NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572256 |
2miq   |
19682 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2miq
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 492
_Distance_constraint_stats_list.Viol_count 414
_Distance_constraint_stats_list.Viol_total 1156.234
_Distance_constraint_stats_list.Viol_max 1.604
_Distance_constraint_stats_list.Viol_rms 0.0519
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.1396
_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 9 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 PRO 0.202 0.202 2 0 "[ . 1 . 2]"
1 30 ALA 0.259 0.202 2 0 "[ . 1 . 2]"
1 31 LEU 0.200 0.143 14 0 "[ . 1 . 2]"
1 32 ILE 0.451 0.216 13 0 "[ . 1 . 2]"
1 33 VAL 0.601 0.216 13 0 "[ . 1 . 2]"
1 34 ASP 0.489 0.103 11 0 "[ . 1 . 2]"
1 35 PRO 0.109 0.078 20 0 "[ . 1 . 2]"
1 36 LEU 0.393 0.191 18 0 "[ . 1 . 2]"
1 37 MET 0.075 0.048 19 0 "[ . 1 . 2]"
1 38 LYS 0.096 0.039 14 0 "[ . 1 . 2]"
1 39 TYR 1.868 0.197 14 0 "[ . 1 . 2]"
1 40 ILE 1.589 0.159 7 0 "[ . 1 . 2]"
1 41 CYS 13.231 1.352 15 6 "[ *. * *1 +* - 2]"
1 42 HIS 0.401 0.195 15 0 "[ . 1 . 2]"
1 43 ILE 0.404 0.124 12 0 "[ . 1 . 2]"
1 44 CYS 3.099 0.307 1 0 "[ . 1 . 2]"
1 45 ASN 0.785 0.161 12 0 "[ . 1 . 2]"
1 46 ARG 1.122 0.241 4 0 "[ . 1 . 2]"
1 47 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 ASP 0.142 0.071 5 0 "[ . 1 . 2]"
1 49 VAL 0.315 0.132 19 0 "[ . 1 . 2]"
1 50 GLU 0.223 0.098 13 0 "[ . 1 . 2]"
1 51 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 MET 0.304 0.095 3 0 "[ . 1 . 2]"
1 54 LEU 0.596 0.133 4 0 "[ . 1 . 2]"
1 55 LEU 1.347 0.257 19 0 "[ . 1 . 2]"
1 56 CYS 8.842 1.604 13 3 "[* - 1 + . 2]"
1 57 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 GLY 0.183 0.099 6 0 "[ . 1 . 2]"
1 59 CYS 1.989 0.398 6 0 "[ . 1 . 2]"
1 60 ASP 1.015 0.220 19 0 "[ . 1 . 2]"
1 61 ASP 2.240 0.283 17 0 "[ . 1 . 2]"
1 62 SER 0.759 0.200 17 0 "[ . 1 . 2]"
1 63 TYR 3.701 0.283 17 0 "[ . 1 . 2]"
1 64 HIS 0.317 0.100 12 0 "[ . 1 . 2]"
1 65 THR 0.144 0.067 2 0 "[ . 1 . 2]"
1 66 PHE 0.294 0.132 19 0 "[ . 1 . 2]"
1 67 CYS 0.654 0.205 11 0 "[ . 1 . 2]"
1 68 LEU 1.785 0.205 11 0 "[ . 1 . 2]"
1 69 LEU 2.195 0.213 16 0 "[ . 1 . 2]"
1 70 PRO 1.695 0.213 16 0 "[ . 1 . 2]"
1 71 PRO 0.948 0.164 12 0 "[ . 1 . 2]"
1 72 LEU 1.110 0.123 4 0 "[ . 1 . 2]"
1 73 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 SER 3.143 0.267 11 0 "[ . 1 . 2]"
1 75 ILE 3.022 0.267 11 0 "[ . 1 . 2]"
1 76 PRO 1.674 0.258 19 0 "[ . 1 . 2]"
1 77 LYS 0.159 0.130 6 0 "[ . 1 . 2]"
1 78 GLY 0.940 0.258 19 0 "[ . 1 . 2]"
1 79 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 80 TRP 3.767 0.263 20 0 "[ . 1 . 2]"
1 81 LEU 0.254 0.090 6 0 "[ . 1 . 2]"
1 82 CYS 4.006 1.193 13 1 "[ . 1 + . 2]"
1 83 PRO 0.085 0.051 19 0 "[ . 1 . 2]"
1 84 ARG 0.471 0.150 12 0 "[ . 1 . 2]"
1 85 CYS 3.940 1.564 11 2 "[ . 1+ . -2]"
1 86 VAL 0.235 0.090 6 0 "[ . 1 . 2]"
1 87 VAL 1.967 0.292 1 0 "[ . 1 . 2]"
1 88 GLU 4.377 0.399 20 0 "[ . 1 . 2]"
1 89 GLU 0.826 0.157 18 0 "[ . 1 . 2]"
1 90 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 91 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 1 ZN 10.223 1.352 15 6 "[ *. * *1 +* - 2]"
3 1 ZN 13.343 1.604 13 5 "[* - 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 9 LEU H 1 9 LEU HG 4.480 . 4.480 2.831 1.875 4.336 . 0 0 "[ . 1 . 2]" 1
2 1 9 LEU QB 1 10 ALA H 5.290 . 5.290 3.360 2.133 3.927 . 0 0 "[ . 1 . 2]" 1
3 1 18 ARG H 1 18 ARG QB 3.850 . 3.850 2.701 2.346 3.412 . 0 0 "[ . 1 . 2]" 1
4 1 18 ARG HA 1 18 ARG QD 4.920 . 4.920 3.789 2.136 4.622 . 0 0 "[ . 1 . 2]" 1
5 1 27 GLU HA 1 28 PRO HD2 3.520 . 3.520 2.392 1.956 2.787 . 0 0 "[ . 1 . 2]" 1
6 1 27 GLU HA 1 28 PRO HD3 3.520 . 3.520 2.394 1.848 3.041 . 0 0 "[ . 1 . 2]" 1
7 1 29 PRO HA 1 30 ALA H 3.340 . 3.340 2.367 2.151 3.542 0.202 2 0 "[ . 1 . 2]" 1
8 1 29 PRO HB2 1 30 ALA H 4.780 . 4.780 3.806 1.808 4.387 . 0 0 "[ . 1 . 2]" 1
9 1 29 PRO HB3 1 30 ALA H 4.780 . 4.780 4.065 2.927 4.714 . 0 0 "[ . 1 . 2]" 1
10 1 30 ALA HA 1 31 LEU H 3.490 . 3.490 2.632 2.174 3.547 0.057 4 0 "[ . 1 . 2]" 1
11 1 30 ALA MB 1 31 LEU H 4.470 . 4.470 3.190 1.955 3.679 . 0 0 "[ . 1 . 2]" 1
12 1 31 LEU H 1 31 LEU QB 3.610 . 3.610 2.584 2.217 3.450 . 0 0 "[ . 1 . 2]" 1
13 1 31 LEU HA 1 31 LEU MD1 4.700 . 4.700 3.417 2.131 4.198 . 0 0 "[ . 1 . 2]" 1
14 1 31 LEU HA 1 31 LEU MD2 4.420 . 4.420 2.994 2.072 4.165 . 0 0 "[ . 1 . 2]" 1
15 1 31 LEU HA 1 32 ILE H 3.350 . 3.350 2.492 2.140 3.493 0.143 14 0 "[ . 1 . 2]" 1
16 1 31 LEU QB 1 32 ILE H 4.780 . 4.780 3.449 1.829 4.073 . 0 0 "[ . 1 . 2]" 1
17 1 32 ILE H 1 32 ILE HB 3.960 . 3.960 3.283 2.475 3.835 . 0 0 "[ . 1 . 2]" 1
18 1 32 ILE H 1 32 ILE MD 4.980 . 4.980 3.396 1.843 5.053 0.073 19 0 "[ . 1 . 2]" 1
19 1 32 ILE H 1 32 ILE HG12 5.000 . 5.000 3.216 1.868 4.599 . 0 0 "[ . 1 . 2]" 1
20 1 32 ILE H 1 32 ILE QG 4.350 . 4.350 2.606 1.852 4.196 . 0 0 "[ . 1 . 2]" 1
21 1 32 ILE H 1 32 ILE HG13 5.000 . 5.000 3.119 2.066 4.871 . 0 0 "[ . 1 . 2]" 1
22 1 32 ILE HA 1 33 VAL H 3.210 . 3.210 2.370 2.115 3.426 0.216 13 0 "[ . 1 . 2]" 1
23 1 33 VAL H 1 33 VAL HB 4.020 . 4.020 3.213 2.433 3.808 . 0 0 "[ . 1 . 2]" 1
24 1 33 VAL H 1 33 VAL MG1 4.670 . 4.670 3.038 2.135 4.021 . 0 0 "[ . 1 . 2]" 1
25 1 33 VAL H 1 33 VAL MG2 4.210 . 4.210 2.489 1.955 4.146 . 0 0 "[ . 1 . 2]" 1
26 1 33 VAL HA 1 34 ASP H 3.390 . 3.390 2.746 2.157 3.493 0.103 11 0 "[ . 1 . 2]" 1
27 1 33 VAL HB 1 34 ASP H 4.960 . 4.960 4.152 3.521 4.497 . 0 0 "[ . 1 . 2]" 1
28 1 33 VAL MG1 1 34 ASP H 4.730 . 4.730 3.781 2.197 4.340 . 0 0 "[ . 1 . 2]" 1
