NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397219 |
1ssl   |
6165 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ssl
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 399
_Distance_constraint_stats_list.Viol_count 201
_Distance_constraint_stats_list.Viol_total 560.711
_Distance_constraint_stats_list.Viol_max 1.804
_Distance_constraint_stats_list.Viol_rms 0.0599
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.1395
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ALA 0.009 0.006 12 0 "[ . 1 . 2]"
1 4 MET 0.009 0.006 12 0 "[ . 1 . 2]"
1 5 GLY 0.006 0.006 20 0 "[ . 1 . 2]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ARG 0.205 0.082 16 0 "[ . 1 . 2]"
1 8 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PHE 0.566 0.062 3 0 "[ . 1 . 2]"
1 10 GLN 0.305 0.046 4 0 "[ . 1 . 2]"
1 11 SER 0.149 0.047 9 0 "[ . 1 . 2]"
1 12 CYS 0.059 0.024 16 0 "[ . 1 . 2]"
1 13 SER 0.098 0.033 16 0 "[ . 1 . 2]"
1 14 GLN 0.002 0.002 4 0 "[ . 1 . 2]"
1 15 CYS 0.333 0.054 20 0 "[ . 1 . 2]"
1 16 LEU 0.577 0.066 17 0 "[ . 1 . 2]"
1 17 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 PRO 0.061 0.024 1 0 "[ . 1 . 2]"
1 21 PHE 0.061 0.024 1 0 "[ . 1 . 2]"
1 22 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 CYS 0.897 0.082 16 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 TRP 2.373 0.121 18 0 "[ . 1 . 2]"
1 27 CYS 0.173 0.039 10 0 "[ . 1 . 2]"
1 28 HIS 0.006 0.006 19 0 "[ . 1 . 2]"
1 29 ASP 0.747 0.121 18 0 "[ . 1 . 2]"
1 30 LYS 1.164 0.176 4 0 "[ . 1 . 2]"
1 31 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 VAL 0.646 0.176 4 0 "[ . 1 . 2]"
1 33 ARG 22.249 1.804 8 13 "[* ** *+ ***- * ***2]"
1 34 SER 0.685 0.079 11 0 "[ . 1 . 2]"
1 35 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 TRP 17.690 1.804 8 12 "[* *. *+ **** * *-*2]"
1 43 THR 0.012 0.012 16 0 "[ . 1 . 2]"
1 44 GLN 0.237 0.037 10 0 "[ . 1 . 2]"
1 45 GLN 0.371 0.066 17 0 "[ . 1 . 2]"
1 46 ILE 0.207 0.050 16 0 "[ . 1 . 2]"
1 47 CYS 0.117 0.026 4 0 "[ . 1 . 2]"
1 48 LEU 0.027 0.027 9 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 SER QB 1 3 ALA H 3.270 . 4.740 3.006 1.861 4.061 . 0 0 "[ . 1 . 2]" 1
2 1 3 ALA H 1 3 ALA MB 2.785 . 3.770 2.417 1.908 2.865 . 0 0 "[ . 1 . 2]" 1
3 1 3 ALA HA 1 4 MET H 2.690 . 3.580 2.821 2.208 3.586 0.006 12 0 "[ . 1 . 2]" 1
4 1 3 ALA MB 1 4 MET H 3.140 . 4.480 2.523 1.806 3.667 . 0 0 "[ . 1 . 2]" 1
5 1 3 ALA MB 1 4 MET HA 3.630 . 5.460 4.048 3.700 4.339 . 0 0 "[ . 1 . 2]" 1
6 1 3 ALA MB 1 5 GLY H 3.650 . 5.500 3.762 2.445 4.578 . 0 0 "[ . 1 . 2]" 1
7 1 4 MET H 1 4 MET QB 2.735 . 3.670 2.670 1.940 3.337 . 0 0 "[ . 1 . 2]" 1
8 1 4 MET H 1 4 MET QG 3.040 . 4.280 2.771 1.836 3.907 . 0 0 "[ . 1 . 2]" 1
9 1 4 MET HA 1 5 GLY H 2.735 . 3.670 2.874 2.250 3.579 . 0 0 "[ . 1 . 2]" 1
10 1 4 MET QB 1 5 GLY H 3.190 . 4.580 3.639 1.901 4.046 . 0 0 "[ . 1 . 2]" 1
11 1 4 MET QG 1 5 GLY H 3.650 . 5.500 4.082 3.053 4.481 . 0 0 "[ . 1 . 2]" 1
12 1 5 GLY H 1 6 CYS H 3.355 . 4.910 3.647 2.411 4.680 . 0 0 "[ . 1 . 2]" 1
13 1 5 GLY H 1 22 VAL MG1 3.650 . 5.500 3.586 2.072 4.356 . 0 0 "[ . 1 . 2]" 1
14 1 5 GLY HA2 1 6 CYS H 2.720 . 3.640 2.755 2.176 3.581 . 0 0 "[ . 1 . 2]" 1
15 1 5 GLY HA2 1 22 VAL MG1 3.090 . 4.380 2.982 2.041 3.437 . 0 0 "[ . 1 . 2]" 1
16 1 5 GLY HA3 1 7 ARG H 3.300 . 4.800 3.805 3.027 4.806 0.006 20 0 "[ . 1 . 2]" 1
17 1 6 CYS CB 1 24 CYS SG 3.050 3.000 3.100 3.035 3.021 3.049 . 0 0 "[ . 1 . 2]" 1
18 1 6 CYS H 1 6 CYS HB2 2.965 . 4.130 3.091 2.386 3.591 . 0 0 "[ . 1 . 2]" 1
19 1 6 CYS H 1 7 ARG H 2.870 . 3.940 2.598 2.265 2.850 . 0 0 "[ . 1 . 2]" 1
20 1 6 CYS H 1 9 PHE QD 3.575 . 5.350 4.991 4.562 5.142 . 0 0 "[ . 1 . 2]" 1
21 1 6 CYS H 1 22 VAL MG1 3.315 . 4.830 2.644 1.929 3.272 . 0 0 "[ . 1 . 2]" 1
22 1 6 CYS HA 1 9 PHE QD 2.735 . 3.670 2.679 2.189 3.024 . 0 0 "[ . 1 . 2]" 1
23 1 6 CYS HA 1 9 PHE QE 2.895 . 3.990 3.003 2.571 3.325 . 0 0 "[ . 1 . 2]" 1
24 1 6 CYS HB2 1 7 ARG H 3.390 . 4.980 3.969 3.660 4.219 . 0 0 "[ . 1 . 2]" 1
25 1 6 CYS HB2 1 9 PHE QD 3.555 . 5.310 3.475 2.165 4.307 . 0 0 "[ . 1 . 2]" 1
26 1 6 CYS HB2 1 9 PHE QE 3.650 . 5.500 3.705 3.204 4.590 . 0 0 "[ . 1 . 2]" 1
27 1 6 CYS HB3 1 7 ARG H 3.280 . 4.760 3.420 2.325 4.492 . 0 0 "[ . 1 . 2]" 1
28 1 6 CYS HB3 1 22 VAL MG1 3.490 . 5.180 2.940 2.003 3.977 . 0 0 "[ . 1 . 2]" 1
29 1 6 CYS SG 1 24 CYS CB 3.050 3.000 3.100 3.036 3.004 3.058 . 0 0 "[ . 1 . 2]" 1
