NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388334 |
1n1u   |
5609 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1n1u
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 348
_Distance_constraint_stats_list.Viol_count 912
_Distance_constraint_stats_list.Viol_total 1176.171
_Distance_constraint_stats_list.Viol_max 0.233
_Distance_constraint_stats_list.Viol_rms 0.0289
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0084
_Distance_constraint_stats_list.Viol_average_violations_only 0.0645
_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 1 ALA 0.086 0.070 1 0 "[ . 1 . 2]"
1 2 GLY 0.753 0.086 11 0 "[ . 1 . 2]"
1 3 GLU 5.871 0.233 16 0 "[ . 1 . 2]"
1 4 THR 5.095 0.213 7 0 "[ . 1 . 2]"
1 5 CYS 5.682 0.213 7 0 "[ . 1 . 2]"
1 6 VAL 2.796 0.100 17 0 "[ . 1 . 2]"
1 7 GLY 5.041 0.226 14 0 "[ . 1 . 2]"
1 8 GLY 6.988 0.226 14 0 "[ . 1 . 2]"
1 9 THR 3.071 0.183 18 0 "[ . 1 . 2]"
1 10 CYS 6.422 0.186 14 0 "[ . 1 . 2]"
1 11 ASN 2.958 0.186 14 0 "[ . 1 . 2]"
1 12 THR 2.886 0.163 10 0 "[ . 1 . 2]"
1 13 PRO 2.146 0.116 6 0 "[ . 1 . 2]"
1 14 GLY 1.693 0.116 6 0 "[ . 1 . 2]"
1 15 ALA 0.698 0.095 19 0 "[ . 1 . 2]"
1 16 THR 3.116 0.149 2 0 "[ . 1 . 2]"
1 17 CYS 2.637 0.149 2 0 "[ . 1 . 2]"
1 18 SER 6.746 0.233 11 0 "[ . 1 . 2]"
1 19 TRP 4.154 0.089 18 0 "[ . 1 . 2]"
1 20 PRO 6.275 0.149 2 0 "[ . 1 . 2]"
1 21 VAL 12.492 0.233 11 0 "[ . 1 . 2]"
1 22 CYS 7.819 0.233 16 0 "[ . 1 . 2]"
1 23 THR 3.122 0.095 11 0 "[ . 1 . 2]"
1 24 ARG 3.394 0.121 12 0 "[ . 1 . 2]"
1 25 ASN 0.441 0.057 20 0 "[ . 1 . 2]"
1 26 GLY 1.321 0.088 20 0 "[ . 1 . 2]"
1 27 LEU 4.388 0.121 12 0 "[ . 1 . 2]"
1 28 PRO 4.059 0.191 12 0 "[ . 1 . 2]"
1 29 VAL 5.312 0.191 12 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 1 ALA H1 1 29 VAL HA 2.100 . 2.400 2.150 2.122 2.470 0.070 1 0 "[ . 1 . 2]" 1
2 1 1 ALA H1 1 29 VAL HB 3.355 . 4.910 4.243 4.137 4.409 . 0 0 "[ . 1 . 2]" 1
3 1 1 ALA H1 1 29 VAL MG1 3.635 . 5.470 2.770 2.456 3.901 . 0 0 "[ . 1 . 2]" 1
4 1 1 ALA H1 1 29 VAL QG 3.275 . 4.750 2.722 2.437 3.631 . 0 0 "[ . 1 . 2]" 1
5 1 1 ALA H1 1 29 VAL MG2 3.635 . 5.470 4.142 4.052 4.326 . 0 0 "[ . 1 . 2]" 1
6 1 1 ALA HA 1 2 GLY H 2.720 . 3.640 2.259 2.108 3.497 . 0 0 "[ . 1 . 2]" 1
7 1 1 ALA MB 1 2 GLY H 3.000 . 4.200 3.063 1.784 3.235 0.016 1 0 "[ . 1 . 2]" 1
8 1 2 GLY H 1 3 GLU H 2.380 . 2.960 2.889 2.584 3.046 0.086 11 0 "[ . 1 . 2]" 1
9 1 2 GLY H 1 4 THR MG 4.165 . 6.530 4.865 4.150 6.186 . 0 0 "[ . 1 . 2]" 1
10 1 2 GLY H 1 21 VAL QG 4.710 . 7.620 4.888 4.249 6.522 . 0 0 "[ . 1 . 2]" 1
11 1 3 GLU H 1 21 VAL HB 3.650 . 5.500 5.376 4.903 5.564 0.064 12 0 "[ . 1 . 2]" 1
12 1 3 GLU H 1 22 CYS HB2 3.650 . 5.500 4.542 4.352 4.671 . 0 0 "[ . 1 . 2]" 1
13 1 3 GLU H 1 29 VAL QG 4.170 . 6.540 3.148 2.699 3.931 . 0 0 "[ . 1 . 2]" 1
14 1 3 GLU QB 1 22 CYS H 4.025 . 6.250 3.329 2.890 3.579 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLU QB 1 22 CYS HB2 2.315 . 2.830 2.013 1.642 2.229 0.158 18 0 "[ . 1 . 2]" 1
16 1 3 GLU QB 1 22 CYS HB3 3.405 . 5.010 3.360 2.886 3.641 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLU QB 1 29 VAL QG 3.755 . 5.710 2.000 1.791 2.519 0.009 10 0 "[ . 1 . 2]" 1
18 1 3 GLU HB2 1 22 CYS HB2 0.000 . 3.500 3.319 2.067 3.635 0.135 9 0 "[ . 1 . 2]" 1
19 1 3 GLU HB2 1 29 VAL MG1 4.670 . 7.540 2.092 1.844 2.643 . 0 0 "[ . 1 . 2]" 1
20 1 3 GLU HB2 1 29 VAL MG2 4.670 . 7.540 3.935 3.620 4.220 . 0 0 "[ . 1 . 2]" 1
21 1 3 GLU HB3 1 22 CYS HB2 0.000 . 3.500 2.038 1.664 2.250 . 0 0 "[ . 1 . 2]" 1
22 1 3 GLU HB3 1 29 VAL MG1 4.670 . 7.540 2.748 2.123 3.670 . 0 0 "[ . 1 . 2]" 1
23 1 3 GLU HB3 1 29 VAL MG2 4.670 . 7.540 3.656 3.325 4.536 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLU QG 1 22 CYS HB2 3.125 . 4.450 2.219 1.775 3.406 0.025 9 0 "[ . 1 . 2]" 1
25 1 3 GLU QG 1 22 CYS HB3 3.345 . 4.890 2.966 2.514 4.341 . 0 0 "[ . 1 . 2]" 1
