NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
457839 |
2w9o   |
16136 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2w9o
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 283
_Distance_constraint_stats_list.Viol_count 647
_Distance_constraint_stats_list.Viol_total 146.963
_Distance_constraint_stats_list.Viol_max 0.054
_Distance_constraint_stats_list.Viol_rms 0.0028
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0057
_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 3 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 4 CYS 0.176 0.039 39 0 "[ . 1 . 2 . 3 . 4]"
1 5 THR 0.213 0.039 39 0 "[ . 1 . 2 . 3 . 4]"
1 6 THR 0.014 0.006 40 0 "[ . 1 . 2 . 3 . 4]"
1 7 GLY 0.002 0.002 4 0 "[ . 1 . 2 . 3 . 4]"
1 8 PRO 0.014 0.002 10 0 "[ . 1 . 2 . 3 . 4]"
1 9 CYS 0.069 0.021 25 0 "[ . 1 . 2 . 3 . 4]"
1 10 CYS 0.079 0.010 22 0 "[ . 1 . 2 . 3 . 4]"
1 11 ARG 0.122 0.041 25 0 "[ . 1 . 2 . 3 . 4]"
1 12 GLN 0.310 0.035 17 0 "[ . 1 . 2 . 3 . 4]"
1 13 CYS 0.395 0.041 25 0 "[ . 1 . 2 . 3 . 4]"
1 14 LYS 0.059 0.033 33 0 "[ . 1 . 2 . 3 . 4]"
1 15 LEU 0.085 0.033 33 0 "[ . 1 . 2 . 3 . 4]"
1 16 LYS 0.060 0.005 24 0 "[ . 1 . 2 . 3 . 4]"
1 17 PRO 0.138 0.011 3 0 "[ . 1 . 2 . 3 . 4]"
1 18 ALA 0.146 0.011 3 0 "[ . 1 . 2 . 3 . 4]"
1 19 GLY 0.010 0.003 20 0 "[ . 1 . 2 . 3 . 4]"
1 20 THR 0.094 0.012 20 0 "[ . 1 . 2 . 3 . 4]"
1 21 THR 0.058 0.012 20 0 "[ . 1 . 2 . 3 . 4]"
1 22 CYS 0.013 0.006 20 0 "[ . 1 . 2 . 3 . 4]"
1 23 TRP 0.117 0.048 37 0 "[ . 1 . 2 . 3 . 4]"
1 24 ARG 0.125 0.048 37 0 "[ . 1 . 2 . 3 . 4]"
1 25 THR 0.394 0.036 5 0 "[ . 1 . 2 . 3 . 4]"
1 26 SER 0.941 0.041 32 0 "[ . 1 . 2 . 3 . 4]"
1 27 VAL 1.240 0.041 32 0 "[ . 1 . 2 . 3 . 4]"
1 28 SER 0.747 0.038 33 0 "[ . 1 . 2 . 3 . 4]"
1 29 SER 0.116 0.036 6 0 "[ . 1 . 2 . 3 . 4]"
1 30 HIS 0.114 0.036 20 0 "[ . 1 . 2 . 3 . 4]"
1 31 TYR 0.011 0.002 24 0 "[ . 1 . 2 . 3 . 4]"
1 32 CYS 0.009 0.003 10 0 "[ . 1 . 2 . 3 . 4]"
1 33 THR 0.024 0.003 20 0 "[ . 1 . 2 . 3 . 4]"
1 34 GLY 0.022 0.004 24 0 "[ . 1 . 2 . 3 . 4]"
1 35 ARG 0.344 0.038 16 0 "[ . 1 . 2 . 3 . 4]"
1 36 SER 0.400 0.038 16 0 "[ . 1 . 2 . 3 . 4]"
1 37 CYS 0.237 0.021 25 0 "[ . 1 . 2 . 3 . 4]"
1 38 GLU 0.123 0.010 25 0 "[ . 1 . 2 . 3 . 4]"
1 39 CYS 0.024 0.011 19 0 "[ . 1 . 2 . 3 . 4]"
1 40 PRO 0.022 0.011 19 0 "[ . 1 . 2 . 3 . 4]"
1 41 SER 0.013 0.003 16 0 "[ . 1 . 2 . 3 . 4]"
1 42 TYR 0.023 0.011 16 0 "[ . 1 . 2 . 3 . 4]"
1 43 PRO 0.120 0.054 13 0 "[ . 1 . 2 . 3 . 4]"
1 44 GLY 0.112 0.054 13 0 "[ . 1 . 2 . 3 . 4]"
1 45 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
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 3 ASP HA 1 4 CYS H 5.000 . 5.000 2.561 2.140 3.571 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 4 CYS HA 1 5 THR H 3.500 . 3.500 2.654 2.140 3.539 0.039 39 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 4 CYS QB 1 5 THR H 5.000 . 5.000 3.113 1.959 4.028 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 5 THR H 1 13 CYS HA 6.000 . 6.000 4.513 2.385 5.934 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 5 THR HA 1 6 THR H 2.500 . 2.500 2.231 2.138 2.503 0.003 18 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 5 THR HA 1 37 CYS H 5.000 . 5.000 4.968 4.524 5.005 0.005 25 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 5 THR HB 1 6 THR H 5.000 . 5.000 3.748 2.266 4.341 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 5 THR MG 1 6 THR H 5.000 . 5.000 3.489 1.973 4.260 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 5 THR MG 1 37 CYS H 6.000 . 6.000 3.024 1.857 5.060 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 5 THR MG 1 37 CYS QB 5.000 . 5.000 3.156 1.819 4.910 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 6 THR HA 1 7 GLY H 2.500 . 2.500 2.265 2.144 2.500 0.000 2 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 6 THR HA 1 10 CYS QB 6.000 . 6.000 3.127 1.901 4.885 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 6 THR HB 1 7 GLY H 5.000 . 5.000 3.195 2.271 4.079 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 6 THR MG 1 7 GLY H 5.000 . 5.000 3.323 1.988 4.157 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 6 THR MG 1 14 LYS H 6.000 . 