NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
631228 |
6gv6   |
34288 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6gv6
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 476
_Distance_constraint_stats_list.Viol_count 584
_Distance_constraint_stats_list.Viol_total 916.683
_Distance_constraint_stats_list.Viol_max 0.377
_Distance_constraint_stats_list.Viol_rms 0.0248
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0048
_Distance_constraint_stats_list.Viol_average_violations_only 0.0785
_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 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LEU 3.101 0.218 7 0 "[ . 1 . 2]"
1 4 ARG 1.951 0.218 7 0 "[ . 1 . 2]"
1 5 CYS 1.684 0.144 1 0 "[ . 1 . 2]"
1 6 GLY 2.676 0.279 9 0 "[ . 1 . 2]"
1 7 CYS 1.682 0.142 5 0 "[ . 1 . 2]"
1 8 PRO 0.036 0.036 9 0 "[ . 1 . 2]"
1 9 ASP 0.244 0.103 8 0 "[ . 1 . 2]"
1 10 CYS 1.258 0.142 5 0 "[ . 1 . 2]"
1 11 HIS 1.467 0.241 15 0 "[ . 1 . 2]"
1 12 CYS 0.780 0.202 6 0 "[ . 1 . 2]"
1 13 LYS 0.556 0.115 17 0 "[ . 1 . 2]"
1 14 VAL 2.766 0.154 1 0 "[ . 1 . 2]"
1 15 ASP 1.805 0.218 2 0 "[ . 1 . 2]"
1 16 PRO 0.183 0.042 14 0 "[ . 1 . 2]"
1 17 GLU 0.503 0.115 1 0 "[ . 1 . 2]"
1 18 ARG 3.777 0.311 20 0 "[ . 1 . 2]"
1 19 VAL 3.060 0.248 4 0 "[ . 1 . 2]"
1 20 PHE 6.801 0.311 20 0 "[ . 1 . 2]"
1 21 ASN 2.293 0.155 13 0 "[ . 1 . 2]"
1 22 HIS 7.874 0.261 10 0 "[ . 1 . 2]"
1 23 ASP 0.016 0.011 4 0 "[ . 1 . 2]"
1 24 GLY 0.929 0.201 11 0 "[ . 1 . 2]"
1 25 GLU 4.055 0.279 9 0 "[ . 1 . 2]"
1 26 ALA 1.434 0.135 8 0 "[ . 1 . 2]"
1 27 TYR 3.170 0.122 19 0 "[ . 1 . 2]"
1 28 CYS 0.452 0.082 12 0 "[ . 1 . 2]"
1 29 SER 0.073 0.041 6 0 "[ . 1 . 2]"
1 30 GLN 0.259 0.113 3 0 "[ . 1 . 2]"
1 31 ALA 1.770 0.220 2 0 "[ . 1 . 2]"
1 32 CYS 3.984 0.377 6 0 "[ . 1 . 2]"
1 33 ALA 1.391 0.195 9 0 "[ . 1 . 2]"
1 34 GLU 4.038 0.377 6 0 "[ . 1 . 2]"
1 35 GLN 0.652 0.100 17 0 "[ . 1 . 2]"
1 36 HIS 2.786 0.225 13 0 "[ . 1 . 2]"
1 37 PRO 0.339 0.111 7 0 "[ . 1 . 2]"
1 38 ASN 0.979 0.224 16 0 "[ . 1 . 2]"
1 39 GLY 0.265 0.224 16 0 "[ . 1 . 2]"
1 40 GLU 1.721 0.220 2 0 "[ . 1 . 2]"
1 41 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 CYS 2.691 0.225 13 0 "[ . 1 . 2]"
1 43 PRO 0.351 0.287 8 0 "[ . 1 . 2]"
1 44 ALA 3.823 0.324 8 0 "[ . 1 . 2]"
1 45 PRO 1.678 0.324 8 0 "[ . 1 . 2]"
1 46 ASP 0.899 0.147 3 0 "[ . 1 . 2]"
1 47 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 HIS 0.665 0.217 3 0 "[ . 1 . 2]"
1 49 CYS 2.447 0.217 3 0 "[ . 1 . 2]"
1 50 GLU 0.223 0.128 4 0 "[ . 1 . 2]"
1 51 ARG 0.906 0.137 13 0 "[ . 1 . 2]"
1 52 SER 0.884 0.137 13 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 GLU HA 1 2 GLU QG 3.920 . 3.920 2.598 2.237 3.334 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLU QB 1 2 GLU QG 2.420 . 2.420 2.042 1.973 2.090 . 0 0 "[ . 1 . 2]" 1
3 1 3 LEU H 1 3 LEU HG 4.600 . 4.600 4.051 1.950 4.678 0.078 18 0 "[ . 1 . 2]" 1
4 1 3 LEU H 1 4 ARG H 5.090 . 5.090 4.476 4.339 4.601 . 0 0 "[ . 1 . 2]" 1
5 1 3 LEU HA 1 4 ARG QD 5.240 . 5.240 5.103 4.327 5.403 0.163 6 0 "[ . 1 . 2]" 1
6 1 3 LEU QB 1 4 ARG H 4.740 . 4.740 3.553 2.383 3.840 . 0 0 "[ . 1 . 2]" 1
7 1 3 LEU QB 1 14 VAL MG1 4.550 . 4.550 3.318 1.948 4.704 0.154 1 0 "[ . 1 . 2]" 1
8 1 3 LEU QB 1 14 VAL QG 3.860 . 3.860 2.870 1.941 3.980 0.120 8 0 "[ . 1 . 2]" 1
9 1 3 LEU QB 1 14 VAL MG2 4.550 . 4.550 3.580 2.574 4.510 . 0 0 "[ . 1 . 2]" 1
10 1 3 LEU QD 1 4 ARG H 4.770 . 4.770 2.339 1.733 3.352 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU QD 1 4 ARG HA 3.960 . 3.960 3.781 3.355 4.178 0.218 7 0 "[ . 1 . 2]" 1
12 1 3 LEU QD 1 4 ARG QD 5.440 . 5.440 5.075 3.904 5.614 0.174 8 0 "[ . 1 . 2]" 1
13 1 3 LEU QD 1 4 ARG QG 5.440 . 5.440 3.568 3.178 4.316 . 0 0 "[ . 1 . 2]" 1
14 1 3 LEU QD 1 14 VAL HB 4.270 . 4.270 2.830 1.757 4.285 0.015 16 0 "[ . 1 . 2]" 1
15 1 3 LEU QD 1 14 VAL QG 3.030 . 3.030 1.921 1.706 2.555 . 0 0 "[ . 1 . 2]" 1
16 1 3 LEU QD 1 16 PRO HA 4.220 . 4.220 3.525 2.232 4.237 0.017 4 0 "[ . 1 . 2]" 1
17 1 3 LEU QD 1 16 PRO QB 4.670 . 4.670 3.598 2.237 4.700 0.030 4 0 "[ . 1 . 2]" 1
18 1 3 LEU QD 1 19 VAL HB 4.610 . 4.610 3.462 2.338 4.272 . 0 0 "[ . 1 . 2]" 1
19 1 3 LEU QD 1 19 VAL MG2 3.370 . 3.370 2.525 1.946 3.044 . 0 0 "[ . 1 . 2]" 1
20 1 3 LEU QD 1 26 ALA MB 2.890 . 2.890 1.913 1.702 2.235 . 0 0 "[ . 1 . 2]" 1
21 1 3 LEU MD1 1 26 ALA MB 3.470 . 3.470 2.625 1.765 3.501 0.031 17 0 "[ . 1 . 2]" 1
22 1 3 LEU MD2 1 26 ALA MB 3.470 . 3.470 2.179 1.861 3.494 0.024 1 0 "[ . 1 . 2]" 1
23 1 3 LEU HG 1 4 ARG H 5.500 . 5.500 3.803 2.907 4.864 . 0 0 "[ . 1 . 2]" 1
24 1 3 LEU HG 1 26 ALA MB 3.920 . 3.920 3.723 2.818 4.055 0.135 8 0 "[ . 1 . 2]" 1
25 1 4 ARG H 1 4 ARG QB 3.500 . 3.500 2.869 2.505 3.063 . 0 0 "[ . 1 . 2]" 1
26 1 4 ARG H 1 4 ARG QG 3.520 . 3.520 2.008 1.816 2.505 . 0 0 "[ . 1 . 2]" 1
27 1 4 ARG QB 1 4 ARG QD 3.140 . 3.140 2.272 2.083 2.405 . 0 0 "[ . 1 . 2]" 1
28 1 4 ARG QG 1 26 ALA MB 5.470 . 5.470 4.821 3.837 5.579 0.109 15 0 "[ . 1 . 2]" 1
29 1 5 CYS H 1 5 CYS HB2 3.110 . 3.110 2.514 2.419 2.634 . 0 0 "[ . 1 . 2]" 1
30 1 5 CYS H 1 5 CYS HB3 3.110 . 3.110 2.576 2.512 2.643 . 0 0 "[ . 1 . 2]" 1
31 1 5 CYS H 1 14 VAL QG 3.800 . 3.800 3.677 3.132 3.876 0.076 10 0 "[ . 1 . 2]" 1
32 1 5 CYS HA 1 6 GLY H 2.950 . 2.950 2.287 2.228 2.404 . 0 0 "[ . 1 . 2]" 1