30 1 6 CYS SG 1 24 CYS SG 2.050 . 2.100 2.019 2.015 2.024 . 0 0 "[ . 1 . 2]" 1
31 1 7 ARG H 1 7 ARG HB2 2.755 . 3.710 2.315 1.956 3.526 . 0 0 "[ . 1 . 2]" 1
32 1 7 ARG H 1 7 ARG QD 3.650 . 5.500 3.719 2.044 4.327 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG H 1 7 ARG QG 3.160 . 4.520 3.060 1.925 4.007 . 0 0 "[ . 1 . 2]" 1
34 1 7 ARG H 1 8 HIS H 3.215 . 4.630 2.647 2.539 2.776 . 0 0 "[ . 1 . 2]" 1
35 1 7 ARG H 1 24 CYS HB2 3.650 . 5.500 4.087 3.188 4.778 . 0 0 "[ . 1 . 2]" 1
36 1 7 ARG HA 1 7 ARG QG 2.865 . 3.930 2.340 1.915 3.321 . 0 0 "[ . 1 . 2]" 1
37 1 7 ARG HB2 1 7 ARG QD 2.910 . 4.020 2.476 2.035 3.344 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG HB2 1 7 ARG QH 3.555 . 5.310 3.107 1.892 4.278 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG HB2 1 8 HIS H 3.505 . 5.210 3.468 2.817 3.984 . 0 0 "[ . 1 . 2]" 1
40 1 7 ARG HB2 1 24 CYS HB2 3.650 . 5.500 4.191 2.786 5.439 . 0 0 "[ . 1 . 2]" 1
41 1 7 ARG HB3 1 24 CYS HB2 3.545 . 5.290 4.822 2.515 5.372 0.082 16 0 "[ . 1 . 2]" 1
42 1 7 ARG QD 1 7 ARG QH 2.900 . 4.000 2.195 1.845 2.523 . 0 0 "[ . 1 . 2]" 1
43 1 7 ARG QD 1 24 CYS HB2 2.935 . 4.070 2.803 1.827 3.687 . 0 0 "[ . 1 . 2]" 1
44 1 7 ARG QG 1 7 ARG QH 3.510 . 5.220 2.773 1.846 3.576 . 0 0 "[ . 1 . 2]" 1
45 1 7 ARG QG 1 24 CYS HB2 3.390 . 4.980 3.249 1.804 4.488 . 0 0 "[ . 1 . 2]" 1
46 1 7 ARG QH 1 24 CYS HB2 2.990 . 4.180 2.688 1.900 3.508 . 0 0 "[ . 1 . 2]" 1
47 1 8 HIS H 1 8 HIS HB2 2.905 . 4.010 3.179 2.676 3.711 . 0 0 "[ . 1 . 2]" 1
48 1 8 HIS H 1 8 HIS HB3 2.925 . 4.050 2.206 1.962 2.906 . 0 0 "[ . 1 . 2]" 1
49 1 8 HIS H 1 8 HIS HD2 3.650 . 5.500 3.862 1.993 4.810 . 0 0 "[ . 1 . 2]" 1
50 1 8 HIS H 1 9 PHE H 3.420 . 5.040 2.303 2.075 2.650 . 0 0 "[ . 1 . 2]" 1
51 1 8 HIS HA 1 8 HIS HD2 3.650 . 5.500 4.568 3.982 5.056 . 0 0 "[ . 1 . 2]" 1
52 1 8 HIS HB2 1 9 PHE H 3.470 . 5.140 4.285 4.026 4.486 . 0 0 "[ . 1 . 2]" 1
53 1 8 HIS HD2 1 9 PHE QD 3.465 . 5.130 2.131 1.868 3.181 . 0 0 "[ . 1 . 2]" 1
54 1 8 HIS HD2 1 9 PHE QE 3.070 . 4.340 2.655 2.240 3.386 . 0 0 "[ . 1 . 2]" 1
55 1 9 PHE H 1 10 GLN H 3.225 . 4.650 4.638 4.513 4.696 0.046 4 0 "[ . 1 . 2]" 1
56 1 9 PHE HA 1 9 PHE QD 2.935 . 4.070 1.889 1.738 1.995 0.062 3 0 "[ . 1 . 2]" 1
57 1 9 PHE HA 1 9 PHE QE 3.410 . 5.020 4.200 4.078 4.312 . 0 0 "[ . 1 . 2]" 1
58 1 9 PHE HA 1 10 GLN H 2.680 . 3.560 2.421 2.212 2.805 . 0 0 "[ . 1 . 2]" 1
59 1 9 PHE HB2 1 10 GLN H 3.650 . 5.500 3.866 3.156 4.387 . 0 0 "[ . 1 . 2]" 1
60 1 9 PHE HB2 1 15 CYS H 3.650 . 5.500 3.927 3.470 4.348 . 0 0 "[ . 1 . 2]" 1
61 1 9 PHE HB3 1 10 GLN H 3.390 . 4.980 2.762 1.855 3.625 . 0 0 "[ . 1 . 2]" 1
62 1 9 PHE HB3 1 15 CYS H 3.400 . 5.000 3.220 2.885 3.488 . 0 0 "[ . 1 . 2]" 1
63 1 9 PHE HB3 1 15 CYS HA 3.030 . 4.260 4.158 3.794 4.314 0.054 20 0 "[ . 1 . 2]" 1
64 1 9 PHE QD 1 14 GLN HA 3.530 . 5.260 4.159 3.862 4.489 . 0 0 "[ . 1 . 2]" 1
65 1 9 PHE QD 1 14 GLN HB2 3.045 . 4.290 4.006 3.774 4.170 . 0 0 "[ . 1 . 2]" 1
66 1 9 PHE QD 1 14 GLN HB3 2.990 . 4.180 2.516 2.199 2.881 . 0 0 "[ . 1 . 2]" 1
67 1 9 PHE QD 1 14 GLN QG 2.955 . 4.110 2.812 2.538 3.180 . 0 0 "[ . 1 . 2]" 1
68 1 9 PHE QD 1 15 CYS H 3.295 . 4.790 2.710 2.549 3.050 . 0 0 "[ . 1 . 2]" 1
69 1 9 PHE QD 1 15 CYS HA 3.005 . 4.210 1.876 1.767 2.162 0.033 20 0 "[ . 1 . 2]" 1
70 1 9 PHE QE 1 14 GLN HB3 3.215 . 4.630 3.774 3.387 4.127 . 0 0 "[ . 1 . 2]" 1
71 1 9 PHE QE 1 14 GLN QG 3.620 . 5.440 2.482 2.138 2.730 . 0 0 "[ . 1 . 2]" 1
72 1 9 PHE QE 1 18 ALA H 3.650 . 5.500 3.598 3.471 3.837 . 0 0 "[ . 1 . 2]" 1
73 1 9 PHE QE 1 18 ALA MB 3.295 . 4.790 2.264 1.862 2.757 . 0 0 "[ . 1 . 2]" 1
74 1 9 PHE QE 1 21 PHE HB2 3.585 . 5.370 4.830 4.446 5.125 . 0 0 "[ . 1 . 2]" 1
75 1 9 PHE QE 1 22 VAL HB 3.565 . 5.330 4.240 3.947 4.694 . 0 0 "[ . 1 . 2]" 1
76 1 9 PHE QE 1 22 VAL MG1 3.420 . 5.040 2.244 1.929 2.745 . 0 0 "[ . 1 . 2]" 1
77 1 10 GLN H 1 10 GLN QB 2.965 . 4.130 2.236 1.928 3.070 . 0 0 "[ . 1 . 2]" 1
78 1 10 GLN H 1 10 GLN QG 3.030 . 4.260 2.887 1.854 3.868 . 0 0 "[ . 1 . 2]" 1
79 1 10 GLN H 1 11 SER H 2.975 . 4.150 2.916 1.954 3.304 . 0 0 "[ . 1 . 2]" 1
80 1 10 GLN HA 1 10 GLN QG 2.735 . 3.670 2.415 1.905 3.301 . 0 0 "[ . 1 . 2]" 1
81 1 11 SER H 1 12 CYS H 3.650 . 5.500 4.385 4.072 4.604 . 0 0 "[ . 1 . 2]" 1
82 1 11 SER H 1 14 GLN H 3.650 . 5.500 4.354 3.791 4.851 . 0 0 "[ . 1 . 2]" 1
83 1 11 SER H 1 26 TRP HZ3 3.650 . 5.500 5.253 4.570 5.534 0.034 15 0 "[ . 1 . 2]" 1