6.000 5.365 4.055 6.006 0.006 40 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 7 GLY H 1 8 PRO QD 6.000 . 6.000 4.330 4.181 4.421 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 7 GLY H 1 10 CYS QB 5.000 . 5.000 3.264 1.960 5.002 0.002 4 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 7 GLY H 1 37 CYS QB 6.000 . 6.000 4.060 2.498 4.979 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 7 GLY QA 1 8 PRO QD 3.500 . 3.500 2.020 1.930 2.090 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 7 GLY QA 1 37 CYS QB 6.000 . 6.000 2.793 1.826 4.069 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 8 PRO HA 1 9 CYS H 6.000 . 6.000 3.404 2.278 3.573 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 8 PRO QB 1 9 CYS H 5.000 . 5.000 3.032 1.984 4.012 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 8 PRO QB 1 22 CYS QB 5.000 . 5.000 3.699 1.889 5.002 0.002 4 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 8 PRO QB 1 39 CYS QB 5.000 . 5.000 4.207 2.403 5.002 0.002 10 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 8 PRO QD 1 9 CYS H 6.000 . 6.000 2.867 2.431 4.999 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 8 PRO QD 1 37 CYS QB 5.000 . 5.000 3.670 2.377 4.873 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 8 PRO QD 1 38 GLU HA 5.000 . 5.000 3.880 2.198 5.000 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 8 PRO QD 1 39 CYS H 5.000 . 5.000 4.143 2.582 5.001 0.001 9 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 8 PRO QG 1 9 CYS H 5.000 . 5.000 3.015 1.982 4.494 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 8 PRO QG 1 39 CYS H 5.000 . 5.000 3.889 2.526 5.002 0.002 18 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 8 PRO QG 1 39 CYS QB 5.000 . 5.000 3.390 1.731 4.963 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 9 CYS H 1 10 CYS H 3.500 . 3.500 2.797 1.960 3.503 0.003 40 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 9 CYS H 1 37 CYS HA 5.000 . 5.000 4.132 3.273 5.004 0.004 2 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 9 CYS H 1 37 CYS QB 5.000 . 5.000 4.024 2.534 5.021 0.021 25 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 9 CYS HA 1 10 CYS H 5.000 . 5.000 3.059 2.592 3.571 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 9 CYS HA 1 16 LYS QB 5.000 . 5.000 3.723 2.358 4.895 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 9 CYS HA 1 16 LYS QD 5.000 . 5.000 3.517 1.918 5.002 0.002 40 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 9 CYS HA 1 16 LYS QG 5.000 . 5.000 3.863 2.192 5.001 0.001 24 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 9 CYS QB 1 15 LEU QD 6.000 . 6.000 4.034 2.108 5.958 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 9 CYS QB 1 37 CYS HA 3.500 . 3.500 2.538 1.902 3.502 0.002 10 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 9 CYS QB 1 39 CYS HA 6.000 . 6.000 4.601 2.657 6.001 0.001 28 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 10 CYS H 1 11 ARG H 5.000 . 5.000 4.339 3.711 4.642 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 10 CYS H 1 16 LYS QB 5.000 . 5.000 4.789 3.669 5.005 0.005 24 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 10 CYS H 1 16 LYS QE 5.000 . 5.000 4.248 2.780 5.001 0.001 35 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 10 CYS H 1 37 CYS HA 5.000 . 5.000 4.544 3.152 5.005 0.005 12 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 10 CYS H 1 37 CYS QB 5.000 . 5.000 4.347 2.523 5.010 0.010 22 0 "[ . 1 . 2 . 3 . 4]" 1
47 1 10 CYS HA 1 11 ARG H 3.500 . 3.500 2.303 2.139 2.646 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
48 1 10 CYS HA 1 15 LEU HA 5.000 . 5.000 2.823 1.972 3.887 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
49 1 10 CYS HA 1 15 LEU QD 6.000 . 6.000 4.483 3.474 5.839 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 10 CYS HA 1 16 LYS H 3.500 . 3.500 2.943 2.261 3.500 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
51 1 10 CYS HA 1 16 LYS QD 6.000 . 6.000 3.618 1.848 5.004 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
