NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
382689 |
1jn7   |
5096 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jn7
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 529
_Distance_constraint_stats_list.Viol_count 975
_Distance_constraint_stats_list.Viol_total 514.521
_Distance_constraint_stats_list.Viol_max 0.112
_Distance_constraint_stats_list.Viol_rms 0.0108
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0264
_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 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ALA 0.004 0.003 12 0 "[ . 1 . 2]"
1 4 ALA 0.004 0.003 12 0 "[ . 1 . 2]"
1 5 GLU 0.161 0.010 12 0 "[ . 1 . 2]"
1 6 VAL 0.262 0.024 20 0 "[ . 1 . 2]"
1 7 MET 0.199 0.068 11 0 "[ . 1 . 2]"
1 8 LYS 1.077 0.068 11 0 "[ . 1 . 2]"
1 9 LYS 1.501 0.076 17 0 "[ . 1 . 2]"
1 10 TYR 0.707 0.055 14 0 "[ . 1 . 2]"
1 11 CYS 2.415 0.103 8 0 "[ . 1 . 2]"
1 12 SER 1.520 0.096 19 0 "[ . 1 . 2]"
1 13 THR 1.547 0.065 7 0 "[ . 1 . 2]"
1 14 CYS 3.036 0.103 8 0 "[ . 1 . 2]"
1 15 ASP 2.163 0.069 18 0 "[ . 1 . 2]"
1 16 ILE 1.983 0.044 7 0 "[ . 1 . 2]"
1 17 SER 1.111 0.075 8 0 "[ . 1 . 2]"
1 18 PHE 4.447 0.107 8 0 "[ . 1 . 2]"
1 19 ASN 2.202 0.112 20 0 "[ . 1 . 2]"
1 20 TYR 1.151 0.045 17 0 "[ . 1 . 2]"
1 21 VAL 0.405 0.033 7 0 "[ . 1 . 2]"
1 22 LYS 1.412 0.051 12 0 "[ . 1 . 2]"
1 23 THR 2.241 0.093 6 0 "[ . 1 . 2]"
1 24 TYR 3.496 0.087 11 0 "[ . 1 . 2]"
1 25 LEU 2.568 0.093 6 0 "[ . 1 . 2]"
1 26 ALA 2.066 0.072 5 0 "[ . 1 . 2]"
1 27 HIS 3.158 0.087 11 0 "[ . 1 . 2]"
1 28 LYS 0.183 0.020 2 0 "[ . 1 . 2]"
1 29 GLN 0.557 0.037 11 0 "[ . 1 . 2]"
1 30 PHE 0.228 0.037 11 0 "[ . 1 . 2]"
1 31 TYR 0.445 0.043 8 0 "[ . 1 . 2]"
1 32 HIS 1.650 0.052 8 0 "[ . 1 . 2]"
1 33 LYS 0.326 0.043 8 0 "[ . 1 . 2]"
1 34 ASN 0.167 0.034 12 0 "[ . 1 . 2]"
1 35 LYS 0.003 0.003 13 0 "[ . 1 . 2]"
1 36 PRO 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 2 SER HA 1 3 ALA H 0.000 . 3.080 2.510 2.140 2.899 . 0 0 "[ . 1 . 2]" 1
2 1 3 ALA H 1 4 ALA H 0.000 . 3.760 2.991 2.009 3.763 0.003 12 0 "[ . 1 . 2]" 1
3 1 3 ALA HA 1 4 ALA H 0.000 . 2.990 2.593 2.145 2.929 . 0 0 "[ . 1 . 2]" 1
4 1 4 ALA MB 1 6 VAL H 0.000 . 7.030 4.626 3.488 5.570 . 0 0 "[ . 1 . 2]" 1
5 1 5 GLU H 1 6 VAL H 0.000 . 2.490 2.498 2.496 2.500 0.010 12 0 "[ . 1 . 2]" 1
6 1 5 GLU HA 1 6 VAL H 0.000 . 2.620 2.491 2.489 2.496 . 0 0 "[ . 1 . 2]" 1
7 1 5 GLU QG 1 6 VAL H 0.000 . 6.380 4.375 4.245 4.544 . 0 0 "[ . 1 . 2]" 1
8 1 6 VAL H 1 6 VAL HB 0.000 . 2.740 2.682 2.506 2.764 0.024 20 0 "[ . 1 . 2]" 1
9 1 6 VAL QG 1 8 LYS H 0.000 . 7.930 4.433 2.615 5.372 . 0 0 "[ . 1 . 2]" 1
10 1 6 VAL MG1 1 7 MET H 0.000 . 5.160 3.275 1.912 4.180 . 0 0 "[ . 1 . 2]" 1
11 1 6 VAL MG2 1 7 MET H 0.000 . 5.160 3.658 1.882 4.337 . 0 0 "[ . 1 . 2]" 1
12 1 7 MET H 1 7 MET HA 0.000 . 2.860 2.649 2.272 2.900 0.040 12 0 "[ . 1 . 2]" 1
13 1 7 MET HA 1 8 LYS H 0.000 . 2.490 2.310 2.140 2.558 0.068 11 0 "[ . 1 . 2]" 1
14 1 7 MET QG 1 8 LYS H 0.000 . 6.220 3.828 1.961 4.804 . 0 0 "[ . 1 . 2]" 1
15 1 8 LYS H 1 8 LYS HA 0.000 . 2.900 2.825 2.284 2.933 0.033 15 0 "[ . 1 . 2]" 1
16 1 8 LYS H 1 21 VAL MG1 0.000 . 6.530 6.152 4.942 6.563 0.033 7 0 "[ . 1 . 2]" 1
17 1 8 LYS H 1 21 VAL MG2 0.000 . 6.530 6.034 5.227 6.534 0.004 1 0 "[ . 1 . 2]" 1
18 1 8 LYS H 1 24 TYR QD 0.000 . 7.640 5.549 3.945 7.130 . 0 0 "[ . 1 . 2]" 1
19 1 8 LYS HA 1 24 TYR QE 0.000 . 7.630 4.622 3.936 5.539 . 0 0 "[ . 1 . 2]" 1
20 1 8 LYS QB 1 9 LYS H 0.000 . 4.830 2.686 1.957 4.048 . 0 0 "[ . 1 . 2]" 1
21 1 8 LYS QD 1 19 ASN HA 0.000 . 6.380 6.368 5.842 6.417 0.037 6 0 "[ . 1 . 2]" 1
22 1 8 LYS QG 1 9 LYS H 0.000 . 6.380 2.860 1.962 3.610 . 0 0 "[ . 1 . 2]" 1
23 1 8 LYS QG 1 19 ASN HA 0.000 . 6.380 6.227 5.609 6.443 0.063 12 0 "[ . 1 . 2]" 1
24 1 8 LYS QG 1 20 TYR H 0.000 . 6.380 6.369 6.141 6.419 0.039 9 0 "[ . 1 . 2]" 1
25 1 9 LYS H 1 9 LYS HB2 0.000 . 3.920 3.619 2.765 3.961 0.041 14 0 "[ . 1 . 2]" 1
26 1 9 LYS H 1 9 LYS QB 0.000 . 3.610 3.231 2.706 3.484 . 0 0 "[ . 1 . 2]" 1
27 1 9 LYS H 1 9 LYS HB3 0.000 . 3.920 3.762 2.987 3.973 0.053 12 0 "[ . 1 . 2]" 1
28 1 9 LYS H 1 9 LYS QD 0.000 . 4.890 3.853 1.998 4.909 0.019 14 0 "[ . 1 . 2]" 1
29 1 9 LYS H 1 9 LYS QG 0.000 . 5.010 2.655 2.037 3.610 . 0 0 "[ . 1 . 2]" 1
30 1 9 LYS H 1 10 TYR H 0.000 . 2.830 2.714 2.221 2.885 0.055 14 0 "[ . 1 . 2]" 1
31 1 9 LYS H 1 24 TYR QD 0.000 . 7.640 3.924 2.695 4.969 . 0 0 "[ . 1 . 2]" 1
32 1 9 LYS HA 1 10 TYR H 0.000 . 2.740 2.665 2.454 2.775 0.035 5 0 "[ . 1 . 2]" 1
33 1 9 LYS HA 1 24 TYR HA 0.000 . 4.070 4.120 4.093 4.146 0.076 17 0 "[ . 1 . 2]" 1
34 1 9 LYS HA 1 24 TYR HB2 0.000 . 5.100 1.908 1.786 1.967 . 0 0 "[ . 1 . 2]" 1
35 1 9 LYS HA 1 24 TYR QB 0.000 . 4.720 1.883 1.767 1.948 . 0 0 "[ . 1 . 2]" 1
36 1 9 LYS HA 1 24 TYR HB3 0.000 . 5.100 2.905 2.734 3.128 . 0 0 "[ . 1 . 2]" 1
37 1 9 LYS HA 1 24 TYR QD 0.000 . 7.170 2.868 2.284 3.063 . 0 0 "[ . 1 . 2]" 1
38 1 9 LYS HA 1 24 TYR QE 0.000 . 7.630 4.115 3.847 4.325 . 0 0 "[ . 1 . 2]" 1
39 1 9 LYS QB 1 10 TYR H 0.000 . 5.420 3.934 3.875 4.026 . 0 0 "[ . 1 . 2]" 1
40 1 9 LYS QB 1 18 PHE HB2 0.000 . 4.490 1.861 1.726 1.958 . 0 0 "[ . 1 . 2]" 1
41 1 9 LYS QB 1 18 PHE HB3 0.000 . 4.960 2.949 2.791 3.175 . 0 0 "[ . 1 . 2]" 1
42 1 9 LYS QB 1 18 PHE QD 0.000 . 9.000 3.493 3.160 3.713 . 0 0 "[ . 1 . 2]" 1
43 1 9 LYS QB 1 19 ASN H 0.000 . 6.880 4.364 4.164 4.566 . 0 0 "[ . 1 . 2]" 1
44 1 9 LYS QB 1 20 TYR HA 0.000 . 6.690 4.522 4.066 4.885 . 0 0 "[ . 1 . 2]" 1
45 1 9 LYS QB 1 21 VAL H 0.000 . 6.450 4.253 3.649 4.870 . 0 0 "[ . 1 . 2]" 1
46 1 9 LYS QB 1 24 TYR QB 0.000 . 5.380 2.622 2.051 3.014 . 0 0 "[ . 1 . 2]" 1
47 1 9 LYS QB 1 24 TYR QD 0.000 . 7.710 4.113 3.794 4.434 . 0 0 "[ . 1 . 2]" 1
