0 0 "[ . 1]" 1
475 2 34 SER HB2 2 37 GLU HB2 . . 5.500 3.479 3.110 4.041 . 0 0 "[ . 1]" 1
476 2 34 SER HB2 2 37 GLU HB3 . . 5.500 3.648 3.386 4.086 . 0 0 "[ . 1]" 1
477 2 35 PRO HA 2 37 GLU H . . 5.500 4.143 3.881 4.443 . 0 0 "[ . 1]" 1
478 2 35 PRO HA 2 39 ARG H . . 4.180 4.237 4.204 4.259 0.079 1 0 "[ . 1]" 1
479 2 35 PRO HB2 2 36 GLU H . . 4.330 3.636 3.585 3.669 . 0 0 "[ . 1]" 1
480 2 35 PRO HB2 2 39 ARG H . . 4.760 4.458 4.337 4.649 . 0 0 "[ . 1]" 1
481 2 35 PRO HB3 2 36 GLU H . . 4.520 4.288 4.239 4.338 . 0 0 "[ . 1]" 1
482 2 35 PRO HG2 2 36 GLU HB2 . . 5.500 3.799 3.541 4.036 . 0 0 "[ . 1]" 1
483 2 35 PRO HG2 2 36 GLU HB3 . . 5.500 4.780 4.434 5.125 . 0 0 "[ . 1]" 1
484 2 36 GLU H 2 36 GLU QG . . 4.040 3.968 3.929 4.021 . 0 0 "[ . 1]" 1
485 2 36 GLU H 2 37 GLU H . . 3.740 2.857 2.772 2.984 . 0 0 "[ . 1]" 1
486 2 36 GLU HA 2 36 GLU QG . . 3.060 2.584 2.407 3.131 0.071 9 0 "[ . 1]" 1
487 2 36 GLU HA 2 39 ARG H . . 4.250 3.398 3.237 3.652 . 0 0 "[ . 1]" 1
488 2 36 GLU HA 2 39 ARG QB . . 4.210 2.346 2.165 2.536 . 0 0 "[ . 1]" 1
489 2 36 GLU HB2 2 37 GLU H . . 4.180 4.035 3.942 4.097 . 0 0 "[ . 1]" 1
490 2 36 GLU HB3 2 37 GLU H . . 4.180 2.826 2.715 2.934 . 0 0 "[ . 1]" 1
491 2 36 GLU QG 2 40 LYS QD . . 3.600 2.523 2.260 3.231 . 0 0 "[ . 1]" 1
492 2 36 GLU QG 2 40 LYS QE . . 4.170 3.859 3.480 4.179 0.009 4 0 "[ . 1]" 1
493 2 37 GLU H 2 38 ILE H . . 3.730 2.784 2.724 2.866 . 0 0 "[ . 1]" 1
494 2 37 GLU H 2 38 ILE MD . . 4.500 3.365 3.275 3.539 . 0 0 "[ . 1]" 1
495 2 37 GLU HA 2 40 LYS QD . . 3.520 2.500 2.370 2.660 . 0 0 "[ . 1]" 1
496 2 37 GLU HA 2 40 LYS QE . . 4.770 4.517 3.943 4.720 . 0 0 "[ . 1]" 1
497 2 37 GLU HA 2 40 LYS HG2 . . 4.220 2.607 2.419 2.863 . 0 0 "[ . 1]" 1
498 2 37 GLU HB2 2 38 ILE H . . 4.160 3.956 3.919 4.021 . 0 0 "[ . 1]" 1
499 2 37 GLU HB2 2 38 ILE MD . . 4.620 4.146 4.054 4.280 . 0 0 "[ . 1]" 1
500 2 37 GLU HB2 2 40 LYS QD . . 5.500 4.263 4.046 4.533 . 0 0 "[ . 1]" 1
501 2 37 GLU HB3 2 38 ILE H . . 4.160 2.648 2.584 2.750 . 0 0 "[ . 1]" 1
502 2 37 GLU HB3 2 38 ILE MD . . 4.620 2.675 2.585 2.812 . 0 0 "[ . 1]" 1
503 2 37 GLU HB3 2 40 LYS QD . . 5.500 5.128 4.951 5.402 . 0 0 "[ . 1]" 1
504 2 37 GLU QG 2 38 ILE HA . . 5.500 3.690 3.573 3.873 . 0 0 "[ . 1]" 1
505 2 37 GLU QG 2 38 ILE MD . . 3.770 3.584 3.511 3.655 . 0 0 "[ . 1]" 1
506 2 37 GLU QG 2 40 LYS QD . . 5.500 4.723 4.527 5.148 . 0 0 "[ . 1]" 1
507 2 37 GLU QG 2 41 TYR HB2 . . 4.460 4.151 3.788 4.470 0.010 4 0 "[ . 1]" 1
508 2 37 GLU QG 2 41 TYR HB3 . . 4.900 4.748 4.109 4.917 0.017 7 0 "[ . 1]" 1
509 2 37 GLU QG 2 41 TYR QD . . 3.940 3.749 3.613 3.955 0.015 9 0 "[ . 1]" 1