29 1 33 VAL MG2 1 34 ASP H 5.040 . 5.040 3.387 1.804 4.361 . 0 0 "[ . 1 . 2]" 1
30 1 34 ASP H 1 34 ASP HB2 4.150 . 4.150 3.210 2.318 3.885 . 0 0 "[ . 1 . 2]" 1
31 1 34 ASP H 1 34 ASP QB 3.630 . 3.630 2.763 2.173 3.365 . 0 0 "[ . 1 . 2]" 1
32 1 34 ASP H 1 34 ASP HB3 4.150 . 4.150 3.260 2.625 4.165 0.015 12 0 "[ . 1 . 2]" 1
33 1 34 ASP H 1 35 PRO QD 4.330 . 4.330 3.643 2.384 4.408 0.078 20 0 "[ . 1 . 2]" 1
34 1 34 ASP HA 1 35 PRO QD 3.120 . 3.120 2.104 1.888 2.723 . 0 0 "[ . 1 . 2]" 1
35 1 35 PRO HA 1 36 LEU H 3.600 . 3.600 3.411 3.023 3.588 . 0 0 "[ . 1 . 2]" 1
36 1 35 PRO QB 1 36 LEU H 4.060 . 4.060 3.423 1.812 4.053 . 0 0 "[ . 1 . 2]" 1
37 1 35 PRO QD 1 36 LEU H 4.380 . 4.380 2.700 2.215 3.379 . 0 0 "[ . 1 . 2]" 1
38 1 36 LEU H 1 36 LEU QB 3.480 . 3.480 2.787 2.296 3.428 . 0 0 "[ . 1 . 2]" 1
39 1 36 LEU H 1 36 LEU MD2 4.730 . 4.730 3.576 1.619 4.921 0.191 18 0 "[ . 1 . 2]" 1
40 1 36 LEU H 1 36 LEU HG 5.070 . 5.070 3.560 2.212 4.813 . 0 0 "[ . 1 . 2]" 1
41 1 36 LEU H 1 37 MET H 3.940 . 3.940 2.812 1.709 3.988 0.048 19 0 "[ . 1 . 2]" 1
42 1 36 LEU HA 1 36 LEU MD2 3.950 . 3.950 2.788 2.031 4.076 0.126 3 0 "[ . 1 . 2]" 1
43 1 36 LEU QB 1 37 MET H 4.550 . 4.550 3.001 1.861 4.042 . 0 0 "[ . 1 . 2]" 1
44 1 36 LEU HB2 1 37 MET H 5.220 . 5.220 3.541 1.880 4.640 . 0 0 "[ . 1 . 2]" 1
45 1 36 LEU HB3 1 37 MET H 5.220 . 5.220 3.591 1.873 4.526 . 0 0 "[ . 1 . 2]" 1
46 1 37 MET H 1 37 MET QG 4.890 . 4.890 3.630 2.197 4.338 . 0 0 "[ . 1 . 2]" 1
47 1 37 MET H 1 38 LYS QB 5.780 . 5.780 4.777 3.511 5.806 0.026 14 0 "[ . 1 . 2]" 1
48 1 37 MET HA 1 38 LYS H 3.630 . 3.630 2.784 2.147 3.571 . 0 0 "[ . 1 . 2]" 1
49 1 37 MET QB 1 38 LYS H 5.090 . 5.090 3.338 1.967 4.065 . 0 0 "[ . 1 . 2]" 1
50 1 38 LYS HA 1 39 TYR H 3.500 . 3.500 2.431 2.132 3.539 0.039 14 0 "[ . 1 . 2]" 1
51 1 38 LYS QB 1 39 TYR H 4.750 . 4.750 3.279 2.043 4.035 . 0 0 "[ . 1 . 2]" 1
52 1 38 LYS QB 1 40 ILE QG 4.020 . 4.020 2.875 1.818 4.039 0.019 17 0 "[ . 1 . 2]" 1
53 1 39 TYR H 1 39 TYR QB 3.790 . 3.790 2.559 2.310 3.351 . 0 0 "[ . 1 . 2]" 1
54 1 39 TYR H 1 39 TYR QD 3.520 . 3.520 2.813 1.958 3.565 0.045 14 0 "[ . 1 . 2]" 1
55 1 39 TYR HA 1 39 TYR QD 3.240 . 3.240 2.751 2.129 3.197 . 0 0 "[ . 1 . 2]" 1
56 1 39 TYR HA 1 40 ILE H 3.390 . 3.390 2.648 2.102 3.549 0.159 7 0 "[ . 1 . 2]" 1
57 1 39 TYR QB 1 40 ILE H 4.660 . 4.660 3.276 2.005 3.908 . 0 0 "[ . 1 . 2]" 1
58 1 39 TYR QD 1 55 LEU MD1 4.710 . 4.710 3.988 2.389 4.687 . 0 0 "[ . 1 . 2]" 1
59 1 39 TYR QD 1 55 LEU MD2 4.050 . 4.050 2.371 1.919 3.441 . 0 0 "[ . 1 . 2]" 1
60 1 39 TYR QD 1 62 SER QB 4.190 . 4.190 3.549 2.325 4.352 0.162 8 0 "[ . 1 . 2]" 1
61 1 39 TYR QE 1 55 LEU MD1 3.860 . 3.860 3.441 2.450 4.057 0.197 14 0 "[ . 1 . 2]" 1
62 1 39 TYR QE 1 55 LEU MD2 4.200 . 4.200 2.831 2.134 3.727 . 0 0 "[ . 1 . 2]" 1
63 1 40 ILE H 1 40 ILE HB 4.110 . 4.110 2.858 2.337 3.722 . 0 0 "[ . 1 . 2]" 1
64 1 40 ILE H 1 40 ILE HG12 4.620 . 4.620 3.554 2.590 4.041 . 0 0 "[ . 1 . 2]" 1
65 1 40 ILE H 1 40 ILE HG13 4.620 . 4.620 2.883 1.867 4.493 . 0 0 "[ . 1 . 2]" 1
66 1 40 ILE HA 1 40 ILE MD 4.400 . 4.400 3.599 1.989 3.966 . 0 0 "[ . 1 . 2]" 1
67 1 40 ILE HA 1 41 CYS H 3.700 . 3.700 2.231 2.123 2.354 . 0 0 "[ . 1 . 2]" 1
68 1 40 ILE HA 1 53 MET ME 4.130 . 4.130 3.158 2.152 4.225 0.095 3 0 "[ . 1 . 2]" 1
69 1 40 ILE MD 1 45 ASN HA 4.970 . 4.970 4.779 3.485 5.053 0.083 20 0 "[ . 1 . 2]" 1
70 1 40 ILE MG 1 41 CYS H 4.190 . 4.190 2.733 2.151 3.220 . 0 0 "[ . 1 . 2]" 1
71 1 40 ILE MG 1 45 ASN H 4.460 . 4.460 3.692 3.073 4.608 0.148 5 0 "[ . 1 . 2]" 1
72 1 40 ILE MG 1 45 ASN HA 3.640 . 3.640 2.751 2.107 3.723 0.083 5 0 "[ . 1 . 2]" 1
73 1 41 CYS CB 2 1 ZN ZN 3.570 . 3.570 3.397 2.637 4.458 0.888 16 6 "[ *. * *1 *+ - 2]" 1
74 1 41 CYS H 1 41 CYS HB2 4.160 . 4.160 2.610 2.462 2.811 . 0 0 "[ . 1 . 2]" 1
75 1 41 CYS H 1 41 CYS HB3 4.160 . 4.160 2.461 2.318 2.547 . 0 0 "[ . 1 . 2]" 1
76 1 41 CYS H 1 44 CYS H 4.850 . 4.850 4.994 4.878 5.157 0.307 1 0 "[ . 1 . 2]" 1
77 1 41 CYS H 1 53 MET ME 4.230 . 4.230 2.781 2.087 3.865 . 0 0 "[ . 1 . 2]" 1
78 1 41 CYS HA 1 42 HIS H 3.540 . 3.540 2.126 2.082 2.216 . 0 0 "[ . 1 . 2]" 1
79 1 41 CYS HA 1 63 TYR HA 4.570 . 4.570 3.050 2.244 3.945 . 0 0 "[ . 1 . 2]" 1
80 1 41 CYS QB 1 44 CYS H 4.040 . 4.040 3.030 2.604 3.619 . 0 0 "[ . 1 . 2]" 1
81 1 41 CYS QB 1 63 TYR HA 4.860 . 4.860 3.728 2.771 4.948 0.088 12 0 "[ . 1 . 2]" 1
82 1 41 CYS QB 1 64 HIS HE1 3.980 . 3.980 2.717 2.115 3.343 . 0 0 "[ . 1 . 2]" 1
83 1 41 CYS HB2 1 44 CYS H 4.750 . 4.750 4.389 3.892 4.856 0.106 14 0 "[ . 1 . 2]" 1
84 1 41 CYS HB3 1 44 CYS H 4.750 . 4.750 3.091 2.646 3.742 . 0 0 "[ . 1 . 2]" 1
85 1 41 CYS SG 1 44 CYS SG 3.990 . 3.990 3.103 2.874 3.420 . 0 0 "[ . 1 . 2]" 1
86 1 41 CYS SG 1 64 HIS ND1 3.990 . 3.990 3.220 3.001 3.796 . 0 0 "[ . 1 . 2]" 1
87 1 41 CYS SG 1 67 CYS SG 3.990 . 3.990 3.158 2.738 4.042 0.052 9 0 "[ . 1 . 2]" 1
88 1 41 CYS SG 2 1 ZN ZN 2.420 . 2.420 2.421 1.915 3.772 1.352 15 5 "[ *. - *1 +* 2]" 1
89 1 42 HIS H 1 42 HIS HB2 4.110 . 4.110 2.412 2.236 2.571 . 0 0 "[ . 1 . 2]" 1
90 1 42 HIS H 1 42 HIS QB 3.500 . 3.500 2.256 2.148 2.514 . 0 0 "[ . 1 . 2]" 1
91 1 42 HIS H 1 42 HIS HB3 4.110 . 4.110 2.838 2.401 3.635 . 0 0 "[ . 1 . 2]" 1
92 1 42 HIS H 1 42 HIS HD2 5.080 . 5.080 4.613 2.414 5.275 0.195 15 0 "[ . 1 . 2]" 1
93 1 42 HIS H 1 63 TYR HA 4.570 . 4.570 3.526 2.736 4.351 . 0 0 "[ . 1 . 2]" 1
94 1 42 HIS QB 1 42 HIS HD2 3.590 . 3.590 3.057 2.735 3.336 . 0 0 "[ . 1 . 2]" 1
95 1 42 HIS QB 1 43 ILE H 4.390 . 4.390 3.081 2.364 3.524 . 0 0 "[ . 1 . 2]" 1