48 1 9 LYS QB 1 24 TYR QE 0.000 . 7.690 5.427 5.277 5.641 . 0 0 "[ . 1 . 2]" 1
49 1 9 LYS HB2 1 18 PHE H 0.000 . 4.950 2.930 2.347 3.663 . 0 0 "[ . 1 . 2]" 1
50 1 9 LYS HB2 1 18 PHE HB2 0.000 . 4.760 2.615 1.762 3.651 . 0 0 "[ . 1 . 2]" 1
51 1 9 LYS HB2 1 18 PHE HB3 0.000 . 5.320 3.834 2.846 4.878 . 0 0 "[ . 1 . 2]" 1
52 1 9 LYS HB2 1 24 TYR HB2 0.000 . 6.000 3.677 2.870 4.343 . 0 0 "[ . 1 . 2]" 1
53 1 9 LYS HB2 1 24 TYR HB3 0.000 . 6.000 5.017 4.257 5.572 . 0 0 "[ . 1 . 2]" 1
54 1 9 LYS HB2 1 24 TYR QD 0.000 . 8.140 4.956 4.375 5.390 . 0 0 "[ . 1 . 2]" 1
55 1 9 LYS HB2 1 24 TYR QE 0.000 . 8.130 6.236 5.973 6.544 . 0 0 "[ . 1 . 2]" 1
56 1 9 LYS HB3 1 18 PHE H 0.000 . 4.950 3.725 2.805 4.775 . 0 0 "[ . 1 . 2]" 1
57 1 9 LYS HB3 1 18 PHE HB2 0.000 . 4.760 2.384 1.849 3.364 . 0 0 "[ . 1 . 2]" 1
58 1 9 LYS HB3 1 18 PHE HB3 0.000 . 5.320 3.403 2.857 4.357 . 0 0 "[ . 1 . 2]" 1
59 1 9 LYS HB3 1 24 TYR HB2 0.000 . 6.000 2.812 2.098 3.365 . 0 0 "[ . 1 . 2]" 1
60 1 9 LYS HB3 1 24 TYR HB3 0.000 . 6.000 3.935 3.036 4.601 . 0 0 "[ . 1 . 2]" 1
61 1 9 LYS HB3 1 24 TYR QD 0.000 . 8.140 4.408 3.978 4.721 . 0 0 "[ . 1 . 2]" 1
62 1 9 LYS HB3 1 24 TYR QE 0.000 . 8.130 5.972 5.770 6.219 . 0 0 "[ . 1 . 2]" 1
63 1 9 LYS QE 1 21 VAL MG1 0.000 . 7.400 4.932 3.720 6.976 . 0 0 "[ . 1 . 2]" 1
64 1 9 LYS QE 1 21 VAL QG 0.000 . 6.910 3.013 1.772 5.342 . 0 0 "[ . 1 . 2]" 1
65 1 9 LYS QE 1 21 VAL MG2 0.000 . 7.400 3.061 1.775 5.546 . 0 0 "[ . 1 . 2]" 1
66 1 9 LYS QG 1 18 PHE QD 0.000 . 8.500 4.967 4.438 5.251 . 0 0 "[ . 1 . 2]" 1
67 1 10 TYR H 1 10 TYR HB2 0.000 . 3.740 3.280 3.026 3.471 . 0 0 "[ . 1 . 2]" 1
68 1 10 TYR H 1 10 TYR HB3 0.000 . 3.460 2.994 2.826 3.143 . 0 0 "[ . 1 . 2]" 1
69 1 10 TYR HA 1 11 CYS H 0.000 . 2.460 2.166 2.153 2.188 . 0 0 "[ . 1 . 2]" 1
70 1 10 TYR HA 1 16 ILE H 0.000 . 4.820 4.836 4.775 4.861 0.041 14 0 "[ . 1 . 2]" 1
71 1 10 TYR HA 1 17 SER H 0.000 . 5.380 4.639 4.579 4.690 . 0 0 "[ . 1 . 2]" 1
72 1 10 TYR HA 1 17 SER HA 0.000 . 3.950 2.075 2.012 2.189 . 0 0 "[ . 1 . 2]" 1
73 1 10 TYR HA 1 18 PHE H 0.000 . 3.450 3.432 3.216 3.475 0.025 6 0 "[ . 1 . 2]" 1
74 1 10 TYR HA 1 18 PHE QD 0.000 . 6.750 3.382 3.049 4.007 . 0 0 "[ . 1 . 2]" 1
75 1 10 TYR HA 1 18 PHE QE 0.000 . 7.620 4.480 4.250 4.905 . 0 0 "[ . 1 . 2]" 1
76 1 10 TYR HA 1 24 TYR QE 0.000 . 7.630 4.050 3.807 4.457 . 0 0 "[ . 1 . 2]" 1
77 1 10 TYR HB2 1 17 SER HA 0.000 . 4.920 3.314 2.957 3.521 . 0 0 "[ . 1 . 2]" 1
78 1 10 TYR HB3 1 11 CYS H 0.000 . 4.480 4.117 3.972 4.355 . 0 0 "[ . 1 . 2]" 1
79 1 10 TYR HB3 1 17 SER HA 0.000 . 5.690 4.510 4.369 4.640 . 0 0 "[ . 1 . 2]" 1
80 1 10 TYR QD 1 11 CYS H 0.000 . 7.240 3.056 2.741 3.700 . 0 0 "[ . 1 . 2]" 1
81 1 10 TYR QD 1 12 SER H 0.000 . 7.640 3.900 3.503 4.459 . 0 0 "[ . 1 . 2]" 1
82 1 10 TYR QD 1 12 SER HA 0.000 . 7.240 3.460 3.332 4.100 . 0 0 "[ . 1 . 2]" 1
83 1 10 TYR QD 1 12 SER HB2 0.000 . 7.890 5.000 3.663 5.748 . 0 0 "[ . 1 . 2]" 1
84 1 10 TYR QD 1 12 SER QB 0.000 . 7.770 4.211 3.586 4.772 . 0 0 "[ . 1 . 2]" 1
85 1 10 TYR QD 1 12 SER HB3 0.000 . 7.890 4.875 3.775 5.776 . 0 0 "[ . 1 . 2]" 1
86 1 10 TYR QD 1 15 ASP HB2 0.000 . 8.140 6.956 6.672 7.318 . 0 0 "[ . 1 . 2]" 1
87 1 10 TYR QD 1 16 ILE HA 0.000 . 7.640 5.238 4.680 5.449 . 0 0 "[ . 1 . 2]" 1
88 1 10 TYR QD 1 17 SER H 0.000 . 7.640 4.836 4.089 5.068 . 0 0 "[ . 1 . 2]" 1
89 1 10 TYR QD 1 17 SER HA 0.000 . 5.720 3.038 2.155 3.358 . 0 0 "[ . 1 . 2]" 1
90 1 10 TYR QD 1 17 SER HB2 0.000 . 7.920 3.313 2.213 3.717 . 0 0 "[ . 1 . 2]" 1
91 1 10 TYR QD 1 17 SER HB3 0.000 . 7.920 2.349 1.954 4.010 . 0 0 "[ . 1 . 2]" 1
92 1 10 TYR QE 1 11 CYS H 0.000 . 7.630 4.281 4.037 4.797 . 0 0 "[ . 1 . 2]" 1
93 1 10 TYR QE 1 12 SER H 0.000 . 7.630 4.973 3.950 5.741 . 0 0 "[ . 1 . 2]" 1
94 1 10 TYR QE 1 12 SER HA 0.000 . 5.680 3.110 1.996 4.105 . 0 0 "[ . 1 . 2]" 1
95 1 10 TYR QE 1 12 SER HB2 0.000 . 6.520 5.397 3.384 6.428 . 0 0 "[ . 1 . 2]" 1
96 1 10 TYR QE 1 12 SER QB 0.000 . 6.390 4.675 3.300 5.471 . 0 0 "[ . 1 . 2]" 1
97 1 10 TYR QE 1 12 SER HB3 0.000 . 6.520 5.265 3.718 6.509 . 0 0 "[ . 1 . 2]" 1
98 1 10 TYR QE 1 14 CYS H 0.000 . 7.630 5.507 5.190 6.683 . 0 0 "[ . 1 . 2]" 1
99 1 10 TYR QE 1 15 ASP H 0.000 . 7.630 3.926 3.532 5.236 . 0 0 "[ . 1 . 2]" 1
100 1 10 TYR QE 1 15 ASP HB2 0.000 . 8.130 5.181 4.725 5.839 . 0 0 "[ . 1 . 2]" 1
101 1 10 TYR QE 1 15 ASP HB3 0.000 . 8.130 4.514 3.895 5.214 . 0 0 "[ . 1 . 2]" 1
102 1 10 TYR QE 1 16 ILE HA 0.000 . 7.630 4.570 4.187 4.850 . 0 0 "[ . 1 . 2]" 1
103 1 10 TYR QE 1 16 ILE MG 0.000 . 8.660 5.496 5.202 5.755 . 0 0 "[ . 1 . 2]" 1
104 1 10 TYR QE 1 17 SER H 0.000 . 7.630 4.929 4.514 5.226 . 0 0 "[ . 1 . 2]" 1
105 1 10 TYR QE 1 17 SER HA 0.000 . 7.630 4.389 4.103 4.749 . 0 0 "[ . 1 . 2]" 1
106 1 10 TYR QE 1 17 SER HB2 0.000 . 8.130 4.242 2.262 5.305 . 0 0 "[ . 1 . 2]" 1
107 1 10 TYR QE 1 17 SER HB3 0.000 . 8.130 3.269 2.569 4.254 . 0 0 "[ . 1 . 2]" 1
108 1 11 CYS H 1 11 CYS HB3 0.000 . 3.490 2.695 2.665 2.791 . 0 0 "[ . 1 . 2]" 1
109 1 11 CYS H 1 14 CYS HB2 0.000 . 5.970 4.852 4.777 4.947 . 0 0 "[ . 1 . 2]" 1
110 1 11 CYS H 1 16 ILE H 0.000 . 3.390 3.121 2.965 3.187 . 0 0 "[ . 1 . 2]" 1
111 1 11 CYS H 1 16 ILE MG 0.000 . 6.530 4.482 4.270 4.566 . 0 0 "[ . 1 . 2]" 1
112 1 11 CYS H 1 17 SER HA 0.000 . 3.360 3.401 3.387 3.435 0.075 8 0 "[ . 1 . 2]" 1
113 1 11 CYS H 1 18 PHE QD 0.000 . 7.090 4.108 3.720 4.755 . 0 0 "[ . 1 . 2]" 1
114 1 11 CYS H 1 18 PHE QE 0.000 . 6.660 3.939 3.649 4.617 . 0 0 "[ . 1 . 2]" 1
115 1 11 CYS HB2 1 12 SER H 0.000 . 4.360 4.329 4.297 4.395 0.035 8 0 "[ . 1 . 2]" 1
116 1 11 CYS HB2 1 14 CYS H 0.000 . 3.920 3.962 3.941 4.023 0.103 8 0 "[ . 1 . 2]" 1
117 1 11 CYS HB2 1 14 CYS HB2 0.000 . 5.380 3.509 3.437 3.601 . 0 0 "[ . 1 . 2]" 1