52 1 10 CYS HA 1 16 LYS QG 5.000 . 5.000 3.165 1.941 5.001 0.001 13 0 "[ . 1 . 2 . 3 . 4]" 1
53 1 10 CYS QB 1 11 ARG H 5.000 . 5.000 2.808 1.988 3.613 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
54 1 10 CYS QB 1 13 CYS H 6.000 . 6.000 4.433 3.315 5.841 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
55 1 10 CYS QB 1 14 LYS H 6.000 . 6.000 3.251 2.021 4.777 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
56 1 10 CYS QB 1 37 CYS QB 6.000 . 6.000 3.279 1.975 4.105 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
57 1 11 ARG H 1 11 ARG QD 5.000 . 5.000 4.350 2.219 4.932 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
58 1 11 ARG H 1 11 ARG QG 5.000 . 5.000 3.462 2.034 4.252 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
59 1 11 ARG H 1 14 LYS H 3.500 . 3.500 3.107 2.298 3.507 0.007 24 0 "[ . 1 . 2 . 3 . 4]" 1
60 1 11 ARG H 1 14 LYS QB 5.000 . 5.000 3.625 2.202 4.634 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
61 1 11 ARG H 1 15 LEU HA 5.000 . 5.000 4.111 2.790 5.003 0.003 25 0 "[ . 1 . 2 . 3 . 4]" 1
62 1 11 ARG H 1 15 LEU QD 6.000 . 6.000 5.585 4.463 6.006 0.006 40 0 "[ . 1 . 2 . 3 . 4]" 1
63 1 11 ARG H 1 16 LYS H 5.000 . 5.000 4.619 3.580 5.002 0.002 25 0 "[ . 1 . 2 . 3 . 4]" 1
64 1 11 ARG H 1 16 LYS QD 5.000 . 5.000 4.449 2.329 5.001 0.001 39 0 "[ . 1 . 2 . 3 . 4]" 1
65 1 11 ARG H 1 16 LYS QE 5.000 . 5.000 3.979 2.039 5.000 . 36 0 "[ . 1 . 2 . 3 . 4]" 1
66 1 11 ARG H 1 16 LYS QG 5.000 . 5.000 4.010 2.934 5.000 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
67 1 11 ARG HA 1 12 GLN H 5.000 . 5.000 2.630 2.140 3.564 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
68 1 11 ARG HA 1 13 CYS H 5.000 . 5.000 4.553 3.314 5.041 0.041 25 0 "[ . 1 . 2 . 3 . 4]" 1
69 1 12 GLN H 1 13 CYS H 5.000 . 5.000 3.179 1.885 4.148 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
70 1 12 GLN HA 1 13 CYS H 3.500 . 3.500 2.935 2.254 3.535 0.035 17 0 "[ . 1 . 2 . 3 . 4]" 1
71 1 12 GLN QB 1 13 CYS H 5.000 . 5.000 3.346 1.937 4.045 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
72 1 12 GLN QB 1 14 LYS H 6.000 . 6.000 4.376 3.558 5.778 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
73 1 12 GLN QG 1 13 CYS H 5.000 . 5.000 4.252 3.748 4.789 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
74 1 13 CYS H 1 14 LYS H 3.500 . 3.500 2.550 1.915 3.138 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
75 1 13 CYS HA 1 14 LYS H 5.000 . 5.000 2.825 2.360 3.522 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
76 1 13 CYS QB 1 14 LYS H 5.000 . 5.000 3.804 2.665 4.047 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
77 1 14 LYS H 1 14 LYS QG 5.000 . 5.000 3.729 2.027 4.334 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
78 1 14 LYS H 1 15 LEU H 5.000 . 5.000 4.119 3.281 4.484 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
79 1 14 LYS H 1 15 LEU HA 5.000 . 5.000 4.632 4.179 5.033 0.033 33 0 "[ . 1 . 2 . 3 . 4]" 1
80 1 14 LYS HA 1 15 LEU H 2.500 . 2.500 2.232 2.139 2.502 0.002 16 0 "[ . 1 . 2 . 3 . 4]" 1
81 1 14 LYS QB 1 15 LEU H 5.000 . 5.000 3.343 2.181 3.989 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
82 1 14 LYS QG 1 15 LEU H 5.000 . 5.000 3.530 1.953 4.680 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
83 1 15 LEU H 1 15 LEU QD 5.000 . 5.000 3.189 1.920 3.865 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
84 1 15 LEU H 1 15 LEU HG 5.000 . 5.000 3.564 1.991 4.779 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
85 1 15 LEU HA 1 16 LYS H 2.500 . 2.500 2.210 2.138 2.470 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
86 1 15 LEU HA 1 16 LYS QG 6.000 . 6.000 4.298 3.454 5.581 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
87 1 15 LEU QB 1 16 LYS H 5.000 . 5.000 3.270 2.255 3.776 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
88 1 15 LEU QB 1 34 GLY H 6.000 . 6.000 5.584 4.376 6.002 0.002 22 0 "[ . 1 . 2 . 3 . 4]" 1
89 1 15 LEU QB 1 36 SER H 6.000 . 6.000 5.155 2.970 6.001 0.001 10 0 "[ . 1 . 2 . 3 . 4]" 1
90 1 15 LEU QB 1 37 CYS H 6.000 . 6.000 5.149 3.240 6.001 0.001 10 0 "[ . 1 . 2 . 3 . 4]" 1