33 1 5 CYS HA 1 7 CYS H 4.930 . 4.930 4.027 3.905 4.147 . 0 0 "[ . 1 . 2]" 1
34 1 5 CYS HA 1 14 VAL MG1 4.510 . 4.510 4.187 3.288 4.654 0.144 1 0 "[ . 1 . 2]" 1
35 1 5 CYS HA 1 14 VAL QG 3.410 . 3.410 3.256 2.719 3.522 0.112 10 0 "[ . 1 . 2]" 1
36 1 5 CYS HA 1 14 VAL MG2 4.510 . 4.510 3.655 2.767 4.601 0.091 7 0 "[ . 1 . 2]" 1
37 1 5 CYS HA 1 26 ALA MB 5.470 . 5.470 3.892 3.453 4.283 . 0 0 "[ . 1 . 2]" 1
38 1 5 CYS HA 1 27 TYR HA 3.660 . 3.660 2.611 2.330 2.834 . 0 0 "[ . 1 . 2]" 1
39 1 5 CYS HA 1 28 CYS H 4.150 . 4.150 3.933 3.616 4.164 0.014 14 0 "[ . 1 . 2]" 1
40 1 5 CYS QB 1 7 CYS H 5.290 . 5.290 3.095 2.884 3.271 . 0 0 "[ . 1 . 2]" 1
41 1 5 CYS QB 1 14 VAL QG 3.790 . 3.790 3.108 2.397 3.636 . 0 0 "[ . 1 . 2]" 1
42 1 5 CYS QB 1 27 TYR HA 5.150 . 5.150 3.532 3.347 3.757 . 0 0 "[ . 1 . 2]" 1
43 1 5 CYS QB 1 28 CYS H 4.360 . 4.360 3.248 3.070 3.388 . 0 0 "[ . 1 . 2]" 1
44 1 6 GLY H 1 14 VAL QG 5.250 . 5.250 4.832 4.357 5.131 . 0 0 "[ . 1 . 2]" 1
45 1 6 GLY H 1 25 GLU QG 5.180 . 5.180 5.180 4.355 5.459 0.279 9 0 "[ . 1 . 2]" 1
46 1 6 GLY H 1 26 ALA HA 5.500 . 5.500 5.288 4.975 5.525 0.025 4 0 "[ . 1 . 2]" 1
47 1 6 GLY H 1 26 ALA MB 4.710 . 4.710 4.512 4.109 4.741 0.031 19 0 "[ . 1 . 2]" 1
48 1 6 GLY H 1 27 TYR HA 3.350 . 3.350 2.736 2.208 2.935 . 0 0 "[ . 1 . 2]" 1
49 1 6 GLY H 1 27 TYR QD 4.190 . 4.190 2.859 2.458 3.168 . 0 0 "[ . 1 . 2]" 1
50 1 6 GLY H 1 28 CYS H 4.770 . 4.770 4.591 4.009 4.807 0.037 7 0 "[ . 1 . 2]" 1
51 1 6 GLY QA 1 25 GLU QB 4.750 . 4.750 2.833 1.857 3.639 . 0 0 "[ . 1 . 2]" 1
52 1 6 GLY QA 1 25 GLU QG 4.140 . 4.140 3.479 2.226 4.000 . 0 0 "[ . 1 . 2]" 1
53 1 6 GLY QA 1 26 ALA H 4.770 . 4.770 4.309 3.922 4.594 . 0 0 "[ . 1 . 2]" 1
54 1 6 GLY QA 1 26 ALA MB 5.320 . 5.320 5.016 4.766 5.327 0.007 5 0 "[ . 1 . 2]" 1
55 1 6 GLY QA 1 27 TYR QD 4.300 . 4.300 3.503 3.116 3.927 . 0 0 "[ . 1 . 2]" 1
56 1 6 GLY QA 1 27 TYR QE 4.500 . 4.500 2.484 2.244 2.983 . 0 0 "[ . 1 . 2]" 1
57 1 7 CYS H 1 7 CYS HB2 3.250 . 3.250 2.097 2.066 2.144 . 0 0 "[ . 1 . 2]" 1
58 1 7 CYS H 1 7 CYS HB3 3.470 . 3.470 3.310 3.205 3.386 . 0 0 "[ . 1 . 2]" 1
59 1 7 CYS H 1 27 TYR QD 3.030 . 3.030 2.943 2.608 3.063 0.033 7 0 "[ . 1 . 2]" 1
60 1 7 CYS H 1 27 TYR QE 4.100 . 4.100 3.111 2.779 3.452 . 0 0 "[ . 1 . 2]" 1
61 1 7 CYS H 1 28 CYS H 5.500 . 5.500 5.320 4.967 5.466 . 0 0 "[ . 1 . 2]" 1
62 1 7 CYS HA 1 9 ASP H 5.210 . 5.210 4.572 4.053 4.906 . 0 0 "[ . 1 . 2]" 1
63 1 7 CYS HA 1 27 TYR QD 5.500 . 5.500 4.630 4.281 4.778 . 0 0 "[ . 1 . 2]" 1
64 1 7 CYS HA 1 27 TYR QE 3.540 . 3.540 3.510 3.122 3.646 0.106 5 0 "[ . 1 . 2]" 1
65 1 7 CYS HB2 1 10 CYS H 4.320 . 4.320 4.070 3.716 4.462 0.142 5 0 "[ . 1 . 2]" 1
66 1 7 CYS HB2 1 27 TYR QD 3.990 . 3.990 3.626 3.180 3.859 . 0 0 "[ . 1 . 2]" 1
67 1 7 CYS HB2 1 27 TYR QE 4.510 . 4.510 4.219 3.608 4.513 0.003 12 0 "[ . 1 . 2]" 1
68 1 7 CYS HB3 1 10 CYS H 4.750 . 4.750 2.902 2.254 3.748 . 0 0 "[ . 1 . 2]" 1
69 1 7 CYS HB3 1 27 TYR QD 5.500 . 5.500 5.292 4.898 5.484 . 0 0 "[ . 1 . 2]" 1
70 1 7 CYS HB3 1 27 TYR QE 5.500 . 5.500 5.418 4.902 5.594 0.094 12 0 "[ . 1 . 2]" 1
71 1 8 PRO QB 1 9 ASP H 4.100 . 4.100 2.665 2.104 3.505 . 0 0 "[ . 1 . 2]" 1
72 1 8 PRO HD2 1 49 CYS HB2 4.670 . 4.670 3.523 3.262 3.777 . 0 0 "[ . 1 . 2]" 1
73 1 8 PRO HD3 1 9 ASP H 4.980 . 4.980 4.003 3.789 4.260 . 0 0 "[ . 1 . 2]" 1
74 1 8 PRO HD3 1 49 CYS HB2 5.500 . 5.500 5.119 4.615 5.536 0.036 9 0 "[ . 1 . 2]" 1
75 1 9 ASP H 1 9 ASP QB 2.980 . 2.980 2.548 2.293 2.813 . 0 0 "[ . 1 . 2]" 1
76 1 9 ASP H 1 10 CYS H 3.410 . 3.410 2.672 2.158 3.460 0.050 2 0 "[ . 1 . 2]" 1
77 1 9 ASP H 1 10 CYS QB 5.340 . 5.340 3.755 3.365 4.070 . 0 0 "[ . 1 . 2]" 1
78 1 9 ASP H 1 49 CYS HB2 4.730 . 4.730 3.523 3.133 3.967 . 0 0 "[ . 1 . 2]" 1
79 1 9 ASP QB 1 49 CYS HA 3.920 . 3.920 2.850 1.883 4.023 0.103 8 0 "[ . 1 . 2]" 1
80 1 9 ASP HB2 1 10 CYS H 5.280 . 5.280 4.371 3.998 4.612 . 0 0 "[ . 1 . 2]" 1
81 1 9 ASP HB3 1 10 CYS H 5.280 . 5.280 4.128 3.321 4.484 . 0 0 "[ . 1 . 2]" 1
82 1 10 CYS H 1 10 CYS HB2 3.360 . 3.360 2.866 2.400 3.275 . 0 0 "[ . 1 . 2]" 1
83 1 10 CYS H 1 10 CYS QB 2.930 . 2.930 2.438 2.218 2.604 . 0 0 "[ . 1 . 2]" 1
84 1 10 CYS H 1 10 CYS HB3 3.360 . 3.360 2.667 2.457 2.852 . 0 0 "[ . 1 . 2]" 1
85 1 10 CYS H 1 49 CYS HB3 5.500 . 5.500 3.823 2.899 4.595 . 0 0 "[ . 1 . 2]" 1
86 1 10 CYS HA 1 49 CYS HB2 4.480 . 4.480 4.415 3.782 4.607 0.127 9 0 "[ . 1 . 2]" 1
87 1 10 CYS HA 1 49 CYS HB3 3.520 . 3.520 2.992 2.321 3.422 . 0 0 "[ . 1 . 2]" 1
88 1 11 HIS HA 1 11 HIS HD2 4.040 . 4.040 3.703 2.918 4.281 0.241 15 0 "[ . 1 . 2]" 1
89 1 11 HIS QB 1 11 HIS HD2 3.300 . 3.300 2.838 2.719 2.997 . 0 0 "[ . 1 . 2]" 1
90 1 12 CYS H 1 12 CYS QB 2.990 . 2.990 2.678 2.232 3.192 0.202 6 0 "[ . 1 . 2]" 1
91 1 12 CYS H 1 13 LYS H 4.660 . 4.660 4.446 4.176 4.623 . 0 0 "[ . 1 . 2]" 1
92 1 12 CYS HA 1 13 LYS H 2.790 . 2.790 2.534 2.167 2.867 0.077 18 0 "[ . 1 . 2]" 1
93 1 12 CYS QB 1 13 LYS H 3.470 . 3.470 2.150 1.610 2.683 . 0 0 "[ . 1 . 2]" 1
94 1 13 LYS H 1 13 LYS QB 3.060 . 3.060 2.404 2.103 2.774 . 0 0 "[ . 1 . 2]" 1
95 1 13 LYS H 1 13 LYS QD 5.200 . 5.200 3.660 1.719 4.635 . 0 0 "[ . 1 . 2]" 1
96 1 13 LYS H 1 13 LYS QG 3.830 . 3.830 2.794 1.682 3.945 0.115 17 0 "[ . 1 . 2]" 1