118 1 11 CYS HB2 1 15 ASP H 0.000 . 5.570 5.035 4.949 5.116 . 0 0 "[ . 1 . 2]" 1
119 1 11 CYS HB2 1 16 ILE H 0.000 . 5.260 3.831 3.707 3.882 . 0 0 "[ . 1 . 2]" 1
120 1 11 CYS HB2 1 16 ILE HB 0.000 . 5.660 3.447 3.203 3.510 . 0 0 "[ . 1 . 2]" 1
121 1 11 CYS HB2 1 16 ILE QG 0.000 . 6.880 4.157 4.053 4.222 . 0 0 "[ . 1 . 2]" 1
122 1 11 CYS HB2 1 16 ILE MG 0.000 . 7.030 4.827 4.632 4.885 . 0 0 "[ . 1 . 2]" 1
123 1 11 CYS HB2 1 18 PHE QE 0.000 . 5.980 3.115 2.957 3.623 . 0 0 "[ . 1 . 2]" 1
124 1 11 CYS HB2 1 18 PHE HZ 0.000 . 4.980 4.903 4.844 4.993 0.013 12 0 "[ . 1 . 2]" 1
125 1 11 CYS HB2 1 24 TYR QE 0.000 . 6.150 2.627 2.094 3.637 . 0 0 "[ . 1 . 2]" 1
126 1 11 CYS HB3 1 12 SER H 0.000 . 4.850 4.079 4.051 4.092 . 0 0 "[ . 1 . 2]" 1
127 1 11 CYS HB3 1 14 CYS H 0.000 . 4.200 2.553 2.524 2.628 . 0 0 "[ . 1 . 2]" 1
128 1 11 CYS HB3 1 14 CYS HB2 0.000 . 4.050 2.424 2.364 2.476 . 0 0 "[ . 1 . 2]" 1
129 1 11 CYS HB3 1 15 ASP H 0.000 . 4.670 3.297 3.200 3.369 . 0 0 "[ . 1 . 2]" 1
130 1 11 CYS HB3 1 16 ILE H 0.000 . 4.420 2.435 2.324 2.485 . 0 0 "[ . 1 . 2]" 1
131 1 11 CYS HB3 1 16 ILE HB 0.000 . 4.540 3.216 3.001 3.290 . 0 0 "[ . 1 . 2]" 1
132 1 11 CYS HB3 1 16 ILE MD 0.000 . 7.030 4.678 3.104 4.830 . 0 0 "[ . 1 . 2]" 1
133 1 11 CYS HB3 1 16 ILE HG12 0.000 . 6.000 3.387 3.137 4.640 . 0 0 "[ . 1 . 2]" 1
134 1 11 CYS HB3 1 16 ILE QG 0.000 . 5.490 3.212 2.981 3.305 . 0 0 "[ . 1 . 2]" 1
135 1 11 CYS HB3 1 16 ILE HG13 0.000 . 6.000 4.295 3.018 4.468 . 0 0 "[ . 1 . 2]" 1
136 1 11 CYS HB3 1 16 ILE MG 0.000 . 6.900 4.734 4.538 4.796 . 0 0 "[ . 1 . 2]" 1
137 1 11 CYS HB3 1 18 PHE QD 0.000 . 8.120 5.812 5.546 6.151 . 0 0 "[ . 1 . 2]" 1
138 1 11 CYS HB3 1 18 PHE QE 0.000 . 6.230 4.474 4.270 4.938 . 0 0 "[ . 1 . 2]" 1
139 1 11 CYS HB3 1 18 PHE HZ 0.000 . 5.910 5.913 5.728 5.927 0.017 9 0 "[ . 1 . 2]" 1
140 1 11 CYS HB3 1 24 TYR QD 0.000 . 8.140 5.421 5.257 5.883 . 0 0 "[ . 1 . 2]" 1
141 1 11 CYS HB3 1 24 TYR QE 0.000 . 7.820 4.095 3.634 5.022 . 0 0 "[ . 1 . 2]" 1
142 1 11 CYS HB3 1 27 HIS HD2 0.000 . 4.640 4.659 4.649 4.679 0.039 8 0 "[ . 1 . 2]" 1
143 1 12 SER H 1 12 SER HB2 0.000 . 4.050 2.926 2.203 3.639 . 0 0 "[ . 1 . 2]" 1
144 1 12 SER H 1 12 SER QB 0.000 . 3.710 2.510 2.180 2.928 . 0 0 "[ . 1 . 2]" 1
145 1 12 SER H 1 12 SER HB3 0.000 . 4.050 3.038 2.548 3.642 . 0 0 "[ . 1 . 2]" 1
146 1 12 SER H 1 13 THR H 0.000 . 2.930 2.706 2.361 2.795 . 0 0 "[ . 1 . 2]" 1
147 1 12 SER H 1 13 THR HB 0.000 . 4.910 4.641 4.592 4.899 . 0 0 "[ . 1 . 2]" 1
148 1 12 SER H 1 13 THR MG 0.000 . 6.530 5.637 5.611 5.675 . 0 0 "[ . 1 . 2]" 1
149 1 12 SER H 1 14 CYS H 0.000 . 4.230 4.283 4.131 4.326 0.096 19 0 "[ . 1 . 2]" 1
150 1 12 SER H 1 24 TYR QE 0.000 . 7.630 4.272 4.062 4.791 . 0 0 "[ . 1 . 2]" 1
151 1 13 THR H 1 13 THR HA 0.000 . 2.860 2.914 2.870 2.925 0.065 7 0 "[ . 1 . 2]" 1
152 1 13 THR H 1 13 THR HB 0.000 . 2.740 2.722 2.539 2.745 0.005 9 0 "[ . 1 . 2]" 1
153 1 13 THR H 1 14 CYS H 0.000 . 2.490 1.949 1.818 2.484 . 0 0 "[ . 1 . 2]" 1
154 1 13 THR HA 1 32 HIS HE1 0.000 . 5.500 5.496 5.296 5.523 0.023 2 0 "[ . 1 . 2]" 1
155 1 13 THR HB 1 14 CYS H 0.000 . 2.740 2.724 2.603 2.755 0.015 19 0 "[ . 1 . 2]" 1
156 1 13 THR HB 1 32 HIS HE1 0.000 . 3.760 2.652 2.482 2.676 . 0 0 "[ . 1 . 2]" 1
157 1 13 THR MG 1 15 ASP H 0.000 . 6.530 4.940 4.886 5.055 . 0 0 "[ . 1 . 2]" 1
158 1 13 THR MG 1 32 HIS HE1 0.000 . 3.920 2.603 2.382 2.746 . 0 0 "[ . 1 . 2]" 1
159 1 14 CYS H 1 14 CYS HB2 0.000 . 3.520 2.559 2.528 2.601 . 0 0 "[ . 1 . 2]" 1
160 1 14 CYS H 1 14 CYS HB3 0.000 . 3.740 3.692 3.682 3.701 . 0 0 "[ . 1 . 2]" 1
161 1 14 CYS H 1 16 ILE H 0.000 . 4.040 3.690 3.657 3.746 . 0 0 "[ . 1 . 2]" 1
162 1 14 CYS H 1 16 ILE QG 0.000 . 6.380 3.924 3.880 3.985 . 0 0 "[ . 1 . 2]" 1
163 1 14 CYS HB2 1 16 ILE H 0.000 . 4.290 3.164 3.071 3.306 . 0 0 "[ . 1 . 2]" 1
164 1 14 CYS HB2 1 16 ILE HB 0.000 . 4.510 3.402 3.331 3.522 . 0 0 "[ . 1 . 2]" 1
165 1 14 CYS HB2 1 16 ILE MD 0.000 . 5.260 3.569 1.985 3.744 . 0 0 "[ . 1 . 2]" 1
166 1 14 CYS HB2 1 16 ILE HG12 0.000 . 4.730 2.161 1.994 3.483 . 0 0 "[ . 1 . 2]" 1
167 1 14 CYS HB2 1 16 ILE QG 0.000 . 4.160 2.043 1.952 2.127 . 0 0 "[ . 1 . 2]" 1
168 1 14 CYS HB2 1 16 ILE HG13 0.000 . 4.730 2.859 1.997 3.017 . 0 0 "[ . 1 . 2]" 1
169 1 14 CYS HB2 1 16 ILE MG 0.000 . 6.750 4.463 4.404 4.509 . 0 0 "[ . 1 . 2]" 1
170 1 14 CYS HB2 1 27 HIS HE1 0.000 . 6.000 3.772 3.500 3.881 . 0 0 "[ . 1 . 2]" 1
171 1 14 CYS HB3 1 15 ASP H 0.000 . 4.330 4.315 4.262 4.365 0.035 8 0 "[ . 1 . 2]" 1
172 1 14 CYS HB3 1 16 ILE H 0.000 . 5.100 4.228 4.094 4.363 . 0 0 "[ . 1 . 2]" 1
173 1 14 CYS HB3 1 16 ILE HB 0.000 . 5.130 4.335 4.209 4.637 . 0 0 "[ . 1 . 2]" 1
174 1 14 CYS HB3 1 16 ILE MD 0.000 . 4.950 2.904 2.053 3.019 . 0 0 "[ . 1 . 2]" 1
175 1 14 CYS HB3 1 16 ILE HG12 0.000 . 4.700 2.359 2.218 3.306 . 0 0 "[ . 1 . 2]" 1
176 1 14 CYS HB3 1 16 ILE QG 0.000 . 4.060 2.201 2.110 2.432 . 0 0 "[ . 1 . 2]" 1
177 1 14 CYS HB3 1 16 ILE HG13 0.000 . 4.700 2.706 2.503 2.781 . 0 0 "[ . 1 . 2]" 1
178 1 14 CYS HB3 1 16 ILE MG 0.000 . 6.220 4.638 4.572 4.737 . 0 0 "[ . 1 . 2]" 1
179 1 14 CYS HB3 1 27 HIS HE1 0.000 . 6.000 3.843 3.581 3.941 . 0 0 "[ . 1 . 2]" 1
180 1 14 CYS HB3 1 32 HIS HE1 0.000 . 6.000 6.024 6.016 6.037 0.037 8 0 "[ . 1 . 2]" 1
181 1 15 ASP H 1 15 ASP HB2 0.000 . 3.460 3.307 3.028 3.485 0.025 17 0 "[ . 1 . 2]" 1
182 1 15 ASP H 1 15 ASP HB3 0.000 . 3.950 3.996 3.961 4.019 0.069 18 0 "[ . 1 . 2]" 1
183 1 15 ASP H 1 16 ILE H 0.000 . 2.900 2.746 2.680 2.813 . 0 0 "[ . 1 . 2]" 1
184 1 15 ASP H 1 16 ILE MD 0.000 . 6.530 4.552 4.475 4.836 . 0 0 "[ . 1 . 2]" 1
185 1 15 ASP H 1 16 ILE HG12 0.000 . 5.500 3.873 3.784 5.331 . 0 0 "[ . 1 . 2]" 1