84 1 11 SER HA 1 12 CYS H 2.760 . 3.720 2.778 2.459 3.065 . 0 0 "[ . 1 . 2]" 1
85 1 11 SER HA 1 13 SER H 3.615 . 5.430 4.275 3.966 4.534 . 0 0 "[ . 1 . 2]" 1
86 1 11 SER HA 1 26 TRP HH2 3.200 . 4.600 2.916 2.222 3.404 . 0 0 "[ . 1 . 2]" 1
87 1 11 SER HA 1 26 TRP HZ2 3.650 . 5.500 5.142 4.531 5.547 0.047 9 0 "[ . 1 . 2]" 1
88 1 11 SER HA 1 26 TRP HZ3 3.650 . 5.500 3.437 2.741 3.965 . 0 0 "[ . 1 . 2]" 1
89 1 11 SER QB 1 12 CYS H 3.050 . 4.300 2.142 1.834 2.533 . 0 0 "[ . 1 . 2]" 1
90 1 11 SER QB 1 12 CYS HA 3.465 . 5.130 4.345 4.198 4.468 . 0 0 "[ . 1 . 2]" 1
91 1 12 CYS CB 1 47 CYS SG 3.050 3.000 3.100 3.028 3.012 3.054 . 0 0 "[ . 1 . 2]" 1
92 1 12 CYS H 1 12 CYS HB2 2.995 . 4.190 3.542 3.247 3.627 . 0 0 "[ . 1 . 2]" 1
93 1 12 CYS H 1 12 CYS HB3 2.775 . 3.750 2.502 2.053 2.812 . 0 0 "[ . 1 . 2]" 1
94 1 12 CYS H 1 13 SER H 3.035 . 4.270 2.442 2.273 2.671 . 0 0 "[ . 1 . 2]" 1
95 1 12 CYS H 1 14 GLN H 3.540 . 5.280 5.073 4.823 5.282 0.002 4 0 "[ . 1 . 2]" 1
96 1 12 CYS H 1 26 TRP HH2 3.480 . 5.160 3.503 2.711 4.755 . 0 0 "[ . 1 . 2]" 1
97 1 12 CYS HA 1 15 CYS H 2.870 . 3.940 3.218 3.065 3.374 . 0 0 "[ . 1 . 2]" 1
98 1 12 CYS HA 1 15 CYS HB2 3.435 . 5.070 1.948 1.824 2.339 . 0 0 "[ . 1 . 2]" 1
99 1 12 CYS HA 1 15 CYS HB3 3.100 . 4.400 3.044 1.845 3.399 . 0 0 "[ . 1 . 2]" 1
100 1 12 CYS HB2 1 13 SER H 3.360 . 4.920 4.246 4.047 4.477 . 0 0 "[ . 1 . 2]" 1
101 1 12 CYS HB2 1 15 CYS H 3.540 . 5.280 5.117 4.854 5.304 0.024 16 0 "[ . 1 . 2]" 1
102 1 12 CYS HB2 1 15 CYS HB2 3.265 . 4.730 3.660 3.106 4.611 . 0 0 "[ . 1 . 2]" 1
103 1 12 CYS HB2 1 15 CYS HB3 3.110 . 4.420 4.190 3.303 4.436 0.016 12 0 "[ . 1 . 2]" 1
104 1 12 CYS HB2 1 26 TRP HE3 3.035 . 4.270 3.600 2.992 4.229 . 0 0 "[ . 1 . 2]" 1
105 1 12 CYS HB2 1 26 TRP HZ3 3.650 . 5.500 4.287 3.509 5.265 . 0 0 "[ . 1 . 2]" 1
106 1 12 CYS HB3 1 13 SER H 3.135 . 4.470 4.141 3.511 4.397 . 0 0 "[ . 1 . 2]" 1
107 1 12 CYS SG 1 47 CYS CB 3.050 3.000 3.100 3.029 3.023 3.044 . 0 0 "[ . 1 . 2]" 1
108 1 12 CYS SG 1 47 CYS SG 2.050 . 2.100 2.021 2.019 2.024 . 0 0 "[ . 1 . 2]" 1
109 1 13 SER H 1 13 SER QB 2.790 . 3.780 2.187 1.920 2.858 . 0 0 "[ . 1 . 2]" 1
110 1 13 SER H 1 14 GLN H 2.940 . 4.080 3.028 2.872 3.188 . 0 0 "[ . 1 . 2]" 1
111 1 13 SER HA 1 15 CYS H 3.245 . 4.690 4.595 4.409 4.723 0.033 16 0 "[ . 1 . 2]" 1
112 1 13 SER QB 1 14 GLN H 3.185 . 4.570 2.201 2.034 2.549 . 0 0 "[ . 1 . 2]" 1
113 1 13 SER QB 1 14 GLN HB2 3.650 . 5.500 3.543 3.432 3.770 . 0 0 "[ . 1 . 2]" 1
114 1 13 SER QB 1 14 GLN HB3 3.650 . 5.500 4.472 4.319 4.668 . 0 0 "[ . 1 . 2]" 1
115 1 14 GLN H 1 14 GLN HB3 2.895 . 3.990 2.649 2.519 2.759 . 0 0 "[ . 1 . 2]" 1
116 1 14 GLN H 1 14 GLN QG 3.295 . 4.790 3.976 3.934 4.017 . 0 0 "[ . 1 . 2]" 1
117 1 14 GLN H 1 15 CYS H 2.840 . 3.880 2.528 2.380 2.649 . 0 0 "[ . 1 . 2]" 1
118 1 14 GLN H 1 17 SER H 3.650 . 5.500 4.557 4.439 4.651 . 0 0 "[ . 1 . 2]" 1
119 1 14 GLN HA 1 14 GLN QG 2.745 . 3.690 2.282 2.087 2.452 . 0 0 "[ . 1 . 2]" 1
120 1 14 GLN HB2 1 15 CYS H 3.155 . 4.510 3.751 3.636 3.888 . 0 0 "[ . 1 . 2]" 1
121 1 14 GLN HB3 1 15 CYS H 3.010 . 4.220 2.727 2.586 2.982 . 0 0 "[ . 1 . 2]" 1
122 1 14 GLN HB3 1 17 SER H 3.650 . 5.500 5.025 4.930 5.186 . 0 0 "[ . 1 . 2]" 1
123 1 14 GLN QG 1 15 CYS H 3.375 . 4.950 4.036 3.867 4.247 . 0 0 "[ . 1 . 2]" 1
124 1 14 GLN QG 1 17 SER H 3.455 . 5.110 4.247 4.027 4.386 . 0 0 "[ . 1 . 2]" 1
125 1 14 GLN QG 1 18 ALA MB 2.925 . 4.050 2.349 1.868 2.622 . 0 0 "[ . 1 . 2]" 1
126 1 14 GLN QG 1 22 VAL MG1 3.650 . 5.500 3.982 3.752 4.088 . 0 0 "[ . 1 . 2]" 1
127 1 15 CYS CB 1 31 CYS SG 3.050 3.000 3.100 3.022 3.005 3.036 . 0 0 "[ . 1 . 2]" 1
128 1 15 CYS H 1 15 CYS HB2 2.795 . 3.790 2.167 1.973 2.413 . 0 0 "[ . 1 . 2]" 1
129 1 15 CYS H 1 15 CYS HB3 2.730 . 3.660 3.380 2.460 3.531 . 0 0 "[ . 1 . 2]" 1
130 1 15 CYS HB2 1 26 TRP HE3 3.075 . 4.350 3.357 2.819 4.015 . 0 0 "[ . 1 . 2]" 1
131 1 15 CYS HB3 1 16 LEU HG 3.615 . 5.430 4.425 3.967 4.859 . 0 0 "[ . 1 . 2]" 1
132 1 15 CYS HB3 1 26 TRP HE3 2.950 . 4.100 3.084 2.556 3.804 . 0 0 "[ . 1 . 2]" 1
133 1 15 CYS HB3 1 26 TRP HZ3 3.650 . 5.500 4.457 3.595 5.510 0.010 9 0 "[ . 1 . 2]" 1
134 1 15 CYS SG 1 31 CYS CB 3.050 3.000 3.100 3.028 3.019 3.062 . 0 0 "[ . 1 . 2]" 1
135 1 15 CYS SG 1 31 CYS SG 2.050 . 2.100 2.019 2.016 2.023 . 0 0 "[ . 1 . 2]" 1
136 1 16 LEU H 1 16 LEU HB3 2.740 . 3.680 3.553 3.501 3.594 . 0 0 "[ . 1 . 2]" 1