97 1 13 LYS HA 1 13 LYS HD2 5.070 . 5.070 4.281 2.389 4.912 . 0 0 "[ . 1 . 2]" 1
98 1 13 LYS HA 1 13 LYS QD 4.430 . 4.430 3.754 2.231 4.293 . 0 0 "[ . 1 . 2]" 1
99 1 13 LYS HA 1 13 LYS HD3 5.070 . 5.070 4.329 2.266 5.050 . 0 0 "[ . 1 . 2]" 1
100 1 13 LYS HA 1 14 VAL H 2.990 . 2.990 2.141 2.071 2.203 . 0 0 "[ . 1 . 2]" 1
101 1 13 LYS HA 1 14 VAL MG1 5.500 . 5.500 4.914 3.572 5.507 0.007 13 0 "[ . 1 . 2]" 1
102 1 13 LYS HA 1 14 VAL QG 4.440 . 4.440 3.551 3.321 3.706 . 0 0 "[ . 1 . 2]" 1
103 1 13 LYS HA 1 14 VAL MG2 5.500 . 5.500 4.154 3.352 5.528 0.028 10 0 "[ . 1 . 2]" 1
104 1 14 VAL H 1 14 VAL HB 2.990 . 2.990 2.724 2.450 3.086 0.096 12 0 "[ . 1 . 2]" 1
105 1 14 VAL H 1 14 VAL MG1 3.870 . 3.870 3.260 1.884 3.870 0.000 19 0 "[ . 1 . 2]" 1
106 1 14 VAL H 1 14 VAL QG 3.040 . 3.040 2.230 1.880 2.593 . 0 0 "[ . 1 . 2]" 1
107 1 14 VAL H 1 14 VAL MG2 3.870 . 3.870 2.806 2.197 3.824 . 0 0 "[ . 1 . 2]" 1
108 1 14 VAL H 1 15 ASP H 5.500 . 5.500 4.422 4.244 4.633 . 0 0 "[ . 1 . 2]" 1
109 1 14 VAL H 1 15 ASP HA 5.300 . 5.300 5.022 4.838 5.359 0.059 13 0 "[ . 1 . 2]" 1
110 1 14 VAL HA 1 14 VAL MG1 3.320 . 3.320 2.631 2.278 3.225 . 0 0 "[ . 1 . 2]" 1
111 1 14 VAL HA 1 14 VAL QG 2.860 . 2.860 2.220 2.119 2.393 . 0 0 "[ . 1 . 2]" 1
112 1 14 VAL HA 1 14 VAL MG2 3.320 . 3.320 2.460 2.392 2.539 . 0 0 "[ . 1 . 2]" 1
113 1 14 VAL HA 1 15 ASP H 2.810 . 2.810 2.196 2.119 2.378 . 0 0 "[ . 1 . 2]" 1
114 1 14 VAL HA 1 28 CYS HA 3.900 . 3.900 3.032 2.220 3.707 . 0 0 "[ . 1 . 2]" 1
115 1 14 VAL HB 1 15 ASP H 4.730 . 4.730 4.092 3.833 4.256 . 0 0 "[ . 1 . 2]" 1
116 1 14 VAL QG 1 15 ASP H 3.520 . 3.520 2.599 2.110 2.979 . 0 0 "[ . 1 . 2]" 1
117 1 14 VAL QG 1 19 VAL HB 4.490 . 4.490 2.937 2.553 3.406 . 0 0 "[ . 1 . 2]" 1
118 1 14 VAL QG 1 20 PHE H 4.470 . 4.470 3.547 2.942 4.458 . 0 0 "[ . 1 . 2]" 1
119 1 14 VAL QG 1 26 ALA MB 3.400 . 3.400 2.661 2.137 3.253 . 0 0 "[ . 1 . 2]" 1
120 1 14 VAL QG 1 27 TYR HA 4.290 . 4.290 3.518 3.148 3.992 . 0 0 "[ . 1 . 2]" 1
121 1 14 VAL QG 1 28 CYS H 4.140 . 4.140 3.350 2.853 3.969 . 0 0 "[ . 1 . 2]" 1
122 1 14 VAL QG 1 28 CYS HB2 3.950 . 3.950 3.427 2.801 4.032 0.082 12 0 "[ . 1 . 2]" 1
123 1 14 VAL QG 1 28 CYS HB3 3.780 . 3.780 2.688 2.008 3.586 . 0 0 "[ . 1 . 2]" 1
124 1 14 VAL MG1 1 15 ASP H 4.450 . 4.450 3.061 2.117 4.193 . 0 0 "[ . 1 . 2]" 1
125 1 14 VAL MG1 1 26 ALA MB 4.460 . 4.460 2.860 2.159 3.889 . 0 0 "[ . 1 . 2]" 1
126 1 14 VAL MG1 1 28 CYS H 5.450 . 5.450 4.173 3.348 4.655 . 0 0 "[ . 1 . 2]" 1
127 1 14 VAL MG1 1 28 CYS HA 3.810 . 3.810 2.758 1.810 3.851 0.041 12 0 "[ . 1 . 2]" 1
128 1 14 VAL MG1 1 28 CYS HB2 4.990 . 4.990 4.421 3.655 4.857 . 0 0 "[ . 1 . 2]" 1
129 1 14 VAL MG1 1 28 CYS HB3 4.400 . 4.400 3.905 3.112 4.481 0.081 1 0 "[ . 1 . 2]" 1
130 1 14 VAL MG2 1 15 ASP H 4.450 . 4.450 3.669 2.287 4.276 . 0 0 "[ . 1 . 2]" 1
131 1 14 VAL MG2 1 26 ALA MB 4.460 . 4.460 3.499 2.787 4.239 . 0 0 "[ . 1 . 2]" 1
132 1 14 VAL MG2 1 28 CYS H 5.450 . 5.450 3.554 3.092 4.303 . 0 0 "[ . 1 . 2]" 1
133 1 14 VAL MG2 1 28 CYS HA 3.810 . 3.810 2.408 2.027 3.123 . 0 0 "[ . 1 . 2]" 1
134 1 14 VAL MG2 1 28 CYS HB2 4.990 . 4.990 3.612 2.842 4.346 . 0 0 "[ . 1 . 2]" 1
135 1 14 VAL MG2 1 28 CYS HB3 4.400 . 4.400 2.870 2.033 4.228 . 0 0 "[ . 1 . 2]" 1
136 1 15 ASP H 1 15 ASP HB2 3.290 . 3.290 2.492 2.335 2.674 . 0 0 "[ . 1 . 2]" 1
137 1 15 ASP H 1 15 ASP HB3 3.780 . 3.780 3.521 2.673 3.706 . 0 0 "[ . 1 . 2]" 1
138 1 15 ASP H 1 16 PRO QD 5.350 . 5.350 4.177 3.689 4.398 . 0 0 "[ . 1 . 2]" 1
139 1 15 ASP HA 1 16 PRO HD2 3.050 . 3.050 2.440 1.979 2.971 . 0 0 "[ . 1 . 2]" 1
140 1 15 ASP HA 1 16 PRO HD3 3.050 . 3.050 2.121 1.830 2.558 . 0 0 "[ . 1 . 2]" 1
141 1 15 ASP HA 1 17 GLU H 4.030 . 4.030 3.778 3.470 4.145 0.115 1 0 "[ . 1 . 2]" 1
142 1 15 ASP HB2 1 16 PRO QD 5.060 . 5.060 4.102 3.808 4.452 . 0 0 "[ . 1 . 2]" 1
143 1 15 ASP HB2 1 18 ARG H 3.940 . 3.940 3.547 2.509 4.083 0.143 9 0 "[ . 1 . 2]" 1
144 1 15 ASP HB2 1 18 ARG HB2 5.500 . 5.500 5.094 4.495 5.628 0.128 20 0 "[ . 1 . 2]" 1
145 1 15 ASP HB2 1 18 ARG QB 4.650 . 4.650 4.367 3.881 4.868 0.218 2 0 "[ . 1 . 2]" 1
146 1 15 ASP HB2 1 18 ARG HB3 5.500 . 5.500 4.790 4.118 5.542 0.042 9 0 "[ . 1 . 2]" 1
147 1 15 ASP HB2 1 18 ARG QD 5.440 . 5.440 3.594 1.919 4.490 . 0 0 "[ . 1 . 2]" 1
148 1 15 ASP HB3 1 16 PRO QD 4.450 . 4.450 3.237 2.463 3.914 . 0 0 "[ . 1 . 2]" 1
149 1 15 ASP HB3 1 18 ARG H 4.590 . 4.590 3.294 2.235 3.927 . 0 0 "[ . 1 . 2]" 1
150 1 16 PRO HA 1 18 ARG H 5.500 . 5.500 3.856 3.480 4.471 . 0 0 "[ . 1 . 2]" 1
151 1 16 PRO HA 1 19 VAL HB 3.260 . 3.260 2.125 1.885 2.425 . 0 0 "[ . 1 . 2]" 1
152 1 16 PRO HA 1 19 VAL MG1 4.000 . 4.000 2.536 2.050 3.161 . 0 0 "[ . 1 . 2]" 1
153 1 16 PRO HA 1 19 VAL MG2 3.610 . 3.610 3.477 3.243 3.652 0.042 14 0 "[ . 1 . 2]" 1
154 1 16 PRO QB 1 19 VAL MG2 5.040 . 5.040 4.613 4.240 4.978 . 0 0 "[ . 1 . 2]" 1
155 1 16 PRO QD 1 17 GLU H 3.600 . 3.600 2.693 2.280 3.161 . 0 0 "[ . 1 . 2]" 1
156 1 16 PRO QG 1 17 GLU H 5.020 . 5.020 3.550 2.592 4.012 . 0 0 "[ . 1 . 2]" 1
157 1 17 GLU H 1 17 GLU HB2 3.570 . 3.570 2.433 2.169 2.752 . 0 0 "[ . 1 . 2]" 1
158 1 17 GLU H 1 17 GLU QB 2.870 . 2.870 2.313 2.148 2.472 . 0 0 "[ . 1 . 2]" 1
159 1 17 GLU H 1 17 GLU HB3 3.570 . 3.570 3.222 2.352 3.619 0.049 20 0 "[ . 1 . 2]" 1