186 1 15 ASP H 1 16 ILE HG13 0.000 . 5.500 5.423 3.777 5.518 0.018 13 0 "[ . 1 . 2]" 1
187 1 15 ASP H 1 16 ILE MG 0.000 . 6.530 5.961 5.928 5.992 . 0 0 "[ . 1 . 2]" 1
188 1 15 ASP HA 1 16 ILE H 0.000 . 2.770 2.789 2.756 2.814 0.044 7 0 "[ . 1 . 2]" 1
189 1 15 ASP HB2 1 16 ILE H 0.000 . 4.360 4.300 4.208 4.403 0.043 20 0 "[ . 1 . 2]" 1
190 1 15 ASP HB3 1 16 ILE H 0.000 . 4.850 4.350 4.200 4.446 . 0 0 "[ . 1 . 2]" 1
191 1 16 ILE H 1 16 ILE HB 0.000 . 3.140 2.793 2.757 2.828 . 0 0 "[ . 1 . 2]" 1
192 1 16 ILE H 1 16 ILE MD 0.000 . 5.350 3.342 3.291 3.635 . 0 0 "[ . 1 . 2]" 1
193 1 16 ILE H 1 16 ILE HG12 0.000 . 4.910 2.442 2.321 3.620 . 0 0 "[ . 1 . 2]" 1
194 1 16 ILE H 1 16 ILE HG13 0.000 . 4.910 3.795 2.280 3.931 . 0 0 "[ . 1 . 2]" 1
195 1 16 ILE HA 1 16 ILE HB 0.000 . 3.020 3.007 3.005 3.009 . 0 0 "[ . 1 . 2]" 1
196 1 16 ILE HA 1 16 ILE MD 0.000 . 4.760 2.263 2.081 3.955 . 0 0 "[ . 1 . 2]" 1
197 1 16 ILE HA 1 16 ILE HG12 0.000 . 3.830 3.224 2.805 3.261 . 0 0 "[ . 1 . 2]" 1
198 1 16 ILE HA 1 16 ILE HG13 0.000 . 3.830 3.806 3.126 3.846 0.016 19 0 "[ . 1 . 2]" 1
199 1 16 ILE HA 1 17 SER H 0.000 . 2.400 2.388 2.381 2.399 . 0 0 "[ . 1 . 2]" 1
200 1 16 ILE HB 1 17 SER H 0.000 . 3.360 3.373 3.365 3.381 0.021 7 0 "[ . 1 . 2]" 1
201 1 16 ILE HB 1 18 PHE QD 0.000 . 7.620 4.735 4.572 4.899 . 0 0 "[ . 1 . 2]" 1
202 1 16 ILE HB 1 18 PHE QE 0.000 . 6.780 3.509 3.256 3.812 . 0 0 "[ . 1 . 2]" 1
203 1 16 ILE HB 1 18 PHE HZ 0.000 . 4.880 4.012 3.585 4.105 . 0 0 "[ . 1 . 2]" 1
204 1 16 ILE HB 1 27 HIS HD2 0.000 . 5.500 5.501 5.315 5.521 0.021 7 0 "[ . 1 . 2]" 1
205 1 16 ILE MD 1 17 SER H 0.000 . 6.190 3.909 3.834 4.663 . 0 0 "[ . 1 . 2]" 1
206 1 16 ILE MD 1 18 PHE QE 0.000 . 8.650 5.448 3.615 5.623 . 0 0 "[ . 1 . 2]" 1
207 1 16 ILE MD 1 18 PHE HZ 0.000 . 6.530 5.534 2.883 5.773 . 0 0 "[ . 1 . 2]" 1
208 1 16 ILE MD 1 27 HIS HE1 0.000 . 6.530 5.031 2.193 5.338 . 0 0 "[ . 1 . 2]" 1
209 1 16 ILE QG 1 17 SER H 0.000 . 5.200 4.393 4.120 4.411 . 0 0 "[ . 1 . 2]" 1
210 1 16 ILE QG 1 18 PHE QD 0.000 . 8.500 5.998 5.878 6.126 . 0 0 "[ . 1 . 2]" 1
211 1 16 ILE QG 1 18 PHE QE 0.000 . 7.700 4.649 4.517 4.870 . 0 0 "[ . 1 . 2]" 1
212 1 16 ILE QG 1 18 PHE HZ 0.000 . 4.640 4.564 4.446 4.666 0.026 8 0 "[ . 1 . 2]" 1
213 1 16 ILE QG 1 27 HIS HD2 0.000 . 6.380 5.750 5.651 6.013 . 0 0 "[ . 1 . 2]" 1
214 1 16 ILE QG 1 27 HIS HE1 0.000 . 4.180 3.801 3.582 4.181 0.001 8 0 "[ . 1 . 2]" 1
215 1 16 ILE HG12 1 17 SER H 0.000 . 5.500 4.920 4.435 4.951 . 0 0 "[ . 1 . 2]" 1
216 1 16 ILE HG13 1 17 SER H 0.000 . 5.500 4.946 4.892 4.956 . 0 0 "[ . 1 . 2]" 1
217 1 16 ILE MG 1 17 SER H 0.000 . 4.300 1.898 1.885 1.921 . 0 0 "[ . 1 . 2]" 1
218 1 16 ILE MG 1 17 SER HA 0.000 . 6.530 3.801 3.763 3.827 . 0 0 "[ . 1 . 2]" 1
219 1 16 ILE MG 1 18 PHE H 0.000 . 6.530 4.888 4.735 4.933 . 0 0 "[ . 1 . 2]" 1
220 1 16 ILE MG 1 18 PHE HA 0.000 . 6.530 4.595 4.542 4.650 . 0 0 "[ . 1 . 2]" 1
221 1 16 ILE MG 1 18 PHE QD 0.000 . 8.310 4.073 3.565 4.151 . 0 0 "[ . 1 . 2]" 1
222 1 16 ILE MG 1 18 PHE QE 0.000 . 7.350 3.465 2.650 3.571 . 0 0 "[ . 1 . 2]" 1
223 1 16 ILE MG 1 18 PHE HZ 0.000 . 5.010 3.488 2.708 3.641 . 0 0 "[ . 1 . 2]" 1
224 1 16 ILE MG 1 27 HIS HD2 0.000 . 6.530 6.077 5.803 6.115 . 0 0 "[ . 1 . 2]" 1
225 1 16 ILE MG 1 27 HIS HE1 0.000 . 6.530 4.961 4.678 5.081 . 0 0 "[ . 1 . 2]" 1
226 1 17 SER H 1 17 SER HB2 0.000 . 3.610 3.484 2.936 3.618 0.008 8 0 "[ . 1 . 2]" 1
227 1 17 SER H 1 17 SER QB 0.000 . 3.400 3.072 2.595 3.209 . 0 0 "[ . 1 . 2]" 1
228 1 17 SER H 1 17 SER HB3 0.000 . 3.610 3.420 2.776 3.613 0.003 1 0 "[ . 1 . 2]" 1
229 1 17 SER HA 1 18 PHE H 0.000 . 2.520 2.373 2.277 2.413 . 0 0 "[ . 1 . 2]" 1
230 1 17 SER HA 1 18 PHE HB2 0.000 . 4.570 4.364 4.306 4.419 . 0 0 "[ . 1 . 2]" 1
231 1 17 SER HA 1 18 PHE QD 0.000 . 6.570 3.724 3.425 4.422 . 0 0 "[ . 1 . 2]" 1
232 1 17 SER HA 1 18 PHE QE 0.000 . 7.620 4.825 4.620 5.234 . 0 0 "[ . 1 . 2]" 1
233 1 17 SER HB2 1 18 PHE H 0.000 . 4.020 2.897 2.514 3.968 . 0 0 "[ . 1 . 2]" 1
234 1 17 SER HB3 1 18 PHE H 0.000 . 4.020 3.429 3.350 3.603 . 0 0 "[ . 1 . 2]" 1
235 1 18 PHE H 1 18 PHE HB2 0.000 . 3.460 2.705 2.669 2.727 . 0 0 "[ . 1 . 2]" 1
236 1 18 PHE H 1 18 PHE HB3 0.000 . 3.710 3.804 3.784 3.817 0.107 8 0 "[ . 1 . 2]" 1
237 1 18 PHE H 1 19 ASN H 0.000 . 4.230 4.294 4.254 4.316 0.086 7 0 "[ . 1 . 2]" 1
238 1 18 PHE H 1 24 TYR QD 0.000 . 7.640 5.225 4.655 5.568 . 0 0 "[ . 1 . 2]" 1
239 1 18 PHE HA 1 19 ASN H 0.000 . 2.620 2.187 2.157 2.229 . 0 0 "[ . 1 . 2]" 1
240 1 18 PHE HA 1 20 TYR H 0.000 . 3.830 3.680 3.584 3.831 0.001 20 0 "[ . 1 . 2]" 1
241 1 18 PHE HB2 1 19 ASN H 0.000 . 4.200 4.135 4.059 4.212 0.012 1 0 "[ . 1 . 2]" 1
242 1 18 PHE HB2 1 20 TYR H 0.000 . 4.020 3.526 3.354 3.956 . 0 0 "[ . 1 . 2]" 1
243 1 18 PHE HB2 1 23 THR HB 0.000 . 4.850 3.436 3.273 3.668 . 0 0 "[ . 1 . 2]" 1
244 1 18 PHE HB2 1 24 TYR H 0.000 . 5.840 3.508 3.281 3.798 . 0 0 "[ . 1 . 2]" 1
245 1 18 PHE HB2 1 24 TYR QB 0.000 . 5.550 2.500 2.370 2.694 . 0 0 "[ . 1 . 2]" 1
246 1 18 PHE HB2 1 24 TYR QD 0.000 . 8.140 3.863 3.363 4.077 . 0 0 "[ . 1 . 2]" 1
247 1 18 PHE HB3 1 19 ASN H 0.000 . 3.800 3.103 2.962 3.252 . 0 0 "[ . 1 . 2]" 1
248 1 18 PHE HB3 1 20 TYR H 0.000 . 3.580 2.471 2.380 2.662 . 0 0 "[ . 1 . 2]" 1
249 1 18 PHE HB3 1 22 LYS H 0.000 . 5.780 5.809 5.794 5.831 0.051 12 0 "[ . 1 . 2]" 1
250 1 18 PHE HB3 1 23 THR HB 0.000 . 4.260 1.992 1.906 2.175 . 0 0 "[ . 1 . 2]" 1
251 1 18 PHE HB3 1 23 THR MG 0.000 . 5.850 3.383 3.130 3.520 . 0 0 "[ . 1 . 2]" 1
252 1 18 PHE HB3 1 24 TYR H 0.000 . 5.410 3.191 3.151 3.269 . 0 0 "[ . 1 . 2]" 1
253 1 18 PHE HB3 1 24 TYR HB2 0.000 . 4.880 3.520 3.388 3.691 . 0 0 "[ . 1 . 2]" 1
254 1 18 PHE HB3 1 24 TYR QB 0.000 . 4.440 3.444 3.329 3.589 . 0 0 "[ . 1 . 2]" 1