137 1 16 LEU H 1 16 LEU MD1 3.550 . 5.300 2.152 1.990 2.438 . 0 0 "[ . 1 . 2]" 1
138 1 16 LEU H 1 16 LEU MD2 3.500 . 5.200 3.987 3.690 4.215 . 0 0 "[ . 1 . 2]" 1
139 1 16 LEU H 1 16 LEU HG 2.930 . 4.060 3.986 3.700 4.083 0.023 14 0 "[ . 1 . 2]" 1
140 1 16 LEU H 1 17 SER H 2.885 . 3.970 2.162 2.025 2.388 . 0 0 "[ . 1 . 2]" 1
141 1 16 LEU H 1 18 ALA H 3.650 . 5.500 3.951 3.688 4.149 . 0 0 "[ . 1 . 2]" 1
142 1 16 LEU HA 1 16 LEU MD1 3.320 . 4.840 2.658 2.295 3.061 . 0 0 "[ . 1 . 2]" 1
143 1 16 LEU HA 1 16 LEU MD2 3.125 . 4.450 3.692 3.534 3.761 . 0 0 "[ . 1 . 2]" 1
144 1 16 LEU HA 1 16 LEU HG 2.985 . 4.170 2.307 2.168 2.448 . 0 0 "[ . 1 . 2]" 1
145 1 16 LEU HA 1 44 GLN HE21 3.500 . 5.200 4.686 3.459 5.228 0.028 20 0 "[ . 1 . 2]" 1
146 1 16 LEU HB2 1 16 LEU MD1 2.935 . 4.070 2.225 2.066 2.364 . 0 0 "[ . 1 . 2]" 1
147 1 16 LEU HB2 1 16 LEU MD2 2.900 . 4.000 2.449 2.305 2.611 . 0 0 "[ . 1 . 2]" 1
148 1 16 LEU HB2 1 17 SER H 3.580 . 5.360 3.349 3.193 3.519 . 0 0 "[ . 1 . 2]" 1
149 1 16 LEU HB3 1 16 LEU MD1 2.860 . 3.920 3.180 3.145 3.199 . 0 0 "[ . 1 . 2]" 1
150 1 16 LEU HB3 1 16 LEU MD2 2.910 . 4.020 2.269 2.063 2.435 . 0 0 "[ . 1 . 2]" 1
151 1 16 LEU HB3 1 17 SER H 3.395 . 4.990 4.012 3.819 4.174 . 0 0 "[ . 1 . 2]" 1
152 1 16 LEU MD1 1 25 GLY QA 3.650 . 5.500 3.478 3.192 3.812 . 0 0 "[ . 1 . 2]" 1
153 1 16 LEU MD1 1 26 TRP H 3.250 . 4.700 3.251 2.980 3.606 . 0 0 "[ . 1 . 2]" 1
154 1 16 LEU MD1 1 26 TRP HB2 3.365 . 4.930 2.351 1.850 2.745 . 0 0 "[ . 1 . 2]" 1
155 1 16 LEU MD1 1 26 TRP HB3 3.335 . 4.870 3.540 2.923 3.911 . 0 0 "[ . 1 . 2]" 1
156 1 16 LEU MD1 1 44 GLN HA 3.190 . 4.580 3.046 2.605 3.417 . 0 0 "[ . 1 . 2]" 1
157 1 16 LEU MD1 1 45 GLN H 3.650 . 5.500 4.352 3.471 4.590 . 0 0 "[ . 1 . 2]" 1
158 1 16 LEU MD1 1 45 GLN HA 3.650 . 5.500 4.287 4.153 4.503 . 0 0 "[ . 1 . 2]" 1
159 1 16 LEU MD1 1 46 ILE H 3.505 . 5.210 4.061 3.681 4.265 . 0 0 "[ . 1 . 2]" 1
160 1 16 LEU MD1 1 47 CYS H 3.650 . 5.500 4.126 3.631 4.482 . 0 0 "[ . 1 . 2]" 1
161 1 16 LEU MD2 1 26 TRP H 3.650 . 5.500 4.357 3.737 4.470 . 0 0 "[ . 1 . 2]" 1
162 1 16 LEU MD2 1 26 TRP HB2 3.650 . 5.500 3.602 3.045 3.953 . 0 0 "[ . 1 . 2]" 1
163 1 16 LEU MD2 1 26 TRP HB3 3.650 . 5.500 3.993 3.339 4.430 . 0 0 "[ . 1 . 2]" 1
164 1 16 LEU MD2 1 44 GLN HA 2.925 . 4.050 3.001 2.669 3.149 . 0 0 "[ . 1 . 2]" 1
165 1 16 LEU MD2 1 45 GLN H 3.530 . 5.260 2.777 2.385 3.160 . 0 0 "[ . 1 . 2]" 1
166 1 16 LEU MD2 1 45 GLN HA 3.650 . 5.500 1.876 1.734 3.054 0.066 17 0 "[ . 1 . 2]" 1
167 1 16 LEU MD2 1 46 ILE H 3.400 . 5.000 1.951 1.750 2.804 0.050 16 0 "[ . 1 . 2]" 1
168 1 16 LEU MD2 1 46 ILE HA 3.650 . 5.500 4.126 2.567 4.374 . 0 0 "[ . 1 . 2]" 1
169 1 16 LEU MD2 1 47 CYS H 3.650 . 5.500 2.573 2.074 4.437 . 0 0 "[ . 1 . 2]" 1
170 1 17 SER H 1 17 SER QB 2.935 . 4.070 2.195 2.078 2.273 . 0 0 "[ . 1 . 2]" 1
171 1 17 SER H 1 18 ALA H 2.655 . 3.510 2.362 2.208 2.551 . 0 0 "[ . 1 . 2]" 1
172 1 17 SER QB 1 18 ALA H 3.450 . 5.100 3.158 3.029 3.436 . 0 0 "[ . 1 . 2]" 1
173 1 17 SER QB 1 18 ALA MB 3.430 . 5.060 3.340 3.192 3.777 . 0 0 "[ . 1 . 2]" 1
174 1 18 ALA H 1 18 ALA MB 2.700 . 3.600 2.494 2.384 2.587 . 0 0 "[ . 1 . 2]" 1
175 1 18 ALA MB 1 20 PRO HG2 3.650 . 5.500 4.385 4.104 4.572 . 0 0 "[ . 1 . 2]" 1
176 1 18 ALA MB 1 21 PHE HB2 3.430 . 5.060 2.824 2.406 3.376 . 0 0 "[ . 1 . 2]" 1
177 1 20 PRO HB2 1 21 PHE H 3.185 . 4.570 3.515 3.286 3.757 . 0 0 "[ . 1 . 2]" 1
178 1 20 PRO HB2 1 21 PHE QD 3.495 . 5.190 3.383 2.910 3.813 . 0 0 "[ . 1 . 2]" 1
179 1 20 PRO HB2 1 21 PHE QE 3.650 . 5.500 3.165 2.585 3.688 . 0 0 "[ . 1 . 2]" 1
180 1 20 PRO HB3 1 21 PHE QD 3.650 . 5.500 4.935 4.544 5.182 . 0 0 "[ . 1 . 2]" 1
181 1 20 PRO HB3 1 21 PHE QE 3.485 . 5.170 4.624 4.109 4.965 . 0 0 "[ . 1 . 2]" 1
182 1 20 PRO HD2 1 21 PHE H 3.650 . 5.500 2.497 2.331 2.639 . 0 0 "[ . 1 . 2]" 1
183 1 20 PRO HD2 1 21 PHE QD 3.215 . 4.630 3.705 3.197 4.164 . 0 0 "[ . 1 . 2]" 1
184 1 20 PRO HD3 1 21 PHE H 3.445 . 5.090 3.766 3.658 3.847 . 0 0 "[ . 1 . 2]" 1
185 1 20 PRO HG2 1 21 PHE H 3.235 . 4.670 2.717 2.419 3.099 . 0 0 "[ . 1 . 2]" 1
186 1 20 PRO HG2 1 21 PHE HB2 3.125 . 4.450 4.374 4.210 4.474 0.024 1 0 "[ . 1 . 2]" 1
187 1 20 PRO HG2 1 21 PHE QD 3.090 . 4.380 3.244 2.979 3.368 . 0 0 "[ . 1 . 2]" 1
188 1 20 PRO HG2 1 21 PHE QE 3.175 . 4.550 3.016 2.826 3.215 . 0 0 "[ . 1 . 2]" 1