160 1 17 GLU H 1 17 GLU HG2 4.550 . 4.550 3.862 2.496 4.551 0.001 17 0 "[ . 1 . 2]" 1
161 1 17 GLU H 1 17 GLU HG3 4.550 . 4.550 3.480 2.115 4.590 0.040 9 0 "[ . 1 . 2]" 1
162 1 17 GLU H 1 18 ARG H 3.040 . 3.040 2.545 2.284 2.746 . 0 0 "[ . 1 . 2]" 1
163 1 17 GLU H 1 18 ARG HA 5.500 . 5.500 5.207 5.001 5.378 . 0 0 "[ . 1 . 2]" 1
164 1 17 GLU H 1 18 ARG QG 5.090 . 5.090 3.918 3.287 4.195 . 0 0 "[ . 1 . 2]" 1
165 1 17 GLU H 1 19 VAL MG1 5.230 . 5.230 4.614 4.234 5.184 . 0 0 "[ . 1 . 2]" 1
166 1 17 GLU HA 1 17 GLU HG2 4.060 . 4.060 2.832 2.356 3.662 . 0 0 "[ . 1 . 2]" 1
167 1 17 GLU HA 1 17 GLU QG 3.500 . 3.500 2.445 2.278 2.828 . 0 0 "[ . 1 . 2]" 1
168 1 17 GLU HA 1 17 GLU HG3 4.060 . 4.060 2.904 2.439 3.738 . 0 0 "[ . 1 . 2]" 1
169 1 18 ARG H 1 18 ARG QG 3.450 . 3.450 2.371 1.921 2.625 . 0 0 "[ . 1 . 2]" 1
170 1 18 ARG H 1 19 VAL H 3.220 . 3.220 2.259 1.869 2.600 . 0 0 "[ . 1 . 2]" 1
171 1 18 ARG H 1 19 VAL MG1 4.380 . 4.380 3.784 3.312 4.179 . 0 0 "[ . 1 . 2]" 1
172 1 18 ARG H 1 19 VAL MG2 5.450 . 5.450 5.143 4.951 5.367 . 0 0 "[ . 1 . 2]" 1
173 1 18 ARG HA 1 18 ARG QD 4.370 . 4.370 4.298 4.116 4.451 0.081 12 0 "[ . 1 . 2]" 1
174 1 18 ARG HA 1 18 ARG QG 3.500 . 3.500 3.333 3.290 3.367 . 0 0 "[ . 1 . 2]" 1
175 1 18 ARG HA 1 19 VAL H 3.460 . 3.460 2.886 2.719 3.016 . 0 0 "[ . 1 . 2]" 1
176 1 18 ARG HA 1 19 VAL MG1 5.280 . 5.280 4.275 4.052 4.433 . 0 0 "[ . 1 . 2]" 1
177 1 18 ARG HA 1 20 PHE QE 4.800 . 4.800 4.822 4.327 5.111 0.311 20 0 "[ . 1 . 2]" 1
178 1 18 ARG QB 1 20 PHE QE 4.980 . 4.980 3.221 2.910 3.594 . 0 0 "[ . 1 . 2]" 1
179 1 18 ARG QG 1 19 VAL H 5.080 . 5.080 3.685 3.482 3.926 . 0 0 "[ . 1 . 2]" 1
180 1 18 ARG QG 1 19 VAL MG2 5.420 . 5.420 5.205 5.007 5.473 0.053 18 0 "[ . 1 . 2]" 1
181 1 18 ARG QG 1 20 PHE HD1 5.040 . 5.040 4.222 3.273 5.038 . 0 0 "[ . 1 . 2]" 1
182 1 19 VAL H 1 19 VAL HB 3.140 . 3.140 2.625 2.485 2.784 . 0 0 "[ . 1 . 2]" 1
183 1 19 VAL H 1 19 VAL MG1 3.160 . 3.160 2.020 1.903 2.188 . 0 0 "[ . 1 . 2]" 1
184 1 19 VAL H 1 19 VAL MG2 3.980 . 3.980 3.773 3.746 3.797 . 0 0 "[ . 1 . 2]" 1
185 1 19 VAL H 1 20 PHE HD1 4.910 . 4.910 5.038 4.955 5.158 0.248 4 0 "[ . 1 . 2]" 1
186 1 19 VAL HA 1 19 VAL MG1 3.610 . 3.610 3.222 3.217 3.227 . 0 0 "[ . 1 . 2]" 1
187 1 19 VAL HA 1 19 VAL MG2 3.380 . 3.380 2.378 2.333 2.418 . 0 0 "[ . 1 . 2]" 1
188 1 19 VAL HA 1 20 PHE H 2.880 . 2.880 2.142 2.083 2.214 . 0 0 "[ . 1 . 2]" 1
189 1 19 VAL HA 1 20 PHE HB2 5.500 . 5.500 4.448 4.365 4.530 . 0 0 "[ . 1 . 2]" 1
190 1 19 VAL HA 1 27 TYR H 5.500 . 5.500 4.663 4.339 5.188 . 0 0 "[ . 1 . 2]" 1
191 1 19 VAL HB 1 20 PHE H 4.330 . 4.330 4.139 4.031 4.278 . 0 0 "[ . 1 . 2]" 1
192 1 19 VAL MG1 1 20 PHE H 4.370 . 4.370 3.944 3.724 4.144 . 0 0 "[ . 1 . 2]" 1
193 1 19 VAL MG1 1 20 PHE HA 4.710 . 4.710 4.140 3.883 4.377 . 0 0 "[ . 1 . 2]" 1
194 1 19 VAL MG1 1 21 ASN H 5.500 . 5.500 3.969 3.661 4.250 . 0 0 "[ . 1 . 2]" 1
195 1 19 VAL MG1 1 21 ASN QB 5.270 . 5.270 3.446 2.970 3.963 . 0 0 "[ . 1 . 2]" 1
196 1 19 VAL MG1 1 26 ALA HA 5.130 . 5.130 4.804 4.257 5.172 0.042 19 0 "[ . 1 . 2]" 1
197 1 19 VAL MG1 1 27 TYR H 5.500 . 5.500 5.218 4.781 5.571 0.071 19 0 "[ . 1 . 2]" 1
198 1 19 VAL MG2 1 20 PHE H 3.510 . 3.510 2.570 2.329 2.912 . 0 0 "[ . 1 . 2]" 1
199 1 19 VAL MG2 1 21 ASN H 5.500 . 5.500 3.871 3.653 4.089 . 0 0 "[ . 1 . 2]" 1
200 1 19 VAL MG2 1 26 ALA HA 4.350 . 4.350 2.863 2.454 3.134 . 0 0 "[ . 1 . 2]" 1
201 1 19 VAL MG2 1 26 ALA MB 3.160 . 3.160 2.022 1.867 2.259 . 0 0 "[ . 1 . 2]" 1
202 1 19 VAL MG2 1 27 TYR H 3.980 . 3.980 2.938 2.395 3.414 . 0 0 "[ . 1 . 2]" 1
203 1 20 PHE H 1 20 PHE HB2 3.840 . 3.840 2.393 2.336 2.501 . 0 0 "[ . 1 . 2]" 1
204 1 20 PHE H 1 20 PHE HB3 3.870 . 3.870 3.613 3.580 3.685 . 0 0 "[ . 1 . 2]" 1
205 1 20 PHE H 1 20 PHE HD1 4.170 . 4.170 2.235 1.953 2.584 . 0 0 "[ . 1 . 2]" 1
206 1 20 PHE H 1 20 PHE QE 5.080 . 5.080 4.527 4.264 4.858 . 0 0 "[ . 1 . 2]" 1
207 1 20 PHE H 1 21 ASN H 5.500 . 5.500 4.231 4.142 4.300 . 0 0 "[ . 1 . 2]" 1
208 1 20 PHE H 1 27 TYR HB2 5.500 . 5.500 4.289 3.735 4.842 . 0 0 "[ . 1 . 2]" 1
209 1 20 PHE HA 1 20 PHE HD1 4.160 . 4.160 3.503 3.247 3.701 . 0 0 "[ . 1 . 2]" 1
210 1 20 PHE HA 1 21 ASN H 3.350 . 3.350 2.093 2.048 2.132 . 0 0 "[ . 1 . 2]" 1
211 1 20 PHE HA 1 21 ASN QB 5.090 . 5.090 4.093 4.011 4.148 . 0 0 "[ . 1 . 2]" 1
212 1 20 PHE HA 1 22 HIS H 5.470 . 5.470 5.527 5.309 5.644 0.174 6 0 "[ . 1 . 2]" 1
213 1 20 PHE HB2 1 20 PHE HD1 3.490 . 3.490 2.643 2.585 2.763 . 0 0 "[ . 1 . 2]" 1
214 1 20 PHE HB2 1 21 ASN H 5.500 . 5.500 4.424 4.383 4.448 . 0 0 "[ . 1 . 2]" 1
215 1 20 PHE HB2 1 27 TYR HB2 3.580 . 3.580 2.791 2.458 3.231 . 0 0 "[ . 1 . 2]" 1
216 1 20 PHE HB2 1 33 ALA MB 4.110 . 4.110 3.046 2.731 3.369 . 0 0 "[ . 1 . 2]" 1
217 1 20 PHE HB3 1 22 HIS HB2 3.970 . 3.970 3.965 3.717 4.182 0.212 10 0 "[ . 1 . 2]" 1
218 1 20 PHE HB3 1 33 ALA MB 4.190 . 4.190 2.673 2.502 2.892 . 0 0 "[ . 1 . 2]" 1
219 1 20 PHE HD1 1 27 TYR HB2 5.410 . 5.410 5.049 4.682 5.436 0.026 3 0 "[ . 1 . 2]" 1
220 1 20 PHE HD2 1 21 ASN H 5.380 . 5.380 4.969 4.592 5.222 . 0 0 "[ . 1 . 2]" 1
221 1 20 PHE HD2 1 30 GLN HA 4.610 . 4.610 3.067 2.584 3.734 . 0 0 "[ . 1 . 2]" 1
222 1 20 PHE HD2 1 30 GLN QB 3.940 . 3.940 3.084 2.329 4.053 0.113 3 0 "[ . 1 . 2]" 1
223 1 20 PHE HD2 1 33 ALA MB 4.430 . 4.430 3.626 3.271 3.898 . 0 0 "[ . 1 . 2]" 1