96 1 42 HIS HB2 1 43 ILE H 5.070 . 5.070 3.950 2.740 4.448 . 0 0 "[ . 1 . 2]" 1
97 1 42 HIS HB3 1 43 ILE H 5.070 . 5.070 3.335 2.402 4.297 . 0 0 "[ . 1 . 2]" 1
98 1 43 ILE H 1 43 ILE HB 3.820 . 3.820 2.553 2.441 2.696 . 0 0 "[ . 1 . 2]" 1
99 1 43 ILE H 1 43 ILE MD 5.190 . 5.190 3.801 2.093 4.152 . 0 0 "[ . 1 . 2]" 1
100 1 43 ILE H 1 43 ILE HG12 4.570 . 4.570 3.708 3.204 4.260 . 0 0 "[ . 1 . 2]" 1
101 1 43 ILE H 1 43 ILE QG 3.930 . 3.930 2.552 1.955 3.508 . 0 0 "[ . 1 . 2]" 1
102 1 43 ILE H 1 43 ILE HG13 4.570 . 4.570 2.607 1.972 3.734 . 0 0 "[ . 1 . 2]" 1
103 1 43 ILE H 1 43 ILE MG 4.780 . 4.780 3.840 3.777 3.906 . 0 0 "[ . 1 . 2]" 1
104 1 43 ILE H 1 44 CYS H 3.790 . 3.790 2.358 1.950 2.942 . 0 0 "[ . 1 . 2]" 1
105 1 43 ILE H 1 45 ASN H 5.090 . 5.090 3.716 3.228 4.234 . 0 0 "[ . 1 . 2]" 1
106 1 43 ILE HA 1 43 ILE MD 4.650 . 4.650 3.821 3.196 3.902 . 0 0 "[ . 1 . 2]" 1
107 1 43 ILE HB 1 44 CYS H 3.780 . 3.780 2.881 2.551 3.164 . 0 0 "[ . 1 . 2]" 1
108 1 43 ILE HB 1 67 CYS HB2 4.590 . 4.590 3.626 3.109 4.369 . 0 0 "[ . 1 . 2]" 1
109 1 43 ILE HB 1 67 CYS QB 3.840 . 3.840 2.327 1.845 3.155 . 0 0 "[ . 1 . 2]" 1
110 1 43 ILE HB 1 67 CYS HB3 4.590 . 4.590 2.427 1.854 4.610 0.020 11 0 "[ . 1 . 2]" 1
111 1 43 ILE MD 1 63 TYR QD 3.620 . 3.620 2.297 1.930 2.648 . 0 0 "[ . 1 . 2]" 1
112 1 43 ILE MD 1 63 TYR QE 3.510 . 3.510 2.789 2.215 3.548 0.038 15 0 "[ . 1 . 2]" 1
113 1 43 ILE MD 1 67 CYS QB 3.770 . 3.770 2.386 1.756 3.793 0.023 11 0 "[ . 1 . 2]" 1
114 1 43 ILE MD 1 68 LEU HA 4.910 . 4.910 3.090 2.303 4.768 . 0 0 "[ . 1 . 2]" 1
115 1 43 ILE MD 1 68 LEU MD1 4.550 . 4.550 4.233 3.602 4.665 0.115 2 0 "[ . 1 . 2]" 1
116 1 43 ILE MD 1 68 LEU MD2 4.420 . 4.420 2.425 1.982 4.434 0.014 12 0 "[ . 1 . 2]" 1
117 1 43 ILE QG 1 63 TYR QD 3.870 . 3.870 2.513 2.089 3.481 . 0 0 "[ . 1 . 2]" 1
118 1 43 ILE QG 1 63 TYR QE 3.360 . 3.360 2.479 1.684 3.348 . 0 0 "[ . 1 . 2]" 1
119 1 43 ILE HG12 1 63 TYR QE 3.830 . 3.830 3.413 3.025 3.878 0.048 1 0 "[ . 1 . 2]" 1
120 1 43 ILE HG13 1 63 TYR QE 3.830 . 3.830 2.600 1.690 3.954 0.124 12 0 "[ . 1 . 2]" 1
121 1 43 ILE MG 1 44 CYS H 4.240 . 4.240 3.580 3.210 3.813 . 0 0 "[ . 1 . 2]" 1
122 1 43 ILE MG 1 67 CYS QB 4.080 . 4.080 2.631 2.135 3.219 . 0 0 "[ . 1 . 2]" 1
123 1 44 CYS CB 2 1 ZN ZN 3.570 . 3.570 3.302 3.083 3.587 0.017 12 0 "[ . 1 . 2]" 1
124 1 44 CYS H 1 45 ASN H 3.940 . 3.940 2.286 2.107 2.470 . 0 0 "[ . 1 . 2]" 1
125 1 44 CYS SG 1 64 HIS ND1 3.990 . 3.990 3.148 2.851 3.616 . 0 0 "[ . 1 . 2]" 1
126 1 44 CYS SG 1 67 CYS SG 3.990 . 3.990 2.995 2.736 3.287 . 0 0 "[ . 1 . 2]" 1
127 1 44 CYS SG 2 1 ZN ZN 2.420 . 2.420 1.861 1.828 1.899 . 0 0 "[ . 1 . 2]" 1
128 1 45 ASN H 1 46 ARG H 3.490 . 3.490 3.095 2.669 3.651 0.161 12 0 "[ . 1 . 2]" 1
129 1 46 ARG H 1 46 ARG QB 3.780 . 3.780 2.574 2.215 3.273 . 0 0 "[ . 1 . 2]" 1
130 1 46 ARG H 1 46 ARG QD 4.240 . 4.240 3.754 2.567 4.481 0.241 4 0 "[ . 1 . 2]" 1
131 1 46 ARG H 1 46 ARG QG 4.010 . 4.010 2.760 1.831 4.228 0.218 17 0 "[ . 1 . 2]" 1
132 1 46 ARG QB 1 47 GLY H 4.460 . 4.460 2.856 1.994 3.486 . 0 0 "[ . 1 . 2]" 1
133 1 46 ARG HB2 1 48 ASP H 4.670 . 4.670 3.770 2.615 4.741 0.071 5 0 "[ . 1 . 2]" 1
134 1 46 ARG HB3 1 48 ASP H 4.670 . 4.670 3.388 2.377 4.726 0.056 2 0 "[ . 1 . 2]" 1
135 1 46 ARG QG 1 47 GLY H 5.610 . 5.610 4.048 3.008 4.949 . 0 0 "[ . 1 . 2]" 1
136 1 47 GLY H 1 48 ASP H 4.240 . 4.240 2.966 2.195 4.004 . 0 0 "[ . 1 . 2]" 1
137 1 47 GLY QA 1 53 MET ME 4.080 . 4.080 2.175 1.664 2.837 . 0 0 "[ . 1 . 2]" 1
138 1 47 GLY HA2 1 53 MET ME 4.890 . 4.890 2.298 1.673 3.070 . 0 0 "[ . 1 . 2]" 1
139 1 47 GLY HA3 1 53 MET ME 4.890 . 4.890 3.009 2.032 4.125 . 0 0 "[ . 1 . 2]" 1
140 1 48 ASP QB 1 49 VAL H 3.590 . 3.590 2.335 1.924 3.190 . 0 0 "[ . 1 . 2]" 1
141 1 48 ASP QB 1 49 VAL MG2 4.250 . 4.250 2.919 2.393 3.725 . 0 0 "[ . 1 . 2]" 1
142 1 48 ASP HB2 1 49 VAL H 4.190 . 4.190 3.239 1.946 3.999 . 0 0 "[ . 1 . 2]" 1
143 1 48 ASP HB2 1 49 VAL MG2 4.860 . 4.860 3.871 2.717 4.638 . 0 0 "[ . 1 . 2]" 1
144 1 48 ASP HB3 1 49 VAL H 4.190 . 4.190 2.787 1.949 3.954 . 0 0 "[ . 1 . 2]" 1
145 1 48 ASP HB3 1 49 VAL MG2 4.860 . 4.860 3.255 2.461 4.298 . 0 0 "[ . 1 . 2]" 1
146 1 49 VAL H 1 49 VAL MG2 3.980 . 3.980 2.422 1.994 2.925 . 0 0 "[ . 1 . 2]" 1
147 1 49 VAL H 1 50 GLU H 4.140 . 4.140 3.687 2.631 4.238 0.098 13 0 "[ . 1 . 2]" 1
148 1 49 VAL HA 1 49 VAL MG1 3.540 . 3.540 2.420 2.366 2.487 . 0 0 "[ . 1 . 2]" 1
149 1 49 VAL HA 1 50 GLU H 3.720 . 3.720 2.335 2.159 2.633 . 0 0 "[ . 1 . 2]" 1
150 1 49 VAL HB 1 66 PHE QE 4.870 . 4.870 3.355 1.966 4.655 . 0 0 "[ . 1 . 2]" 1
151 1 49 VAL HB 1 66 PHE HZ 4.080 . 4.080 2.855 1.877 4.212 0.132 19 0 "[ . 1 . 2]" 1
152 1 49 VAL MG1 1 50 GLU H 4.820 . 4.820 3.730 3.278 4.183 . 0 0 "[ . 1 . 2]" 1
153 1 49 VAL MG1 1 52 SER H 4.370 . 4.370 2.129 1.634 2.612 . 0 0 "[ . 1 . 2]" 1
154 1 49 VAL MG1 1 52 SER HA 4.680 . 4.680 4.159 3.898 4.568 . 0 0 "[ . 1 . 2]" 1
155 1 49 VAL MG1 1 52 SER QB 3.930 . 3.930 2.308 1.970 3.065 . 0 0 "[ . 1 . 2]" 1
156 1 49 VAL MG1 1 66 PHE QE 3.930 . 3.930 2.671 1.963 3.703 . 0 0 "[ . 1 . 2]" 1
157 1 49 VAL MG1 1 66 PHE HZ 4.540 . 4.540 3.268 2.298 4.508 . 0 0 "[ . 1 . 2]" 1
158 1 49 VAL MG2 1 66 PHE QE 4.740 . 4.740 3.502 2.552 4.561 . 0 0 "[ . 1 . 2]" 1
159 1 49 VAL MG2 1 66 PHE HZ 3.790 . 3.790 2.835 2.027 3.875 0.085 19 0 "[ . 1 . 2]" 1
160 1 50 GLU H 1 50 GLU HB2 4.350 . 4.350 3.062 2.397 3.641 . 0 0 "[ . 1 . 2]" 1
161 1 50 GLU H 1 50 GLU QB 3.720 . 3.720 2.468 2.202 2.648 . 0 0 "[ . 1 . 2]" 1