26 1 3 GLU QG 1 29 VAL QG 4.095 . 6.390 2.583 1.784 3.539 0.016 18 0 "[ . 1 . 2]" 1
27 1 3 GLU HG2 1 22 CYS H 3.650 . 5.500 4.922 4.049 5.733 0.233 16 0 "[ . 1 . 2]" 1
28 1 3 GLU HG2 1 29 VAL MG1 5.025 . 8.250 2.943 2.309 4.124 . 0 0 "[ . 1 . 2]" 1
29 1 3 GLU HG2 1 29 VAL MG2 5.025 . 8.250 3.862 3.094 4.989 . 0 0 "[ . 1 . 2]" 1
30 1 3 GLU HG3 1 22 CYS H 3.650 . 5.500 4.511 3.813 5.554 0.054 2 0 "[ . 1 . 2]" 1
31 1 3 GLU HG3 1 29 VAL MG1 5.025 . 8.250 3.578 1.804 4.307 . 0 0 "[ . 1 . 2]" 1
32 1 3 GLU HG3 1 29 VAL MG2 5.025 . 8.250 4.436 3.331 5.604 . 0 0 "[ . 1 . 2]" 1
33 1 3 GLU O 1 22 CYS H 1.900 . 2.000 2.068 1.873 2.151 0.151 11 0 "[ . 1 . 2]" 1
34 1 3 GLU O 1 22 CYS N 2.400 . 3.000 2.892 2.798 3.002 0.002 18 0 "[ . 1 . 2]" 1
35 1 4 THR H 1 6 VAL QG 4.710 . 7.620 4.963 4.845 5.073 . 0 0 "[ . 1 . 2]" 1
36 1 4 THR HA 1 4 THR HB 2.365 . 2.930 2.509 2.479 2.535 . 0 0 "[ . 1 . 2]" 1
37 1 4 THR HA 1 5 CYS H 2.100 . 2.400 2.275 2.225 2.303 . 0 0 "[ . 1 . 2]" 1
38 1 4 THR HA 1 21 VAL HA 2.440 . 3.080 1.722 1.662 1.785 0.138 17 0 "[ . 1 . 2]" 1
39 1 4 THR HA 1 21 VAL HB 3.650 . 5.500 3.638 3.425 3.899 . 0 0 "[ . 1 . 2]" 1
40 1 4 THR HA 1 21 VAL QG 0.000 . 6.000 2.925 2.780 3.027 . 0 0 "[ . 1 . 2]" 1
41 1 4 THR HA 1 22 CYS H 2.425 . 3.050 3.074 2.835 3.123 0.073 16 0 "[ . 1 . 2]" 1
42 1 4 THR HB 1 5 CYS H 2.145 . 2.490 2.629 2.591 2.703 0.213 7 0 "[ . 1 . 2]" 1
43 1 4 THR HB 1 6 VAL H 2.720 . 3.640 2.647 2.588 2.728 . 0 0 "[ . 1 . 2]" 1
44 1 4 THR HB 1 20 PRO HB2 3.075 . 4.350 3.776 3.573 3.942 . 0 0 "[ . 1 . 2]" 1
45 1 4 THR HB 1 20 PRO HB3 3.650 . 5.500 5.340 5.119 5.503 0.003 12 0 "[ . 1 . 2]" 1
46 1 4 THR MG 1 5 CYS H 3.250 . 4.700 3.603 3.517 3.700 . 0 0 "[ . 1 . 2]" 1
47 1 4 THR MG 1 6 VAL H 4.165 . 6.530 4.277 4.225 4.333 . 0 0 "[ . 1 . 2]" 1
48 1 4 THR MG 1 20 PRO HB2 3.825 . 5.850 3.862 3.649 4.215 . 0 0 "[ . 1 . 2]" 1
49 1 4 THR MG 1 20 PRO HB3 4.055 . 6.310 5.381 5.207 5.693 . 0 0 "[ . 1 . 2]" 1
50 1 4 THR MG 1 21 VAL H 4.165 . 6.530 5.091 4.878 5.276 . 0 0 "[ . 1 . 2]" 1
51 1 4 THR MG 1 21 VAL HB 4.165 . 6.530 4.184 3.916 4.412 . 0 0 "[ . 1 . 2]" 1
52 1 4 THR MG 1 22 CYS H 4.100 . 6.400 4.366 4.267 4.475 . 0 0 "[ . 1 . 2]" 1
53 1 5 CYS H 1 6 VAL H 2.650 . 3.500 2.742 2.680 2.803 . 0 0 "[ . 1 . 2]" 1
54 1 5 CYS H 1 6 VAL QG 4.665 . 7.530 3.222 3.122 3.355 . 0 0 "[ . 1 . 2]" 1
55 1 5 CYS H 1 20 PRO HA 2.985 . 4.170 3.473 3.272 3.586 . 0 0 "[ . 1 . 2]" 1
56 1 5 CYS H 1 20 PRO HB2 3.570 . 5.340 4.027 3.847 4.180 . 0 0 "[ . 1 . 2]" 1
57 1 5 CYS H 1 20 PRO HB3 3.650 . 5.500 5.079 4.872 5.226 . 0 0 "[ . 1 . 2]" 1
58 1 5 CYS H 1 20 PRO O 1.900 . 2.000 2.016 1.993 2.045 0.045 17 0 "[ . 1 . 2]" 1
59 1 5 CYS H 1 21 VAL H 2.780 . 3.760 3.595 3.512 3.672 . 0 0 "[ . 1 . 2]" 1
60 1 5 CYS H 1 21 VAL QG 4.710 . 7.620 3.663 3.577 3.727 . 0 0 "[ . 1 . 2]" 1
61 1 5 CYS H 1 22 CYS HB2 3.650 . 5.500 5.288 5.153 5.530 0.030 7 0 "[ . 1 . 2]" 1
62 1 5 CYS HA 1 6 VAL H 2.250 . 2.700 2.774 2.752 2.800 0.100 17 0 "[ . 1 . 2]" 1
63 1 5 CYS HA 1 7 GLY H 3.245 . 4.690 3.513 3.443 3.578 . 0 0 "[ . 1 . 2]" 1
64 1 5 CYS HA 1 9 THR H 2.920 . 4.040 3.106 2.857 3.417 . 0 0 "[ . 1 . 2]" 1
65 1 5 CYS QB 1 6 VAL H 3.280 . 4.760 3.883 3.862 3.900 . 0 0 "[ . 1 . 2]" 1
66 1 5 CYS QB 1 8 GLY H 3.175 . 4.550 4.208 4.146 4.313 . 0 0 "[ . 1 . 2]" 1
67 1 5 CYS QB 1 9 THR H 3.265 . 4.730 4.436 4.246 4.732 0.002 8 0 "[ . 1 . 2]" 1
68 1 5 CYS QB 1 10 CYS H 4.090 . 6.380 5.393 4.804 5.872 . 0 0 "[ . 1 . 2]" 1
69 1 5 CYS QB 1 18 SER H 4.090 . 6.380 2.644 2.554 2.864 . 0 0 "[ . 1 . 2]" 1
70 1 5 CYS QB 1 19 TRP HD1 3.885 . 5.970 3.657 3.440 3.803 . 0 0 "[ . 1 . 2]" 1
71 1 5 CYS QB 1 19 TRP HE1 4.090 . 6.380 5.373 5.144 5.508 . 0 0 "[ . 1 . 2]" 1
72 1 5 CYS QB 1 19 TRP HE3 4.090 . 6.380 6.430 6.398 6.452 0.072 2 0 "[ . 1 . 2]" 1