224 1 20 PHE QE 1 30 GLN HA 4.480 . 4.480 4.035 3.485 4.572 0.092 3 0 "[ . 1 . 2]" 1
225 1 21 ASN H 1 21 ASN QB 3.770 . 3.770 2.337 2.288 2.377 . 0 0 "[ . 1 . 2]" 1
226 1 21 ASN HA 1 25 GLU H 4.890 . 4.890 4.132 3.532 4.535 . 0 0 "[ . 1 . 2]" 1
227 1 21 ASN HA 1 26 ALA HA 3.550 . 3.550 2.644 2.154 3.212 . 0 0 "[ . 1 . 2]" 1
228 1 21 ASN HA 1 26 ALA MB 5.040 . 5.040 3.941 3.570 4.373 . 0 0 "[ . 1 . 2]" 1
229 1 21 ASN HA 1 27 TYR H 4.920 . 4.920 3.894 3.444 4.536 . 0 0 "[ . 1 . 2]" 1
230 1 21 ASN HA 1 27 TYR QD 4.760 . 4.760 3.714 3.182 4.427 . 0 0 "[ . 1 . 2]" 1
231 1 21 ASN QB 1 22 HIS HA 4.860 . 4.860 4.484 4.423 4.515 . 0 0 "[ . 1 . 2]" 1
232 1 21 ASN HD21 1 22 HIS HA 3.420 . 3.420 3.535 3.501 3.575 0.155 13 0 "[ . 1 . 2]" 1
233 1 21 ASN HD21 1 25 GLU H 5.360 . 5.360 4.784 4.368 5.358 . 0 0 "[ . 1 . 2]" 1
234 1 22 HIS HA 1 22 HIS HD2 4.530 . 4.530 4.304 4.044 4.617 0.087 14 0 "[ . 1 . 2]" 1
235 1 22 HIS HA 1 23 ASP HA 4.390 . 4.390 4.359 4.258 4.401 0.011 4 0 "[ . 1 . 2]" 1
236 1 22 HIS HA 1 24 GLY H 3.670 . 3.670 3.391 3.270 3.479 . 0 0 "[ . 1 . 2]" 1
237 1 22 HIS HA 1 24 GLY HA2 5.500 . 5.500 5.421 5.164 5.630 0.130 11 0 "[ . 1 . 2]" 1
238 1 22 HIS HA 1 25 GLU H 4.420 . 4.420 4.302 4.109 4.541 0.121 11 0 "[ . 1 . 2]" 1
239 1 22 HIS HB2 1 27 TYR QD 3.500 . 3.500 3.516 3.069 3.622 0.122 19 0 "[ . 1 . 2]" 1
240 1 22 HIS HB2 1 27 TYR QE 4.400 . 4.400 3.718 3.136 4.167 . 0 0 "[ . 1 . 2]" 1
241 1 22 HIS HB2 1 33 ALA HA 4.830 . 4.830 3.856 3.378 4.201 . 0 0 "[ . 1 . 2]" 1
242 1 22 HIS HB2 1 33 ALA MB 3.220 . 3.220 2.051 1.846 2.508 . 0 0 "[ . 1 . 2]" 1
243 1 22 HIS HB3 1 22 HIS HD2 3.120 . 3.120 2.775 2.667 3.381 0.261 10 0 "[ . 1 . 2]" 1
244 1 22 HIS HB3 1 27 TYR QD 4.270 . 4.270 3.073 2.770 3.470 . 0 0 "[ . 1 . 2]" 1
245 1 22 HIS HB3 1 27 TYR QE 3.290 . 3.290 2.277 1.887 2.861 . 0 0 "[ . 1 . 2]" 1
246 1 22 HIS HB3 1 33 ALA MB 4.000 . 4.000 2.466 2.176 2.909 . 0 0 "[ . 1 . 2]" 1
247 1 22 HIS HD2 1 33 ALA MB 3.880 . 3.880 3.889 2.820 4.075 0.195 9 0 "[ . 1 . 2]" 1
248 1 22 HIS HD2 1 35 GLN H 5.460 . 5.460 5.322 4.942 5.509 0.049 17 0 "[ . 1 . 2]" 1
249 1 24 GLY H 1 25 GLU H 4.250 . 4.250 2.483 2.418 2.553 . 0 0 "[ . 1 . 2]" 1
250 1 24 GLY HA2 1 25 GLU QG 5.500 . 5.500 5.061 4.611 5.701 0.201 11 0 "[ . 1 . 2]" 1
251 1 25 GLU H 1 25 GLU HB2 4.200 . 4.200 2.487 2.283 2.719 . 0 0 "[ . 1 . 2]" 1
252 1 25 GLU H 1 25 GLU QB 3.660 . 3.660 2.438 2.248 2.560 . 0 0 "[ . 1 . 2]" 1
253 1 25 GLU H 1 25 GLU HB3 4.200 . 4.200 3.573 3.112 3.740 . 0 0 "[ . 1 . 2]" 1
254 1 25 GLU H 1 25 GLU QG 4.090 . 4.090 3.353 2.799 4.066 . 0 0 "[ . 1 . 2]" 1
255 1 25 GLU H 1 26 ALA H 4.670 . 4.670 4.457 4.410 4.499 . 0 0 "[ . 1 . 2]" 1
256 1 25 GLU H 1 27 TYR QE 4.530 . 4.530 3.563 3.283 4.081 . 0 0 "[ . 1 . 2]" 1
257 1 25 GLU HA 1 25 GLU QG 3.790 . 3.790 2.337 2.164 2.602 . 0 0 "[ . 1 . 2]" 1
258 1 25 GLU HA 1 26 ALA H 2.940 . 2.940 2.294 2.190 2.401 . 0 0 "[ . 1 . 2]" 1
259 1 25 GLU HA 1 26 ALA MB 4.530 . 4.530 3.905 3.841 3.976 . 0 0 "[ . 1 . 2]" 1
260 1 25 GLU QB 1 26 ALA H 3.940 . 3.940 2.623 2.184 3.269 . 0 0 "[ . 1 . 2]" 1
261 1 25 GLU QB 1 27 TYR QE 3.040 . 3.040 2.578 2.342 2.909 . 0 0 "[ . 1 . 2]" 1
262 1 25 GLU HB2 1 27 TYR QE 3.530 . 3.530 2.787 2.374 3.537 0.007 20 0 "[ . 1 . 2]" 1
263 1 25 GLU HB3 1 27 TYR QE 3.530 . 3.530 3.302 2.407 3.629 0.099 17 0 "[ . 1 . 2]" 1
264 1 25 GLU QG 1 26 ALA H 3.620 . 3.620 3.491 2.483 3.752 0.132 8 0 "[ . 1 . 2]" 1
265 1 25 GLU QG 1 27 TYR QE 4.830 . 4.830 4.387 3.909 4.830 0.000 6 0 "[ . 1 . 2]" 1
266 1 26 ALA H 1 26 ALA MB 2.990 . 2.990 2.320 2.279 2.395 . 0 0 "[ . 1 . 2]" 1
267 1 26 ALA H 1 27 TYR HA 5.500 . 5.500 5.111 4.875 5.343 . 0 0 "[ . 1 . 2]" 1
268 1 26 ALA H 1 27 TYR QD 5.180 . 5.180 4.813 4.618 5.101 . 0 0 "[ . 1 . 2]" 1
269 1 26 ALA H 1 27 TYR QE 5.360 . 5.360 4.890 4.667 5.202 . 0 0 "[ . 1 . 2]" 1
270 1 26 ALA HA 1 27 TYR H 3.050 . 3.050 2.189 2.137 2.279 . 0 0 "[ . 1 . 2]" 1
271 1 26 ALA HA 1 27 TYR QD 4.560 . 4.560 3.505 3.169 3.703 . 0 0 "[ . 1 . 2]" 1
272 1 26 ALA MB 1 27 TYR H 3.660 . 3.660 2.894 2.674 3.211 . 0 0 "[ . 1 . 2]" 1
273 1 26 ALA MB 1 27 TYR HA 5.500 . 5.500 4.024 3.954 4.120 . 0 0 "[ . 1 . 2]" 1
274 1 27 TYR H 1 27 TYR HB2 3.450 . 3.450 2.695 2.613 2.777 . 0 0 "[ . 1 . 2]" 1
275 1 27 TYR H 1 27 TYR HB3 4.010 . 4.010 3.806 3.752 3.855 . 0 0 "[ . 1 . 2]" 1
276 1 27 TYR H 1 27 TYR QD 3.560 . 3.560 2.982 2.764 3.178 . 0 0 "[ . 1 . 2]" 1
277 1 27 TYR H 1 28 CYS H 5.200 . 5.200 4.449 4.391 4.499 . 0 0 "[ . 1 . 2]" 1
278 1 27 TYR H 1 28 CYS HA 5.140 . 5.140 4.935 4.801 5.077 . 0 0 "[ . 1 . 2]" 1
279 1 27 TYR HA 1 27 TYR QD 3.410 . 3.410 2.932 2.817 3.031 . 0 0 "[ . 1 . 2]" 1
280 1 27 TYR HA 1 28 CYS H 2.860 . 2.860 2.360 2.270 2.487 . 0 0 "[ . 1 . 2]" 1
281 1 27 TYR HA 1 28 CYS HA 5.290 . 5.290 4.305 4.267 4.337 . 0 0 "[ . 1 . 2]" 1
282 1 27 TYR HA 1 29 SER H 4.460 . 4.460 4.152 3.974 4.350 . 0 0 "[ . 1 . 2]" 1
283 1 27 TYR HB2 1 28 CYS H 4.080 . 4.080 3.766 3.605 3.902 . 0 0 "[ . 1 . 2]" 1
284 1 27 TYR HB2 1 32 CYS QB 3.900 . 3.900 3.489 3.283 3.688 . 0 0 "[ . 1 . 2]" 1
285 1 27 TYR HB2 1 33 ALA MB 4.000 . 4.000 2.344 2.159 2.565 . 0 0 "[ . 1 . 2]" 1
286 1 27 TYR HB3 1 28 CYS H 4.370 . 4.370 2.633 2.445 2.824 . 0 0 "[ . 1 . 2]" 1