189 1 20 PRO HG3 1 21 PHE H 3.150 . 4.500 4.082 3.860 4.362 . 0 0 "[ . 1 . 2]" 1
190 1 21 PHE H 1 21 PHE HB2 2.875 . 3.950 2.591 2.498 2.666 . 0 0 "[ . 1 . 2]" 1
191 1 21 PHE H 1 21 PHE HB3 2.800 . 3.800 3.634 3.569 3.712 . 0 0 "[ . 1 . 2]" 1
192 1 21 PHE H 1 21 PHE QD 3.570 . 5.340 3.061 2.817 3.229 . 0 0 "[ . 1 . 2]" 1
193 1 21 PHE HA 1 21 PHE QD 3.055 . 4.310 2.186 1.975 2.423 . 0 0 "[ . 1 . 2]" 1
194 1 21 PHE HB2 1 21 PHE QD 2.905 . 4.010 2.329 2.297 2.414 . 0 0 "[ . 1 . 2]" 1
195 1 21 PHE HB2 1 22 VAL HA 3.410 . 5.020 4.756 4.569 4.882 . 0 0 "[ . 1 . 2]" 1
196 1 21 PHE HB2 1 22 VAL MG1 3.570 . 5.340 2.467 2.348 2.631 . 0 0 "[ . 1 . 2]" 1
197 1 21 PHE HB2 1 22 VAL MG2 3.565 . 5.330 4.152 3.967 4.319 . 0 0 "[ . 1 . 2]" 1
198 1 21 PHE QD 1 22 VAL MG1 3.650 . 5.500 3.922 3.647 4.108 . 0 0 "[ . 1 . 2]" 1
199 1 22 VAL H 1 22 VAL HB 2.940 . 4.080 3.855 3.763 3.915 . 0 0 "[ . 1 . 2]" 1
200 1 22 VAL H 1 22 VAL MG1 3.390 . 4.980 2.708 2.462 2.875 . 0 0 "[ . 1 . 2]" 1
201 1 22 VAL H 1 22 VAL MG2 2.775 . 3.750 2.058 1.860 2.195 . 0 0 "[ . 1 . 2]" 1
202 1 22 VAL HA 1 22 VAL MG1 2.895 . 3.990 2.414 2.280 2.526 . 0 0 "[ . 1 . 2]" 1
203 1 22 VAL HA 1 22 VAL MG2 2.940 . 4.080 3.186 3.178 3.195 . 0 0 "[ . 1 . 2]" 1
204 1 22 VAL HB 1 23 GLN H 3.070 . 4.340 2.256 2.014 2.597 . 0 0 "[ . 1 . 2]" 1
205 1 22 VAL MG2 1 23 GLN H 3.215 . 4.630 2.849 2.356 3.238 . 0 0 "[ . 1 . 2]" 1
206 1 22 VAL MG2 1 24 CYS H 3.450 . 5.100 3.322 2.496 3.895 . 0 0 "[ . 1 . 2]" 1
207 1 23 GLN H 1 23 GLN QB 2.870 . 3.940 2.518 2.361 2.775 . 0 0 "[ . 1 . 2]" 1
208 1 23 GLN H 1 23 GLN QG 3.405 . 5.010 3.793 2.540 4.064 . 0 0 "[ . 1 . 2]" 1
209 1 23 GLN H 1 24 CYS H 3.105 . 4.410 1.890 1.809 2.079 . 0 0 "[ . 1 . 2]" 1
210 1 23 GLN HA 1 23 GLN QG 2.995 . 4.190 2.669 2.418 3.266 . 0 0 "[ . 1 . 2]" 1
211 1 23 GLN QB 1 24 CYS H 3.120 . 4.440 3.023 2.453 3.801 . 0 0 "[ . 1 . 2]" 1
212 1 23 GLN QG 1 24 CYS H 3.650 . 5.500 3.449 1.968 4.201 . 0 0 "[ . 1 . 2]" 1
213 1 23 GLN QG 1 33 ARG QB 3.265 . 4.730 3.524 3.274 3.775 . 0 0 "[ . 1 . 2]" 1
214 1 24 CYS H 1 24 CYS HB2 2.810 . 3.820 3.424 3.194 3.571 . 0 0 "[ . 1 . 2]" 1
215 1 24 CYS H 1 24 CYS HB3 2.845 . 3.890 2.129 1.924 2.339 . 0 0 "[ . 1 . 2]" 1
216 1 24 CYS HA 1 33 ARG QB 3.065 . 4.330 1.947 1.843 2.192 . 0 0 "[ . 1 . 2]" 1
217 1 24 CYS HA 1 34 SER H 3.475 . 5.150 5.182 5.115 5.229 0.079 11 0 "[ . 1 . 2]" 1
218 1 24 CYS HA 1 42 TRP HE1 3.205 . 4.610 3.540 3.294 3.826 . 0 0 "[ . 1 . 2]" 1
219 1 24 CYS HA 1 42 TRP HZ2 3.090 . 4.380 3.768 3.338 4.393 0.013 19 0 "[ . 1 . 2]" 1
220 1 24 CYS HB2 1 25 GLY H 3.510 . 5.220 2.923 2.553 3.391 . 0 0 "[ . 1 . 2]" 1
221 1 24 CYS HB2 1 33 ARG QB 3.345 . 4.280 2.903 2.580 3.247 . 0 0 "[ . 1 . 2]" 1
222 1 24 CYS HB3 1 25 GLY H 3.320 . 4.840 4.027 3.924 4.220 . 0 0 "[ . 1 . 2]" 1
223 1 25 GLY H 1 42 TRP HE1 2.785 . 3.770 1.955 1.842 2.159 . 0 0 "[ . 1 . 2]" 1
224 1 25 GLY H 1 42 TRP HZ2 3.195 . 4.590 3.386 3.068 3.674 . 0 0 "[ . 1 . 2]" 1
225 1 25 GLY QA 1 42 TRP HE1 3.555 . 5.310 2.084 1.928 2.348 . 0 0 "[ . 1 . 2]" 1
226 1 26 TRP H 1 26 TRP HB2 2.970 . 4.140 2.365 2.290 2.583 . 0 0 "[ . 1 . 2]" 1
227 1 26 TRP H 1 26 TRP HB3 2.920 . 4.040 2.636 2.498 2.722 . 0 0 "[ . 1 . 2]" 1
228 1 26 TRP H 1 43 THR H 3.115 . 4.430 4.087 3.689 4.309 . 0 0 "[ . 1 . 2]" 1
229 1 26 TRP H 1 43 THR HA 3.650 . 5.500 5.272 5.191 5.331 . 0 0 "[ . 1 . 2]" 1
230 1 26 TRP H 1 43 THR MG 3.295 . 4.790 3.371 2.861 3.680 . 0 0 "[ . 1 . 2]" 1
231 1 26 TRP H 1 44 GLN HA 3.650 . 5.500 2.558 2.123 3.037 . 0 0 "[ . 1 . 2]" 1
232 1 26 TRP HA 1 26 TRP HE3 3.105 . 4.410 2.813 2.355 3.232 . 0 0 "[ . 1 . 2]" 1
233 1 26 TRP HA 1 27 CYS H 2.625 . 3.450 2.270 2.250 2.307 . 0 0 "[ . 1 . 2]" 1
234 1 26 TRP HA 1 42 TRP HE1 3.510 . 5.220 5.123 4.792 5.253 0.033 20 0 "[ . 1 . 2]" 1
235 1 26 TRP HB2 1 26 TRP HD1 2.935 . 4.070 3.722 3.619 3.795 . 0 0 "[ . 1 . 2]" 1
236 1 26 TRP HB2 1 27 CYS H 3.650 . 5.500 4.399 4.198 4.480 . 0 0 "[ . 1 . 2]" 1
237 1 26 TRP HB2 1 43 THR MG 3.530 . 5.260 3.589 3.209 3.899 . 0 0 "[ . 1 . 2]" 1
238 1 26 TRP HB3 1 26 TRP HE3 2.980 . 4.160 4.199 4.162 4.225 0.065 14 0 "[ . 1 . 2]" 1
239 1 26 TRP HB3 1 27 CYS H 3.510 . 5.220 3.945 3.833 4.006 . 0 0 "[ . 1 . 2]" 1
240 1 26 TRP HB3 1 43 THR H 3.650 . 5.500 4.218 3.909 4.520 . 0 0 "[ . 1 . 2]" 1
241 1 26 TRP HB3 1 43 THR MG 3.205 . 4.610 2.049 1.788 2.343 0.012 16 0 "[ . 1 . 2]" 1