91 1 15 LEU QD 1 16 LYS H 5.000 . 5.000 2.932 1.879 4.318 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
92 1 15 LEU QD 1 18 ALA H 6.000 . 6.000 4.945 3.937 6.002 0.002 5 0 "[ . 1 . 2 . 3 . 4]" 1
93 1 15 LEU QD 1 33 THR H 6.000 . 6.000 5.070 3.408 6.001 0.001 6 0 "[ . 1 . 2 . 3 . 4]" 1
94 1 15 LEU QD 1 34 GLY H 5.000 . 5.000 3.571 2.359 4.489 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
95 1 15 LEU QD 1 35 ARG H 5.000 . 5.000 3.353 2.207 4.572 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
96 1 15 LEU QD 1 35 ARG HA 5.000 . 5.000 3.033 1.873 4.433 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
97 1 15 LEU QD 1 36 SER H 5.000 . 5.000 3.026 2.033 3.835 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
98 1 15 LEU QD 1 36 SER HA 5.000 . 5.000 2.443 1.857 3.407 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
99 1 15 LEU QD 1 36 SER QB 5.000 . 5.000 3.860 3.424 4.614 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
100 1 15 LEU QD 1 37 CYS H 5.000 . 5.000 3.430 2.421 4.636 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
101 1 15 LEU QD 1 37 CYS HA 5.000 . 5.000 3.456 1.828 5.001 0.001 1 0 "[ . 1 . 2 . 3 . 4]" 1
102 1 15 LEU QD 1 38 GLU H 6.000 . 6.000 4.989 4.107 6.005 0.005 3 0 "[ . 1 . 2 . 3 . 4]" 1
103 1 15 LEU HG 1 16 LYS H 5.000 . 5.000 3.827 2.127 4.858 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
104 1 16 LYS H 1 16 LYS QD 5.000 . 5.000 3.543 2.033 4.514 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
105 1 16 LYS H 1 16 LYS QG 5.000 . 5.000 2.841 1.988 3.823 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
106 1 16 LYS HA 1 17 PRO QD 2.500 . 2.500 2.073 1.927 2.270 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
107 1 16 LYS HA 1 20 THR MG 5.000 . 5.000 4.906 3.971 5.003 0.003 20 0 "[ . 1 . 2 . 3 . 4]" 1
108 1 16 LYS QB 1 20 THR HB 6.000 . 6.000 2.909 2.108 4.380 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
109 1 16 LYS QB 1 20 THR MG 5.000 . 5.000 2.868 1.918 3.398 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
110 1 16 LYS QD 1 20 THR MG 5.000 . 5.000 2.865 1.831 4.517 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
111 1 16 LYS QE 1 20 THR MG 6.000 . 6.000 3.761 1.893 5.181 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
112 1 16 LYS QG 1 17 PRO QD 6.000 . 6.000 2.963 1.836 3.914 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
113 1 17 PRO HA 1 18 ALA H 2.200 . 2.200 2.199 2.162 2.211 0.011 3 0 "[ . 1 . 2 . 3 . 4]" 1
114 1 17 PRO HA 1 18 ALA MB 5.000 . 5.000 4.017 3.954 4.048 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
115 1 17 PRO QB 1 18 ALA H 3.500 . 3.500 3.075 3.011 3.238 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
116 1 17 PRO QB 1 18 ALA MB 5.000 . 5.000 4.270 4.172 4.412 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
117 1 17 PRO QB 1 20 THR H 5.000 . 5.000 4.288 3.145 5.003 0.003 38 0 "[ . 1 . 2 . 3 . 4]" 1
118 1 17 PRO QD 1 20 THR MG 5.000 . 5.000 3.387 2.123 4.172 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
119 1 18 ALA H 1 19 GLY H 6.000 . 6.000 4.406 4.130 4.619 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
120 1 18 ALA H 1 20 THR H 6.000 . 6.000 5.139 4.730 5.722 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
121 1 18 ALA H 1 32 CYS QB 6.000 . 6.000 5.408 4.532 6.001 0.001 20 0 "[ . 1 . 2 . 3 . 4]" 1
122 1 18 ALA H 1 34 GLY QA 3.500 . 3.500 3.342 2.706 3.504 0.004 24 0 "[ . 1 . 2 . 3 . 4]" 1
123 1 18 ALA HA 1 19 GLY H 2.500 . 2.500 2.179 2.144 2.274 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
124 1 18 ALA HA 1 20 THR H 5.000 . 5.000 3.759 3.468 4.040 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
125 1 18 ALA HA 1 32 CYS H 6.000 . 6.000 5.208 4.290 6.000 0.000 26 0 "[ . 1 . 2 . 3 . 4]" 1
126 1 18 ALA HA 1 33 THR HA 6.000 . 6.000 4.388 3.005 5.399 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
127 1 18 ALA HA 1 34 GLY H 6.000 . 6.000 3.863 2.727 4.583 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
128 1 18 ALA MB 1 19 GLY H 5.000 . 5.000 3.312 2.859 3.600 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