510 2 38 ILE H 2 38 ILE MD . . 3.310 1.804 1.741 1.930 . 0 0 "[ . 1]" 1
511 2 38 ILE H 2 38 ILE HG13 . . 2.920 2.934 2.923 2.948 0.028 4 0 "[ . 1]" 1
512 2 38 ILE H 2 39 ARG H . . 3.760 2.531 2.465 2.671 . 0 0 "[ . 1]" 1
513 2 38 ILE HA 2 41 TYR HA . . 5.500 5.506 5.396 5.565 0.065 8 0 "[ . 1]" 1
514 2 38 ILE MD 2 39 ARG H . . 3.730 3.562 3.475 3.698 . 0 0 "[ . 1]" 1
515 2 39 ARG H 2 39 ARG QB . . 3.060 2.258 2.139 2.367 . 0 0 "[ . 1]" 1
516 2 39 ARG H 2 40 LYS H . . 3.940 2.967 2.887 3.048 . 0 0 "[ . 1]" 1
517 2 39 ARG HA 2 39 ARG HD2 . . 4.670 3.492 2.270 4.700 0.030 5 0 "[ . 1]" 1
518 2 39 ARG HA 2 39 ARG HG3 . . 4.140 3.099 2.363 3.760 . 0 0 "[ . 1]" 1
519 2 39 ARG HA 2 43 LEU H . . 5.500 4.357 4.021 5.028 . 0 0 "[ . 1]" 1
520 2 39 ARG QB 2 39 ARG HD2 . . 3.480 2.684 2.367 3.391 . 0 0 "[ . 1]" 1
521 2 39 ARG QB 2 39 ARG HD3 . . 3.480 2.940 2.343 3.484 0.004 8 0 "[ . 1]" 1
522 2 39 ARG QB 2 40 LYS H . . 2.920 2.674 2.447 2.864 . 0 0 "[ . 1]" 1
523 2 40 LYS H 2 40 LYS QB . . 3.610 2.424 2.350 2.486 . 0 0 "[ . 1]" 1
524 2 40 LYS H 2 40 LYS HG2 . . 3.910 2.484 2.331 2.683 . 0 0 "[ . 1]" 1
525 2 40 LYS H 2 41 TYR H . . 4.270 2.669 2.586 2.713 . 0 0 "[ . 1]" 1
526 2 40 LYS HA 2 40 LYS HG2 . . 4.150 3.766 3.747 3.809 . 0 0 "[ . 1]" 1
527 2 40 LYS QB 2 41 TYR H . . 3.510 3.543 3.523 3.572 0.062 2 0 "[ . 1]" 1
528 2 40 LYS QB 2 41 TYR HA . . 5.500 4.694 4.574 4.797 . 0 0 "[ . 1]" 1
529 2 40 LYS HG2 2 41 TYR H . . 5.080 2.313 2.227 2.369 . 0 0 "[ . 1]" 1
530 2 40 LYS HG3 2 41 TYR H . . 4.580 2.988 2.761 3.104 . 0 0 "[ . 1]" 1
531 2 40 LYS HG3 2 41 TYR HA . . 4.600 3.717 3.509 3.975 . 0 0 "[ . 1]" 1
532 2 41 TYR H 2 42 LEU H . . 3.850 2.861 2.728 2.974 . 0 0 "[ . 1]" 1
533 2 41 TYR HB3 2 45 ASN HB2 . . 5.500 5.267 4.659 5.539 0.039 4 0 "[ . 1]" 1
534 2 41 TYR HB3 2 45 ASN HB3 . . 5.500 5.278 4.757 5.545 0.045 2 0 "[ . 1]" 1
535 2 41 TYR QD 2 42 LEU H . . 5.500 4.161 3.868 4.362 . 0 0 "[ . 1]" 1
536 2 41 TYR QD 2 42 LEU HA . . 5.500 4.356 3.438 4.936 . 0 0 "[ . 1]" 1
537 2 41 TYR QD 2 45 ASN HB2 . . 4.930 2.519 2.278 3.006 . 0 0 "[ . 1]" 1
538 2 41 TYR QD 2 45 ASN HB3 . . 4.930 3.336 2.455 4.455 . 0 0 "[ . 1]" 1
539 2 42 LEU H 2 43 LEU H . . 3.730 2.966 2.776 3.057 . 0 0 "[ . 1]" 1
540 2 42 LEU H 2 44 LEU H . . 5.500 4.404 4.287 4.524 . 0 0 "[ . 1]" 1
541 2 42 LEU HA 2 42 LEU MD1 . . 3.900 2.990 2.203 3.901 0.001 2 0 "[ . 1]" 1
542 2 42 LEU HA 2 42 LEU MD2 . . 3.900 3.531 2.143 3.972 0.072 6 0 "[ . 1]" 1
543 2 42 LEU HA 2 43 LEU HA . . 4.910 4.807 4.761 4.853 . 0 0 "[ . 1]" 1
544 2 42 LEU HA 2 45 ASN H . . 5.500 3.468 3.289 3.656 . 0 0 "[ . 1]" 1