73 1 5 CYS N 1 20 PRO O 2.400 . 3.000 2.928 2.906 2.952 . 0 0 "[ . 1 . 2]" 1
74 1 6 VAL H 1 8 GLY H 0.000 . 5.000 3.892 3.742 4.033 . 0 0 "[ . 1 . 2]" 1
75 1 6 VAL H 1 9 THR H 3.400 . 5.000 4.786 4.603 5.011 0.011 17 0 "[ . 1 . 2]" 1
76 1 6 VAL HA 1 7 GLY H 0.000 . 3.500 3.521 3.510 3.526 0.026 18 0 "[ . 1 . 2]" 1
77 1 6 VAL HA 1 8 GLY H 2.795 . 3.790 3.670 3.566 3.798 0.008 18 0 "[ . 1 . 2]" 1
78 1 6 VAL HA 1 19 TRP HD1 3.400 . 5.000 3.517 3.370 3.617 . 0 0 "[ . 1 . 2]" 1
79 1 6 VAL HA 1 19 TRP HE1 2.625 . 3.450 2.391 2.297 2.507 . 0 0 "[ . 1 . 2]" 1
80 1 6 VAL HA 1 19 TRP HZ2 3.355 . 4.910 3.672 3.561 3.727 . 0 0 "[ . 1 . 2]" 1
81 1 6 VAL HA 1 20 PRO HB2 3.620 . 5.440 3.834 3.633 4.091 . 0 0 "[ . 1 . 2]" 1
82 1 6 VAL HA 1 20 PRO HB3 3.465 . 5.130 3.713 3.481 4.074 . 0 0 "[ . 1 . 2]" 1
83 1 6 VAL HB 1 7 GLY H 0.000 . 5.000 2.633 2.578 2.692 . 0 0 "[ . 1 . 2]" 1
84 1 6 VAL HB 1 19 TRP HZ2 3.650 . 5.500 5.543 5.530 5.561 0.061 12 0 "[ . 1 . 2]" 1
85 1 6 VAL QG 1 7 GLY H 0.000 . 7.500 3.282 3.242 3.329 . 0 0 "[ . 1 . 2]" 1
86 1 6 VAL QG 1 19 TRP HE1 4.710 . 7.620 3.015 2.749 3.218 . 0 0 "[ . 1 . 2]" 1
87 1 6 VAL QG 1 19 TRP HH2 0.000 . 6.000 4.040 3.962 4.101 . 0 0 "[ . 1 . 2]" 1
88 1 6 VAL QG 1 19 TRP HZ2 3.830 . 5.860 2.705 2.573 2.818 . 0 0 "[ . 1 . 2]" 1
89 1 6 VAL QG 1 20 PRO HA 4.710 . 7.620 3.403 3.269 3.537 . 0 0 "[ . 1 . 2]" 1
90 1 6 VAL QG 1 20 PRO HB2 3.920 . 6.040 2.348 2.188 2.485 . 0 0 "[ . 1 . 2]" 1
91 1 6 VAL QG 1 20 PRO HB3 4.710 . 7.620 3.052 2.820 3.192 . 0 0 "[ . 1 . 2]" 1
92 1 6 VAL QG 1 20 PRO HD2 4.710 . 7.620 5.451 5.364 5.608 . 0 0 "[ . 1 . 2]" 1
93 1 6 VAL QG 1 20 PRO HD3 4.710 . 7.620 5.468 5.359 5.593 . 0 0 "[ . 1 . 2]" 1
94 1 7 GLY H 1 8 GLY H 2.455 . 3.110 2.580 2.453 2.688 . 0 0 "[ . 1 . 2]" 1
95 1 7 GLY H 1 9 THR H 3.090 . 4.380 3.412 3.341 3.488 . 0 0 "[ . 1 . 2]" 1
96 1 7 GLY QA 1 9 THR H 3.390 . 4.980 3.479 3.269 3.721 . 0 0 "[ . 1 . 2]" 1
97 1 7 GLY HA2 1 8 GLY H 2.455 . 3.110 3.144 3.103 3.209 0.099 8 0 "[ . 1 . 2]" 1
98 1 7 GLY HA3 1 8 GLY H 2.455 . 3.110 3.307 3.253 3.336 0.226 14 0 "[ . 1 . 2]" 1
99 1 8 GLY H 1 9 THR H 2.285 . 2.770 2.543 2.484 2.595 . 0 0 "[ . 1 . 2]" 1
100 1 8 GLY H 1 9 THR MG 4.165 . 6.530 5.115 4.726 5.322 . 0 0 "[ . 1 . 2]" 1
101 1 8 GLY H 1 19 TRP HD1 3.465 . 5.130 3.524 3.218 3.870 . 0 0 "[ . 1 . 2]" 1
102 1 8 GLY QA 1 19 TRP HD1 3.320 . 4.840 3.299 2.955 3.772 . 0 0 "[ . 1 . 2]" 1
103 1 8 GLY HA2 1 9 THR H 2.535 . 3.270 3.062 2.902 3.266 . 0 0 "[ . 1 . 2]" 1
104 1 8 GLY HA2 1 19 TRP HD1 3.650 . 5.500 3.389 2.998 3.936 . 0 0 "[ . 1 . 2]" 1
105 1 8 GLY HA3 1 9 THR H 2.535 . 3.270 3.387 3.288 3.453 0.183 18 0 "[ . 1 . 2]" 1
106 1 8 GLY HA3 1 19 TRP HD1 3.650 . 5.500 4.561 4.188 4.936 . 0 0 "[ . 1 . 2]" 1
107 1 9 THR H 1 10 CYS H 3.075 . 4.350 4.314 4.297 4.333 . 0 0 "[ . 1 . 2]" 1
108 1 9 THR HA 1 10 CYS H 2.335 . 2.870 2.241 2.212 2.267 . 0 0 "[ . 1 . 2]" 1
109 1 9 THR HB 1 10 CYS H 2.335 . 2.870 2.905 2.885 2.920 0.050 16 0 "[ . 1 . 2]" 1
110 1 9 THR MG 1 10 CYS H 3.235 . 4.670 3.462 3.187 3.736 . 0 0 "[ . 1 . 2]" 1
111 1 10 CYS H 1 15 ALA MB 4.165 . 6.530 4.442 4.136 4.656 . 0 0 "[ . 1 . 2]" 1
112 1 10 CYS HA 1 11 ASN H 2.225 . 2.650 2.376 2.302 2.462 . 0 0 "[ . 1 . 2]" 1
113 1 10 CYS HA 1 12 THR H 2.935 . 4.070 4.149 4.109 4.233 0.163 10 0 "[ . 1 . 2]" 1
114 1 10 CYS HB2 1 11 ASN H 2.470 . 3.140 3.288 3.250 3.326 0.186 14 0 "[ . 1 . 2]" 1
115 1 10 CYS HB2 1 12 THR H 2.520 . 3.240 3.281 3.243 3.311 0.071 19 0 "[ . 1 . 2]" 1
116 1 10 CYS HB2 1 15 ALA H 3.650 . 5.500 4.120 3.991 4.204 . 0 0 "[ . 1 . 2]" 1
117 1 10 CYS HB2 1 15 ALA MB 2.830 . 3.860 2.366 2.196 2.502 . 0 0 "[ . 1 . 2]" 1
118 1 10 CYS HB3 1 11 ASN H 2.860 . 3.920 2.414 2.195 2.572 . 0 0 "[ . 1 . 2]" 1
119 1 10 CYS HB3 1 12 THR H 2.905 . 4.010 2.830 2.610 3.011 . 0 0 "[ . 1 . 2]" 1