129 1 18 ALA MB 1 19 GLY QA 5.000 . 5.000 3.775 3.584 3.881 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
130 1 18 ALA MB 1 20 THR H 5.000 . 5.000 4.795 4.381 5.001 0.001 4 0 "[ . 1 . 2 . 3 . 4]" 1
131 1 18 ALA MB 1 33 THR HA 5.000 . 5.000 3.889 2.428 5.001 0.001 3 0 "[ . 1 . 2 . 3 . 4]" 1
132 1 18 ALA MB 1 34 GLY H 5.000 . 5.000 4.160 3.208 4.725 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
133 1 18 ALA MB 1 34 GLY QA 5.000 . 5.000 2.192 1.784 2.755 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
134 1 19 GLY H 1 20 THR H 3.500 . 3.500 2.237 1.991 2.808 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
135 1 19 GLY H 1 31 TYR QB 5.000 . 5.000 4.348 3.330 5.001 0.001 2 0 "[ . 1 . 2 . 3 . 4]" 1
136 1 19 GLY H 1 32 CYS H 5.000 . 5.000 3.646 2.710 4.620 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
137 1 19 GLY H 1 32 CYS QB 6.000 . 6.000 2.932 1.956 3.789 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
138 1 19 GLY H 1 33 THR HA 5.000 . 5.000 4.708 3.604 5.003 0.003 20 0 "[ . 1 . 2 . 3 . 4]" 1
139 1 19 GLY QA 1 20 THR H 3.500 . 3.500 2.813 2.754 2.841 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
140 1 19 GLY QA 1 31 TYR HA 6.000 . 6.000 4.827 3.834 5.844 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
141 1 19 GLY QA 1 31 TYR QB 5.000 . 5.000 3.299 1.975 4.306 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
142 1 19 GLY QA 1 31 TYR QD 5.000 . 5.000 3.994 3.103 4.871 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
143 1 19 GLY QA 1 31 TYR QE 6.000 . 6.000 5.284 3.969 6.000 0.000 10 0 "[ . 1 . 2 . 3 . 4]" 1
144 1 20 THR H 1 21 THR H 5.000 . 5.000 4.582 4.348 4.643 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
145 1 20 THR H 1 21 THR MG 6.000 . 6.000 5.769 5.390 6.006 0.006 10 0 "[ . 1 . 2 . 3 . 4]" 1
146 1 20 THR H 1 31 TYR QB 6.000 . 6.000 4.949 3.362 5.977 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
147 1 20 THR H 1 32 CYS H 5.000 . 5.000 3.756 2.112 4.895 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
148 1 20 THR H 1 32 CYS QB 5.000 . 5.000 3.179 1.967 4.384 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
149 1 20 THR HA 1 21 THR H 2.500 . 2.500 2.329 2.141 2.512 0.012 20 0 "[ . 1 . 2 . 3 . 4]" 1
150 1 20 THR HA 1 31 TYR QD 5.000 . 5.000 4.480 3.405 5.001 0.001 32 0 "[ . 1 . 2 . 3 . 4]" 1
151 1 20 THR HB 1 21 THR H 5.000 . 5.000 3.589 2.847 4.318 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
152 1 20 THR HB 1 32 CYS H 5.000 . 5.000 4.291 3.468 5.003 0.003 10 0 "[ . 1 . 2 . 3 . 4]" 1
153 1 20 THR HB 1 32 CYS QB 5.000 . 5.000 3.069 1.966 4.043 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
154 1 20 THR MG 1 21 THR H 5.000 . 5.000 2.267 1.895 3.239 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
155 1 20 THR MG 1 21 THR HA 5.000 . 5.000 4.238 3.929 4.634 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
156 1 20 THR MG 1 21 THR HB 5.000 . 5.000 4.773 4.368 5.011 0.011 10 0 "[ . 1 . 2 . 3 . 4]" 1
157 1 20 THR MG 1 22 CYS QB 6.000 . 6.000 5.420 3.561 6.001 0.001 24 0 "[ . 1 . 2 . 3 . 4]" 1
158 1 20 THR MG 1 32 CYS H 6.000 . 6.000 4.938 3.108 5.757 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
159 1 20 THR MG 1 32 CYS QB 6.000 . 6.000 4.093 1.798 5.272 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
160 1 21 THR H 1 31 TYR QD 5.000 . 5.000 4.315 3.015 5.000 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
161 1 21 THR HA 1 22 CYS H 3.500 . 3.500 2.230 2.140 2.534 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
162 1 21 THR HA 1 30 HIS H 6.000 . 6.000 4.958 3.624 5.922 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
163 1 21 THR HA 1 31 TYR HA 5.000 . 5.000 2.473 1.963 3.709 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
164 1 21 THR HA 1 31 TYR QD 3.500 . 3.500 3.007 2.005 3.501 0.001 21 0 "[ . 1 . 2 . 3 . 4]" 1
165 1 21 THR HA 1 31 TYR QE 5.000 . 5.000 4.392 3.419 5.000 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
166 1 21 THR HA 1 32 CYS H 5.000 . 5.000 3.654 2.586 4.999 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