242 1 26 TRP HD1 1 28 HIS H 3.560 . 5.320 3.662 3.034 4.016 . 0 0 "[ . 1 . 2]" 1
243 1 26 TRP HD1 1 28 HIS HA 3.650 . 5.500 4.618 3.882 5.019 . 0 0 "[ . 1 . 2]" 1
244 1 26 TRP HD1 1 43 THR MG 3.170 . 4.540 2.734 2.217 3.153 . 0 0 "[ . 1 . 2]" 1
245 1 26 TRP HE1 1 28 HIS HA 3.650 . 5.500 4.993 3.305 5.506 0.006 19 0 "[ . 1 . 2]" 1
246 1 26 TRP HE1 1 29 ASP HA 3.525 . 5.250 3.165 2.704 3.899 . 0 0 "[ . 1 . 2]" 1
247 1 26 TRP HE3 1 27 CYS H 3.455 . 5.110 4.638 4.066 5.113 0.003 2 0 "[ . 1 . 2]" 1
248 1 26 TRP HE3 1 30 LYS HA 3.445 . 5.090 5.045 4.500 5.169 0.079 15 0 "[ . 1 . 2]" 1
249 1 26 TRP HE3 1 31 CYS H 3.650 . 5.500 4.242 3.712 4.456 . 0 0 "[ . 1 . 2]" 1
250 1 26 TRP HE3 1 31 CYS HA 2.905 . 4.010 2.808 2.541 3.307 . 0 0 "[ . 1 . 2]" 1
251 1 26 TRP HE3 1 31 CYS QB 2.915 . 4.030 2.785 1.990 3.704 . 0 0 "[ . 1 . 2]" 1
252 1 26 TRP HH2 1 30 LYS HA 3.190 . 4.580 3.746 2.911 4.102 . 0 0 "[ . 1 . 2]" 1
253 1 26 TRP HH2 1 31 CYS QB 3.650 . 5.500 4.274 3.848 4.789 . 0 0 "[ . 1 . 2]" 1
254 1 26 TRP HZ2 1 29 ASP HA 3.440 . 5.080 3.731 2.588 4.402 . 0 0 "[ . 1 . 2]" 1
255 1 26 TRP HZ2 1 29 ASP HB2 3.650 . 5.500 5.348 4.702 5.621 0.121 18 0 "[ . 1 . 2]" 1
256 1 26 TRP HZ3 1 30 LYS HA 3.195 . 4.590 4.316 3.409 4.596 0.006 2 0 "[ . 1 . 2]" 1
257 1 26 TRP HZ3 1 31 CYS H 3.210 . 4.620 3.684 3.105 4.150 . 0 0 "[ . 1 . 2]" 1
258 1 26 TRP HZ3 1 31 CYS HA 3.550 . 5.300 4.131 3.694 4.711 . 0 0 "[ . 1 . 2]" 1
259 1 26 TRP HZ3 1 31 CYS QB 3.135 . 4.470 2.382 1.858 3.069 . 0 0 "[ . 1 . 2]" 1
260 1 27 CYS CB 1 37 CYS SG 3.050 3.000 3.100 3.024 3.010 3.031 . 0 0 "[ . 1 . 2]" 1
261 1 27 CYS H 1 27 CYS HB2 2.960 . 4.120 2.739 2.485 3.348 . 0 0 "[ . 1 . 2]" 1
262 1 27 CYS H 1 28 HIS H 3.460 . 5.120 3.904 3.835 3.972 . 0 0 "[ . 1 . 2]" 1
263 1 27 CYS H 1 31 CYS HA 3.215 . 4.630 3.298 3.099 3.628 . 0 0 "[ . 1 . 2]" 1
264 1 27 CYS H 1 32 VAL MG2 3.415 . 5.030 3.323 2.960 3.687 . 0 0 "[ . 1 . 2]" 1
265 1 27 CYS H 1 42 TRP HD1 3.650 . 5.500 5.419 5.131 5.539 0.039 10 0 "[ . 1 . 2]" 1
266 1 27 CYS HB2 1 28 HIS H 3.555 . 5.310 4.634 4.475 4.667 . 0 0 "[ . 1 . 2]" 1
267 1 27 CYS HB2 1 32 VAL MG2 2.935 . 4.070 1.941 1.776 2.786 0.024 2 0 "[ . 1 . 2]" 1
268 1 27 CYS HB2 1 42 TRP HD1 2.975 . 4.150 3.236 2.566 3.702 . 0 0 "[ . 1 . 2]" 1
269 1 27 CYS HB2 1 42 TRP HE1 3.400 . 5.000 4.538 4.264 4.963 . 0 0 "[ . 1 . 2]" 1
270 1 27 CYS HB2 1 43 THR MG 3.570 . 5.340 4.317 4.145 4.446 . 0 0 "[ . 1 . 2]" 1
271 1 27 CYS HB3 1 28 HIS H 3.475 . 5.150 4.275 4.141 4.535 . 0 0 "[ . 1 . 2]" 1
272 1 27 CYS HB3 1 32 VAL MG2 2.855 . 3.910 2.245 1.887 2.842 . 0 0 "[ . 1 . 2]" 1
273 1 27 CYS HB3 1 42 TRP HD1 3.400 . 5.000 4.705 3.828 5.021 0.021 9 0 "[ . 1 . 2]" 1
274 1 27 CYS SG 1 37 CYS CB 3.050 3.000 3.100 3.029 3.022 3.038 . 0 0 "[ . 1 . 2]" 1
275 1 27 CYS SG 1 37 CYS SG 2.050 . 2.100 2.021 2.020 2.024 . 0 0 "[ . 1 . 2]" 1
276 1 28 HIS H 1 28 HIS HB3 3.360 . 4.920 3.881 3.421 4.078 . 0 0 "[ . 1 . 2]" 1
277 1 28 HIS HB2 1 29 ASP H 3.505 . 5.210 3.940 3.281 4.550 . 0 0 "[ . 1 . 2]" 1
278 1 28 HIS HB3 1 29 ASP H 3.520 . 5.240 3.947 3.480 4.511 . 0 0 "[ . 1 . 2]" 1
279 1 30 LYS H 1 30 LYS HB3 3.140 . 4.480 2.615 2.308 2.945 . 0 0 "[ . 1 . 2]" 1
280 1 30 LYS HA 1 31 CYS QB 3.650 . 5.500 4.020 3.955 4.131 . 0 0 "[ . 1 . 2]" 1
281 1 30 LYS HA 1 32 VAL MG1 3.615 . 5.430 4.299 4.105 4.426 . 0 0 "[ . 1 . 2]" 1
282 1 30 LYS HB2 1 30 LYS QE 3.480 . 5.160 3.402 2.158 4.520 . 0 0 "[ . 1 . 2]" 1
283 1 30 LYS HB3 1 30 LYS QE 3.650 . 5.500 3.364 2.281 4.235 . 0 0 "[ . 1 . 2]" 1
284 1 30 LYS QE 1 30 LYS QG 3.155 . 4.510 2.084 1.918 2.375 . 0 0 "[ . 1 . 2]" 1
285 1 30 LYS QE 1 32 VAL MG1 3.425 . 5.050 3.002 1.864 3.800 . 0 0 "[ . 1 . 2]" 1
286 1 30 LYS QG 1 31 CYS QB 3.440 . 5.080 3.618 3.332 4.044 . 0 0 "[ . 1 . 2]" 1
287 1 30 LYS QG 1 32 VAL MG1 3.375 . 4.950 2.629 1.624 3.728 0.176 4 0 "[ . 1 . 2]" 1
288 1 31 CYS H 1 31 CYS QB 2.900 . 4.000 2.160 1.970 2.240 . 0 0 "[ . 1 . 2]" 1
289 1 31 CYS HA 1 32 VAL H 2.675 . 3.550 2.238 2.222 2.269 . 0 0 "[ . 1 . 2]" 1
290 1 31 CYS HA 1 32 VAL MG1 3.610 . 5.420 3.544 3.425 3.668 . 0 0 "[ . 1 . 2]" 1
291 1 31 CYS QB 1 32 VAL H 3.550 . 5.300 3.931 3.779 4.005 . 0 0 "[ . 1 . 2]" 1
292 1 31 CYS QB 1 32 VAL HA 3.650 . 5.500 4.397 4.196 4.781 . 0 0 "[ . 1 . 2]" 1
293 1 31 CYS QB 1 32 VAL MG1 3.555 . 5.310 3.733 3.623 3.811 . 0 0 "[ . 1 . 2]" 1
294 1 32 VAL H 1 32 VAL MG2 3.115 . 4.430 2.264 2.118 2.416 . 0 0 "[ . 1 . 2]" 1