120 1 10 CYS HB3 1 15 ALA H 3.650 . 5.500 5.496 5.302 5.531 0.031 14 0 "[ . 1 . 2]" 1
121 1 10 CYS HB3 1 15 ALA MB 2.955 . 4.110 2.989 2.887 3.090 . 0 0 "[ . 1 . 2]" 1
122 1 10 CYS HB3 1 22 CYS HB3 2.640 . 3.480 3.305 3.134 3.510 0.030 11 0 "[ . 1 . 2]" 1
123 1 11 ASN H 1 12 THR H 2.270 . 2.740 2.179 2.032 2.320 . 0 0 "[ . 1 . 2]" 1
124 1 11 ASN H 1 12 THR MG 3.900 . 6.000 5.507 5.373 5.673 . 0 0 "[ . 1 . 2]" 1
125 1 12 THR H 1 13 PRO QD 4.090 . 6.380 4.235 4.180 4.323 . 0 0 "[ . 1 . 2]" 1
126 1 12 THR H 1 15 ALA MB 3.530 . 5.260 3.644 3.501 3.920 . 0 0 "[ . 1 . 2]" 1
127 1 12 THR HA 1 13 PRO HD2 2.160 . 2.520 2.346 1.972 2.566 0.046 10 0 "[ . 1 . 2]" 1
128 1 12 THR HA 1 13 PRO QD 2.050 . 2.300 1.858 1.791 1.967 0.009 1 0 "[ . 1 . 2]" 1
129 1 12 THR HA 1 13 PRO HD3 2.160 . 2.520 2.069 1.828 2.421 . 0 0 "[ . 1 . 2]" 1
130 1 12 THR HA 1 13 PRO HG2 3.650 . 5.500 4.312 4.176 4.380 . 0 0 "[ . 1 . 2]" 1
131 1 12 THR HA 1 13 PRO HG3 3.650 . 5.500 4.184 4.023 4.400 . 0 0 "[ . 1 . 2]" 1
132 1 12 THR HB 1 15 ALA H 3.170 . 4.540 4.404 4.173 4.562 0.022 11 0 "[ . 1 . 2]" 1
133 1 12 THR HB 1 15 ALA MB 2.875 . 3.950 2.174 1.863 2.656 . 0 0 "[ . 1 . 2]" 1
134 1 12 THR HB 1 29 VAL MG1 3.530 . 5.260 3.775 2.307 5.244 . 0 0 "[ . 1 . 2]" 1
135 1 12 THR HB 1 29 VAL QG 3.370 . 4.940 3.334 2.274 4.294 . 0 0 "[ . 1 . 2]" 1
136 1 12 THR HB 1 29 VAL MG2 3.530 . 5.260 3.784 2.935 4.753 . 0 0 "[ . 1 . 2]" 1
137 1 12 THR MG 1 13 PRO HD2 4.165 . 6.530 2.128 1.802 2.436 . 0 0 "[ . 1 . 2]" 1
138 1 12 THR MG 1 13 PRO QD 3.960 . 6.120 2.096 1.795 2.373 0.005 2 0 "[ . 1 . 2]" 1
139 1 12 THR MG 1 13 PRO HD3 4.165 . 6.530 3.248 2.975 3.573 . 0 0 "[ . 1 . 2]" 1
140 1 12 THR MG 1 14 GLY H 4.165 . 6.530 4.955 4.733 5.344 . 0 0 "[ . 1 . 2]" 1
141 1 12 THR MG 1 24 ARG HD2 0.000 . 6.500 3.647 1.758 5.542 . 0 0 "[ . 1 . 2]" 1
142 1 12 THR MG 1 24 ARG HD3 0.000 . 6.500 3.237 1.992 5.568 . 0 0 "[ . 1 . 2]" 1
143 1 12 THR MG 1 24 ARG HE 4.165 . 6.530 3.594 2.319 5.491 . 0 0 "[ . 1 . 2]" 1
144 1 13 PRO HA 1 14 GLY H 2.100 . 2.400 2.128 2.102 2.184 . 0 0 "[ . 1 . 2]" 1
145 1 13 PRO HA 1 15 ALA H 2.780 . 3.760 3.651 3.321 3.777 0.017 15 0 "[ . 1 . 2]" 1
146 1 13 PRO HB2 1 14 GLY H 2.795 . 3.790 3.637 3.269 3.812 0.022 15 0 "[ . 1 . 2]" 1
147 1 13 PRO HB3 1 14 GLY H 2.890 . 3.980 3.661 3.423 3.936 . 0 0 "[ . 1 . 2]" 1
148 1 13 PRO HG2 1 14 GLY H 3.650 . 5.500 5.335 4.900 5.612 0.112 15 0 "[ . 1 . 2]" 1
149 1 13 PRO HG3 1 14 GLY H 3.650 . 5.500 5.306 5.014 5.616 0.116 6 0 "[ . 1 . 2]" 1
150 1 14 GLY H 1 15 ALA H 2.365 . 2.930 2.593 2.523 2.700 . 0 0 "[ . 1 . 2]" 1
151 1 14 GLY H 1 15 ALA MB 4.165 . 6.530 4.245 4.156 4.374 . 0 0 "[ . 1 . 2]" 1
152 1 15 ALA HA 1 16 THR H 2.485 . 3.170 2.206 2.161 2.254 . 0 0 "[ . 1 . 2]" 1
153 1 15 ALA HA 1 23 THR H 3.650 . 5.500 4.954 4.737 5.161 . 0 0 "[ . 1 . 2]" 1
154 1 15 ALA HA 1 24 ARG HA 3.450 . 5.100 3.357 2.377 3.658 . 0 0 "[ . 1 . 2]" 1
155 1 15 ALA HA 1 24 ARG QB 3.035 . 4.270 3.142 2.438 4.316 0.046 9 0 "[ . 1 . 2]" 1
156 1 15 ALA HA 1 24 ARG HD2 3.650 . 5.500 4.145 2.405 5.553 0.053 12 0 "[ . 1 . 2]" 1
157 1 15 ALA HA 1 24 ARG HD3 3.650 . 5.500 3.755 1.894 5.385 . 0 0 "[ . 1 . 2]" 1
158 1 15 ALA HA 1 24 ARG HG2 3.355 . 4.910 4.364 2.411 5.005 0.095 19 0 "[ . 1 . 2]" 1
159 1 15 ALA HA 1 24 ARG QG 3.215 . 4.630 3.043 2.246 4.080 . 0 0 "[ . 1 . 2]" 1
160 1 15 ALA HA 1 24 ARG HG3 3.355 . 4.910 3.285 2.258 4.965 0.055 16 0 "[ . 1 . 2]" 1
161 1 15 ALA HA 1 29 VAL QG 4.880 . 7.960 4.226 3.271 5.289 . 0 0 "[ . 1 . 2]" 1
162 1 15 ALA MB 1 22 CYS HA 3.590 . 5.380 4.403 4.245 4.588 . 0 0 "[ . 1 . 2]" 1
163 1 15 ALA MB 1 22 CYS HB2 3.450 . 5.100 3.965 3.595 4.575 . 0 0 "[ . 1 . 2]" 1
164 1 15 ALA MB 1 22 CYS HB3 2.830 . 3.860 2.678 2.326 3.127 . 0 0 "[ . 1 . 2]" 1