162 1 50 GLU H 1 50 GLU HB3 4.350 . 4.350 2.901 2.484 3.634 . 0 0 "[ . 1 . 2]" 1
163 1 50 GLU H 1 50 GLU QG 3.970 . 3.970 2.627 1.916 4.021 0.051 11 0 "[ . 1 . 2]" 1
164 1 50 GLU H 1 51 GLU H 4.560 . 4.560 2.541 2.386 2.719 . 0 0 "[ . 1 . 2]" 1
165 1 50 GLU HA 1 53 MET H 4.640 . 4.640 3.409 3.009 3.765 . 0 0 "[ . 1 . 2]" 1
166 1 50 GLU HA 1 53 MET QB 4.080 . 4.080 2.297 1.651 3.535 . 0 0 "[ . 1 . 2]" 1
167 1 50 GLU HA 1 53 MET ME 4.570 . 4.570 2.370 1.793 4.297 . 0 0 "[ . 1 . 2]" 1
168 1 51 GLU H 1 51 GLU QG 4.790 . 4.790 2.855 1.846 4.029 . 0 0 "[ . 1 . 2]" 1
169 1 51 GLU H 1 52 SER H 4.390 . 4.390 2.730 2.522 2.904 . 0 0 "[ . 1 . 2]" 1
170 1 51 GLU HA 1 51 GLU QG 3.860 . 3.860 2.679 2.457 3.393 . 0 0 "[ . 1 . 2]" 1
171 1 52 SER H 1 53 MET H 3.810 . 3.810 2.431 2.238 2.595 . 0 0 "[ . 1 . 2]" 1
172 1 52 SER QB 1 64 HIS HD2 3.970 . 3.970 3.005 2.216 3.826 . 0 0 "[ . 1 . 2]" 1
173 1 52 SER QB 1 66 PHE QE 4.460 . 4.460 2.386 1.928 3.413 . 0 0 "[ . 1 . 2]" 1
174 1 53 MET HA 1 53 MET ME 4.710 . 4.710 3.829 2.066 4.631 . 0 0 "[ . 1 . 2]" 1
175 1 53 MET QB 1 64 HIS HD2 4.250 . 4.250 2.789 2.010 4.305 0.055 5 0 "[ . 1 . 2]" 1
176 1 53 MET ME 1 64 HIS HD2 4.270 . 4.270 3.540 2.812 4.298 0.028 5 0 "[ . 1 . 2]" 1
177 1 53 MET ME 1 64 HIS HE1 4.320 . 4.320 3.627 2.850 4.392 0.072 13 0 "[ . 1 . 2]" 1
178 1 54 LEU H 1 54 LEU HG 4.920 . 4.920 2.907 2.189 3.978 . 0 0 "[ . 1 . 2]" 1
179 1 54 LEU HA 1 54 LEU MD2 3.930 . 3.930 2.654 2.050 3.830 . 0 0 "[ . 1 . 2]" 1
180 1 54 LEU HA 1 55 LEU H 3.240 . 3.240 2.232 2.136 2.336 . 0 0 "[ . 1 . 2]" 1
181 1 54 LEU QB 1 55 LEU H 4.030 . 4.030 2.937 2.510 3.404 . 0 0 "[ . 1 . 2]" 1
182 1 54 LEU MD1 1 65 THR HA 4.790 . 4.790 2.964 2.243 3.599 . 0 0 "[ . 1 . 2]" 1
183 1 54 LEU MD1 1 65 THR MG 4.000 . 4.000 2.010 1.760 2.466 . 0 0 "[ . 1 . 2]" 1
184 1 54 LEU MD1 1 68 LEU MD1 4.350 . 4.350 3.426 2.035 4.408 0.058 4 0 "[ . 1 . 2]" 1
185 1 54 LEU MD1 1 72 LEU MD1 3.870 . 3.870 2.332 1.831 3.281 . 0 0 "[ . 1 . 2]" 1
186 1 54 LEU MD1 1 75 ILE MG 4.840 . 4.840 3.477 2.145 4.869 0.029 3 0 "[ . 1 . 2]" 1
187 1 54 LEU MD1 1 76 PRO HD2 4.860 . 4.860 3.031 1.912 4.475 . 0 0 "[ . 1 . 2]" 1
188 1 54 LEU MD1 1 76 PRO QD 4.220 . 4.220 2.814 1.896 4.174 . 0 0 "[ . 1 . 2]" 1
189 1 54 LEU MD1 1 76 PRO HD3 4.860 . 4.860 3.535 2.584 4.993 0.133 4 0 "[ . 1 . 2]" 1
190 1 54 LEU MD2 1 65 THR MG 4.200 . 4.200 2.862 2.121 3.539 . 0 0 "[ . 1 . 2]" 1
191 1 54 LEU MD2 1 72 LEU MD1 4.680 . 4.680 3.495 1.965 4.689 0.009 7 0 "[ . 1 . 2]" 1
192 1 54 LEU MD2 1 75 ILE HA 4.750 . 4.750 3.291 2.303 4.621 . 0 0 "[ . 1 . 2]" 1
193 1 54 LEU MD2 1 75 ILE MD 4.650 . 4.650 3.652 2.041 4.713 0.063 6 0 "[ . 1 . 2]" 1
194 1 54 LEU MD2 1 75 ILE MG 4.000 . 4.000 2.308 1.790 3.738 . 0 0 "[ . 1 . 2]" 1
195 1 54 LEU MD2 1 76 PRO HD2 4.220 . 4.220 2.326 1.897 3.270 . 0 0 "[ . 1 . 2]" 1
196 1 54 LEU MD2 1 76 PRO HD3 4.220 . 4.220 3.480 2.610 4.333 0.113 10 0 "[ . 1 . 2]" 1
197 1 54 LEU MD2 1 76 PRO QG 4.770 . 4.770 2.959 2.085 4.764 . 0 0 "[ . 1 . 2]" 1
198 1 55 LEU H 1 55 LEU QB 3.560 . 3.560 2.411 2.276 2.542 . 0 0 "[ . 1 . 2]" 1
199 1 55 LEU HA 1 55 LEU MD1 4.490 . 4.490 2.833 1.964 3.440 . 0 0 "[ . 1 . 2]" 1
200 1 55 LEU HA 1 55 LEU MD2 4.700 . 4.700 2.216 1.969 3.947 . 0 0 "[ . 1 . 2]" 1
201 1 55 LEU MD1 1 56 CYS HA 4.670 . 4.670 4.167 3.802 4.927 0.257 19 0 "[ . 1 . 2]" 1
202 1 55 LEU MD2 1 62 SER HA 4.750 . 4.750 3.055 2.396 4.950 0.200 17 0 "[ . 1 . 2]" 1
203 1 55 LEU MD2 1 62 SER QB 4.690 . 4.690 3.087 1.967 4.122 . 0 0 "[ . 1 . 2]" 1
204 1 56 CYS CB 3 1 ZN ZN 3.570 . 3.570 3.552 2.882 5.174 1.604 13 3 "[- * 1 + . 2]" 1
205 1 56 CYS H 1 56 CYS QB 3.870 . 3.870 2.278 2.224 2.391 . 0 0 "[ . 1 . 2]" 1
206 1 56 CYS QB 1 59 CYS H 4.230 . 4.230 3.519 2.401 3.914 . 0 0 "[ . 1 . 2]" 1
207 1 56 CYS QB 1 60 ASP H 4.420 . 4.420 3.964 2.753 4.640 0.220 19 0 "[ . 1 . 2]" 1
208 1 56 CYS QB 1 61 ASP H 4.220 . 4.220 2.853 1.777 3.789 . 0 0 "[ . 1 . 2]" 1
209 1 56 CYS QB 1 81 LEU MD2 4.960 . 4.960 4.399 3.362 5.008 0.048 14 0 "[ . 1 . 2]" 1
210 1 56 CYS QB 1 82 CYS H 4.300 . 4.300 2.961 2.308 3.732 . 0 0 "[ . 1 . 2]" 1
211 1 56 CYS QB 1 82 CYS QB 3.900 . 3.900 2.551 2.056 4.016 0.116 11 0 "[ . 1 . 2]" 1
212 1 56 CYS HB2 1 59 CYS H 5.120 . 5.120 4.986 3.570 5.518 0.398 6 0 "[ . 1 . 2]" 1
213 1 56 CYS HB3 1 59 CYS H 5.120 . 5.120 3.598 2.440 4.015 . 0 0 "[ . 1 . 2]" 1
214 1 56 CYS SG 1 59 CYS SG 3.990 . 3.990 3.197 2.747 4.085 0.095 6 0 "[ . 1 . 2]" 1
215 1 56 CYS SG 1 82 CYS SG 3.990 . 3.990 3.005 2.802 3.303 . 0 0 "[ . 1 . 2]" 1
216 1 56 CYS SG 1 85 CYS SG 3.990 . 3.990 3.166 2.689 4.161 0.171 1 0 "[ . 1 . 2]" 1
217 1 56 CYS SG 3 1 ZN ZN 2.420 . 2.420 2.230 1.884 3.507 1.087 13 2 "[ - 1 + . 2]" 1
218 1 57 ASP H 1 57 ASP HB2 4.030 . 4.030 2.541 2.401 2.703 . 0 0 "[ . 1 . 2]" 1
219 1 57 ASP H 1 57 ASP QB 3.540 . 3.540 2.276 2.171 2.588 . 0 0 "[ . 1 . 2]" 1
220 1 57 ASP H 1 57 ASP HB3 4.030 . 4.030 2.658 2.355 3.621 . 0 0 "[ . 1 . 2]" 1
221 1 57 ASP H 1 58 GLY H 4.370 . 4.370 2.888 2.450 4.288 . 0 0 "[ . 1 . 2]" 1
222 1 57 ASP H 1 81 LEU HA 4.870 . 4.870 3.433 3.013 4.100 . 0 0 "[ . 1 . 2]" 1
223 1 57 ASP H 1 81 LEU MD2 4.380 . 4.380 2.743 2.144 3.453 . 0 0 "[ . 1 . 2]" 1
224 1 57 ASP QB 1 81 LEU MD2 4.040 . 4.040 2.353 1.827 3.300 . 0 0 "[ . 1 . 2]" 1
225 1 57 ASP HB2 1 81 LEU MD2 4.700 . 4.700 3.476 1.976 4.516 . 0 0 "[ . 1 . 2]" 1
226 1 57 ASP HB3 1 81 LEU MD2 4.700 . 4.700 2.602 1.838 3.490 . 0 0 "[ . 1 . 2]" 1
227 1 58 GLY H 1 59 CYS H 3.810 . 3.810 2.801 2.098 3.909 0.099 6 0 "[ . 1 . 2]" 1