287 1 27 TYR HB3 1 29 SER H 3.850 . 3.850 2.750 2.545 2.903 . 0 0 "[ . 1 . 2]" 1
288 1 27 TYR HB3 1 32 CYS QB 4.540 . 4.540 2.087 1.964 2.212 . 0 0 "[ . 1 . 2]" 1
289 1 27 TYR HB3 1 33 ALA MB 3.910 . 3.910 3.370 3.101 3.714 . 0 0 "[ . 1 . 2]" 1
290 1 27 TYR QD 1 28 CYS H 4.050 . 4.050 3.844 3.712 3.970 . 0 0 "[ . 1 . 2]" 1
291 1 27 TYR QD 1 32 CYS QB 3.380 . 3.380 2.012 1.843 2.205 . 0 0 "[ . 1 . 2]" 1
292 1 27 TYR QD 1 33 ALA HA 3.510 . 3.510 2.806 2.476 3.226 . 0 0 "[ . 1 . 2]" 1
293 1 27 TYR QD 1 33 ALA MB 3.120 . 3.120 2.612 2.477 2.774 . 0 0 "[ . 1 . 2]" 1
294 1 27 TYR QD 1 35 GLN QE 5.270 . 5.270 4.660 4.079 5.150 . 0 0 "[ . 1 . 2]" 1
295 1 27 TYR QE 1 33 ALA HA 3.780 . 3.780 3.085 2.868 3.296 . 0 0 "[ . 1 . 2]" 1
296 1 27 TYR QE 1 35 GLN QE 3.570 . 3.570 3.266 2.779 3.670 0.100 17 0 "[ . 1 . 2]" 1
297 1 28 CYS H 1 28 CYS HB3 3.080 . 3.080 2.614 2.512 2.750 . 0 0 "[ . 1 . 2]" 1
298 1 28 CYS H 1 29 SER H 3.370 . 3.370 2.484 2.384 2.635 . 0 0 "[ . 1 . 2]" 1
299 1 28 CYS H 1 32 CYS QB 4.570 . 4.570 3.307 2.984 3.642 . 0 0 "[ . 1 . 2]" 1
300 1 29 SER H 1 32 CYS QB 3.740 . 3.740 2.847 2.477 3.437 . 0 0 "[ . 1 . 2]" 1
301 1 29 SER H 1 33 ALA MB 4.830 . 4.830 4.565 4.157 4.871 0.041 6 0 "[ . 1 . 2]" 1
302 1 29 SER QB 1 31 ALA H 4.410 . 4.410 2.766 2.353 3.145 . 0 0 "[ . 1 . 2]" 1
303 1 29 SER QB 1 31 ALA MB 4.800 . 4.800 2.947 2.604 3.435 . 0 0 "[ . 1 . 2]" 1
304 1 29 SER QB 1 42 CYS HA 5.340 . 5.340 3.269 2.933 3.838 . 0 0 "[ . 1 . 2]" 1
305 1 30 GLN HA 1 30 GLN QG 3.490 . 3.490 3.004 2.371 3.448 . 0 0 "[ . 1 . 2]" 1
306 1 30 GLN HA 1 33 ALA H 4.990 . 4.990 3.422 3.076 3.652 . 0 0 "[ . 1 . 2]" 1
307 1 30 GLN HA 1 33 ALA MB 3.210 . 3.210 2.417 2.008 2.753 . 0 0 "[ . 1 . 2]" 1
308 1 30 GLN HA 1 34 GLU H 4.750 . 4.750 4.183 3.801 4.630 . 0 0 "[ . 1 . 2]" 1
309 1 31 ALA H 1 31 ALA MB 3.000 . 3.000 2.233 2.208 2.271 . 0 0 "[ . 1 . 2]" 1
310 1 31 ALA H 1 32 CYS H 3.820 . 3.820 2.816 2.616 3.021 . 0 0 "[ . 1 . 2]" 1
311 1 31 ALA HA 1 34 GLU H 5.300 . 5.300 3.782 3.543 3.953 . 0 0 "[ . 1 . 2]" 1
312 1 31 ALA HA 1 34 GLU HB2 4.410 . 4.410 3.535 3.160 3.905 . 0 0 "[ . 1 . 2]" 1
313 1 31 ALA HA 1 40 GLU QG 5.190 . 5.190 3.578 3.116 5.022 . 0 0 "[ . 1 . 2]" 1
314 1 31 ALA MB 1 32 CYS H 3.220 . 3.220 2.344 2.139 2.811 . 0 0 "[ . 1 . 2]" 1
315 1 31 ALA MB 1 32 CYS HA 4.830 . 4.830 3.816 3.705 3.980 . 0 0 "[ . 1 . 2]" 1
316 1 31 ALA MB 1 34 GLU H 4.890 . 4.890 4.764 4.592 4.922 0.032 9 0 "[ . 1 . 2]" 1
317 1 31 ALA MB 1 36 HIS H 4.790 . 4.790 3.923 3.596 4.231 . 0 0 "[ . 1 . 2]" 1
318 1 31 ALA MB 1 37 PRO QD 5.500 . 5.500 3.726 3.256 4.041 . 0 0 "[ . 1 . 2]" 1
319 1 31 ALA MB 1 40 GLU HB2 4.700 . 4.700 3.810 2.282 4.123 . 0 0 "[ . 1 . 2]" 1
320 1 31 ALA MB 1 40 GLU QB 3.840 . 3.840 3.647 2.237 3.897 0.057 18 0 "[ . 1 . 2]" 1
321 1 31 ALA MB 1 40 GLU HB3 4.700 . 4.700 4.679 3.216 4.920 0.220 2 0 "[ . 1 . 2]" 1
322 1 31 ALA MB 1 40 GLU HG2 4.090 . 4.090 3.649 3.286 4.154 0.064 7 0 "[ . 1 . 2]" 1
323 1 31 ALA MB 1 40 GLU QG 3.420 . 3.420 2.384 2.047 3.621 0.201 7 0 "[ . 1 . 2]" 1
324 1 31 ALA MB 1 40 GLU HG3 4.090 . 4.090 2.429 2.068 3.987 . 0 0 "[ . 1 . 2]" 1
325 1 31 ALA MB 1 42 CYS H 5.100 . 5.100 4.058 3.692 4.431 . 0 0 "[ . 1 . 2]" 1
326 1 31 ALA MB 1 42 CYS HA 4.370 . 4.370 2.898 2.598 3.406 . 0 0 "[ . 1 . 2]" 1
327 1 32 CYS H 1 32 CYS QB 3.070 . 3.070 2.375 2.095 2.513 . 0 0 "[ . 1 . 2]" 1
328 1 32 CYS H 1 33 ALA H 3.330 . 3.330 2.607 2.389 2.769 . 0 0 "[ . 1 . 2]" 1
329 1 32 CYS H 1 33 ALA HA 5.360 . 5.360 5.213 5.019 5.359 . 0 0 "[ . 1 . 2]" 1
330 1 32 CYS H 1 34 GLU HB2 5.500 . 5.500 5.699 5.532 5.877 0.377 6 0 "[ . 1 . 2]" 1
331 1 32 CYS H 1 42 CYS HA 5.500 . 5.500 4.622 4.444 4.990 . 0 0 "[ . 1 . 2]" 1
332 1 32 CYS HA 1 34 GLU H 5.360 . 5.360 4.328 4.038 4.613 . 0 0 "[ . 1 . 2]" 1
333 1 32 CYS HA 1 36 HIS H 4.610 . 4.610 3.430 3.292 3.706 . 0 0 "[ . 1 . 2]" 1
334 1 32 CYS HA 1 36 HIS HD2 5.290 . 5.290 3.602 3.112 3.994 . 0 0 "[ . 1 . 2]" 1
335 1 32 CYS QB 1 33 ALA H 3.850 . 3.850 2.664 2.557 2.812 . 0 0 "[ . 1 . 2]" 1
336 1 33 ALA H 1 33 ALA MB 2.900 . 2.900 2.225 2.209 2.245 . 0 0 "[ . 1 . 2]" 1
337 1 33 ALA HA 1 34 GLU QG 5.340 . 5.340 4.955 4.583 5.323 . 0 0 "[ . 1 . 2]" 1
338 1 33 ALA HA 1 35 GLN H 4.420 . 4.420 3.833 3.641 3.968 . 0 0 "[ . 1 . 2]" 1
339 1 33 ALA MB 1 34 GLU H 3.320 . 3.320 2.497 2.345 2.706 . 0 0 "[ . 1 . 2]" 1
340 1 33 ALA MB 1 34 GLU HA 5.110 . 5.110 3.861 3.792 3.929 . 0 0 "[ . 1 . 2]" 1
341 1 33 ALA MB 1 34 GLU QG 4.240 . 4.240 2.962 2.517 3.362 . 0 0 "[ . 1 . 2]" 1
342 1 33 ALA MB 1 35 GLN H 5.030 . 5.030 4.222 4.086 4.332 . 0 0 "[ . 1 . 2]" 1
343 1 34 GLU H 1 34 GLU HB2 3.090 . 3.090 2.260 2.103 2.443 . 0 0 "[ . 1 . 2]" 1
344 1 34 GLU H 1 34 GLU HB3 3.630 . 3.630 3.528 3.393 3.625 . 0 0 "[ . 1 . 2]" 1
345 1 34 GLU H 1 34 GLU QG 3.260 . 3.260 2.832 2.201 3.249 . 0 0 "[ . 1 . 2]" 1
346 1 34 GLU H 1 35 GLN H 3.210 . 3.210 2.618 2.432 2.729 . 0 0 "[ . 1 . 2]" 1
347 1 34 GLU H 1 36 HIS H 4.600 . 4.600 3.457 3.251 3.694 . 0 0 "[ . 1 . 2]" 1
348 1 34 GLU H 1 37 PRO QD 5.200 . 5.200 3.588 3.405 3.802 . 0 0 "[ . 1 . 2]" 1
349 1 34 GLU HA 1 34 GLU QG 3.290 . 3.290 2.430 2.231 2.656 . 0 0 "[ . 1 . 2]" 1
350 1 34 GLU HA 1 35 GLN QB 5.340 . 5.340 4.172 3.995 4.307 . 0 0 "[ . 1 . 2]" 1