165 1 15 ALA MB 1 23 THR H 4.165 . 6.530 3.735 3.461 3.888 . 0 0 "[ . 1 . 2]" 1
166 1 15 ALA MB 1 24 ARG H 4.165 . 6.530 5.090 4.324 5.447 . 0 0 "[ . 1 . 2]" 1
167 1 15 ALA MB 1 24 ARG HA 4.165 . 6.530 4.231 3.410 4.649 . 0 0 "[ . 1 . 2]" 1
168 1 15 ALA MB 1 24 ARG HD2 0.000 . 6.500 4.344 2.967 5.545 . 0 0 "[ . 1 . 2]" 1
169 1 15 ALA MB 1 24 ARG HD3 0.000 . 6.500 3.872 2.580 5.685 . 0 0 "[ . 1 . 2]" 1
170 1 16 THR H 1 22 CYS HA 3.650 . 5.500 5.196 5.060 5.518 0.018 2 0 "[ . 1 . 2]" 1
171 1 16 THR H 1 23 THR O 1.900 . 2.000 1.779 1.749 1.862 0.051 17 0 "[ . 1 . 2]" 1
172 1 16 THR H 1 24 ARG HA 3.605 . 5.410 2.958 2.569 3.131 . 0 0 "[ . 1 . 2]" 1
173 1 16 THR HA 1 17 CYS H 2.180 . 2.560 2.267 2.238 2.296 . 0 0 "[ . 1 . 2]" 1
174 1 16 THR HB 1 17 CYS H 2.610 . 3.420 3.548 3.525 3.569 0.149 2 0 "[ . 1 . 2]" 1
175 1 16 THR HB 1 23 THR H 3.650 . 5.500 3.418 3.217 3.780 . 0 0 "[ . 1 . 2]" 1
176 1 16 THR MG 1 17 CYS H 3.340 . 4.880 2.162 1.962 2.404 . 0 0 "[ . 1 . 2]" 1
177 1 16 THR MG 1 18 SER H 4.165 . 6.530 5.234 5.127 5.344 . 0 0 "[ . 1 . 2]" 1
178 1 16 THR MG 1 23 THR H 4.165 . 6.530 4.642 4.473 4.937 . 0 0 "[ . 1 . 2]" 1
179 1 16 THR N 1 23 THR O 2.400 . 3.000 2.648 2.622 2.684 . 0 0 "[ . 1 . 2]" 1
180 1 16 THR O 1 23 THR H 1.900 . 2.000 1.829 1.778 1.895 0.022 19 0 "[ . 1 . 2]" 1
181 1 16 THR O 1 23 THR N 2.400 . 3.000 2.802 2.762 2.867 . 0 0 "[ . 1 . 2]" 1
182 1 17 CYS HA 1 18 SER H 2.210 . 2.620 2.138 2.095 2.160 . 0 0 "[ . 1 . 2]" 1
183 1 17 CYS HA 1 22 CYS HA 2.765 . 3.730 2.807 2.690 2.869 . 0 0 "[ . 1 . 2]" 1
184 1 17 CYS HA 1 23 THR H 3.555 . 5.310 3.661 3.438 3.862 . 0 0 "[ . 1 . 2]" 1
185 1 17 CYS HB2 1 18 SER H 2.970 . 4.140 4.125 4.075 4.168 0.028 14 0 "[ . 1 . 2]" 1
186 1 17 CYS HB3 1 18 SER H 2.935 . 4.070 4.021 3.987 4.099 0.029 2 0 "[ . 1 . 2]" 1
187 1 18 SER H 1 19 TRP H 3.400 . 5.000 2.875 2.795 3.058 . 0 0 "[ . 1 . 2]" 1
188 1 18 SER H 1 21 VAL H 2.920 . 4.040 3.771 3.700 3.853 . 0 0 "[ . 1 . 2]" 1
189 1 18 SER H 1 21 VAL HB 3.555 . 5.310 5.385 5.363 5.405 0.095 17 0 "[ . 1 . 2]" 1
190 1 18 SER H 1 21 VAL QG 4.710 . 7.620 3.890 3.787 3.982 . 0 0 "[ . 1 . 2]" 1
191 1 18 SER H 1 21 VAL O 1.900 . 2.000 1.862 1.827 1.929 . 0 0 "[ . 1 . 2]" 1
192 1 18 SER H 1 22 CYS H 3.340 . 4.880 4.742 4.665 4.831 . 0 0 "[ . 1 . 2]" 1
193 1 18 SER H 1 22 CYS HA 2.550 . 3.300 2.711 2.602 2.832 . 0 0 "[ . 1 . 2]" 1
194 1 18 SER H 1 23 THR MG 3.930 . 6.060 4.631 4.173 4.892 . 0 0 "[ . 1 . 2]" 1
195 1 18 SER HA 1 19 TRP H 2.250 . 2.700 2.483 2.452 2.510 . 0 0 "[ . 1 . 2]" 1
196 1 18 SER HA 1 19 TRP QB 3.330 . 4.860 4.179 4.158 4.201 . 0 0 "[ . 1 . 2]" 1
197 1 18 SER HA 1 21 VAL H 3.110 . 4.420 4.623 4.605 4.653 0.233 11 0 "[ . 1 . 2]" 1
198 1 18 SER QB 1 21 VAL H 3.110 . 4.420 3.523 3.478 3.572 . 0 0 "[ . 1 . 2]" 1
199 1 18 SER HB2 1 19 TRP H 0.000 . 5.000 4.387 4.366 4.427 . 0 0 "[ . 1 . 2]" 1
200 1 18 SER HB2 1 21 VAL H 3.185 . 4.570 3.730 3.653 3.840 . 0 0 "[ . 1 . 2]" 1
201 1 18 SER HB2 1 21 VAL HB 3.650 . 5.500 4.257 4.159 4.455 . 0 0 "[ . 1 . 2]" 1
202 1 18 SER HB2 1 21 VAL QG 3.650 . 5.500 2.402 2.139 2.582 . 0 0 "[ . 1 . 2]" 1
203 1 18 SER HB2 1 23 THR MG 3.400 . 5.000 2.646 2.391 2.874 . 0 0 "[ . 1 . 2]" 1
204 1 18 SER HB3 1 19 TRP H 0.000 . 5.000 4.368 4.327 4.392 . 0 0 "[ . 1 . 2]" 1
205 1 18 SER HB3 1 21 VAL H 3.185 . 4.570 4.335 4.237 4.376 . 0 0 "[ . 1 . 2]" 1
206 1 18 SER HB3 1 21 VAL HB 3.650 . 5.500 5.541 5.523 5.569 0.069 19 0 "[ . 1 . 2]" 1
207 1 18 SER HB3 1 21 VAL QG 3.650 . 5.500 3.026 2.922 3.146 . 0 0 "[ . 1 . 2]" 1
208 1 18 SER HB3 1 23 THR MG 3.400 . 5.000 3.118 2.873 3.359 . 0 0 "[ . 1 . 2]" 1
209 1 18 SER N 1 21 VAL O 2.400 . 3.000 2.700 2.674 2.726 . 0 0 "[ . 1 . 2]" 1
210 1 18 SER O 1 21 VAL H 1.900 . 2.000 1.786 1.781 1.790 0.019 8 0 "[ . 1 . 2]" 1
211 1 18 SER O 1 21 VAL N 2.400 . 3.000 2.731 2.716 2.745 . 0 0 "[ . 1 . 2]" 1