228 1 58 GLY H 1 81 LEU MD2 4.200 . 4.200 2.570 1.985 4.230 0.030 2 0 "[ . 1 . 2]" 1
229 1 58 GLY QA 1 81 LEU MD2 4.010 . 4.010 2.793 2.128 3.365 . 0 0 "[ . 1 . 2]" 1
230 1 58 GLY HA2 1 81 LEU MD2 4.600 . 4.600 3.912 2.966 4.612 0.012 6 0 "[ . 1 . 2]" 1
231 1 58 GLY HA3 1 81 LEU MD2 4.600 . 4.600 2.864 2.151 3.458 . 0 0 "[ . 1 . 2]" 1
232 1 59 CYS CB 3 1 ZN ZN 3.570 . 3.570 3.227 2.680 3.794 0.224 11 0 "[ . 1 . 2]" 1
233 1 59 CYS QB 1 60 ASP H 4.260 . 4.260 2.391 1.727 3.938 . 0 0 "[ . 1 . 2]" 1
234 1 59 CYS HB2 1 60 ASP H 4.910 . 4.910 2.782 1.818 4.292 . 0 0 "[ . 1 . 2]" 1
235 1 59 CYS HB3 1 60 ASP H 4.910 . 4.910 3.270 1.737 4.580 . 0 0 "[ . 1 . 2]" 1
236 1 59 CYS SG 1 82 CYS SG 3.990 . 3.990 3.256 2.800 4.111 0.121 2 0 "[ . 1 . 2]" 1
237 1 59 CYS SG 1 85 CYS SG 3.990 . 3.990 3.186 2.742 3.753 . 0 0 "[ . 1 . 2]" 1
238 1 59 CYS SG 3 1 ZN ZN 2.420 . 2.420 1.906 1.824 2.069 . 0 0 "[ . 1 . 2]" 1
239 1 60 ASP H 1 60 ASP QB 3.840 . 3.840 2.722 2.204 3.405 . 0 0 "[ . 1 . 2]" 1
240 1 60 ASP H 1 61 ASP H 4.430 . 4.430 2.900 1.971 4.433 0.003 6 0 "[ . 1 . 2]" 1
241 1 60 ASP QB 1 61 ASP H 4.690 . 4.690 3.671 2.974 4.113 . 0 0 "[ . 1 . 2]" 1
242 1 61 ASP H 1 61 ASP HB2 4.220 . 4.220 2.895 2.172 4.112 . 0 0 "[ . 1 . 2]" 1
243 1 61 ASP HA 1 62 SER H 3.700 . 3.700 2.266 2.166 2.419 . 0 0 "[ . 1 . 2]" 1
244 1 61 ASP HB2 1 62 SER H 5.110 . 5.110 3.953 2.518 4.442 . 0 0 "[ . 1 . 2]" 1
245 1 61 ASP HB2 1 63 TYR QE 3.290 . 3.290 3.074 2.028 3.573 0.283 17 0 "[ . 1 . 2]" 1
246 1 61 ASP HB3 1 62 SER H 4.290 . 4.290 3.418 2.483 4.017 . 0 0 "[ . 1 . 2]" 1
247 1 61 ASP HB3 1 63 TYR QE 3.200 . 3.200 2.216 1.737 3.477 0.277 4 0 "[ . 1 . 2]" 1
248 1 62 SER HA 1 63 TYR H 3.510 . 3.510 2.173 2.114 2.271 . 0 0 "[ . 1 . 2]" 1
249 1 62 SER HA 1 63 TYR QD 4.010 . 4.010 3.716 3.136 4.091 0.081 3 0 "[ . 1 . 2]" 1
250 1 62 SER QB 1 63 TYR H 4.590 . 4.590 3.261 2.886 3.800 . 0 0 "[ . 1 . 2]" 1
251 1 63 TYR H 1 63 TYR QB 3.850 . 3.850 2.686 2.516 2.837 . 0 0 "[ . 1 . 2]" 1
252 1 63 TYR H 1 63 TYR QD 4.800 . 4.800 3.153 2.673 3.602 . 0 0 "[ . 1 . 2]" 1
253 1 63 TYR HA 1 63 TYR QD 4.190 . 4.190 3.007 2.754 3.266 . 0 0 "[ . 1 . 2]" 1
254 1 63 TYR QB 1 68 LEU MD2 4.610 . 4.610 2.738 2.184 3.530 . 0 0 "[ . 1 . 2]" 1
255 1 63 TYR QB 1 80 TRP HH2 3.640 . 3.640 2.661 1.841 3.370 . 0 0 "[ . 1 . 2]" 1
256 1 63 TYR HB2 1 80 TRP HH2 4.190 . 4.190 2.746 1.850 3.617 . 0 0 "[ . 1 . 2]" 1
257 1 63 TYR HB3 1 80 TRP HH2 4.190 . 4.190 3.782 3.323 4.203 0.013 8 0 "[ . 1 . 2]" 1
258 1 63 TYR QD 1 68 LEU MD2 3.550 . 3.550 2.783 2.184 3.383 . 0 0 "[ . 1 . 2]" 1
259 1 63 TYR QD 1 68 LEU HG 3.840 . 3.840 3.732 2.188 3.962 0.122 14 0 "[ . 1 . 2]" 1
260 1 63 TYR QD 1 80 TRP HH2 3.780 . 3.780 2.554 1.551 3.789 0.009 16 0 "[ . 1 . 2]" 1
261 1 63 TYR QD 1 80 TRP HZ3 3.720 . 3.720 2.517 1.901 3.259 . 0 0 "[ . 1 . 2]" 1
262 1 63 TYR QE 1 68 LEU MD2 4.180 . 4.180 3.626 3.169 4.040 . 0 0 "[ . 1 . 2]" 1
263 1 63 TYR QE 1 82 CYS HB2 5.780 . 5.780 3.439 2.145 4.465 . 0 0 "[ . 1 . 2]" 1
264 1 63 TYR QE 1 82 CYS QB 5.000 . 5.000 2.917 2.062 3.928 . 0 0 "[ . 1 . 2]" 1
265 1 63 TYR QE 1 82 CYS HB3 5.780 . 5.780 3.209 2.368 4.358 . 0 0 "[ . 1 . 2]" 1
266 1 64 HIS H 1 67 CYS QB 4.740 . 4.740 2.573 2.023 4.197 . 0 0 "[ . 1 . 2]" 1
267 1 64 HIS H 1 68 LEU HG 5.130 . 5.130 4.529 3.968 5.230 0.100 12 0 "[ . 1 . 2]" 1
268 1 64 HIS HA 1 64 HIS HD2 4.020 . 4.020 2.681 2.384 2.856 . 0 0 "[ . 1 . 2]" 1
269 1 64 HIS HA 1 65 THR H 3.720 . 3.720 2.310 2.217 2.448 . 0 0 "[ . 1 . 2]" 1
270 1 64 HIS QB 1 67 CYS H 3.960 . 3.960 2.591 2.141 3.710 . 0 0 "[ . 1 . 2]" 1
271 1 64 HIS QB 1 67 CYS QB 4.410 . 4.410 2.586 2.151 3.149 . 0 0 "[ . 1 . 2]" 1
272 1 64 HIS HB2 1 66 PHE H 4.110 . 4.110 3.487 3.024 3.933 . 0 0 "[ . 1 . 2]" 1
273 1 64 HIS HB2 1 67 CYS H 4.700 . 4.700 2.697 2.232 3.898 . 0 0 "[ . 1 . 2]" 1
274 1 64 HIS HB3 1 66 PHE H 4.110 . 4.110 2.679 2.264 3.122 . 0 0 "[ . 1 . 2]" 1
275 1 64 HIS HB3 1 67 CYS H 4.700 . 4.700 3.386 2.703 4.668 . 0 0 "[ . 1 . 2]" 1
276 1 64 HIS ND1 1 67 CYS SG 3.990 . 3.990 3.115 2.880 3.479 . 0 0 "[ . 1 . 2]" 1
277 1 64 HIS ND1 2 1 ZN ZN 2.420 . 2.420 1.839 1.764 1.934 . 0 0 "[ . 1 . 2]" 1
278 1 65 THR H 1 65 THR MG 3.850 . 3.850 2.269 2.102 2.514 . 0 0 "[ . 1 . 2]" 1
279 1 65 THR H 1 66 PHE H 4.350 . 4.350 2.760 2.617 2.912 . 0 0 "[ . 1 . 2]" 1
280 1 65 THR HA 1 67 CYS H 5.340 . 5.340 4.271 3.934 4.599 . 0 0 "[ . 1 . 2]" 1
281 1 65 THR HA 1 68 LEU MD1 4.060 . 4.060 3.289 2.173 4.082 0.022 16 0 "[ . 1 . 2]" 1
282 1 65 THR HA 1 72 LEU HB2 4.740 . 4.740 2.630 2.252 3.324 . 0 0 "[ . 1 . 2]" 1
283 1 65 THR HA 1 72 LEU MD1 4.900 . 4.900 2.692 1.835 3.500 . 0 0 "[ . 1 . 2]" 1
284 1 65 THR HA 1 72 LEU MD2 4.960 . 4.960 4.676 4.111 5.027 0.067 2 0 "[ . 1 . 2]" 1
285 1 65 THR HB 1 66 PHE H 4.800 . 4.800 3.451 3.240 3.764 . 0 0 "[ . 1 . 2]" 1
286 1 65 THR HB 1 72 LEU H 4.320 . 4.320 3.335 2.463 4.188 . 0 0 "[ . 1 . 2]" 1
287 1 65 THR HB 1 72 LEU HB2 4.410 . 4.410 2.470 2.009 3.425 . 0 0 "[ . 1 . 2]" 1
288 1 65 THR HB 1 72 LEU HB3 4.950 . 4.950 3.916 3.335 4.653 . 0 0 "[ . 1 . 2]" 1
289 1 65 THR HB 1 72 LEU MD1 5.070 . 5.070 4.051 3.464 5.046 . 0 0 "[ . 1 . 2]" 1
290 1 65 THR MG 1 66 PHE H 4.840 . 4.840 3.920 3.772 4.010 . 0 0 "[ . 1 . 2]" 1
291 1 65 THR MG 1 75 ILE HA 5.370 . 5.370 3.078 2.067 4.731 . 0 0 "[ . 1 . 2]" 1
292 1 65 THR MG 1 75 ILE MG 4.770 . 4.770 3.379 1.972 4.742 . 0 0 "[ . 1 . 2]" 1
293 1 66 PHE H 1 66 PHE QD 3.890 . 3.890 2.357 2.023 2.679 . 0 0 "[ . 1 . 2]" 1
294 1 66 PHE H 1 67 CYS H 3.570 . 3.570 2.739 2.508 3.648 0.078 12 0 "[ . 1 . 2]" 1