545 2 42 LEU HA 2 45 ASN HA . . 5.500 5.330 4.946 5.516 0.016 7 0 "[ . 1]" 1
546 2 42 LEU HA 2 45 ASN HB2 . . 4.540 4.058 3.489 4.606 0.066 4 0 "[ . 1]" 1
547 2 42 LEU HA 2 45 ASN HB3 . . 4.540 2.818 2.309 3.451 . 0 0 "[ . 1]" 1
548 2 43 LEU H 2 44 LEU H . . 3.200 2.738 2.542 2.829 . 0 0 "[ . 1]" 1
549 2 43 LEU HA 2 43 LEU HG . . 3.570 3.122 2.799 3.617 0.047 3 0 "[ . 1]" 1
550 2 44 LEU H 2 45 ASN H . . 2.500 2.393 2.155 2.536 0.036 2 0 "[ . 1]" 1
551 2 44 LEU HA 2 44 LEU MD1 . . 4.210 3.237 2.215 3.902 . 0 0 "[ . 1]" 1
552 2 44 LEU HA 2 44 LEU MD2 . . 4.210 3.052 2.168 4.106 . 0 0 "[ . 1]" 1
553 2 44 LEU HA 2 45 ASN HA . . 5.000 4.778 4.621 4.879 . 0 0 "[ . 1]" 1
554 2 44 LEU HA 2 46 LYS H . . 5.500 4.543 3.919 5.506 0.006 8 0 "[ . 1]" 1
555 2 45 ASN H 2 45 ASN HB2 . . 4.080 2.485 2.273 2.793 . 0 0 "[ . 1]" 1
556 2 45 ASN H 2 45 ASN HB3 . . 4.080 2.557 2.265 2.914 . 0 0 "[ . 1]" 1
557 2 45 ASN HA 2 46 LYS HA . . 5.300 4.837 4.470 5.348 0.048 5 0 "[ . 1]" 1
558 2 45 ASN HA 2 47 LYS QB . . 5.500 4.794 3.534 5.544 0.044 7 0 "[ . 1]" 1
559 2 45 ASN HA 2 47 LYS QG . . 5.500 4.295 2.666 5.529 0.029 5 0 "[ . 1]" 1
560 2 45 ASN HB2 2 46 LYS H . . 5.500 4.423 4.040 4.662 . 0 0 "[ . 1]" 1
561 2 45 ASN HB2 2 47 LYS QB . . 5.500 5.417 4.988 5.576 0.076 6 0 "[ . 1]" 1
562 2 45 ASN HB3 2 46 LYS H . . 5.500 3.980 2.769 4.520 . 0 0 "[ . 1]" 1
563 2 45 ASN HB3 2 46 LYS HA . . 5.500 5.007 4.607 5.441 . 0 0 "[ . 1]" 1
564 2 45 ASN HB3 2 47 LYS QB . . 5.500 4.641 3.458 5.326 . 0 0 "[ . 1]" 1
565 2 47 LYS HA 2 47 LYS QD . . 4.660 3.659 2.161 4.524 . 0 0 "[ . 1]" 1
566 2 47 LYS HA 2 47 LYS QG . . 3.980 2.791 2.217 3.543 . 0 0 "[ . 1]" 1
567 2 47 LYS QB 2 48 SER H . . 3.010 2.547 2.057 3.066 0.056 7 0 "[ . 1]" 1
568 2 47 LYS QG 2 48 SER H . . 4.520 3.668 1.872 4.519 . 0 0 "[ . 1]" 1
569 2 49 ALA H 2 49 ALA MB . . 3.450 2.307 2.174 2.767 . 0 0 "[ . 1]" 1
570 2 49 ALA MB 2 50 HIS H . . 4.310 2.846 2.469 3.773 . 0 0 "[ . 1]" 1
571 2 50 HIS H 2 51 PRO QD . . 5.500 4.266 2.589 4.478 . 0 0 "[ . 1]" 1
572 2 50 HIS HA 2 51 PRO QD . . 3.100 2.163 2.108 2.292 . 0 0 "[ . 1]" 1
573 2 51 PRO HA 2 52 GLY H . . 3.510 2.606 2.267 3.537 0.027 2 0 "[ . 1]" 1
574 2 51 PRO HB2 2 52 GLY H . . 3.980 2.798 2.488 3.250 . 0 0 "[ . 1]" 1
575 2 51 PRO HB3 2 52 GLY H . . 3.980 3.656 3.465 4.039 0.059 10 0 "[ . 1]" 1
576 2 51 PRO QG 2 52 GLY HA3 . . 5.500 5.233 4.379 5.531 0.031 8 0 "[ . 1]" 1
577 2 54 ALA H 2 54 ALA MB . . 3.490 2.320 2.198 2.737 . 0 0 "[ . 1]" 1
578 2 54 ALA MB 2 55 ALA H . . 3.820 2.913 2.526 3.776 . 0 0 "[ . 1]" 1
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