212 1 19 TRP H 1 20 PRO QD 3.610 . 5.420 5.377 5.369 5.381 . 0 0 "[ . 1 . 2]" 1
213 1 19 TRP HA 1 19 TRP HD1 2.830 . 3.860 3.240 3.207 3.260 . 0 0 "[ . 1 . 2]" 1
214 1 19 TRP HA 1 19 TRP HE3 3.230 . 4.660 4.138 4.129 4.153 . 0 0 "[ . 1 . 2]" 1
215 1 19 TRP HA 1 20 PRO HA 2.100 . 2.400 1.733 1.711 1.752 0.089 18 0 "[ . 1 . 2]" 1
216 1 19 TRP HA 1 21 VAL H 2.395 . 2.990 2.581 2.538 2.610 . 0 0 "[ . 1 . 2]" 1
217 1 19 TRP QB 1 20 PRO HA 3.250 . 4.700 3.423 3.375 3.469 . 0 0 "[ . 1 . 2]" 1
218 1 19 TRP QB 1 20 PRO HB3 4.090 . 6.380 4.529 4.510 4.546 . 0 0 "[ . 1 . 2]" 1
219 1 19 TRP QB 1 21 VAL H 3.700 . 5.600 4.330 4.317 4.358 . 0 0 "[ . 1 . 2]" 1
220 1 19 TRP HD1 1 20 PRO HA 2.890 . 3.980 3.632 3.607 3.656 . 0 0 "[ . 1 . 2]" 1
221 1 19 TRP HE1 1 20 PRO HA 3.650 . 5.500 4.250 4.175 4.334 . 0 0 "[ . 1 . 2]" 1
222 1 19 TRP HE1 1 20 PRO HB2 3.650 . 5.500 5.539 5.521 5.544 0.044 6 0 "[ . 1 . 2]" 1
223 1 19 TRP HE1 1 20 PRO HB3 3.650 . 5.500 4.664 4.555 4.783 . 0 0 "[ . 1 . 2]" 1
224 1 19 TRP HE3 1 20 PRO HA 3.650 . 5.500 3.835 3.713 3.967 . 0 0 "[ . 1 . 2]" 1
225 1 19 TRP HE3 1 20 PRO HD2 3.155 . 4.510 4.518 4.504 4.537 0.027 8 0 "[ . 1 . 2]" 1
226 1 19 TRP HE3 1 20 PRO QD 2.815 . 3.830 2.984 2.970 3.007 . 0 0 "[ . 1 . 2]" 1
227 1 19 TRP HE3 1 20 PRO HD3 3.155 . 4.510 3.028 3.013 3.052 . 0 0 "[ . 1 . 2]" 1
228 1 19 TRP HZ2 1 20 PRO HB3 0.000 . 5.000 4.144 4.102 4.201 . 0 0 "[ . 1 . 2]" 1
229 1 19 TRP HZ3 1 20 PRO HD3 0.000 . 6.000 3.964 3.922 4.036 . 0 0 "[ . 1 . 2]" 1
230 1 20 PRO HA 1 21 VAL H 2.535 . 3.270 3.070 3.024 3.123 . 0 0 "[ . 1 . 2]" 1
231 1 20 PRO HA 1 21 VAL QG 4.710 . 7.620 4.132 4.069 4.191 . 0 0 "[ . 1 . 2]" 1
232 1 20 PRO HB2 1 21 VAL H 3.030 . 4.260 4.308 4.287 4.327 0.067 18 0 "[ . 1 . 2]" 1
233 1 20 PRO HB2 1 21 VAL QG 4.620 . 7.440 3.749 3.640 3.850 . 0 0 "[ . 1 . 2]" 1
234 1 20 PRO HB3 1 21 VAL H 3.155 . 4.510 4.644 4.634 4.659 0.149 2 0 "[ . 1 . 2]" 1
235 1 20 PRO HB3 1 21 VAL QG 4.710 . 7.620 4.642 4.600 4.695 . 0 0 "[ . 1 . 2]" 1
236 1 20 PRO QD 1 21 VAL H 3.110 . 4.420 3.023 2.956 3.098 . 0 0 "[ . 1 . 2]" 1
237 1 20 PRO QD 1 21 VAL QG 4.415 . 7.030 2.650 2.522 2.748 . 0 0 "[ . 1 . 2]" 1
238 1 20 PRO HD2 1 21 VAL QG 4.710 . 7.620 2.692 2.554 2.793 . 0 0 "[ . 1 . 2]" 1
239 1 20 PRO HD3 1 21 VAL QG 4.710 . 7.620 3.975 3.895 4.072 . 0 0 "[ . 1 . 2]" 1
240 1 20 PRO QG 1 21 VAL H 3.285 . 4.770 3.941 3.830 4.050 . 0 0 "[ . 1 . 2]" 1
241 1 20 PRO HG2 1 21 VAL H 3.650 . 5.500 4.111 3.977 4.239 . 0 0 "[ . 1 . 2]" 1
242 1 20 PRO HG3 1 21 VAL H 3.650 . 5.500 5.062 4.996 5.137 . 0 0 "[ . 1 . 2]" 1
243 1 21 VAL HA 1 22 CYS H 2.315 . 2.830 2.557 2.390 2.677 . 0 0 "[ . 1 . 2]" 1
244 1 21 VAL HB 1 22 CYS H 2.210 . 2.620 2.002 1.782 2.376 0.018 12 0 "[ . 1 . 2]" 1
245 1 21 VAL HB 1 23 THR MG 3.590 . 5.380 4.170 3.936 4.456 . 0 0 "[ . 1 . 2]" 1
246 1 21 VAL HB 1 28 PRO HA 3.650 . 5.500 5.065 4.884 5.391 . 0 0 "[ . 1 . 2]" 1
247 1 21 VAL QG 1 22 CYS H 3.735 . 5.670 2.975 2.838 3.137 . 0 0 "[ . 1 . 2]" 1
248 1 21 VAL QG 1 22 CYS HA 0.000 . 6.000 3.989 3.827 4.196 . 0 0 "[ . 1 . 2]" 1
249 1 21 VAL QG 1 28 PRO HA 4.430 . 7.060 4.265 3.933 4.499 . 0 0 "[ . 1 . 2]" 1
250 1 21 VAL QG 1 28 PRO HB3 3.675 . 5.550 3.439 3.006 3.851 . 0 0 "[ . 1 . 2]" 1
251 1 21 VAL QG 1 28 PRO HG2 4.650 . 7.500 5.293 4.878 5.866 . 0 0 "[ . 1 . 2]" 1
252 1 21 VAL QG 1 28 PRO QG 4.405 . 7.010 4.341 3.992 4.833 . 0 0 "[ . 1 . 2]" 1
253 1 21 VAL QG 1 28 PRO HG3 4.650 . 7.500 4.614 4.237 5.201 . 0 0 "[ . 1 . 2]" 1
254 1 22 CYS H 1 23 THR MG 4.165 . 6.530 4.252 3.960 4.513 . 0 0 "[ . 1 . 2]" 1
255 1 22 CYS H 1 29 VAL HB 3.230 . 4.660 3.986 3.627 4.472 . 0 0 "[ . 1 . 2]" 1
256 1 22 CYS H 1 29 VAL QG 4.880 . 7.960 4.360 4.155 4.447 . 0 0 "[ . 1 . 2]" 1
257 1 22 CYS HA 1 23 THR H 2.660 . 3.520 2.243 2.197 2.281 . 0 0 "[ . 1 . 2]" 1