351 1 34 GLU HA 1 35 GLN QE 5.340 . 5.340 4.198 3.001 5.174 . 0 0 "[ . 1 . 2]" 1
352 1 34 GLU HA 1 35 GLN QG 5.340 . 5.340 3.939 3.123 5.103 . 0 0 "[ . 1 . 2]" 1
353 1 34 GLU HB2 1 35 GLN H 4.430 . 4.430 3.841 3.694 3.979 . 0 0 "[ . 1 . 2]" 1
354 1 34 GLU HB2 1 36 HIS H 4.970 . 4.970 3.611 3.317 3.842 . 0 0 "[ . 1 . 2]" 1
355 1 34 GLU HB2 1 37 PRO QD 3.630 . 3.630 2.242 2.036 2.632 . 0 0 "[ . 1 . 2]" 1
356 1 34 GLU HB3 1 36 HIS HA 5.500 . 5.500 5.086 4.742 5.505 0.005 7 0 "[ . 1 . 2]" 1
357 1 34 GLU HB3 1 37 PRO QD 3.290 . 3.290 2.200 1.862 2.660 . 0 0 "[ . 1 . 2]" 1
358 1 35 GLN H 1 35 GLN HA 2.720 . 2.720 2.273 2.257 2.287 . 0 0 "[ . 1 . 2]" 1
359 1 35 GLN H 1 35 GLN QB 3.640 . 3.640 3.354 3.254 3.440 . 0 0 "[ . 1 . 2]" 1
360 1 35 GLN H 1 35 GLN HG2 4.640 . 4.640 3.436 2.890 4.589 . 0 0 "[ . 1 . 2]" 1
361 1 35 GLN H 1 35 GLN QG 3.940 . 3.940 3.131 2.855 3.698 . 0 0 "[ . 1 . 2]" 1
362 1 35 GLN H 1 35 GLN HG3 4.640 . 4.640 4.259 3.331 4.543 . 0 0 "[ . 1 . 2]" 1
363 1 35 GLN H 1 36 HIS H 3.330 . 3.330 2.611 2.556 2.734 . 0 0 "[ . 1 . 2]" 1
364 1 35 GLN H 1 37 PRO QD 5.280 . 5.280 3.801 3.621 4.053 . 0 0 "[ . 1 . 2]" 1
365 1 35 GLN HA 1 35 GLN HG2 3.940 . 3.940 3.302 2.904 3.695 . 0 0 "[ . 1 . 2]" 1
366 1 35 GLN HA 1 35 GLN HG3 3.940 . 3.940 3.401 2.371 3.790 . 0 0 "[ . 1 . 2]" 1
367 1 35 GLN HA 1 36 HIS HD2 3.240 . 3.240 3.066 2.693 3.322 0.082 19 0 "[ . 1 . 2]" 1
368 1 36 HIS H 1 36 HIS HA 2.740 . 2.740 2.265 2.250 2.278 . 0 0 "[ . 1 . 2]" 1
369 1 36 HIS H 1 36 HIS HD2 5.230 . 5.230 3.640 3.206 3.832 . 0 0 "[ . 1 . 2]" 1
370 1 36 HIS H 1 37 PRO QD 3.100 . 3.100 2.463 2.319 2.608 . 0 0 "[ . 1 . 2]" 1
371 1 36 HIS HA 1 37 PRO QD 3.060 . 3.060 2.121 2.029 2.229 . 0 0 "[ . 1 . 2]" 1
372 1 36 HIS QB 1 36 HIS HD2 3.330 . 3.330 2.736 2.683 2.827 . 0 0 "[ . 1 . 2]" 1
373 1 36 HIS QB 1 39 GLY H 4.140 . 4.140 3.261 2.880 3.467 . 0 0 "[ . 1 . 2]" 1
374 1 36 HIS QB 1 39 GLY QA 4.250 . 4.250 2.990 2.617 3.406 . 0 0 "[ . 1 . 2]" 1
375 1 36 HIS HE1 1 41 PRO HA 4.260 . 4.260 2.448 2.173 2.838 . 0 0 "[ . 1 . 2]" 1
376 1 36 HIS HE1 1 42 CYS H 3.180 . 3.180 2.489 2.241 3.120 . 0 0 "[ . 1 . 2]" 1
377 1 36 HIS HE1 1 42 CYS HA 3.870 . 3.870 3.866 3.782 3.983 0.113 13 0 "[ . 1 . 2]" 1
378 1 36 HIS HE1 1 42 CYS QB 2.740 . 2.740 2.852 2.762 2.965 0.225 13 0 "[ . 1 . 2]" 1
379 1 37 PRO QB 1 38 ASN HD22 4.710 . 4.710 3.665 3.227 4.747 0.037 1 0 "[ . 1 . 2]" 1
380 1 37 PRO QD 1 38 ASN HD21 5.290 . 5.290 4.864 3.948 5.401 0.111 7 0 "[ . 1 . 2]" 1
381 1 37 PRO QG 1 38 ASN HD22 5.500 . 5.500 3.598 3.049 4.416 . 0 0 "[ . 1 . 2]" 1
382 1 38 ASN HA 1 38 ASN HD21 3.780 . 3.780 2.232 1.824 3.482 . 0 0 "[ . 1 . 2]" 1
383 1 38 ASN HA 1 38 ASN HD22 3.740 . 3.740 3.577 3.442 3.937 0.197 12 0 "[ . 1 . 2]" 1
384 1 38 ASN QB 1 40 GLU HA 5.340 . 5.340 4.840 4.639 5.019 . 0 0 "[ . 1 . 2]" 1
385 1 38 ASN QB 1 40 GLU QB 5.050 . 5.050 3.324 3.035 3.755 . 0 0 "[ . 1 . 2]" 1
386 1 38 ASN HB2 1 39 GLY H 5.380 . 5.380 3.705 3.490 3.933 . 0 0 "[ . 1 . 2]" 1
387 1 38 ASN HB3 1 39 GLY H 5.380 . 5.380 4.269 3.965 4.424 . 0 0 "[ . 1 . 2]" 1
388 1 38 ASN HD21 1 39 GLY H 5.190 . 5.190 4.637 4.282 5.414 0.224 16 0 "[ . 1 . 2]" 1
389 1 39 GLY H 1 40 GLU QB 5.340 . 5.340 4.976 4.570 5.237 . 0 0 "[ . 1 . 2]" 1
390 1 39 GLY QA 1 40 GLU QG 5.180 . 5.180 4.402 4.211 4.623 . 0 0 "[ . 1 . 2]" 1
391 1 40 GLU HA 1 40 GLU QG 3.530 . 3.530 3.344 3.121 3.381 . 0 0 "[ . 1 . 2]" 1
392 1 40 GLU HA 1 41 PRO HD2 3.160 . 3.160 2.328 1.949 2.867 . 0 0 "[ . 1 . 2]" 1
393 1 40 GLU HA 1 41 PRO QD 2.750 . 2.750 1.855 1.802 1.960 . 0 0 "[ . 1 . 2]" 1
394 1 40 GLU HA 1 41 PRO HD3 3.160 . 3.160 2.081 1.821 2.462 . 0 0 "[ . 1 . 2]" 1
395 1 40 GLU QB 1 41 PRO QD 4.450 . 4.450 3.008 2.432 3.190 . 0 0 "[ . 1 . 2]" 1
396 1 40 GLU QG 1 41 PRO QD 4.700 . 4.700 4.238 3.903 4.377 . 0 0 "[ . 1 . 2]" 1
397 1 41 PRO HA 1 42 CYS H 3.040 . 3.040 2.562 2.417 2.652 . 0 0 "[ . 1 . 2]" 1
398 1 41 PRO QB 1 42 CYS H 3.790 . 3.790 2.433 2.216 2.727 . 0 0 "[ . 1 . 2]" 1
399 1 41 PRO QB 1 42 CYS HA 4.950 . 4.950 4.325 4.195 4.474 . 0 0 "[ . 1 . 2]" 1
400 1 42 CYS H 1 42 CYS HB2 4.080 . 4.080 3.618 3.580 3.677 . 0 0 "[ . 1 . 2]" 1
401 1 42 CYS H 1 42 CYS QB 3.300 . 3.300 2.503 2.395 2.599 . 0 0 "[ . 1 . 2]" 1
402 1 42 CYS H 1 42 CYS HB3 4.080 . 4.080 2.552 2.433 2.660 . 0 0 "[ . 1 . 2]" 1
403 1 42 CYS H 1 44 ALA H 5.280 . 5.280 4.543 4.316 5.014 . 0 0 "[ . 1 . 2]" 1
404 1 42 CYS HA 1 44 ALA MB 5.500 . 5.500 5.363 5.222 5.557 0.057 15 0 "[ . 1 . 2]" 1
405 1 42 CYS QB 1 44 ALA H 4.590 . 4.590 3.809 3.339 4.189 . 0 0 "[ . 1 . 2]" 1
406 1 42 CYS QB 1 44 ALA MB 4.230 . 4.230 3.938 3.848 4.127 . 0 0 "[ . 1 . 2]" 1
407 1 43 PRO HA 1 44 ALA MB 5.220 . 5.220 4.725 4.531 5.036 . 0 0 "[ . 1 . 2]" 1
408 1 43 PRO QB 1 44 ALA MB 5.180 . 5.180 4.323 3.737 4.599 . 0 0 "[ . 1 . 2]" 1
409 1 43 PRO QD 1 44 ALA H 4.380 . 4.380 3.662 3.097 4.059 . 0 0 "[ . 1 . 2]" 1
410 1 43 PRO HD2 1 44 ALA H 5.000 . 5.000 3.874 3.176 4.369 . 0 0 "[ . 1 . 2]" 1
411 1 43 PRO HD3 1 44 ALA H 5.000 . 5.000 4.557 4.183 4.819 . 0 0 "[ . 1 . 2]" 1
412 1 43 PRO HG2 1 44 ALA H 4.830 . 4.830 4.376 2.822 5.117 0.287 8 0 "[ . 1 . 2]" 1
413 1 44 ALA H 1 44 ALA MB 2.790 . 2.790 2.435 2.216 2.597 . 0 0 "[ . 1 . 2]" 1