255 1 18 PHE HB3 1 24 TYR HB3 0.000 . 4.880 4.893 4.886 4.902 0.022 18 0 "[ . 1 . 2]" 1
256 1 18 PHE HB3 1 24 TYR QD 0.000 . 8.050 4.949 4.751 5.196 . 0 0 "[ . 1 . 2]" 1
257 1 18 PHE QD 1 19 ASN H 0.000 . 7.620 3.765 3.623 3.883 . 0 0 "[ . 1 . 2]" 1
258 1 18 PHE QD 1 23 THR HA 0.000 . 7.620 4.576 4.318 5.101 . 0 0 "[ . 1 . 2]" 1
259 1 18 PHE QD 1 23 THR HB 0.000 . 6.200 2.327 2.030 3.125 . 0 0 "[ . 1 . 2]" 1
260 1 18 PHE QD 1 23 THR MG 0.000 . 6.790 2.066 1.927 2.415 . 0 0 "[ . 1 . 2]" 1
261 1 18 PHE QD 1 24 TYR H 0.000 . 7.310 3.931 3.604 4.053 . 0 0 "[ . 1 . 2]" 1
262 1 18 PHE QD 1 24 TYR HA 0.000 . 6.070 2.683 2.064 2.990 . 0 0 "[ . 1 . 2]" 1
263 1 18 PHE QD 1 24 TYR HB2 0.000 . 7.560 2.764 2.403 3.020 . 0 0 "[ . 1 . 2]" 1
264 1 18 PHE QD 1 24 TYR QB 0.000 . 7.310 2.731 2.382 2.977 . 0 0 "[ . 1 . 2]" 1
265 1 18 PHE QD 1 24 TYR HB3 0.000 . 7.560 4.269 3.883 4.519 . 0 0 "[ . 1 . 2]" 1
266 1 18 PHE QD 1 24 TYR QD 0.000 . 9.110 2.081 1.976 2.248 . 0 0 "[ . 1 . 2]" 1
267 1 18 PHE QD 1 24 TYR QE 0.000 . 9.480 3.938 3.735 4.209 . 0 0 "[ . 1 . 2]" 1
268 1 18 PHE QE 1 23 THR HB 0.000 . 7.620 3.945 3.738 4.521 . 0 0 "[ . 1 . 2]" 1
269 1 18 PHE QE 1 23 THR MG 0.000 . 7.440 2.510 2.264 3.041 . 0 0 "[ . 1 . 2]" 1
270 1 18 PHE QE 1 24 TYR HB2 0.000 . 8.120 4.536 4.396 4.758 . 0 0 "[ . 1 . 2]" 1
271 1 18 PHE QE 1 24 TYR HB3 0.000 . 8.120 5.549 5.414 5.786 . 0 0 "[ . 1 . 2]" 1
272 1 18 PHE QE 1 27 HIS H 0.000 . 7.620 4.575 4.312 4.658 . 0 0 "[ . 1 . 2]" 1
273 1 18 PHE QE 1 27 HIS HA 0.000 . 7.620 4.773 4.662 4.846 . 0 0 "[ . 1 . 2]" 1
274 1 18 PHE QE 1 27 HIS HE1 0.000 . 7.620 5.047 4.906 5.164 . 0 0 "[ . 1 . 2]" 1
275 1 18 PHE HZ 1 23 THR MG 0.000 . 6.530 4.198 3.591 4.480 . 0 0 "[ . 1 . 2]" 1
276 1 18 PHE HZ 1 27 HIS HB2 0.000 . 5.910 2.109 1.986 2.487 . 0 0 "[ . 1 . 2]" 1
277 1 18 PHE HZ 1 27 HIS HB3 0.000 . 5.290 3.240 3.061 3.686 . 0 0 "[ . 1 . 2]" 1
278 1 18 PHE HZ 1 27 HIS HD2 0.000 . 4.790 4.357 4.234 4.696 . 0 0 "[ . 1 . 2]" 1
279 1 18 PHE HZ 1 27 HIS HE1 0.000 . 4.720 4.426 4.302 4.581 . 0 0 "[ . 1 . 2]" 1
280 1 18 PHE HZ 1 31 TYR QD 0.000 . 7.640 5.685 5.187 6.511 . 0 0 "[ . 1 . 2]" 1
281 1 19 ASN H 1 19 ASN HB2 0.000 . 3.460 2.442 2.186 3.572 0.112 20 0 "[ . 1 . 2]" 1
282 1 19 ASN H 1 19 ASN HB3 0.000 . 3.860 3.326 2.515 3.572 . 0 0 "[ . 1 . 2]" 1
283 1 19 ASN H 1 19 ASN HD21 0.000 . 5.500 3.965 2.462 5.013 . 0 0 "[ . 1 . 2]" 1
284 1 19 ASN H 1 19 ASN HD22 0.000 . 5.500 4.799 4.062 5.498 . 0 0 "[ . 1 . 2]" 1
285 1 19 ASN H 1 20 TYR H 0.000 . 2.990 2.547 2.279 2.627 . 0 0 "[ . 1 . 2]" 1
286 1 19 ASN HA 1 19 ASN HD22 0.000 . 5.500 4.064 3.323 5.220 . 0 0 "[ . 1 . 2]" 1
287 1 19 ASN HA 1 20 TYR QE 0.000 . 7.630 5.994 5.337 6.543 . 0 0 "[ . 1 . 2]" 1
288 1 19 ASN HB2 1 20 TYR H 0.000 . 4.260 3.858 3.272 4.263 0.003 9 0 "[ . 1 . 2]" 1
289 1 19 ASN HB2 1 20 TYR QD 0.000 . 7.920 3.839 2.580 5.034 . 0 0 "[ . 1 . 2]" 1
290 1 19 ASN HB2 1 20 TYR QE 0.000 . 8.130 4.602 3.065 5.688 . 0 0 "[ . 1 . 2]" 1
291 1 19 ASN HB3 1 20 TYR H 0.000 . 4.200 4.109 3.731 4.238 0.038 17 0 "[ . 1 . 2]" 1
292 1 19 ASN HB3 1 20 TYR QD 0.000 . 8.140 3.859 2.455 5.596 . 0 0 "[ . 1 . 2]" 1
293 1 19 ASN HB3 1 20 TYR QE 0.000 . 8.130 4.244 3.070 6.490 . 0 0 "[ . 1 . 2]" 1
294 1 20 TYR H 1 20 TYR HB2 0.000 . 3.520 2.757 2.505 2.849 . 0 0 "[ . 1 . 2]" 1
295 1 20 TYR H 1 20 TYR HB3 0.000 . 3.830 3.792 3.630 3.861 0.031 12 0 "[ . 1 . 2]" 1
296 1 20 TYR H 1 21 VAL H 0.000 . 4.480 4.150 3.990 4.340 . 0 0 "[ . 1 . 2]" 1
297 1 20 TYR H 1 23 THR MG 0.000 . 6.060 4.367 4.033 4.548 . 0 0 "[ . 1 . 2]" 1
298 1 20 TYR HA 1 21 VAL H 0.000 . 2.590 2.152 2.140 2.167 . 0 0 "[ . 1 . 2]" 1
299 1 20 TYR HA 1 21 VAL MG1 0.000 . 6.530 5.461 5.447 5.475 . 0 0 "[ . 1 . 2]" 1
300 1 20 TYR HA 1 21 VAL QG 0.000 . 5.920 3.543 3.514 3.584 . 0 0 "[ . 1 . 2]" 1
301 1 20 TYR HA 1 21 VAL MG2 0.000 . 6.530 3.589 3.559 3.635 . 0 0 "[ . 1 . 2]" 1
302 1 20 TYR HA 1 22 LYS H 0.000 . 4.070 3.749 3.646 3.831 . 0 0 "[ . 1 . 2]" 1
303 1 20 TYR HA 1 23 THR H 0.000 . 4.420 4.445 4.435 4.465 0.045 17 0 "[ . 1 . 2]" 1
304 1 20 TYR HB2 1 21 VAL H 0.000 . 4.360 4.357 4.253 4.392 0.032 12 0 "[ . 1 . 2]" 1
305 1 20 TYR HB2 1 23 THR H 0.000 . 3.330 3.037 2.745 3.262 . 0 0 "[ . 1 . 2]" 1
306 1 20 TYR HB3 1 21 VAL H 0.000 . 3.830 3.375 3.266 3.512 . 0 0 "[ . 1 . 2]" 1
307 1 20 TYR HB3 1 22 LYS H 0.000 . 3.890 2.592 2.431 2.680 . 0 0 "[ . 1 . 2]" 1
308 1 20 TYR HB3 1 23 THR H 0.000 . 3.670 2.926 2.767 3.264 . 0 0 "[ . 1 . 2]" 1
309 1 20 TYR QD 1 21 VAL H 0.000 . 7.640 3.586 2.904 4.344 . 0 0 "[ . 1 . 2]" 1
310 1 20 TYR QD 1 21 VAL MG1 0.000 . 8.670 6.249 5.844 6.678 . 0 0 "[ . 1 . 2]" 1
311 1 20 TYR QD 1 21 VAL MG2 0.000 . 8.670 4.504 3.864 5.165 . 0 0 "[ . 1 . 2]" 1
312 1 20 TYR QD 1 22 LYS H 0.000 . 7.640 4.152 3.739 4.489 . 0 0 "[ . 1 . 2]" 1
313 1 20 TYR QD 1 23 THR MG 0.000 . 7.990 4.707 4.412 5.265 . 0 0 "[ . 1 . 2]" 1
314 1 20 TYR QE 1 21 VAL H 0.000 . 7.630 5.704 5.154 6.276 . 0 0 "[ . 1 . 2]" 1
315 1 21 VAL H 1 21 VAL HB 0.000 . 2.800 2.752 2.693 2.817 0.017 7 0 "[ . 1 . 2]" 1
316 1 21 VAL H 1 21 VAL QG 0.000 . 4.250 1.970 1.916 2.070 . 0 0 "[ . 1 . 2]" 1
317 1 21 VAL H 1 22 LYS H 0.000 . 3.080 2.762 2.711 2.802 . 0 0 "[ . 1 . 2]" 1
318 1 21 VAL H 1 22 LYS HA 0.000 . 5.410 5.338 5.298 5.365 . 0 0 "[ . 1 . 2]" 1
319 1 21 VAL H 1 23 THR H 0.000 . 4.720 4.324 4.252 4.408 . 0 0 "[ . 1 . 2]" 1
320 1 21 VAL H 1 25 LEU QD 0.000 . 8.100 5.603 5.206 5.997 . 0 0 "[ . 1 . 2]" 1
321 1 21 VAL HA 1 23 THR H 0.000 . 4.450 4.158 4.052 4.298 . 0 0 "[ . 1 . 2]" 1
322 1 21 VAL HA 1 24 TYR H 0.000 . 3.300 3.295 3.239 3.316 0.016 15 0 "[ . 1 . 2]" 1
323 1 21 VAL HA 1 24 TYR HB2 0.000 . 3.860 3.314 3.198 3.451 . 0 0 "[ . 1 . 2]" 1