258 1 22 CYS HA 1 23 THR MG 3.650 . 5.500 3.856 3.720 4.035 . 0 0 "[ . 1 . 2]" 1
259 1 22 CYS HB2 1 23 THR H 3.650 . 5.500 4.004 3.906 4.107 . 0 0 "[ . 1 . 2]" 1
260 1 22 CYS HB2 1 29 VAL H 3.650 . 5.500 4.201 3.964 4.610 . 0 0 "[ . 1 . 2]" 1
261 1 22 CYS HB2 1 29 VAL MG1 3.560 . 5.320 3.876 3.561 4.137 . 0 0 "[ . 1 . 2]" 1
262 1 22 CYS HB2 1 29 VAL QG 3.325 . 4.850 3.265 3.042 3.430 . 0 0 "[ . 1 . 2]" 1
263 1 22 CYS HB2 1 29 VAL MG2 3.560 . 5.320 3.534 3.245 3.912 . 0 0 "[ . 1 . 2]" 1
264 1 22 CYS HB3 1 23 THR H 3.155 . 4.510 2.853 2.681 2.996 . 0 0 "[ . 1 . 2]" 1
265 1 22 CYS HB3 1 23 THR HA 3.075 . 4.350 4.385 4.353 4.413 0.063 15 0 "[ . 1 . 2]" 1
266 1 22 CYS HB3 1 29 VAL H 3.650 . 5.500 4.717 4.481 5.027 . 0 0 "[ . 1 . 2]" 1
267 1 22 CYS HB3 1 29 VAL HB 0.000 . 3.500 3.571 3.534 3.593 0.093 12 0 "[ . 1 . 2]" 1
268 1 22 CYS HB3 1 29 VAL MG1 3.870 . 5.940 4.424 4.267 4.519 . 0 0 "[ . 1 . 2]" 1
269 1 22 CYS HB3 1 29 VAL QG 3.475 . 5.150 3.178 2.861 3.534 . 0 0 "[ . 1 . 2]" 1
270 1 22 CYS HB3 1 29 VAL MG2 3.870 . 5.940 3.264 2.897 3.712 . 0 0 "[ . 1 . 2]" 1
271 1 22 CYS O 1 29 VAL H 1.900 . 2.000 1.799 1.756 1.948 0.044 4 0 "[ . 1 . 2]" 1
272 1 22 CYS O 1 29 VAL N 2.400 . 3.000 2.761 2.707 2.923 . 0 0 "[ . 1 . 2]" 1
273 1 23 THR H 1 28 PRO HA 3.590 . 5.380 4.720 4.500 4.975 . 0 0 "[ . 1 . 2]" 1
274 1 23 THR H 1 29 VAL MG1 4.165 . 6.530 5.887 5.645 6.138 . 0 0 "[ . 1 . 2]" 1
275 1 23 THR H 1 29 VAL MG2 4.165 . 6.530 3.691 3.423 3.908 . 0 0 "[ . 1 . 2]" 1
276 1 23 THR HA 1 24 ARG H 0.000 . 2.700 2.337 2.190 2.447 . 0 0 "[ . 1 . 2]" 1
277 1 23 THR HA 1 27 LEU H 3.420 . 5.040 4.541 4.324 4.745 . 0 0 "[ . 1 . 2]" 1
278 1 23 THR HA 1 28 PRO HA 2.535 . 3.270 2.248 2.018 2.553 . 0 0 "[ . 1 . 2]" 1
279 1 23 THR HA 1 28 PRO HB2 3.650 . 5.500 5.039 4.794 5.334 . 0 0 "[ . 1 . 2]" 1
280 1 23 THR HA 1 28 PRO HB3 3.650 . 5.500 4.389 4.168 4.761 . 0 0 "[ . 1 . 2]" 1
281 1 23 THR HA 1 29 VAL H 2.365 . 2.930 2.530 2.400 2.879 . 0 0 "[ . 1 . 2]" 1
282 1 23 THR HA 1 29 VAL QG 3.675 . 5.550 2.300 1.978 2.710 . 0 0 "[ . 1 . 2]" 1
283 1 23 THR HB 1 24 ARG H 0.000 . 3.500 2.573 2.247 3.171 . 0 0 "[ . 1 . 2]" 1
284 1 23 THR HB 1 26 GLY H 2.735 . 3.670 3.624 2.980 3.758 0.088 20 0 "[ . 1 . 2]" 1
285 1 23 THR HB 1 27 LEU H 2.520 . 3.240 3.294 3.261 3.335 0.095 11 0 "[ . 1 . 2]" 1
286 1 23 THR HB 1 28 PRO HA 3.420 . 5.040 3.433 3.209 3.763 . 0 0 "[ . 1 . 2]" 1
287 1 23 THR HB 1 29 VAL H 3.650 . 5.500 4.823 4.598 5.130 . 0 0 "[ . 1 . 2]" 1
288 1 23 THR MG 1 24 ARG H 3.840 . 5.880 3.591 3.445 3.914 . 0 0 "[ . 1 . 2]" 1
289 1 23 THR MG 1 26 GLY H 3.900 . 6.000 4.940 4.485 5.097 . 0 0 "[ . 1 . 2]" 1
290 1 23 THR MG 1 28 PRO HA 2.910 . 4.020 1.850 1.776 2.058 0.024 11 0 "[ . 1 . 2]" 1
291 1 23 THR MG 1 28 PRO HB3 3.465 . 5.130 2.822 2.639 3.126 . 0 0 "[ . 1 . 2]" 1
292 1 23 THR MG 1 28 PRO QG 3.875 . 5.950 2.824 2.568 3.338 . 0 0 "[ . 1 . 2]" 1
293 1 23 THR MG 1 29 VAL H 3.340 . 4.880 3.118 2.735 3.440 . 0 0 "[ . 1 . 2]" 1
294 1 24 ARG H 1 27 LEU H 2.485 . 3.170 2.708 2.562 3.262 0.092 5 0 "[ . 1 . 2]" 1
295 1 24 ARG H 1 27 LEU HA 3.155 . 4.510 4.505 4.410 4.589 0.079 14 0 "[ . 1 . 2]" 1
296 1 24 ARG H 1 27 LEU O 1.900 . 2.000 1.730 1.679 1.760 0.121 12 0 "[ . 1 . 2]" 1
297 1 24 ARG H 1 28 PRO HA 2.935 . 4.070 3.742 3.590 3.995 . 0 0 "[ . 1 . 2]" 1
298 1 24 ARG H 1 29 VAL QG 4.140 . 6.480 2.869 2.546 3.234 . 0 0 "[ . 1 . 2]" 1
299 1 24 ARG HA 1 26 GLY H 2.795 . 3.790 3.662 3.511 3.827 0.037 13 0 "[ . 1 . 2]" 1
300 1 24 ARG HA 1 27 LEU H 3.465 . 5.130 4.251 4.184 4.552 . 0 0 "[ . 1 . 2]" 1
301 1 24 ARG QB 1 24 ARG HE 3.140 . 4.480 2.966 1.907 4.399 . 0 0 "[ . 1 . 2]" 1
302 1 24 ARG QB 1 29 VAL H 4.090 . 6.380 5.133 4.896 5.925 . 0 0 "[ . 1 . 2]" 1
303 1 24 ARG QB 1 29 VAL QG 3.300 . 4.800 2.396 2.174 2.915 . 0 0 "[ . 1 . 2]" 1