295 1 32 VAL H 1 42 TRP HE1 3.485 . 5.170 4.066 3.836 4.198 . 0 0 "[ . 1 . 2]" 1
296 1 32 VAL HA 1 32 VAL MG1 2.980 . 4.160 2.436 2.332 2.569 . 0 0 "[ . 1 . 2]" 1
297 1 32 VAL HA 1 33 ARG H 2.690 . 3.580 2.552 2.508 2.592 . 0 0 "[ . 1 . 2]" 1
298 1 32 VAL HB 1 33 ARG H 2.935 . 4.070 2.521 2.430 2.635 . 0 0 "[ . 1 . 2]" 1
299 1 32 VAL MG2 1 33 ARG H 3.135 . 4.470 3.057 2.863 3.259 . 0 0 "[ . 1 . 2]" 1
300 1 32 VAL MG2 1 36 GLU H 3.590 . 5.380 3.796 3.406 4.251 . 0 0 "[ . 1 . 2]" 1
301 1 32 VAL MG2 1 37 CYS H 3.585 . 5.370 3.041 2.655 3.510 . 0 0 "[ . 1 . 2]" 1
302 1 32 VAL MG2 1 42 TRP HD1 3.215 . 4.630 3.371 3.082 3.627 . 0 0 "[ . 1 . 2]" 1
303 1 32 VAL MG2 1 42 TRP HE1 3.500 . 5.200 4.118 3.962 4.202 . 0 0 "[ . 1 . 2]" 1
304 1 33 ARG H 1 33 ARG QB 2.940 . 4.080 2.379 2.320 2.464 . 0 0 "[ . 1 . 2]" 1
305 1 33 ARG H 1 33 ARG QG 3.375 . 4.950 4.002 3.928 4.058 . 0 0 "[ . 1 . 2]" 1
306 1 33 ARG HA 1 33 ARG QG 2.915 . 4.030 2.124 1.969 2.212 . 0 0 "[ . 1 . 2]" 1
307 1 33 ARG QB 1 33 ARG QH2 3.170 . 4.540 4.599 3.771 5.242 0.702 5 5 "[ + 1* - * *2]" 1
308 1 33 ARG QB 1 34 SER H 2.975 . 4.130 2.987 2.757 3.296 . 0 0 "[ . 1 . 2]" 1
309 1 33 ARG QB 1 35 GLU H 3.265 . 4.730 2.583 2.315 3.147 . 0 0 "[ . 1 . 2]" 1
310 1 33 ARG QB 1 42 TRP HD1 3.650 . 5.500 4.699 4.391 4.880 . 0 0 "[ . 1 . 2]" 1
311 1 33 ARG QB 1 42 TRP HE1 3.315 . 4.830 3.750 3.578 3.895 . 0 0 "[ . 1 . 2]" 1
312 1 33 ARG QG 1 33 ARG QH2 3.120 . 4.440 3.348 1.867 4.130 . 0 0 "[ . 1 . 2]" 1
313 1 33 ARG QG 1 34 SER H 3.260 . 4.720 1.977 1.832 2.282 . 0 0 "[ . 1 . 2]" 1
314 1 33 ARG QG 1 42 TRP QB 3.650 . 5.500 4.304 4.120 4.425 . 0 0 "[ . 1 . 2]" 1
315 1 33 ARG QH2 1 42 TRP QB 3.135 . 4.470 5.028 3.225 6.274 1.804 8 12 "[* *. *+ **** * *-*2]" 1
316 1 34 SER H 1 42 TRP HE1 3.650 . 5.500 4.103 3.805 4.459 . 0 0 "[ . 1 . 2]" 1
317 1 35 GLU H 1 35 GLU QB 2.915 . 4.030 2.063 1.917 2.523 . 0 0 "[ . 1 . 2]" 1
318 1 35 GLU H 1 35 GLU HG2 3.205 . 4.610 4.022 2.135 4.591 . 0 0 "[ . 1 . 2]" 1
319 1 35 GLU H 1 35 GLU HG3 3.165 . 4.530 3.735 2.282 4.395 . 0 0 "[ . 1 . 2]" 1
320 1 36 GLU H 1 36 GLU QB 2.975 . 4.150 2.228 2.040 2.401 . 0 0 "[ . 1 . 2]" 1
321 1 36 GLU H 1 37 CYS H 3.185 . 4.570 2.107 1.921 2.411 . 0 0 "[ . 1 . 2]" 1
322 1 36 GLU HA 1 36 GLU QG 3.000 . 4.200 2.252 1.951 2.951 . 0 0 "[ . 1 . 2]" 1
323 1 36 GLU QB 1 37 CYS H 3.650 . 5.500 2.952 2.350 3.309 . 0 0 "[ . 1 . 2]" 1
324 1 36 GLU QG 1 37 CYS H 3.495 . 5.190 4.398 3.247 4.701 . 0 0 "[ . 1 . 2]" 1
325 1 37 CYS H 1 37 CYS QB 2.990 . 4.180 2.199 1.975 2.734 . 0 0 "[ . 1 . 2]" 1
326 1 38 LEU HA 1 38 LEU MD1 3.215 . 4.630 3.133 1.935 3.840 . 0 0 "[ . 1 . 2]" 1
327 1 38 LEU HA 1 38 LEU MD2 3.305 . 4.810 2.596 1.814 4.053 . 0 0 "[ . 1 . 2]" 1
328 1 38 LEU HB2 1 38 LEU MD1 2.955 . 4.110 2.503 1.911 3.189 . 0 0 "[ . 1 . 2]" 1
329 1 38 LEU HB2 1 38 LEU MD2 3.055 . 4.310 2.796 2.207 3.190 . 0 0 "[ . 1 . 2]" 1
330 1 38 LEU HB2 1 39 SER H 3.275 . 4.750 3.300 2.064 4.552 . 0 0 "[ . 1 . 2]" 1
331 1 38 LEU HB3 1 38 LEU MD1 3.140 . 4.480 2.557 2.181 3.050 . 0 0 "[ . 1 . 2]" 1
332 1 38 LEU HB3 1 38 LEU MD2 3.260 . 4.720 2.490 1.887 3.188 . 0 0 "[ . 1 . 2]" 1
333 1 38 LEU MD2 1 39 SER H 3.650 . 5.500 4.092 3.102 4.575 . 0 0 "[ . 1 . 2]" 1
334 1 39 SER H 1 40 GLY H 3.215 . 4.630 3.607 1.972 4.603 . 0 0 "[ . 1 . 2]" 1
335 1 39 SER HB2 1 41 THR MG 3.275 . 4.750 3.107 2.276 3.990 . 0 0 "[ . 1 . 2]" 1
336 1 39 SER HB3 1 41 THR MG 3.480 . 5.160 2.872 1.967 4.298 . 0 0 "[ . 1 . 2]" 1
337 1 40 GLY H 1 41 THR H 3.080 . 4.360 2.762 1.902 3.578 . 0 0 "[ . 1 . 2]" 1
338 1 41 THR H 1 41 THR MG 3.285 . 4.770 2.070 1.850 3.721 . 0 0 "[ . 1 . 2]" 1
339 1 41 THR H 1 42 TRP H 3.310 . 4.820 4.387 4.078 4.621 . 0 0 "[ . 1 . 2]" 1
340 1 41 THR HA 1 41 THR MG 2.905 . 4.010 3.064 2.335 3.198 . 0 0 "[ . 1 . 2]" 1
341 1 41 THR MG 1 42 TRP H 3.365 . 4.930 3.886 2.994 4.091 . 0 0 "[ . 1 . 2]" 1
342 1 42 TRP H 1 42 TRP QB 2.930 . 4.060 2.529 2.170 2.657 . 0 0 "[ . 1 . 2]" 1
343 1 42 TRP H 1 42 TRP HE3 3.500 . 5.200 4.696 4.369 5.032 . 0 0 "[ . 1 . 2]" 1
344 1 42 TRP H 1 43 THR H 3.650 . 5.500 4.297 4.126 4.541 . 0 0 "[ . 1 . 2]" 1
345 1 42 TRP HA 1 42 TRP HD1 3.405 . 5.010 2.681 2.462 2.922 . 0 0 "[ . 1 . 2]" 1
346 1 42 TRP HA 1 43 THR H 2.695 . 3.590 2.246 2.204 2.302 . 0 0 "[ . 1 . 2]" 1
347 1 42 TRP HA 1 43 THR MG 3.575 . 5.350 3.451 3.193 3.859 . 0 0 "[ . 1 . 2]" 1