295 1 66 PHE HA 1 71 PRO HB2 4.250 . 4.250 2.963 2.297 4.017 . 0 0 "[ . 1 . 2]" 1
296 1 66 PHE HA 1 71 PRO HB3 4.250 . 4.250 2.290 1.691 2.893 . 0 0 "[ . 1 . 2]" 1
297 1 66 PHE QB 1 67 CYS H 4.650 . 4.650 3.792 2.671 4.135 . 0 0 "[ . 1 . 2]" 1
298 1 67 CYS CB 2 1 ZN ZN 3.570 . 3.570 3.436 2.861 3.657 0.087 12 0 "[ . 1 . 2]" 1
299 1 67 CYS H 1 67 CYS QB 3.700 . 3.700 2.466 2.355 2.783 . 0 0 "[ . 1 . 2]" 1
300 1 67 CYS H 1 68 LEU H 3.460 . 3.460 2.415 1.635 2.671 . 0 0 "[ . 1 . 2]" 1
301 1 67 CYS QB 1 68 LEU HG 4.610 . 4.610 3.375 2.894 4.815 0.205 11 0 "[ . 1 . 2]" 1
302 1 67 CYS HB2 1 68 LEU H 5.020 . 5.020 3.095 2.290 4.487 . 0 0 "[ . 1 . 2]" 1
303 1 67 CYS HB3 1 68 LEU H 5.020 . 5.020 3.905 3.254 4.488 . 0 0 "[ . 1 . 2]" 1
304 1 67 CYS SG 2 1 ZN ZN 2.420 . 2.420 1.880 1.823 1.949 . 0 0 "[ . 1 . 2]" 1
305 1 68 LEU H 1 68 LEU QB 3.800 . 3.800 2.432 2.288 2.652 . 0 0 "[ . 1 . 2]" 1
306 1 68 LEU H 1 68 LEU MD1 4.390 . 4.390 3.494 1.769 4.036 . 0 0 "[ . 1 . 2]" 1
307 1 68 LEU H 1 68 LEU MD2 4.530 . 4.530 3.716 3.155 4.396 . 0 0 "[ . 1 . 2]" 1
308 1 68 LEU H 1 68 LEU HG 3.400 . 3.400 2.648 2.234 3.345 . 0 0 "[ . 1 . 2]" 1
309 1 68 LEU HA 1 68 LEU MD2 3.920 . 3.920 2.278 2.041 3.563 . 0 0 "[ . 1 . 2]" 1
310 1 68 LEU HA 1 69 LEU H 3.160 . 3.160 2.350 2.206 2.764 . 0 0 "[ . 1 . 2]" 1
311 1 68 LEU QB 1 69 LEU H 4.410 . 4.410 2.794 2.115 3.960 . 0 0 "[ . 1 . 2]" 1
312 1 68 LEU MD1 1 80 TRP HH2 4.070 . 4.070 2.886 2.200 3.333 . 0 0 "[ . 1 . 2]" 1
313 1 68 LEU MD1 1 80 TRP HZ2 3.270 . 3.270 2.248 1.602 3.216 . 0 0 "[ . 1 . 2]" 1
314 1 68 LEU MD2 1 69 LEU H 4.460 . 4.460 3.622 3.243 4.534 0.074 19 0 "[ . 1 . 2]" 1
315 1 68 LEU MD2 1 80 TRP HH2 4.430 . 4.430 3.248 2.161 4.351 . 0 0 "[ . 1 . 2]" 1
316 1 68 LEU MD2 1 80 TRP HZ2 4.020 . 4.020 3.300 2.033 4.106 0.086 7 0 "[ . 1 . 2]" 1
317 1 68 LEU MD2 1 82 CYS HA 5.450 . 5.450 4.646 3.200 5.199 . 0 0 "[ . 1 . 2]" 1
318 1 68 LEU MD2 1 83 PRO HD2 4.960 . 4.960 3.555 2.561 4.632 . 0 0 "[ . 1 . 2]" 1
319 1 68 LEU MD2 1 83 PRO QD 4.250 . 4.250 3.173 2.332 3.674 . 0 0 "[ . 1 . 2]" 1
320 1 68 LEU MD2 1 83 PRO HD3 4.960 . 4.960 3.664 2.683 4.239 . 0 0 "[ . 1 . 2]" 1
321 1 68 LEU MD2 1 83 PRO HG2 4.940 . 4.940 3.533 2.501 4.367 . 0 0 "[ . 1 . 2]" 1
322 1 68 LEU MD2 1 83 PRO QG 4.250 . 4.250 3.224 2.422 4.022 . 0 0 "[ . 1 . 2]" 1
323 1 68 LEU MD2 1 83 PRO HG3 4.940 . 4.940 3.970 3.225 4.991 0.051 19 0 "[ . 1 . 2]" 1
324 1 69 LEU H 1 69 LEU HB2 4.400 . 4.400 3.069 2.518 3.884 . 0 0 "[ . 1 . 2]" 1
325 1 69 LEU H 1 69 LEU HB3 4.400 . 4.400 3.532 2.638 3.839 . 0 0 "[ . 1 . 2]" 1
326 1 69 LEU H 1 69 LEU HG 4.350 . 4.350 3.281 1.996 4.453 0.103 3 0 "[ . 1 . 2]" 1
327 1 69 LEU HA 1 69 LEU MD2 4.130 . 4.130 3.323 1.978 4.113 . 0 0 "[ . 1 . 2]" 1
328 1 69 LEU HA 1 70 PRO HA 3.300 . 3.300 2.142 1.901 2.390 . 0 0 "[ . 1 . 2]" 1
329 1 69 LEU HA 1 70 PRO QB 4.710 . 4.710 3.977 3.813 4.091 . 0 0 "[ . 1 . 2]" 1
330 1 69 LEU HA 1 71 PRO QD 4.230 . 4.230 2.445 2.149 2.822 . 0 0 "[ . 1 . 2]" 1
331 1 69 LEU QB 1 70 PRO HA 4.710 . 4.710 3.179 2.675 3.958 . 0 0 "[ . 1 . 2]" 1
332 1 69 LEU HB2 1 70 PRO HA 5.620 . 5.620 3.991 2.747 4.635 . 0 0 "[ . 1 . 2]" 1
333 1 69 LEU HB3 1 70 PRO HA 5.620 . 5.620 3.590 3.203 4.659 . 0 0 "[ . 1 . 2]" 1
334 1 69 LEU MD1 1 70 PRO HA 4.850 . 4.850 4.575 1.935 5.063 0.213 16 0 "[ . 1 . 2]" 1
335 1 69 LEU MD2 1 70 PRO HA 4.890 . 4.890 4.272 2.895 5.084 0.194 12 0 "[ . 1 . 2]" 1
336 1 69 LEU MD2 1 71 PRO QD 4.770 . 4.770 3.857 1.929 4.934 0.164 12 0 "[ . 1 . 2]" 1
337 1 69 LEU HG 1 70 PRO HA 5.760 . 5.760 4.674 3.536 5.491 . 0 0 "[ . 1 . 2]" 1
338 1 70 PRO HA 1 71 PRO QD 3.330 . 3.330 2.049 1.901 2.151 . 0 0 "[ . 1 . 2]" 1
339 1 70 PRO QB 1 71 PRO QD 3.580 . 3.580 2.835 2.553 3.189 . 0 0 "[ . 1 . 2]" 1
340 1 70 PRO HB2 1 71 PRO QD 4.130 . 4.130 3.167 2.650 3.682 . 0 0 "[ . 1 . 2]" 1
341 1 70 PRO HB3 1 71 PRO QD 4.130 . 4.130 3.314 2.896 3.724 . 0 0 "[ . 1 . 2]" 1
342 1 71 PRO HA 1 72 LEU H 3.360 . 3.360 2.201 2.137 2.318 . 0 0 "[ . 1 . 2]" 1
343 1 71 PRO HA 1 72 LEU HG 3.750 . 3.750 3.754 3.568 3.863 0.113 20 0 "[ . 1 . 2]" 1
344 1 71 PRO QB 1 72 LEU H 4.150 . 4.150 3.231 2.754 3.683 . 0 0 "[ . 1 . 2]" 1
345 1 71 PRO HB2 1 72 LEU H 4.800 . 4.800 3.566 2.848 4.086 . 0 0 "[ . 1 . 2]" 1
346 1 71 PRO HB3 1 72 LEU H 4.800 . 4.800 3.792 3.193 4.244 . 0 0 "[ . 1 . 2]" 1
347 1 72 LEU H 1 72 LEU HB2 3.820 . 3.820 2.558 2.496 2.633 . 0 0 "[ . 1 . 2]" 1
348 1 72 LEU H 1 72 LEU MD2 4.380 . 4.380 3.231 3.052 3.430 . 0 0 "[ . 1 . 2]" 1
349 1 72 LEU H 1 72 LEU HG 3.990 . 3.990 2.277 1.933 2.565 . 0 0 "[ . 1 . 2]" 1
350 1 72 LEU HA 1 72 LEU MD2 3.990 . 3.990 2.173 2.084 2.272 . 0 0 "[ . 1 . 2]" 1
351 1 72 LEU HB3 1 74 SER H 4.220 . 4.220 3.576 2.699 4.343 0.123 4 0 "[ . 1 . 2]" 1
352 1 72 LEU MD1 1 76 PRO HD2 5.010 . 5.010 3.531 2.252 4.756 . 0 0 "[ . 1 . 2]" 1
353 1 72 LEU MD1 1 76 PRO QD 4.360 . 4.360 2.723 2.111 3.810 . 0 0 "[ . 1 . 2]" 1
354 1 72 LEU MD1 1 76 PRO HD3 5.010 . 5.010 2.879 2.221 4.010 . 0 0 "[ . 1 . 2]" 1
355 1 72 LEU MD1 1 76 PRO QG 4.760 . 4.760 2.942 2.112 4.389 . 0 0 "[ . 1 . 2]" 1
356 1 72 LEU MD1 1 80 TRP HD1 3.860 . 3.860 3.415 2.912 3.895 0.035 7 0 "[ . 1 . 2]" 1
357 1 72 LEU MD1 1 80 TRP HE1 4.110 . 4.110 2.585 1.859 3.473 . 0 0 "[ . 1 . 2]" 1
358 1 72 LEU MD2 1 80 TRP HE1 4.210 . 4.210 3.635 2.022 4.275 0.065 14 0 "[ . 1 . 2]" 1
359 1 73 THR H 1 74 SER H 4.270 . 4.270 2.595 2.494 2.791 . 0 0 "[ . 1 . 2]" 1
360 1 74 SER HA 1 75 ILE H 3.320 . 3.320 2.231 2.090 2.533 . 0 0 "[ . 1 . 2]" 1