414 1 44 ALA H 1 45 PRO QG 5.500 . 5.500 5.489 4.944 5.824 0.324 8 0 "[ . 1 . 2]" 1
415 1 44 ALA H 1 47 CYS HB2 5.500 . 5.500 4.784 4.299 5.132 . 0 0 "[ . 1 . 2]" 1
416 1 44 ALA H 1 47 CYS HB3 5.500 . 5.500 4.353 4.090 5.048 . 0 0 "[ . 1 . 2]" 1
417 1 44 ALA HA 1 45 PRO HD2 3.110 . 3.110 2.394 1.921 2.880 . 0 0 "[ . 1 . 2]" 1
418 1 44 ALA HA 1 45 PRO HD3 3.110 . 3.110 2.162 1.850 2.618 . 0 0 "[ . 1 . 2]" 1
419 1 44 ALA HA 1 45 PRO QG 4.710 . 4.710 3.797 3.669 3.857 . 0 0 "[ . 1 . 2]" 1
420 1 44 ALA HA 1 46 ASP H 3.510 . 3.510 3.541 3.416 3.657 0.147 3 0 "[ . 1 . 2]" 1
421 1 44 ALA MB 1 45 PRO HA 5.500 . 5.500 4.573 4.474 4.671 . 0 0 "[ . 1 . 2]" 1
422 1 44 ALA MB 1 45 PRO HD2 4.470 . 4.470 3.423 3.189 3.648 . 0 0 "[ . 1 . 2]" 1
423 1 44 ALA MB 1 45 PRO QD 3.690 . 3.690 3.158 2.959 3.251 . 0 0 "[ . 1 . 2]" 1
424 1 44 ALA MB 1 45 PRO HD3 4.470 . 4.470 3.785 3.353 4.159 . 0 0 "[ . 1 . 2]" 1
425 1 44 ALA MB 1 46 ASP H 4.210 . 4.210 2.994 2.657 3.180 . 0 0 "[ . 1 . 2]" 1
426 1 44 ALA MB 1 46 ASP QB 5.370 . 5.370 3.593 3.064 4.493 . 0 0 "[ . 1 . 2]" 1
427 1 44 ALA MB 1 47 CYS H 3.830 . 3.830 2.725 2.515 2.949 . 0 0 "[ . 1 . 2]" 1
428 1 44 ALA MB 1 47 CYS HB2 3.550 . 3.550 2.120 1.845 2.329 . 0 0 "[ . 1 . 2]" 1
429 1 44 ALA MB 1 47 CYS HB3 3.550 . 3.550 2.482 2.099 3.064 . 0 0 "[ . 1 . 2]" 1
430 1 44 ALA MB 1 49 CYS H 5.500 . 5.500 5.513 5.252 5.694 0.194 6 0 "[ . 1 . 2]" 1
431 1 45 PRO HA 1 47 CYS H 5.500 . 5.500 3.916 3.622 4.271 . 0 0 "[ . 1 . 2]" 1
432 1 45 PRO QB 1 46 ASP QB 5.000 . 5.000 4.354 3.551 4.951 . 0 0 "[ . 1 . 2]" 1
433 1 45 PRO QD 1 46 ASP H 4.610 . 4.610 2.531 2.235 2.927 . 0 0 "[ . 1 . 2]" 1
434 1 45 PRO QG 1 46 ASP QB 5.500 . 5.500 4.410 3.359 5.408 . 0 0 "[ . 1 . 2]" 1
435 1 46 ASP H 1 46 ASP QB 3.510 . 3.510 2.388 2.212 2.754 . 0 0 "[ . 1 . 2]" 1
436 1 46 ASP H 1 47 CYS H 3.630 . 3.630 2.298 2.107 2.392 . 0 0 "[ . 1 . 2]" 1
437 1 46 ASP QB 1 47 CYS HA 5.460 . 5.460 4.135 3.860 4.418 . 0 0 "[ . 1 . 2]" 1
438 1 47 CYS H 1 47 CYS HB2 3.800 . 3.800 2.499 2.266 2.686 . 0 0 "[ . 1 . 2]" 1
439 1 47 CYS H 1 47 CYS QB 3.190 . 3.190 2.298 2.192 2.369 . 0 0 "[ . 1 . 2]" 1
440 1 47 CYS H 1 47 CYS HB3 3.800 . 3.800 2.714 2.580 3.057 . 0 0 "[ . 1 . 2]" 1
441 1 48 HIS HA 1 48 HIS HD2 4.460 . 4.460 3.640 2.764 4.557 0.097 17 0 "[ . 1 . 2]" 1
442 1 48 HIS HA 1 49 CYS H 3.480 . 3.480 2.913 2.541 3.241 . 0 0 "[ . 1 . 2]" 1
443 1 48 HIS HA 1 49 CYS HB3 5.460 . 5.460 5.421 5.253 5.677 0.217 3 0 "[ . 1 . 2]" 1
444 1 48 HIS QB 1 48 HIS HD2 3.060 . 3.060 2.859 2.662 3.072 0.012 15 0 "[ . 1 . 2]" 1
445 1 48 HIS QB 1 48 HIS HE1 4.640 . 4.640 4.402 4.366 4.472 . 0 0 "[ . 1 . 2]" 1
446 1 48 HIS QB 1 51 ARG H 5.500 . 5.500 4.427 3.949 5.148 . 0 0 "[ . 1 . 2]" 1
447 1 48 HIS QB 1 51 ARG QG 4.210 . 4.210 3.273 2.149 4.161 . 0 0 "[ . 1 . 2]" 1
448 1 49 CYS H 1 49 CYS HB2 3.850 . 3.850 3.612 3.561 3.645 . 0 0 "[ . 1 . 2]" 1
449 1 49 CYS H 1 49 CYS HB3 3.360 . 3.360 2.615 2.436 2.931 . 0 0 "[ . 1 . 2]" 1
450 1 49 CYS H 1 50 GLU H 4.700 . 4.700 4.594 4.518 4.629 . 0 0 "[ . 1 . 2]" 1
451 1 49 CYS H 1 50 GLU QB 5.340 . 5.340 5.106 4.915 5.300 . 0 0 "[ . 1 . 2]" 1
452 1 49 CYS H 1 51 ARG H 5.500 . 5.500 4.693 4.147 5.378 . 0 0 "[ . 1 . 2]" 1
453 1 49 CYS H 1 51 ARG QB 5.500 . 5.500 4.867 4.352 5.517 0.017 13 0 "[ . 1 . 2]" 1
454 1 49 CYS H 1 51 ARG QG 5.500 . 5.500 4.626 3.771 5.585 0.085 14 0 "[ . 1 . 2]" 1
455 1 49 CYS HA 1 50 GLU HA 5.060 . 5.060 4.400 4.288 4.479 . 0 0 "[ . 1 . 2]" 1
456 1 49 CYS HA 1 51 ARG H 4.330 . 4.330 3.416 3.166 3.809 . 0 0 "[ . 1 . 2]" 1
457 1 49 CYS HB2 1 50 GLU HA 5.270 . 5.270 4.711 4.411 4.986 . 0 0 "[ . 1 . 2]" 1
458 1 50 GLU H 1 50 GLU QB 3.630 . 3.630 3.096 2.896 3.368 . 0 0 "[ . 1 . 2]" 1
459 1 50 GLU H 1 50 GLU HG2 5.360 . 5.360 4.215 2.662 5.285 . 0 0 "[ . 1 . 2]" 1
460 1 50 GLU H 1 50 GLU QG 4.620 . 4.620 3.711 2.623 4.483 . 0 0 "[ . 1 . 2]" 1
461 1 50 GLU H 1 50 GLU HG3 5.360 . 5.360 4.469 3.865 4.995 . 0 0 "[ . 1 . 2]" 1
462 1 50 GLU H 1 51 ARG H 3.510 . 3.510 2.767 2.606 3.070 . 0 0 "[ . 1 . 2]" 1
463 1 50 GLU H 1 51 ARG QB 5.500 . 5.500 4.830 4.439 5.096 . 0 0 "[ . 1 . 2]" 1
464 1 50 GLU H 1 51 ARG QG 5.450 . 5.450 4.615 3.850 5.286 . 0 0 "[ . 1 . 2]" 1
465 1 50 GLU H 1 52 SER H 5.500 . 5.500 4.208 3.390 5.628 0.128 4 0 "[ . 1 . 2]" 1
466 1 50 GLU HA 1 52 SER H 5.500 . 5.500 3.659 2.917 5.144 . 0 0 "[ . 1 . 2]" 1
467 1 50 GLU QG 1 51 ARG H 4.790 . 4.790 4.577 4.340 4.719 . 0 0 "[ . 1 . 2]" 1
468 1 51 ARG H 1 51 ARG QB 3.140 . 3.140 2.480 2.155 2.778 . 0 0 "[ . 1 . 2]" 1
469 1 51 ARG H 1 51 ARG QG 3.430 . 3.430 2.496 2.044 3.166 . 0 0 "[ . 1 . 2]" 1
470 1 51 ARG H 1 52 SER H 3.720 . 3.720 2.618 2.170 3.808 0.088 13 0 "[ . 1 . 2]" 1
471 1 51 ARG HA 1 51 ARG QD 4.620 . 4.620 3.401 2.046 4.562 . 0 0 "[ . 1 . 2]" 1
472 1 51 ARG HA 1 51 ARG QG 3.610 . 3.610 2.947 2.239 3.489 . 0 0 "[ . 1 . 2]" 1
473 1 51 ARG QB 1 52 SER H 3.800 . 3.800 3.272 1.981 3.864 0.064 15 0 "[ . 1 . 2]" 1
474 1 51 ARG QD 1 52 SER H 5.500 . 5.500 4.672 2.819 5.637 0.137 13 0 "[ . 1 . 2]" 1
475 1 51 ARG QG 1 52 SER H 4.630 . 4.630 3.749 2.157 4.649 0.019 12 0 "[ . 1 . 2]" 1
476 1 52 SER H 1 52 SER QB 3.760 . 3.760 2.670 2.343 3.366 . 0 0 "[ . 1 . 2]" 1
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