348 1 42 TRP QB 1 42 TRP HZ3 3.370 . 4.940 4.761 4.730 4.787 . 0 0 "[ . 1 . 2]" 1
349 1 42 TRP QB 1 43 THR H 3.650 . 5.500 3.831 3.746 3.926 . 0 0 "[ . 1 . 2]" 1
350 1 42 TRP HE3 1 43 THR HA 3.350 . 4.900 4.461 4.011 4.856 . 0 0 "[ . 1 . 2]" 1
351 1 42 TRP HH2 1 44 GLN HB2 3.315 . 4.830 3.867 2.775 4.589 . 0 0 "[ . 1 . 2]" 1
352 1 42 TRP HH2 1 44 GLN HE21 3.650 . 5.500 3.897 2.236 5.282 . 0 0 "[ . 1 . 2]" 1
353 1 42 TRP HH2 1 44 GLN HG2 3.650 . 5.500 3.914 3.192 5.071 . 0 0 "[ . 1 . 2]" 1
354 1 42 TRP HH2 1 44 GLN HG3 3.530 . 5.260 4.105 2.174 5.275 0.015 19 0 "[ . 1 . 2]" 1
355 1 42 TRP HZ2 1 44 GLN HB2 3.365 . 4.930 4.535 3.519 4.960 0.030 19 0 "[ . 1 . 2]" 1
356 1 42 TRP HZ3 1 44 GLN HG2 3.650 . 5.500 4.229 2.669 5.537 0.037 10 0 "[ . 1 . 2]" 1
357 1 42 TRP HZ3 1 44 GLN HG3 3.610 . 5.420 4.522 3.622 5.455 0.035 1 0 "[ . 1 . 2]" 1
358 1 43 THR H 1 43 THR MG 2.980 . 4.160 1.912 1.816 2.203 . 0 0 "[ . 1 . 2]" 1
359 1 43 THR HA 1 43 THR MG 2.940 . 4.080 3.193 3.178 3.203 . 0 0 "[ . 1 . 2]" 1
360 1 43 THR HB 1 44 GLN H 3.650 . 5.500 4.045 3.803 4.256 . 0 0 "[ . 1 . 2]" 1
361 1 43 THR MG 1 44 GLN H 3.395 . 4.990 3.828 3.112 4.070 . 0 0 "[ . 1 . 2]" 1
362 1 43 THR MG 1 45 GLN H 3.565 . 5.330 3.640 2.950 3.995 . 0 0 "[ . 1 . 2]" 1
363 1 44 GLN H 1 44 GLN HB3 2.925 . 4.050 3.118 2.342 3.474 . 0 0 "[ . 1 . 2]" 1
364 1 44 GLN H 1 44 GLN HG2 3.650 . 5.500 3.539 1.902 4.572 . 0 0 "[ . 1 . 2]" 1
365 1 44 GLN H 1 44 GLN HG3 3.435 . 5.070 3.196 1.841 4.826 . 0 0 "[ . 1 . 2]" 1
366 1 44 GLN H 1 45 GLN H 3.150 . 4.500 2.434 2.051 3.282 . 0 0 "[ . 1 . 2]" 1
367 1 44 GLN HA 1 44 GLN HE21 3.520 . 5.240 4.466 2.933 5.185 . 0 0 "[ . 1 . 2]" 1
368 1 44 GLN HA 1 44 GLN HG2 3.010 . 4.220 3.305 1.946 4.240 0.020 13 0 "[ . 1 . 2]" 1
369 1 44 GLN HB2 1 44 GLN HE21 3.290 . 4.780 2.979 1.863 4.655 . 0 0 "[ . 1 . 2]" 1
370 1 44 GLN HB2 1 44 GLN HE22 3.520 . 5.240 3.976 3.171 5.265 0.025 16 0 "[ . 1 . 2]" 1
371 1 44 GLN HB3 1 44 GLN HE21 3.595 . 5.390 3.355 1.969 4.506 . 0 0 "[ . 1 . 2]" 1
372 1 44 GLN HE21 1 44 GLN HG2 2.955 . 4.110 2.907 2.250 3.621 . 0 0 "[ . 1 . 2]" 1
373 1 45 GLN H 1 45 GLN HB3 2.905 . 4.010 3.192 2.726 3.722 . 0 0 "[ . 1 . 2]" 1
374 1 45 GLN H 1 45 GLN QG 3.285 . 4.770 3.450 1.925 4.325 . 0 0 "[ . 1 . 2]" 1
375 1 45 GLN H 1 46 ILE H 3.650 . 5.500 3.878 3.774 4.550 . 0 0 "[ . 1 . 2]" 1
376 1 45 GLN HA 1 45 GLN QG 2.775 . 3.750 2.580 1.931 3.306 . 0 0 "[ . 1 . 2]" 1
377 1 45 GLN HB2 1 46 ILE H 3.455 . 5.110 4.402 3.899 4.676 . 0 0 "[ . 1 . 2]" 1
378 1 45 GLN HB3 1 46 ILE H 3.350 . 4.900 4.302 3.852 4.557 . 0 0 "[ . 1 . 2]" 1
379 1 46 ILE H 1 46 ILE MG 3.295 . 4.790 2.519 1.860 3.959 . 0 0 "[ . 1 . 2]" 1
380 1 46 ILE H 1 47 CYS H 3.650 . 5.500 2.156 1.802 4.590 . 0 0 "[ . 1 . 2]" 1
381 1 46 ILE HA 1 46 ILE MD 3.530 . 5.260 2.887 1.843 3.895 . 0 0 "[ . 1 . 2]" 1
382 1 46 ILE HA 1 46 ILE MG 2.925 . 4.050 2.969 2.252 3.199 . 0 0 "[ . 1 . 2]" 1
383 1 46 ILE HA 1 47 CYS H 2.720 . 3.640 3.500 2.238 3.592 . 0 0 "[ . 1 . 2]" 1
384 1 46 ILE HB 1 46 ILE MD 2.785 . 3.770 2.298 1.958 3.184 . 0 0 "[ . 1 . 2]" 1
385 1 46 ILE HG12 1 47 CYS H 3.185 . 4.570 4.106 2.861 4.592 0.022 2 0 "[ . 1 . 2]" 1
386 1 46 ILE HG13 1 47 CYS H 3.345 . 4.890 3.945 2.986 4.887 . 0 0 "[ . 1 . 2]" 1
387 1 46 ILE MG 1 47 CYS H 3.310 . 4.820 2.262 1.774 3.989 0.026 4 0 "[ . 1 . 2]" 1
388 1 47 CYS H 1 47 CYS HB3 3.165 . 4.530 3.254 2.768 3.677 . 0 0 "[ . 1 . 2]" 1
389 1 47 CYS HA 1 48 LEU H 2.790 . 3.780 2.301 2.209 2.511 . 0 0 "[ . 1 . 2]" 1
390 1 47 CYS HA 1 48 LEU MD1 3.650 . 5.500 3.827 2.967 4.397 . 0 0 "[ . 1 . 2]" 1
391 1 47 CYS HB2 1 48 LEU H 3.420 . 5.040 3.532 2.479 4.605 . 0 0 "[ . 1 . 2]" 1
392 1 47 CYS HB3 1 48 LEU H 3.400 . 5.000 3.732 2.692 4.351 . 0 0 "[ . 1 . 2]" 1
393 1 48 LEU H 1 48 LEU QB 2.760 . 3.720 2.120 1.921 2.364 . 0 0 "[ . 1 . 2]" 1
394 1 48 LEU H 1 48 LEU MD1 3.320 . 4.840 2.828 2.041 3.531 . 0 0 "[ . 1 . 2]" 1
395 1 48 LEU H 1 48 LEU MD2 3.495 . 5.190 3.863 1.773 4.373 0.027 9 0 "[ . 1 . 2]" 1
396 1 48 LEU H 1 48 LEU HG 3.375 . 4.950 3.684 2.999 4.309 . 0 0 "[ . 1 . 2]" 1
397 1 48 LEU HA 1 48 LEU MD1 3.160 . 4.520 2.933 1.831 3.792 . 0 0 "[ . 1 . 2]" 1
398 1 48 LEU HA 1 48 LEU MD2 3.650 . 5.500 3.181 2.191 3.677 . 0 0 "[ . 1 . 2]" 1
399 1 48 LEU QB 1 48 LEU MD1 2.855 . 3.910 2.128 1.876 2.523 . 0 0 "[ . 1 . 2]" 1
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