361 1 74 SER QB 1 75 ILE H 3.580 . 3.580 3.079 2.272 3.643 0.063 19 0 "[ . 1 . 2]" 1
362 1 74 SER QB 1 75 ILE QG 4.750 . 4.750 4.748 3.986 5.005 0.255 19 0 "[ . 1 . 2]" 1
363 1 74 SER HB2 1 75 ILE H 4.090 . 4.090 3.777 2.617 4.357 0.267 11 0 "[ . 1 . 2]" 1
364 1 74 SER HB3 1 75 ILE H 4.090 . 4.090 3.481 2.301 4.313 0.223 10 0 "[ . 1 . 2]" 1
365 1 75 ILE H 1 75 ILE HB 3.440 . 3.440 2.541 2.389 2.626 . 0 0 "[ . 1 . 2]" 1
366 1 75 ILE H 1 75 ILE MD 4.800 . 4.800 3.574 3.123 3.822 . 0 0 "[ . 1 . 2]" 1
367 1 75 ILE H 1 75 ILE HG12 4.050 . 4.050 3.080 2.037 3.697 . 0 0 "[ . 1 . 2]" 1
368 1 75 ILE H 1 75 ILE QG 3.550 . 3.550 2.212 2.025 2.480 . 0 0 "[ . 1 . 2]" 1
369 1 75 ILE H 1 75 ILE HG13 4.050 . 4.050 2.674 2.080 3.686 . 0 0 "[ . 1 . 2]" 1
370 1 75 ILE H 1 75 ILE MG 4.580 . 4.580 3.823 3.777 3.860 . 0 0 "[ . 1 . 2]" 1
371 1 75 ILE HA 1 75 ILE MD 4.200 . 4.200 3.373 2.073 3.924 . 0 0 "[ . 1 . 2]" 1
372 1 75 ILE HA 1 76 PRO HD2 3.520 . 3.520 2.327 2.064 2.911 . 0 0 "[ . 1 . 2]" 1
373 1 75 ILE HA 1 76 PRO QD 2.990 . 2.990 2.032 1.845 2.126 . 0 0 "[ . 1 . 2]" 1
374 1 75 ILE HA 1 76 PRO HD3 3.520 . 3.520 2.356 1.866 2.672 . 0 0 "[ . 1 . 2]" 1
375 1 75 ILE MD 1 76 PRO QD 5.110 . 5.110 4.290 2.955 5.033 . 0 0 "[ . 1 . 2]" 1
376 1 75 ILE MG 1 76 PRO HD2 4.230 . 4.230 2.618 2.277 3.094 . 0 0 "[ . 1 . 2]" 1
377 1 75 ILE MG 1 76 PRO QD 3.620 . 3.620 2.561 2.239 2.983 . 0 0 "[ . 1 . 2]" 1
378 1 75 ILE MG 1 76 PRO HD3 4.230 . 4.230 3.724 3.284 4.001 . 0 0 "[ . 1 . 2]" 1
379 1 76 PRO HA 1 77 LYS H 3.340 . 3.340 2.397 2.120 3.361 0.021 15 0 "[ . 1 . 2]" 1
380 1 76 PRO QB 1 78 GLY H 5.220 . 5.220 4.244 2.987 5.337 0.117 6 0 "[ . 1 . 2]" 1
381 1 76 PRO QG 1 78 GLY H 5.780 . 5.780 4.811 2.893 6.038 0.258 19 0 "[ . 1 . 2]" 1
382 1 76 PRO QG 1 80 TRP H 5.390 . 5.390 4.994 3.920 5.493 0.103 11 0 "[ . 1 . 2]" 1
383 1 76 PRO QG 1 80 TRP QB 4.480 . 4.480 2.346 1.950 2.852 . 0 0 "[ . 1 . 2]" 1
384 1 76 PRO QG 1 80 TRP HD1 3.540 . 3.540 2.301 1.771 3.177 . 0 0 "[ . 1 . 2]" 1
385 1 77 LYS H 1 77 LYS QB 3.800 . 3.800 2.716 2.181 3.470 . 0 0 "[ . 1 . 2]" 1
386 1 77 LYS H 1 78 GLY H 4.320 . 4.320 3.724 2.316 4.450 0.130 6 0 "[ . 1 . 2]" 1
387 1 77 LYS QB 1 78 GLY H 4.560 . 4.560 3.179 2.044 4.097 . 0 0 "[ . 1 . 2]" 1
388 1 78 GLY QA 1 79 GLU H 3.160 . 3.160 2.411 2.149 2.884 . 0 0 "[ . 1 . 2]" 1
389 1 79 GLU H 1 79 GLU QB 3.870 . 3.870 2.528 2.200 3.399 . 0 0 "[ . 1 . 2]" 1
390 1 79 GLU H 1 79 GLU HG2 5.040 . 5.040 3.632 2.023 4.630 . 0 0 "[ . 1 . 2]" 1
391 1 79 GLU H 1 79 GLU HG3 5.040 . 5.040 3.409 2.193 4.581 . 0 0 "[ . 1 . 2]" 1
392 1 79 GLU HA 1 80 TRP H 3.340 . 3.340 2.286 2.095 2.752 . 0 0 "[ . 1 . 2]" 1
393 1 79 GLU QG 1 80 TRP H 4.870 . 4.870 4.025 2.294 4.716 . 0 0 "[ . 1 . 2]" 1
394 1 80 TRP H 1 80 TRP HE3 3.990 . 3.990 4.139 4.031 4.253 0.263 20 0 "[ . 1 . 2]" 1
395 1 80 TRP HA 1 80 TRP HD1 3.510 . 3.510 3.135 2.908 3.341 . 0 0 "[ . 1 . 2]" 1
396 1 80 TRP HA 1 81 LEU H 3.300 . 3.300 2.211 2.123 2.340 . 0 0 "[ . 1 . 2]" 1
397 1 80 TRP QB 1 80 TRP HD1 3.330 . 3.330 2.739 2.660 2.860 . 0 0 "[ . 1 . 2]" 1
398 1 80 TRP QB 1 80 TRP HE3 3.490 . 3.490 2.407 2.294 2.530 . 0 0 "[ . 1 . 2]" 1
399 1 80 TRP HD1 1 81 LEU H 3.890 . 3.890 3.500 2.890 3.907 0.017 18 0 "[ . 1 . 2]" 1
400 1 80 TRP HH2 1 82 CYS HA 3.940 . 3.940 3.090 2.499 3.799 . 0 0 "[ . 1 . 2]" 1
401 1 80 TRP HH2 1 82 CYS QB 4.050 . 4.050 3.006 2.486 4.059 0.009 16 0 "[ . 1 . 2]" 1
402 1 80 TRP HZ2 1 82 CYS HA 3.780 . 3.780 2.947 2.464 3.814 0.034 16 0 "[ . 1 . 2]" 1
403 1 80 TRP HZ2 1 83 PRO QD 4.010 . 4.010 2.689 1.916 3.272 . 0 0 "[ . 1 . 2]" 1
404 1 81 LEU H 1 81 LEU HB2 4.170 . 4.170 2.546 2.416 2.639 . 0 0 "[ . 1 . 2]" 1
405 1 81 LEU H 1 81 LEU QB 3.580 . 3.580 2.505 2.381 2.591 . 0 0 "[ . 1 . 2]" 1
406 1 81 LEU H 1 81 LEU HB3 4.170 . 4.170 3.716 3.609 3.783 . 0 0 "[ . 1 . 2]" 1
407 1 81 LEU H 1 81 LEU MD1 5.020 . 5.020 4.053 3.783 4.245 . 0 0 "[ . 1 . 2]" 1
408 1 81 LEU H 1 81 LEU MD2 5.400 . 5.400 3.710 3.465 3.970 . 0 0 "[ . 1 . 2]" 1
409 1 81 LEU H 1 81 LEU HG 4.350 . 4.350 2.953 2.534 3.308 . 0 0 "[ . 1 . 2]" 1
410 1 81 LEU HA 1 81 LEU MD2 3.810 . 3.810 2.069 2.002 2.155 . 0 0 "[ . 1 . 2]" 1
411 1 81 LEU HA 1 82 CYS H 3.440 . 3.440 2.179 2.110 2.267 . 0 0 "[ . 1 . 2]" 1
412 1 81 LEU QB 1 82 CYS H 4.280 . 4.280 3.115 2.888 3.410 . 0 0 "[ . 1 . 2]" 1
413 1 81 LEU QB 1 85 CYS QB 4.630 . 4.630 2.278 1.758 3.219 . 0 0 "[ . 1 . 2]" 1
414 1 81 LEU QB 1 86 VAL MG2 4.210 . 4.210 2.705 2.144 3.396 . 0 0 "[ . 1 . 2]" 1
415 1 81 LEU MD1 1 85 CYS QB 4.650 . 4.650 3.076 2.401 4.182 . 0 0 "[ . 1 . 2]" 1
416 1 81 LEU MD1 1 86 VAL HA 4.840 . 4.840 4.076 2.930 4.930 0.090 6 0 "[ . 1 . 2]" 1
417 1 81 LEU MD2 1 82 CYS H 4.410 . 4.410 3.609 3.360 3.891 . 0 0 "[ . 1 . 2]" 1
418 1 81 LEU MD2 1 85 CYS HB2 4.910 . 4.910 3.415 2.839 3.917 . 0 0 "[ . 1 . 2]" 1
419 1 81 LEU MD2 1 85 CYS QB 4.240 . 4.240 2.854 1.997 3.556 . 0 0 "[ . 1 . 2]" 1
420 1 81 LEU MD2 1 85 CYS HB3 4.910 . 4.910 3.118 2.029 4.107 . 0 0 "[ . 1 . 2]" 1
421 1 82 CYS CB 3 1 ZN ZN 3.570 . 3.570 3.599 2.898 4.763 1.193 13 1 "[ . 1 + . 2]" 1
422 1 82 CYS H 1 82 CYS QB 3.720 . 3.720 2.536 2.464 2.631 . 0 0 "[ . 1 . 2]" 1
423 1 82 CYS H 1 85 CYS QB 4.570 . 4.570 3.195 2.539 3.755 . 0 0 "[ . 1 . 2]" 1
424 1 82 CYS HA 1 83 PRO HD2 4.260 . 4.260 2.701 2.207 3.107 . 0 0 "[ . 1 . 2]" 1
425 1 82 CYS HA 1 83 PRO QD 3.500 . 3.500 2.138 1.992 2.304 . 0 0 "[ . 1 . 2]" 1
426 1 82 CYS HA 1 83 PRO HD3 4.260 . 4.260 2.296 2.037 2.792 . 0 0 "[ . 1 . 2]" 1