304 1 24 ARG HB2 1 24 ARG HE 3.400 . 5.000 3.573 2.003 4.824 . 0 0 "[ . 1 . 2]" 1
305 1 24 ARG HB2 1 29 VAL MG1 4.265 . 6.730 4.525 4.131 4.968 . 0 0 "[ . 1 . 2]" 1
306 1 24 ARG HB2 1 29 VAL MG2 4.265 . 6.730 2.586 2.272 3.013 . 0 0 "[ . 1 . 2]" 1
307 1 24 ARG HB3 1 24 ARG HE 3.400 . 5.000 3.393 1.916 5.085 0.085 6 0 "[ . 1 . 2]" 1
308 1 24 ARG HB3 1 29 VAL MG1 4.265 . 6.730 4.869 4.145 5.952 . 0 0 "[ . 1 . 2]" 1
309 1 24 ARG HB3 1 29 VAL MG2 4.265 . 6.730 2.981 2.486 4.149 . 0 0 "[ . 1 . 2]" 1
310 1 24 ARG QD 1 29 VAL QG 4.920 . 8.040 3.581 2.843 4.105 . 0 0 "[ . 1 . 2]" 1
311 1 24 ARG HD2 1 29 VAL MG1 5.725 . 9.650 5.825 4.467 6.994 . 0 0 "[ . 1 . 2]" 1
312 1 24 ARG HD2 1 29 VAL MG2 5.725 . 9.650 4.515 3.297 5.329 . 0 0 "[ . 1 . 2]" 1
313 1 24 ARG HD3 1 29 VAL MG1 5.725 . 9.650 5.375 3.894 6.859 . 0 0 "[ . 1 . 2]" 1
314 1 24 ARG HD3 1 29 VAL MG2 5.725 . 9.650 4.119 3.065 5.394 . 0 0 "[ . 1 . 2]" 1
315 1 24 ARG HE 1 24 ARG HG2 2.985 . 4.170 3.234 2.481 4.009 . 0 0 "[ . 1 . 2]" 1
316 1 24 ARG HE 1 24 ARG HG3 2.985 . 4.170 3.404 2.421 4.025 . 0 0 "[ . 1 . 2]" 1
317 1 24 ARG HE 1 29 VAL QG 4.945 . 8.090 4.104 2.241 6.148 . 0 0 "[ . 1 . 2]" 1
318 1 24 ARG N 1 27 LEU O 2.400 . 3.000 2.688 2.634 2.729 . 0 0 "[ . 1 . 2]" 1
319 1 24 ARG O 1 27 LEU H 1.900 . 2.000 2.051 2.021 2.082 0.082 4 0 "[ . 1 . 2]" 1
320 1 24 ARG O 1 27 LEU N 2.400 . 3.000 2.926 2.900 2.971 . 0 0 "[ . 1 . 2]" 1
321 1 25 ASN HA 1 26 GLY H 2.315 . 2.830 2.840 2.752 2.887 0.057 20 0 "[ . 1 . 2]" 1
322 1 25 ASN QB 1 27 LEU H 3.270 . 4.740 3.605 3.416 3.707 . 0 0 "[ . 1 . 2]" 1
323 1 25 ASN HB2 1 26 GLY H 3.385 . 4.970 4.383 4.121 4.577 . 0 0 "[ . 1 . 2]" 1
324 1 25 ASN HB2 1 27 LEU H 3.510 . 5.220 4.351 3.537 4.987 . 0 0 "[ . 1 . 2]" 1
325 1 25 ASN HB2 1 27 LEU QD 4.715 . 7.630 4.267 2.818 5.555 . 0 0 "[ . 1 . 2]" 1
326 1 25 ASN HB3 1 26 GLY H 3.385 . 4.970 4.302 4.149 4.524 . 0 0 "[ . 1 . 2]" 1
327 1 25 ASN HB3 1 27 LEU H 3.510 . 5.220 4.147 3.526 4.912 . 0 0 "[ . 1 . 2]" 1
328 1 25 ASN HB3 1 27 LEU QD 4.715 . 7.630 3.826 2.639 5.839 . 0 0 "[ . 1 . 2]" 1
329 1 26 GLY H 1 27 LEU H 2.380 . 2.960 2.584 2.510 2.734 . 0 0 "[ . 1 . 2]" 1
330 1 26 GLY QA 1 27 LEU QD 4.765 . 7.730 3.984 2.950 4.870 . 0 0 "[ . 1 . 2]" 1
331 1 26 GLY HA2 1 27 LEU H 2.675 . 3.550 3.168 3.067 3.433 . 0 0 "[ . 1 . 2]" 1
332 1 26 GLY HA3 1 27 LEU H 2.675 . 3.550 3.383 3.135 3.445 . 0 0 "[ . 1 . 2]" 1
333 1 27 LEU H 1 28 PRO QD 4.090 . 6.380 4.191 4.117 4.255 . 0 0 "[ . 1 . 2]" 1
334 1 27 LEU HA 1 28 PRO HD2 2.195 . 2.590 2.569 1.839 2.649 0.059 4 0 "[ . 1 . 2]" 1
335 1 27 LEU HA 1 28 PRO QD 2.070 . 2.340 1.843 1.792 1.916 0.008 4 0 "[ . 1 . 2]" 1
336 1 27 LEU HA 1 28 PRO HD3 2.195 . 2.590 1.923 1.822 2.595 0.005 5 0 "[ . 1 . 2]" 1
337 1 27 LEU HA 1 28 PRO QG 3.755 . 5.710 3.761 3.709 3.827 . 0 0 "[ . 1 . 2]" 1
338 1 27 LEU QB 1 28 PRO QD 2.865 . 3.930 3.042 2.623 3.615 . 0 0 "[ . 1 . 2]" 1
339 1 27 LEU HB2 1 28 PRO HD2 3.660 . 5.520 4.364 2.807 4.618 . 0 0 "[ . 1 . 2]" 1
340 1 27 LEU HB2 1 28 PRO HD3 3.660 . 5.520 4.539 3.487 5.243 . 0 0 "[ . 1 . 2]" 1
341 1 27 LEU HB3 1 28 PRO HD2 3.660 . 5.520 3.499 2.842 4.640 . 0 0 "[ . 1 . 2]" 1
342 1 27 LEU HB3 1 28 PRO HD3 3.660 . 5.520 4.029 3.629 4.787 . 0 0 "[ . 1 . 2]" 1
343 1 27 LEU QD 1 28 PRO QD 3.820 . 5.840 2.595 1.807 3.566 . 0 0 "[ . 1 . 2]" 1
344 1 27 LEU HG 1 28 PRO QD 3.885 . 5.970 4.025 2.605 4.678 . 0 0 "[ . 1 . 2]" 1
345 1 28 PRO HA 1 29 VAL H 2.100 . 2.400 2.144 2.100 2.165 . 0 0 "[ . 1 . 2]" 1
346 1 28 PRO HA 1 29 VAL QG 4.850 . 7.900 3.452 3.327 3.557 . 0 0 "[ . 1 . 2]" 1
347 1 28 PRO HB2 1 29 VAL H 2.610 . 3.420 3.552 3.426 3.611 0.191 12 0 "[ . 1 . 2]" 1
348 1 28 PRO HB3 1 29 VAL H 0.000 . 3.300 3.345 3.313 3.488 0.188 5 0 "[ . 1 . 2]" 1
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