324 1 21 VAL HA 1 24 TYR QB 0.000 . 3.540 2.701 2.594 2.828 . 0 0 "[ . 1 . 2]" 1
325 1 21 VAL HA 1 24 TYR HB3 0.000 . 3.860 2.864 2.726 3.028 . 0 0 "[ . 1 . 2]" 1
326 1 21 VAL HA 1 24 TYR QD 0.000 . 7.640 4.117 3.914 4.509 . 0 0 "[ . 1 . 2]" 1
327 1 21 VAL HB 1 22 LYS H 0.000 . 2.930 2.892 2.854 2.937 0.007 12 0 "[ . 1 . 2]" 1
328 1 21 VAL QG 1 22 LYS H 0.000 . 4.970 3.389 3.370 3.407 . 0 0 "[ . 1 . 2]" 1
329 1 21 VAL QG 1 23 THR H 0.000 . 8.090 4.599 4.535 4.692 . 0 0 "[ . 1 . 2]" 1
330 1 21 VAL QG 1 24 TYR QB 0.000 . 7.750 3.073 2.975 3.165 . 0 0 "[ . 1 . 2]" 1
331 1 21 VAL QG 1 24 TYR QD 0.000 . 8.170 3.359 3.152 3.646 . 0 0 "[ . 1 . 2]" 1
332 1 21 VAL QG 1 25 LEU HB2 0.000 . 6.200 4.288 4.087 4.607 . 0 0 "[ . 1 . 2]" 1
333 1 21 VAL QG 1 25 LEU HG 0.000 . 5.420 2.899 2.626 3.195 . 0 0 "[ . 1 . 2]" 1
334 1 21 VAL MG1 1 22 LYS H 0.000 . 5.850 3.840 3.778 3.916 . 0 0 "[ . 1 . 2]" 1
335 1 21 VAL MG1 1 24 TYR H 0.000 . 6.530 4.406 4.316 4.464 . 0 0 "[ . 1 . 2]" 1
336 1 21 VAL MG1 1 24 TYR HB2 0.000 . 8.780 4.342 4.207 4.437 . 0 0 "[ . 1 . 2]" 1
337 1 21 VAL MG1 1 24 TYR HB3 0.000 . 8.780 3.233 3.104 3.344 . 0 0 "[ . 1 . 2]" 1
338 1 21 VAL MG1 1 24 TYR QD 0.000 . 8.670 3.415 3.186 3.706 . 0 0 "[ . 1 . 2]" 1
339 1 21 VAL MG1 1 24 TYR QE 0.000 . 8.660 5.121 4.891 5.291 . 0 0 "[ . 1 . 2]" 1
340 1 21 VAL MG1 1 25 LEU HB2 0.000 . 6.870 4.347 4.135 4.685 . 0 0 "[ . 1 . 2]" 1
341 1 21 VAL MG1 1 25 LEU HG 0.000 . 6.530 2.909 2.634 3.210 . 0 0 "[ . 1 . 2]" 1
342 1 21 VAL MG2 1 22 LYS H 0.000 . 5.850 3.773 3.708 3.816 . 0 0 "[ . 1 . 2]" 1
343 1 21 VAL MG2 1 24 TYR H 0.000 . 6.530 5.180 5.141 5.208 . 0 0 "[ . 1 . 2]" 1
344 1 21 VAL MG2 1 24 TYR HB2 0.000 . 8.780 5.003 4.911 5.092 . 0 0 "[ . 1 . 2]" 1
345 1 21 VAL MG2 1 24 TYR HB3 0.000 . 8.780 4.679 4.568 4.785 . 0 0 "[ . 1 . 2]" 1
346 1 21 VAL MG2 1 24 TYR QD 0.000 . 8.670 4.995 4.770 5.405 . 0 0 "[ . 1 . 2]" 1
347 1 21 VAL MG2 1 24 TYR QE 0.000 . 8.660 6.503 6.309 6.699 . 0 0 "[ . 1 . 2]" 1
348 1 21 VAL MG2 1 25 LEU HB2 0.000 . 6.870 6.562 6.409 6.810 . 0 0 "[ . 1 . 2]" 1
349 1 21 VAL MG2 1 25 LEU HG 0.000 . 6.530 5.557 5.135 5.847 . 0 0 "[ . 1 . 2]" 1
350 1 22 LYS H 1 22 LYS HD2 0.000 . 5.100 3.634 1.993 4.937 . 0 0 "[ . 1 . 2]" 1
351 1 22 LYS H 1 22 LYS QD 0.000 . 4.410 3.222 1.984 4.363 . 0 0 "[ . 1 . 2]" 1
352 1 22 LYS H 1 22 LYS HD3 0.000 . 5.100 3.931 2.439 5.100 . 0 0 "[ . 1 . 2]" 1
353 1 22 LYS H 1 23 THR H 0.000 . 3.050 2.596 2.580 2.613 . 0 0 "[ . 1 . 2]" 1
354 1 22 LYS HA 1 23 THR H 0.000 . 3.550 3.515 3.499 3.535 . 0 0 "[ . 1 . 2]" 1
355 1 22 LYS HA 1 24 TYR H 0.000 . 4.420 4.422 4.374 4.438 0.018 1 0 "[ . 1 . 2]" 1
356 1 22 LYS HA 1 25 LEU MD1 0.000 . 6.430 2.497 2.023 4.610 . 0 0 "[ . 1 . 2]" 1
357 1 22 LYS HA 1 25 LEU QD 0.000 . 5.380 2.445 2.021 3.705 . 0 0 "[ . 1 . 2]" 1
358 1 22 LYS HA 1 25 LEU MD2 0.000 . 6.430 4.748 3.905 4.981 . 0 0 "[ . 1 . 2]" 1
359 1 22 LYS HA 1 26 ALA H 0.000 . 4.140 4.174 4.163 4.189 0.049 17 0 "[ . 1 . 2]" 1
360 1 22 LYS QB 1 23 THR H 0.000 . 3.870 2.872 2.564 3.513 . 0 0 "[ . 1 . 2]" 1
361 1 22 LYS HB2 1 23 THR H 0.000 . 4.080 3.181 2.610 3.979 . 0 0 "[ . 1 . 2]" 1
362 1 22 LYS HB3 1 23 THR H 0.000 . 4.080 3.606 2.620 4.081 0.001 13 0 "[ . 1 . 2]" 1
363 1 22 LYS QD 1 23 THR H 0.000 . 5.120 4.128 2.583 4.876 . 0 0 "[ . 1 . 2]" 1
364 1 22 LYS HD2 1 23 THR H 0.000 . 5.500 4.578 2.809 5.499 . 0 0 "[ . 1 . 2]" 1
365 1 22 LYS HD3 1 23 THR H 0.000 . 5.500 4.828 3.014 5.478 . 0 0 "[ . 1 . 2]" 1
366 1 22 LYS QG 1 23 THR H 0.000 . 6.380 3.673 1.963 4.594 . 0 0 "[ . 1 . 2]" 1
367 1 23 THR H 1 23 THR HB 0.000 . 2.960 2.929 2.578 2.976 0.016 17 0 "[ . 1 . 2]" 1
368 1 23 THR H 1 24 TYR H 0.000 . 2.770 2.548 2.501 2.601 . 0 0 "[ . 1 . 2]" 1
369 1 23 THR H 1 24 TYR HB2 0.000 . 6.000 4.852 4.804 4.931 . 0 0 "[ . 1 . 2]" 1
370 1 23 THR H 1 24 TYR QB 0.000 . 5.690 4.309 4.264 4.350 . 0 0 "[ . 1 . 2]" 1
371 1 23 THR H 1 24 TYR HB3 0.000 . 6.000 4.823 4.698 4.954 . 0 0 "[ . 1 . 2]" 1
372 1 23 THR HA 1 24 TYR H 0.000 . 3.610 3.522 3.513 3.528 . 0 0 "[ . 1 . 2]" 1
373 1 23 THR HA 1 25 LEU H 0.000 . 3.920 4.002 3.980 4.013 0.093 6 0 "[ . 1 . 2]" 1
374 1 23 THR HB 1 24 TYR H 0.000 . 3.300 2.714 2.632 2.777 . 0 0 "[ . 1 . 2]" 1
375 1 23 THR MG 1 24 TYR H 0.000 . 5.850 4.003 3.646 4.068 . 0 0 "[ . 1 . 2]" 1
376 1 24 TYR H 1 24 TYR HB2 0.000 . 3.460 2.472 2.398 2.555 . 0 0 "[ . 1 . 2]" 1
377 1 24 TYR H 1 24 TYR QB 0.000 . 3.220 2.248 2.233 2.256 . 0 0 "[ . 1 . 2]" 1
378 1 24 TYR H 1 24 TYR HB3 0.000 . 3.460 2.588 2.499 2.662 . 0 0 "[ . 1 . 2]" 1
379 1 24 TYR H 1 25 LEU H 0.000 . 2.930 2.558 2.522 2.581 . 0 0 "[ . 1 . 2]" 1
380 1 24 TYR H 1 25 LEU HB2 0.000 . 5.070 4.580 4.475 4.723 . 0 0 "[ . 1 . 2]" 1
381 1 24 TYR H 1 25 LEU HG 0.000 . 5.500 4.895 4.468 5.523 0.023 19 0 "[ . 1 . 2]" 1
382 1 24 TYR H 1 26 ALA H 0.000 . 4.350 4.118 4.065 4.232 . 0 0 "[ . 1 . 2]" 1
383 1 24 TYR HA 1 27 HIS H 0.000 . 3.390 3.465 3.448 3.477 0.087 11 0 "[ . 1 . 2]" 1
384 1 24 TYR HA 1 27 HIS HB3 0.000 . 3.640 2.755 2.619 2.853 . 0 0 "[ . 1 . 2]" 1
385 1 24 TYR HA 1 28 LYS H 0.000 . 5.000 4.347 4.094 4.472 . 0 0 "[ . 1 . 2]" 1
386 1 24 TYR QB 1 25 LEU H 0.000 . 3.610 2.781 2.739 2.846 . 0 0 "[ . 1 . 2]" 1
387 1 24 TYR QB 1 27 HIS H 0.000 . 5.890 4.984 4.967 5.013 . 0 0 "[ . 1 . 2]" 1
388 1 24 TYR HB2 1 25 LEU H 0.000 . 3.920 3.944 3.923 3.973 0.053 6 0 "[ . 1 . 2]" 1
389 1 24 TYR HB3 1 25 LEU H 0.000 . 3.920 2.843 2.791 2.921 . 0 0 "[ . 1 . 2]" 1
390 1 24 TYR QD 1 25 LEU H 0.000 . 7.270 4.323 3.901 4.498 . 0 0 "[ . 1 . 2]" 1
391 1 24 TYR QD 1 25 LEU HA 0.000 . 7.640 4.552 3.535 4.791 . 0 0 "[ . 1 . 2]" 1
392 1 24 TYR QD 1 25 LEU HB2 0.000 . 8.140 5.809 5.319 6.024 . 0 0 "[ . 1 . 2]" 1