167 1 21 THR HB 1 22 CYS H 5.000 . 5.000 3.208 2.165 4.367 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
168 1 21 THR HB 1 31 TYR QE 6.000 . 6.000 5.101 2.127 6.000 0.000 10 0 "[ . 1 . 2 . 3 . 4]" 1
169 1 21 THR MG 1 22 CYS H 5.000 . 5.000 3.696 3.205 4.321 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
170 1 21 THR MG 1 23 TRP H 5.000 . 5.000 4.480 3.279 5.001 0.001 1 0 "[ . 1 . 2 . 3 . 4]" 1
171 1 21 THR MG 1 30 HIS H 5.000 . 5.000 4.359 2.817 5.002 0.002 32 0 "[ . 1 . 2 . 3 . 4]" 1
172 1 21 THR MG 1 31 TYR QD 5.000 . 5.000 2.829 1.845 4.128 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
173 1 21 THR MG 1 31 TYR QE 3.500 . 3.500 2.692 1.983 3.500 0.000 2 0 "[ . 1 . 2 . 3 . 4]" 1
174 1 22 CYS H 1 23 TRP H 5.000 . 5.000 2.547 1.998 4.197 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
175 1 22 CYS H 1 30 HIS H 6.000 . 6.000 4.384 2.860 6.006 0.006 20 0 "[ . 1 . 2 . 3 . 4]" 1
176 1 22 CYS H 1 31 TYR HA 5.000 . 5.000 3.244 2.424 3.919 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
177 1 22 CYS H 1 31 TYR QD 5.000 . 5.000 4.695 3.613 5.001 0.001 37 0 "[ . 1 . 2 . 3 . 4]" 1
178 1 22 CYS H 1 32 CYS H 5.000 . 5.000 4.196 2.340 5.000 0.000 4 0 "[ . 1 . 2 . 3 . 4]" 1
179 1 22 CYS QB 1 23 TRP H 5.000 . 5.000 2.856 1.978 4.037 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
180 1 22 CYS QB 1 32 CYS H 6.000 . 6.000 4.530 3.360 6.000 0.000 12 0 "[ . 1 . 2 . 3 . 4]" 1
181 1 22 CYS QB 1 39 CYS QB 6.000 . 6.000 3.290 2.109 4.078 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
182 1 23 TRP HA 1 24 ARG H 3.500 . 3.500 2.364 2.138 3.548 0.048 37 0 "[ . 1 . 2 . 3 . 4]" 1
183 1 23 TRP QB 1 30 HIS QB 6.000 . 6.000 3.743 2.081 6.001 0.001 34 0 "[ . 1 . 2 . 3 . 4]" 1
184 1 23 TRP HD1 1 25 THR MG 5.000 . 5.000 4.315 2.249 5.001 0.001 20 0 "[ . 1 . 2 . 3 . 4]" 1
185 1 23 TRP HE1 1 25 THR MG 5.000 . 5.000 3.636 1.888 4.836 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
186 1 23 TRP HH2 1 25 THR MG 6.000 . 6.000 3.884 2.381 5.908 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
187 1 23 TRP HZ2 1 25 THR MG 5.000 . 5.000 3.439 2.203 5.001 0.001 29 0 "[ . 1 . 2 . 3 . 4]" 1
188 1 23 TRP HZ3 1 25 THR MG 6.000 . 6.000 4.326 2.321 6.003 0.003 39 0 "[ . 1 . 2 . 3 . 4]" 1
189 1 23 TRP HZ3 1 28 SER QB 5.000 . 5.000 4.142 2.127 5.002 0.002 39 0 "[ . 1 . 2 . 3 . 4]" 1
190 1 24 ARG HA 1 25 THR H 3.500 . 3.500 2.293 2.139 3.482 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
191 1 24 ARG HA 1 28 SER H 6.000 . 6.000 5.193 3.158 6.008 0.008 32 0 "[ . 1 . 2 . 3 . 4]" 1
192 1 24 ARG QB 1 25 THR H 5.000 . 5.000 3.537 2.262 4.052 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
193 1 24 ARG QG 1 25 THR H 5.000 . 5.000 3.644 2.020 4.531 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
194 1 25 THR H 1 26 SER H 5.000 . 5.000 2.902 1.976 4.546 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
195 1 25 THR H 1 28 SER H 5.000 . 5.000 3.884 2.729 5.001 0.001 34 0 "[ . 1 . 2 . 3 . 4]" 1
196 1 25 THR HA 1 27 VAL H 5.000 . 5.000 3.939 2.344 4.793 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
197 1 25 THR HA 1 28 SER H 5.000 . 5.000 4.537 2.725 5.004 0.004 37 0 "[ . 1 . 2 . 3 . 4]" 1
198 1 25 THR HA 1 26 SER H 3.500 . 3.500 3.122 2.384 3.536 0.036 5 0 "[ . 1 . 2 . 3 . 4]" 1
199 1 25 THR MG 1 26 SER H 5.000 . 5.000 3.765 1.967 4.462 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
200 1 26 SER H 1 27 VAL H 3.500 . 3.500 2.483 1.969 3.502 0.002 24 0 "[ . 1 . 2 . 3 . 4]" 1
201 1 26 SER H 1 27 VAL HB 6.000 . 6.000 5.076 4.309 6.016 0.016 7 0 "[ . 1 . 2 . 3 . 4]" 1
202 1 26 SER H 1 28 SER H 5.000 . 5.000 3.605 2.522 4.942 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
203 1 26 SER HA 1 27 VAL H 3.500 . 3.500 3.182 2.471 3.541 0.041 32 0 "[ . 1 . 2 . 3 . 4]" 1
204 1 26 SER QB 1 27 VAL H 5.000 . 5.000 3.257 2.074 4.030 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
205 1 27 VAL H 1 28 SER H 2.500 . 2.500 2.040 1.953 2.503 0.003 20 0 "[ . 1 . 2 . 3 . 4]" 1
206 1 27 VAL HA 1 28 SER H 3.500 . 3.500 3.454 2.674 3.538 0.038 33 0 "[ . 1 . 2 . 3 . 4]" 1