427 1 82 CYS HA 1 86 VAL MG2 5.780 . 5.780 4.411 3.855 4.935 . 0 0 "[ . 1 . 2]" 1
428 1 82 CYS QB 1 83 PRO QD 4.550 . 4.550 2.336 2.066 2.686 . 0 0 "[ . 1 . 2]" 1
429 1 82 CYS SG 1 85 CYS SG 3.990 . 3.990 2.954 2.799 3.745 . 0 0 "[ . 1 . 2]" 1
430 1 82 CYS SG 3 1 ZN ZN 2.420 . 2.420 2.060 1.860 3.072 0.652 13 1 "[ . 1 + . 2]" 1
431 1 83 PRO HA 1 86 VAL HB 4.390 . 4.390 2.679 2.327 3.064 . 0 0 "[ . 1 . 2]" 1
432 1 83 PRO HA 1 86 VAL MG1 4.360 . 4.360 3.940 3.649 4.390 0.030 12 0 "[ . 1 . 2]" 1
433 1 83 PRO HA 1 86 VAL MG2 3.710 . 3.710 2.625 2.281 3.147 . 0 0 "[ . 1 . 2]" 1
434 1 84 ARG H 1 84 ARG QB 3.480 . 3.480 2.316 2.165 2.533 . 0 0 "[ . 1 . 2]" 1
435 1 84 ARG H 1 85 CYS H 3.620 . 3.620 2.701 2.550 2.982 . 0 0 "[ . 1 . 2]" 1
436 1 84 ARG HA 1 84 ARG QD 4.560 . 4.560 3.410 2.104 4.315 . 0 0 "[ . 1 . 2]" 1
437 1 84 ARG HA 1 84 ARG HG2 4.390 . 4.390 3.308 2.581 3.895 . 0 0 "[ . 1 . 2]" 1
438 1 84 ARG HA 1 84 ARG QG 3.850 . 3.850 2.674 2.482 3.115 . 0 0 "[ . 1 . 2]" 1
439 1 84 ARG HA 1 84 ARG HG3 4.390 . 4.390 2.962 2.569 3.801 . 0 0 "[ . 1 . 2]" 1
440 1 84 ARG HA 1 87 VAL H 4.880 . 4.880 3.745 3.270 4.332 . 0 0 "[ . 1 . 2]" 1
441 1 84 ARG HA 1 87 VAL MG2 4.290 . 4.290 3.484 2.322 4.440 0.150 12 0 "[ . 1 . 2]" 1
442 1 84 ARG QB 1 85 CYS H 3.910 . 3.910 2.610 2.272 3.003 . 0 0 "[ . 1 . 2]" 1
443 1 84 ARG QB 1 85 CYS HA 4.610 . 4.610 4.141 3.807 4.429 . 0 0 "[ . 1 . 2]" 1
444 1 85 CYS CB 3 1 ZN ZN 3.570 . 3.570 3.547 3.039 5.134 1.564 11 2 "[ . 1+ . -2]" 1
445 1 85 CYS H 1 85 CYS HB2 4.250 . 4.250 2.508 2.399 2.664 . 0 0 "[ . 1 . 2]" 1
446 1 85 CYS H 1 85 CYS QB 3.540 . 3.540 2.464 2.366 2.595 . 0 0 "[ . 1 . 2]" 1
447 1 85 CYS H 1 85 CYS HB3 4.250 . 4.250 3.613 3.537 3.654 . 0 0 "[ . 1 . 2]" 1
448 1 85 CYS H 1 86 VAL H 3.550 . 3.550 2.520 2.352 2.719 . 0 0 "[ . 1 . 2]" 1
449 1 85 CYS H 1 86 VAL MG2 4.830 . 4.830 3.788 3.625 3.937 . 0 0 "[ . 1 . 2]" 1
450 1 85 CYS QB 1 86 VAL H 4.430 . 4.430 2.750 2.433 3.002 . 0 0 "[ . 1 . 2]" 1
451 1 85 CYS QB 1 86 VAL MG2 5.050 . 5.050 3.228 2.645 3.761 . 0 0 "[ . 1 . 2]" 1
452 1 85 CYS SG 3 1 ZN ZN 2.420 . 2.420 2.034 1.811 3.804 1.384 11 1 "[ . 1+ . 2]" 1
453 1 86 VAL H 1 86 VAL HB 3.590 . 3.590 2.570 2.516 2.599 . 0 0 "[ . 1 . 2]" 1
454 1 86 VAL H 1 86 VAL MG1 4.150 . 4.150 3.818 3.787 3.853 . 0 0 "[ . 1 . 2]" 1
455 1 86 VAL H 1 86 VAL MG2 3.440 . 3.440 2.075 1.972 2.209 . 0 0 "[ . 1 . 2]" 1
456 1 86 VAL H 1 87 VAL H 3.780 . 3.780 2.674 2.376 3.113 . 0 0 "[ . 1 . 2]" 1
457 1 86 VAL HA 1 86 VAL MG1 3.680 . 3.680 2.476 2.425 2.553 . 0 0 "[ . 1 . 2]" 1
458 1 86 VAL HA 1 86 VAL MG2 3.600 . 3.600 2.458 2.393 2.519 . 0 0 "[ . 1 . 2]" 1
459 1 86 VAL HA 1 87 VAL H 3.560 . 3.560 3.558 3.501 3.604 0.044 14 0 "[ . 1 . 2]" 1
460 1 86 VAL HB 1 87 VAL H 4.140 . 4.140 2.720 2.350 3.142 . 0 0 "[ . 1 . 2]" 1
461 1 86 VAL MG1 1 87 VAL H 4.430 . 4.430 3.579 3.047 3.938 . 0 0 "[ . 1 . 2]" 1
462 1 86 VAL MG1 1 87 VAL HA 4.820 . 4.820 3.862 3.566 4.662 . 0 0 "[ . 1 . 2]" 1
463 1 86 VAL MG2 1 87 VAL H 4.800 . 4.800 3.873 3.790 4.021 . 0 0 "[ . 1 . 2]" 1
464 1 87 VAL H 1 87 VAL HB 3.750 . 3.750 2.765 2.416 3.734 . 0 0 "[ . 1 . 2]" 1
465 1 87 VAL H 1 87 VAL MG1 4.450 . 4.450 3.817 2.536 4.147 . 0 0 "[ . 1 . 2]" 1
466 1 87 VAL H 1 87 VAL MG2 3.590 . 3.590 2.264 1.997 2.912 . 0 0 "[ . 1 . 2]" 1
467 1 87 VAL H 1 88 GLU H 3.770 . 3.770 2.829 2.359 3.805 0.035 1 0 "[ . 1 . 2]" 1
468 1 87 VAL HA 1 87 VAL MG1 3.710 . 3.710 2.475 2.348 2.629 . 0 0 "[ . 1 . 2]" 1
469 1 87 VAL HA 1 87 VAL MG2 3.690 . 3.690 2.517 2.350 3.263 . 0 0 "[ . 1 . 2]" 1
470 1 87 VAL HA 1 88 GLU H 3.490 . 3.490 3.298 2.293 3.576 0.086 15 0 "[ . 1 . 2]" 1
471 1 87 VAL HB 1 88 GLU H 4.140 . 4.140 3.259 2.447 4.432 0.292 1 0 "[ . 1 . 2]" 1
472 1 87 VAL MG1 1 88 GLU H 4.750 . 4.750 3.756 3.244 4.407 . 0 0 "[ . 1 . 2]" 1
473 1 87 VAL MG1 1 88 GLU HA 5.780 . 5.780 4.241 3.356 5.575 . 0 0 "[ . 1 . 2]" 1
474 1 87 VAL MG2 1 88 GLU H 5.070 . 5.070 3.966 2.702 4.378 . 0 0 "[ . 1 . 2]" 1
475 1 88 GLU H 1 88 GLU HB2 4.020 . 4.020 3.018 2.205 3.779 . 0 0 "[ . 1 . 2]" 1
476 1 88 GLU H 1 88 GLU QB 3.320 . 3.320 2.648 2.134 3.339 0.019 13 0 "[ . 1 . 2]" 1
477 1 88 GLU H 1 88 GLU HB3 4.020 . 4.020 3.354 2.521 4.062 0.042 13 0 "[ . 1 . 2]" 1
478 1 88 GLU H 1 88 GLU HG2 4.370 . 4.370 3.358 1.997 4.769 0.399 20 0 "[ . 1 . 2]" 1
479 1 88 GLU H 1 88 GLU HG3 4.370 . 4.370 3.376 2.231 4.552 0.182 9 0 "[ . 1 . 2]" 1
480 1 88 GLU HA 1 89 GLU H 3.360 . 3.360 2.776 2.121 3.517 0.157 18 0 "[ . 1 . 2]" 1
481 1 88 GLU QB 1 89 GLU H 3.790 . 3.790 2.881 1.830 3.779 . 0 0 "[ . 1 . 2]" 1
482 1 88 GLU QG 1 89 GLU H 5.240 . 5.240 3.645 2.142 4.734 . 0 0 "[ . 1 . 2]" 1
483 1 89 GLU H 1 89 GLU QB 3.870 . 3.870 2.713 2.212 3.460 . 0 0 "[ . 1 . 2]" 1
484 1 89 GLU HA 1 90 VAL MG2 5.780 . 5.780 4.465 3.549 5.706 . 0 0 "[ . 1 . 2]" 1
485 1 89 GLU QB 1 90 VAL H 4.500 . 4.500 3.139 1.981 3.974 . 0 0 "[ . 1 . 2]" 1
486 1 90 VAL H 1 90 VAL HB 3.840 . 3.840 3.004 2.562 3.774 . 0 0 "[ . 1 . 2]" 1
487 1 90 VAL H 1 90 VAL MG1 4.330 . 4.330 3.314 2.011 4.067 . 0 0 "[ . 1 . 2]" 1
488 1 90 VAL H 1 90 VAL MG2 4.050 . 4.050 2.692 1.923 3.918 . 0 0 "[ . 1 . 2]" 1
489 1 90 VAL MG1 1 91 SER H 4.790 . 4.790 3.594 2.389 4.367 . 0 0 "[ . 1 . 2]" 1
490 1 90 VAL MG2 1 91 SER H 5.270 . 5.270 4.095 2.952 4.400 . 0 0 "[ . 1 . 2]" 1
491 1 92 LYS HA 1 93 PRO QD 3.590 . 3.590 2.114 1.821 2.330 . 0 0 "[ . 1 . 2]" 1
492 1 93 PRO HA 1 94 GLN H 3.610 . 3.610 2.431 2.147 3.582 . 0 0 "[ . 1 . 2]" 1
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