393 1 24 TYR QD 1 25 LEU MD1 0.000 . 8.670 5.145 4.798 5.483 . 0 0 "[ . 1 . 2]" 1
394 1 24 TYR QD 1 25 LEU QD 0.000 . 7.790 4.056 2.951 4.709 . 0 0 "[ . 1 . 2]" 1
395 1 24 TYR QD 1 25 LEU MD2 0.000 . 8.670 4.328 2.968 5.263 . 0 0 "[ . 1 . 2]" 1
396 1 24 TYR QD 1 25 LEU HG 0.000 . 6.370 4.210 3.588 5.600 . 0 0 "[ . 1 . 2]" 1
397 1 24 TYR QD 1 27 HIS H 0.000 . 7.640 4.962 4.788 5.416 . 0 0 "[ . 1 . 2]" 1
398 1 24 TYR QD 1 28 LYS QG 0.000 . 8.520 5.767 5.113 6.176 . 0 0 "[ . 1 . 2]" 1
399 1 24 TYR QE 1 25 LEU H 0.000 . 7.630 6.168 5.928 6.348 . 0 0 "[ . 1 . 2]" 1
400 1 24 TYR QE 1 25 LEU HA 0.000 . 7.630 5.690 5.043 6.001 . 0 0 "[ . 1 . 2]" 1
401 1 24 TYR QE 1 25 LEU HB2 0.000 . 8.130 7.551 7.214 7.773 . 0 0 "[ . 1 . 2]" 1
402 1 24 TYR QE 1 25 LEU MD1 0.000 . 8.660 6.559 6.072 6.885 . 0 0 "[ . 1 . 2]" 1
403 1 24 TYR QE 1 25 LEU QD 0.000 . 7.830 5.005 4.061 5.774 . 0 0 "[ . 1 . 2]" 1
404 1 24 TYR QE 1 25 LEU MD2 0.000 . 8.660 5.227 4.119 6.223 . 0 0 "[ . 1 . 2]" 1
405 1 24 TYR QE 1 28 LYS HB2 0.000 . 8.130 4.788 4.120 5.013 . 0 0 "[ . 1 . 2]" 1
406 1 24 TYR QE 1 28 LYS QB 0.000 . 7.640 4.627 3.949 4.844 . 0 0 "[ . 1 . 2]" 1
407 1 24 TYR QE 1 28 LYS HB3 0.000 . 8.130 6.128 5.065 6.409 . 0 0 "[ . 1 . 2]" 1
408 1 24 TYR QE 1 28 LYS QG 0.000 . 8.510 5.106 4.307 5.694 . 0 0 "[ . 1 . 2]" 1
409 1 25 LEU H 1 25 LEU MD1 0.000 . 5.320 3.577 3.233 4.225 . 0 0 "[ . 1 . 2]" 1
410 1 25 LEU H 1 25 LEU QD 0.000 . 4.920 3.225 2.222 3.473 . 0 0 "[ . 1 . 2]" 1
411 1 25 LEU H 1 25 LEU MD2 0.000 . 5.320 3.860 2.230 4.202 . 0 0 "[ . 1 . 2]" 1
412 1 25 LEU H 1 26 ALA H 0.000 . 2.960 2.441 2.424 2.481 . 0 0 "[ . 1 . 2]" 1
413 1 25 LEU H 1 27 HIS H 0.000 . 4.200 3.790 3.753 3.849 . 0 0 "[ . 1 . 2]" 1
414 1 25 LEU HA 1 25 LEU QD 0.000 . 4.220 2.247 1.936 2.520 . 0 0 "[ . 1 . 2]" 1
415 1 25 LEU HA 1 27 HIS H 0.000 . 4.420 4.107 4.045 4.230 . 0 0 "[ . 1 . 2]" 1
416 1 25 LEU HA 1 28 LYS H 0.000 . 3.830 3.466 3.356 3.653 . 0 0 "[ . 1 . 2]" 1
417 1 25 LEU HA 1 28 LYS HB2 0.000 . 3.670 3.503 3.289 3.669 . 0 0 "[ . 1 . 2]" 1
418 1 25 LEU HA 1 28 LYS HB3 0.000 . 3.670 3.509 3.334 3.673 0.003 13 0 "[ . 1 . 2]" 1
419 1 25 LEU HA 1 29 GLN H 0.000 . 4.140 4.161 4.147 4.177 0.037 11 0 "[ . 1 . 2]" 1
420 1 25 LEU HB2 1 26 ALA H 0.000 . 3.610 2.640 2.555 2.727 . 0 0 "[ . 1 . 2]" 1
421 1 25 LEU HB3 1 26 ALA H 0.000 . 3.830 3.373 3.202 3.538 . 0 0 "[ . 1 . 2]" 1
422 1 25 LEU HB3 1 27 HIS H 0.000 . 5.660 5.240 5.140 5.433 . 0 0 "[ . 1 . 2]" 1
423 1 25 LEU MD1 1 26 ALA H 0.000 . 6.530 4.449 4.231 4.798 . 0 0 "[ . 1 . 2]" 1
424 1 25 LEU MD2 1 26 ALA H 0.000 . 6.530 4.665 4.079 4.798 . 0 0 "[ . 1 . 2]" 1
425 1 25 LEU HG 1 26 ALA H 0.000 . 5.500 4.605 4.380 4.823 . 0 0 "[ . 1 . 2]" 1
426 1 26 ALA H 1 26 ALA HA 0.000 . 2.740 2.804 2.798 2.812 0.072 5 0 "[ . 1 . 2]" 1
427 1 26 ALA H 1 28 LYS H 0.000 . 4.510 4.323 4.237 4.521 0.011 11 0 "[ . 1 . 2]" 1
428 1 26 ALA HA 1 29 GLN H 0.000 . 3.480 3.457 3.394 3.497 0.017 20 0 "[ . 1 . 2]" 1
429 1 26 ALA HA 1 29 GLN HB2 0.000 . 3.890 3.273 2.664 3.552 . 0 0 "[ . 1 . 2]" 1
430 1 26 ALA HA 1 29 GLN HB3 0.000 . 4.110 3.133 2.634 3.728 . 0 0 "[ . 1 . 2]" 1
431 1 26 ALA HA 1 30 PHE H 0.000 . 4.380 4.139 3.877 4.391 0.011 20 0 "[ . 1 . 2]" 1
432 1 26 ALA HA 1 30 PHE QD 0.000 . 7.620 4.624 3.114 5.734 . 0 0 "[ . 1 . 2]" 1
433 1 26 ALA HA 1 30 PHE QE 0.000 . 7.620 6.200 3.555 7.626 0.006 6 0 "[ . 1 . 2]" 1
434 1 26 ALA MB 1 29 GLN H 0.000 . 7.030 4.604 4.572 4.650 . 0 0 "[ . 1 . 2]" 1
435 1 26 ALA MB 1 30 PHE QD 0.000 . 9.150 4.139 2.746 4.940 . 0 0 "[ . 1 . 2]" 1
436 1 26 ALA MB 1 30 PHE QE 0.000 . 9.150 5.204 2.998 6.510 . 0 0 "[ . 1 . 2]" 1
437 1 27 HIS H 1 27 HIS HB2 0.000 . 3.270 2.757 2.698 2.801 . 0 0 "[ . 1 . 2]" 1
438 1 27 HIS H 1 27 HIS HB3 0.000 . 3.120 2.371 2.338 2.418 . 0 0 "[ . 1 . 2]" 1
439 1 27 HIS H 1 28 LYS H 0.000 . 3.140 2.599 2.529 2.796 . 0 0 "[ . 1 . 2]" 1
440 1 27 HIS HA 1 30 PHE H 0.000 . 4.140 3.457 3.367 3.502 . 0 0 "[ . 1 . 2]" 1
441 1 27 HIS HA 1 30 PHE HB3 0.000 . 4.570 3.596 2.879 4.576 0.006 15 0 "[ . 1 . 2]" 1
442 1 27 HIS HA 1 31 TYR QD 0.000 . 6.240 4.543 3.965 5.282 . 0 0 "[ . 1 . 2]" 1
443 1 27 HIS HA 1 31 TYR QE 0.000 . 7.630 6.596 6.020 7.261 . 0 0 "[ . 1 . 2]" 1
444 1 27 HIS HB2 1 28 LYS H 0.000 . 4.360 3.966 3.804 4.048 . 0 0 "[ . 1 . 2]" 1
445 1 27 HIS HB3 1 28 LYS H 0.000 . 3.710 2.631 2.369 2.756 . 0 0 "[ . 1 . 2]" 1
446 1 27 HIS HD2 1 28 LYS H 0.000 . 5.250 3.636 3.277 3.855 . 0 0 "[ . 1 . 2]" 1
447 1 27 HIS HD2 1 28 LYS HA 0.000 . 4.200 3.560 3.408 3.685 . 0 0 "[ . 1 . 2]" 1
448 1 27 HIS HD2 1 28 LYS HB2 0.000 . 6.000 3.833 3.573 4.092 . 0 0 "[ . 1 . 2]" 1
449 1 27 HIS HD2 1 28 LYS QB 0.000 . 5.740 3.752 3.507 3.994 . 0 0 "[ . 1 . 2]" 1
450 1 27 HIS HD2 1 28 LYS HB3 0.000 . 6.000 5.349 5.109 5.578 . 0 0 "[ . 1 . 2]" 1
451 1 27 HIS HD2 1 28 LYS QG 0.000 . 6.380 4.280 3.610 5.084 . 0 0 "[ . 1 . 2]" 1
452 1 27 HIS HD2 1 31 TYR H 0.000 . 5.500 5.520 5.500 5.543 0.043 8 0 "[ . 1 . 2]" 1
453 1 27 HIS HD2 1 31 TYR HB3 0.000 . 6.000 4.168 3.932 4.669 . 0 0 "[ . 1 . 2]" 1
454 1 27 HIS HE1 1 31 TYR H 0.000 . 5.500 5.387 5.011 5.512 0.012 9 0 "[ . 1 . 2]" 1
455 1 27 HIS HE1 1 31 TYR HB2 0.000 . 6.000 3.269 2.994 3.478 . 0 0 "[ . 1 . 2]" 1
456 1 27 HIS HE1 1 31 TYR HB3 0.000 . 6.000 3.113 2.865 3.253 . 0 0 "[ . 1 . 2]" 1
457 1 27 HIS HE1 1 32 HIS HD2 0.000 . 4.140 4.171 4.161 4.192 0.052 8 0 "[ . 1 . 2]" 1
458 1 28 LYS H 1 28 LYS HB2 0.000 . 3.670 2.249 2.137 2.349 . 0 0 "[ . 1 . 2]" 1
459 1 28 LYS H 1 28 LYS QB 0.000 . 3.440 2.171 2.098 2.227 . 0 0 "[ . 1 . 2]" 1
460 1 28 LYS H 1 28 LYS HB3 0.000 . 3.670 2.882 2.760 3.057 . 0 0 "[ . 1 . 2]" 1
461 1 28 LYS H 1 29 GLN H 0.000 . 3.300 2.521 2.468 2.665 . 0 0 "[ . 1 . 2]" 1