207 1 27 VAL HB 1 28 SER H 5.000 . 5.000 3.700 2.474 4.652 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
208 1 28 SER HA 1 29 SER H 3.500 . 3.500 2.435 2.139 3.536 0.036 6 0 "[ . 1 . 2 . 3 . 4]" 1
209 1 28 SER QB 1 29 SER H 5.000 . 5.000 2.972 1.950 4.052 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
210 1 29 SER HA 1 30 HIS H 3.500 . 3.500 2.443 2.140 3.536 0.036 20 0 "[ . 1 . 2 . 3 . 4]" 1
211 1 29 SER QB 1 30 HIS H 5.000 . 5.000 3.443 2.073 4.038 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
212 1 29 SER QB 1 31 TYR QE 5.000 . 5.000 3.601 2.286 4.999 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
213 1 30 HIS H 1 30 HIS HD2 5.000 . 5.000 3.749 2.276 5.014 0.014 20 0 "[ . 1 . 2 . 3 . 4]" 1
214 1 30 HIS HA 1 31 TYR H 5.000 . 5.000 2.758 2.141 3.569 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
215 1 30 HIS QB 1 31 TYR H 5.000 . 5.000 2.612 1.984 4.058 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
216 1 30 HIS HD2 1 43 PRO HA 5.000 . 5.000 4.004 2.246 5.000 0.000 11 0 "[ . 1 . 2 . 3 . 4]" 1
217 1 30 HIS HD2 1 43 PRO QB 5.000 . 5.000 3.761 2.263 5.004 0.004 20 0 "[ . 1 . 2 . 3 . 4]" 1
218 1 30 HIS HE1 1 41 SER HA 5.000 . 5.000 3.873 2.095 5.000 0.000 19 0 "[ . 1 . 2 . 3 . 4]" 1
219 1 30 HIS HE1 1 41 SER QB 6.000 . 6.000 4.950 2.470 6.002 0.002 20 0 "[ . 1 . 2 . 3 . 4]" 1
220 1 31 TYR H 1 31 TYR QD 5.000 . 5.000 3.497 2.636 4.163 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
221 1 31 TYR HA 1 32 CYS H 2.500 . 2.500 2.283 2.140 2.502 0.002 24 0 "[ . 1 . 2 . 3 . 4]" 1
222 1 31 TYR QB 1 32 CYS H 5.000 . 5.000 2.811 2.192 3.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
223 1 31 TYR QD 1 32 CYS H 6.000 . 6.000 3.732 3.013 4.342 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
224 1 31 TYR QD 1 44 GLY QA 6.000 . 6.000 4.814 2.435 6.001 0.001 19 0 "[ . 1 . 2 . 3 . 4]" 1
225 1 31 TYR QE 1 44 GLY QA 6.000 . 6.000 5.255 2.663 6.001 0.001 22 0 "[ . 1 . 2 . 3 . 4]" 1
226 1 32 CYS H 1 33 THR H 5.000 . 5.000 4.560 4.294 4.640 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
227 1 32 CYS HA 1 33 THR H 2.500 . 2.500 2.323 2.147 2.501 0.001 18 0 "[ . 1 . 2 . 3 . 4]" 1
228 1 32 CYS HA 1 33 THR MG 5.000 . 5.000 3.782 3.192 4.242 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
229 1 32 CYS HA 1 34 GLY H 5.000 . 5.000 4.265 3.763 5.000 0.000 1 0 "[ . 1 . 2 . 3 . 4]" 1
230 1 32 CYS HA 1 39 CYS HA 6.000 . 6.000 3.983 2.049 5.345 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
231 1 32 CYS QB 1 33 THR H 5.000 . 5.000 3.045 2.263 3.684 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
232 1 32 CYS QB 1 34 GLY H 5.000 . 5.000 3.291 2.396 4.303 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
233 1 33 THR H 1 34 GLY H 3.500 . 3.500 2.411 1.996 2.875 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
234 1 33 THR H 1 35 ARG H 5.000 . 5.000 4.237 3.114 5.001 0.001 7 0 "[ . 1 . 2 . 3 . 4]" 1
235 1 33 THR H 1 36 SER H 5.000 . 5.000 4.678 4.024 5.002 0.002 20 0 "[ . 1 . 2 . 3 . 4]" 1
236 1 33 THR HA 1 34 GLY H 5.000 . 5.000 3.511 2.936 3.574 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
237 1 33 THR HB 1 35 ARG H 5.000 . 5.000 3.958 2.491 5.002 0.002 3 0 "[ . 1 . 2 . 3 . 4]" 1
238 1 33 THR HG1 1 35 ARG H 6.000 . 6.000 3.455 2.005 5.570 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
239 1 33 THR HG1 1 35 ARG QB 6.000 . 6.000 3.589 2.286 5.466 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
240 1 33 THR MG 1 34 GLY H 5.000 . 5.000 3.147 1.933 4.253 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
241 1 33 THR MG 1 35 ARG H 5.000 . 5.000 3.459 1.941 5.000 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
242 1 33 THR MG 1 40 PRO QD 5.000 . 5.000 3.286 1.829 4.708 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
243 1 33 THR MG 1 40 PRO QG 5.000 . 5.000 3.578 1.903 5.003 0.003 20 0 "[ . 1 . 2 . 3 . 4]" 1
244 1 34 GLY H 1 35 ARG H 3.500 . 3.500 2.436 2.000 2.991 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
245 1 34 GLY H 1 36 SER H 5.000 . 5.000 3.393 2.764 4.195 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