462 1 28 LYS HA 1 32 HIS H 0.000 . 3.640 2.786 2.643 3.590 . 0 0 "[ . 1 . 2]" 1
463 1 28 LYS HA 1 32 HIS HB2 0.000 . 3.710 2.272 2.065 2.328 . 0 0 "[ . 1 . 2]" 1
464 1 28 LYS HA 1 32 HIS HB3 0.000 . 3.980 3.975 3.743 4.000 0.020 2 0 "[ . 1 . 2]" 1
465 1 28 LYS HA 1 32 HIS HD2 0.000 . 3.050 2.327 2.047 2.553 . 0 0 "[ . 1 . 2]" 1
466 1 28 LYS QB 1 29 GLN H 0.000 . 3.590 2.797 2.683 3.008 . 0 0 "[ . 1 . 2]" 1
467 1 28 LYS QB 1 32 HIS HB3 0.000 . 6.880 5.291 4.925 5.394 . 0 0 "[ . 1 . 2]" 1
468 1 28 LYS QB 1 32 HIS HD2 0.000 . 5.720 4.222 3.974 4.394 . 0 0 "[ . 1 . 2]" 1
469 1 28 LYS HB2 1 29 GLN H 0.000 . 3.800 3.696 3.603 3.802 0.002 20 0 "[ . 1 . 2]" 1
470 1 28 LYS HB2 1 32 HIS HB2 0.000 . 6.000 4.504 4.254 4.706 . 0 0 "[ . 1 . 2]" 1
471 1 28 LYS HB2 1 32 HIS HD2 0.000 . 6.000 4.455 4.174 4.649 . 0 0 "[ . 1 . 2]" 1
472 1 28 LYS HB3 1 29 GLN H 0.000 . 3.800 2.898 2.750 3.162 . 0 0 "[ . 1 . 2]" 1
473 1 28 LYS HB3 1 32 HIS HB2 0.000 . 6.000 4.365 3.974 4.516 . 0 0 "[ . 1 . 2]" 1
474 1 28 LYS HB3 1 32 HIS HD2 0.000 . 6.000 5.237 4.931 5.460 . 0 0 "[ . 1 . 2]" 1
475 1 28 LYS QG 1 32 HIS HB2 0.000 . 6.780 2.463 2.205 2.972 . 0 0 "[ . 1 . 2]" 1
476 1 28 LYS QG 1 32 HIS HB3 0.000 . 6.880 3.480 3.118 3.982 . 0 0 "[ . 1 . 2]" 1
477 1 28 LYS QG 1 32 HIS HD2 0.000 . 6.100 3.597 3.107 4.283 . 0 0 "[ . 1 . 2]" 1
478 1 29 GLN H 1 29 GLN HB2 0.000 . 3.300 2.264 2.134 2.460 . 0 0 "[ . 1 . 2]" 1
479 1 29 GLN H 1 29 GLN HB3 0.000 . 3.360 2.984 2.688 3.366 0.006 13 0 "[ . 1 . 2]" 1
480 1 29 GLN HA 1 29 GLN HG2 0.000 . 4.140 2.832 2.078 3.602 . 0 0 "[ . 1 . 2]" 1
481 1 29 GLN HA 1 29 GLN QG 0.000 . 3.910 2.250 2.057 2.550 . 0 0 "[ . 1 . 2]" 1
482 1 29 GLN HA 1 29 GLN HG3 0.000 . 4.140 2.724 2.102 3.606 . 0 0 "[ . 1 . 2]" 1
483 1 29 GLN HA 1 30 PHE H 0.000 . 3.610 3.415 3.357 3.481 . 0 0 "[ . 1 . 2]" 1
484 1 29 GLN HA 1 33 LYS H 0.000 . 5.380 5.070 4.590 5.382 0.002 16 0 "[ . 1 . 2]" 1
485 1 29 GLN HB2 1 30 PHE H 0.000 . 3.890 3.831 3.357 3.913 0.023 8 0 "[ . 1 . 2]" 1
486 1 29 GLN HB2 1 30 PHE QD 0.000 . 8.120 5.546 3.310 6.740 . 0 0 "[ . 1 . 2]" 1
487 1 29 GLN HB3 1 30 PHE H 0.000 . 3.670 3.356 2.971 3.551 . 0 0 "[ . 1 . 2]" 1
488 1 29 GLN HB3 1 30 PHE QD 0.000 . 8.120 4.174 2.192 5.303 . 0 0 "[ . 1 . 2]" 1
489 1 29 GLN QG 1 30 PHE H 0.000 . 6.380 4.590 4.287 4.796 . 0 0 "[ . 1 . 2]" 1
490 1 29 GLN QG 1 30 PHE QD 0.000 . 8.500 5.294 3.698 6.396 . 0 0 "[ . 1 . 2]" 1
491 1 30 PHE H 1 30 PHE HB2 0.000 . 3.430 2.619 2.367 2.890 . 0 0 "[ . 1 . 2]" 1
492 1 30 PHE H 1 30 PHE HB3 0.000 . 3.550 3.086 2.616 3.587 0.037 11 0 "[ . 1 . 2]" 1
493 1 30 PHE H 1 31 TYR H 0.000 . 2.930 2.212 2.122 2.350 . 0 0 "[ . 1 . 2]" 1
494 1 30 PHE H 1 32 HIS H 0.000 . 4.660 3.414 3.107 3.710 . 0 0 "[ . 1 . 2]" 1
495 1 30 PHE HB2 1 31 TYR H 0.000 . 4.450 3.235 2.452 3.709 . 0 0 "[ . 1 . 2]" 1
496 1 30 PHE HB3 1 31 TYR H 0.000 . 3.740 2.676 2.359 3.220 . 0 0 "[ . 1 . 2]" 1
497 1 30 PHE HB3 1 31 TYR QE 0.000 . 8.130 6.795 6.285 7.244 . 0 0 "[ . 1 . 2]" 1
498 1 30 PHE QD 1 31 TYR H 0.000 . 7.620 4.032 3.204 4.488 . 0 0 "[ . 1 . 2]" 1
499 1 30 PHE QD 1 31 TYR HA 0.000 . 7.620 4.490 2.854 5.683 . 0 0 "[ . 1 . 2]" 1
500 1 31 TYR H 1 31 TYR HB2 0.000 . 3.490 2.258 2.171 2.365 . 0 0 "[ . 1 . 2]" 1
501 1 31 TYR H 1 32 HIS H 0.000 . 2.900 2.566 2.488 2.636 . 0 0 "[ . 1 . 2]" 1
502 1 31 TYR HA 1 32 HIS H 0.000 . 3.610 3.532 3.339 3.565 . 0 0 "[ . 1 . 2]" 1
503 1 31 TYR HB2 1 32 HIS H 0.000 . 4.260 3.556 3.383 4.025 . 0 0 "[ . 1 . 2]" 1
504 1 31 TYR HB3 1 32 HIS H 0.000 . 4.330 2.657 2.339 3.543 . 0 0 "[ . 1 . 2]" 1
505 1 31 TYR QD 1 32 HIS HA 0.000 . 7.640 4.131 3.450 4.561 . 0 0 "[ . 1 . 2]" 1
506 1 31 TYR QD 1 32 HIS HB2 0.000 . 7.800 5.302 4.841 5.659 . 0 0 "[ . 1 . 2]" 1
507 1 31 TYR QD 1 32 HIS HB3 0.000 . 8.140 5.528 4.992 5.991 . 0 0 "[ . 1 . 2]" 1
508 1 31 TYR QE 1 32 HIS HE1 0.000 . 7.630 5.215 4.398 5.902 . 0 0 "[ . 1 . 2]" 1
509 1 32 HIS H 1 32 HIS HB2 0.000 . 3.670 2.522 2.453 2.698 . 0 0 "[ . 1 . 2]" 1
510 1 32 HIS H 1 32 HIS HB3 0.000 . 4.020 3.690 3.647 3.804 . 0 0 "[ . 1 . 2]" 1
511 1 32 HIS H 1 32 HIS HD2 0.000 . 4.600 2.761 2.550 3.540 . 0 0 "[ . 1 . 2]" 1
512 1 32 HIS H 1 33 LYS H 0.000 . 3.110 2.933 2.082 3.124 0.014 20 0 "[ . 1 . 2]" 1
513 1 32 HIS HA 1 32 HIS HE1 0.000 . 5.500 5.146 5.018 5.187 . 0 0 "[ . 1 . 2]" 1
514 1 32 HIS HA 1 33 LYS H 0.000 . 3.050 2.817 2.633 3.093 0.043 8 0 "[ . 1 . 2]" 1
515 1 32 HIS HB2 1 33 LYS H 0.000 . 4.760 4.196 3.882 4.360 . 0 0 "[ . 1 . 2]" 1
516 1 33 LYS H 1 33 LYS QG 0.000 . 5.040 3.863 2.592 4.442 . 0 0 "[ . 1 . 2]" 1
517 1 33 LYS H 1 34 ASN H 0.000 . 3.020 2.616 2.169 3.029 0.009 14 0 "[ . 1 . 2]" 1
518 1 33 LYS HA 1 34 ASN H 0.000 . 2.740 2.670 2.395 2.774 0.034 12 0 "[ . 1 . 2]" 1
519 1 33 LYS QB 1 34 ASN H 0.000 . 5.020 3.902 3.866 3.958 . 0 0 "[ . 1 . 2]" 1
520 1 33 LYS QG 1 34 ASN H 0.000 . 5.690 4.521 4.239 4.846 . 0 0 "[ . 1 . 2]" 1
521 1 34 ASN H 1 34 ASN HB2 0.000 . 4.200 3.238 2.463 4.023 . 0 0 "[ . 1 . 2]" 1
522 1 34 ASN H 1 34 ASN HB3 0.000 . 4.200 3.390 2.885 4.094 . 0 0 "[ . 1 . 2]" 1
523 1 34 ASN H 1 35 LYS H 0.000 . 3.170 2.577 1.992 3.173 0.003 13 0 "[ . 1 . 2]" 1
524 1 34 ASN HA 1 35 LYS H 0.000 . 3.080 2.788 2.357 2.934 . 0 0 "[ . 1 . 2]" 1
525 1 34 ASN HB2 1 35 LYS H 0.000 . 5.070 4.459 4.111 4.642 . 0 0 "[ . 1 . 2]" 1
526 1 34 ASN HB3 1 35 LYS H 0.000 . 5.070 4.323 4.085 4.656 . 0 0 "[ . 1 . 2]" 1
527 1 35 LYS HA 1 36 PRO HD2 0.000 . 3.450 2.167 1.997 2.454 . 0 0 "[ . 1 . 2]" 1
528 1 35 LYS HA 1 36 PRO QD 0.000 . 3.260 2.058 1.937 2.312 . 0 0 "[ . 1 . 2]" 1
529 1 35 LYS HA 1 36 PRO HD3 0.000 . 3.450 2.718 2.314 3.239 . 0 0 "[ . 1 . 2]" 1
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