246 1 34 GLY QA 1 35 ARG H 5.000 . 5.000 2.800 2.569 2.838 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
247 1 34 GLY QA 1 36 SER H 5.000 . 5.000 4.106 3.799 4.528 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
248 1 35 ARG H 1 35 ARG QG 5.000 . 5.000 3.563 1.963 4.417 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
249 1 35 ARG H 1 36 SER H 2.500 . 2.500 2.151 1.964 2.502 0.002 11 0 "[ . 1 . 2 . 3 . 4]" 1
250 1 35 ARG HA 1 36 SER H 3.500 . 3.500 3.476 2.847 3.538 0.038 16 0 "[ . 1 . 2 . 3 . 4]" 1
251 1 35 ARG QB 1 36 SER H 5.000 . 5.000 2.853 2.461 3.838 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
252 1 35 ARG QG 1 36 SER H 5.000 . 5.000 4.105 2.000 4.742 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
253 1 36 SER H 1 37 CYS H 5.000 . 5.000 4.410 4.274 4.490 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
254 1 36 SER H 1 38 GLU H 5.000 . 5.000 4.974 4.545 5.010 0.010 37 0 "[ . 1 . 2 . 3 . 4]" 1
255 1 36 SER HA 1 37 CYS H 2.500 . 2.500 2.433 2.233 2.503 0.003 32 0 "[ . 1 . 2 . 3 . 4]" 1
256 1 36 SER HA 1 38 GLU H 5.000 . 5.000 4.210 3.826 4.330 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
257 1 36 SER QB 1 37 CYS H 5.000 . 5.000 2.733 2.194 3.405 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
258 1 36 SER QB 1 38 GLU H 5.000 . 5.000 2.666 2.281 3.283 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
259 1 37 CYS H 1 38 GLU H 2.500 . 2.500 2.497 2.350 2.510 0.010 25 0 "[ . 1 . 2 . 3 . 4]" 1
260 1 37 CYS HA 1 38 GLU H 5.000 . 5.000 3.427 2.906 3.494 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
261 1 37 CYS QB 1 38 GLU H 5.000 . 5.000 2.960 2.772 3.810 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
262 1 38 GLU H 1 38 GLU QG 5.000 . 5.000 2.926 1.986 4.128 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
263 1 38 GLU H 1 39 CYS H 5.000 . 5.000 4.435 3.947 4.637 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
264 1 38 GLU HA 1 39 CYS H 2.500 . 2.500 2.200 2.139 2.413 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
265 1 38 GLU QB 1 39 CYS H 5.000 . 5.000 3.439 2.385 3.842 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
266 1 38 GLU QG 1 39 CYS H 5.000 . 5.000 3.735 1.986 4.741 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
267 1 39 CYS HA 1 40 PRO QB 6.000 . 6.000 4.681 4.558 5.572 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
268 1 39 CYS HA 1 40 PRO QD 3.500 . 3.500 2.077 1.925 3.511 0.011 19 0 "[ . 1 . 2 . 3 . 4]" 1
269 1 39 CYS HA 1 40 PRO QG 6.000 . 6.000 3.977 3.833 5.256 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
270 1 40 PRO HA 1 41 SER H 2.500 . 2.500 2.383 2.154 2.502 0.002 25 0 "[ . 1 . 2 . 3 . 4]" 1
271 1 40 PRO HA 1 42 TYR H 5.000 . 5.000 4.283 3.578 5.001 0.001 16 0 "[ . 1 . 2 . 3 . 4]" 1
272 1 40 PRO QB 1 41 SER H 5.000 . 5.000 2.668 2.319 3.649 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
273 1 40 PRO QB 1 42 TYR H 5.000 . 5.000 2.845 2.372 4.401 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
274 1 41 SER H 1 42 TYR H 3.500 . 3.500 2.709 1.996 3.503 0.003 16 0 "[ . 1 . 2 . 3 . 4]" 1
275 1 41 SER HA 1 42 TYR H 3.500 . 3.500 2.990 2.332 3.500 0.000 33 0 "[ . 1 . 2 . 3 . 4]" 1
276 1 41 SER QB 1 42 TYR H 5.000 . 5.000 3.575 2.750 4.061 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
277 1 42 TYR H 1 42 TYR QD 5.000 . 5.000 3.707 2.140 4.527 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
278 1 42 TYR HA 1 43 PRO QD 3.500 . 3.500 2.100 1.925 3.511 0.011 16 0 "[ . 1 . 2 . 3 . 4]" 1
279 1 42 TYR QD 1 44 GLY QA 6.000 . 6.000 4.694 2.262 6.004 0.004 16 0 "[ . 1 . 2 . 3 . 4]" 1
280 1 43 PRO HA 1 44 GLY H 3.500 . 3.500 2.717 2.153 3.554 0.054 13 0 "[ . 1 . 2 . 3 . 4]" 1
281 1 43 PRO QB 1 44 GLY H 5.000 . 5.000 2.944 1.966 3.989 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
282 1 44 GLY H 1 45 ASN H 6.000 . 6.000 3.628 2.000 4.631 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
283 1 44 GLY QA 1 45 ASN H 5.000 . 5.000 2.331 2.110 2.812 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
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