NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452670 |
2w0t   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2w0t
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 6
_Distance_constraint_stats_list.Viol_count 82
_Distance_constraint_stats_list.Viol_total 37.601
_Distance_constraint_stats_list.Viol_max 0.121
_Distance_constraint_stats_list.Viol_rms 0.0188
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0157
_Distance_constraint_stats_list.Viol_average_violations_only 0.0229
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 9 CYS 0.695 0.046 8 0 "[ . 1 . 2]"
1 12 CYS 1.325 0.121 15 0 "[ . 1 . 2]"
1 29 CYS 1.079 0.121 15 0 "[ . 1 . 2]"
1 33 CYS 0.660 0.058 16 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 9 CYS SG 1 12 CYS SG 3.750 3.550 3.950 3.930 3.548 3.996 0.046 8 0 "[ . 1 . 2]" 1
2 1 9 CYS SG 1 29 CYS SG 3.750 3.550 3.950 3.641 3.506 3.819 0.044 19 0 "[ . 1 . 2]" 1
3 1 9 CYS SG 1 33 CYS SG 3.750 3.550 3.950 3.915 3.627 3.985 0.035 6 0 "[ . 1 . 2]" 1
4 1 12 CYS SG 1 29 CYS SG 3.750 3.550 3.950 3.981 3.886 4.071 0.121 15 0 "[ . 1 . 2]" 1
5 1 12 CYS SG 1 33 CYS SG 3.750 3.550 3.950 3.626 3.520 4.008 0.058 16 0 "[ . 1 . 2]" 1
6 1 29 CYS SG 1 33 CYS SG 3.750 3.550 3.950 3.858 3.497 3.982 0.053 19 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 580
_Distance_constraint_stats_list.Viol_count 442
_Distance_constraint_stats_list.Viol_total 224.796
_Distance_constraint_stats_list.Viol_max 0.254
_Distance_constraint_stats_list.Viol_rms 0.0070
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0254
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 0.232 0.050 11 0 "[ . 1 . 2]"
1 3 GLY 0.071 0.071 18 0 "[ . 1 . 2]"
1 4 SER 0.174 0.071 18 0 "[ . 1 . 2]"
1 5 GLU 0.457 0.035 1 0 "[ . 1 . 2]"
1 6 PRO 0.660 0.089 17 0 "[ . 1 . 2]"
1 7 ALA 0.061 0.031 19 0 "[ . 1 . 2]"
1 8 VAL 0.096 0.021 14 0 "[ . 1 . 2]"
1 9 CYS 0.547 0.077 19 0 "[ . 1 . 2]"
1 10 GLU 0.740 0.082 19 0 "[ . 1 . 2]"
1 11 MET 0.107 0.021 15 0 "[ . 1 . 2]"
1 12 CYS 0.025 0.012 18 0 "[ . 1 . 2]"
1 13 GLY 0.887 0.068 16 0 "[ . 1 . 2]"
1 14 ILE 1.410 0.124 19 0 "[ . 1 . 2]"
1 15 VAL 2.238 0.124 19 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 THR 0.832 0.089 17 0 "[ . 1 . 2]"
1 18 ARG 0.155 0.048 19 0 "[ . 1 . 2]"
1 19 GLU 0.295 0.065 13 0 "[ . 1 . 2]"
1 20 ALA 0.056 0.042 19 0 "[ . 1 . 2]"
1 21 PHE 0.683 0.088 19 0 "[ . 1 . 2]"
1 22 PHE 0.423 0.064 15 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 THR 0.028 0.012 12 0 "[ . 1 . 2]"
1 26 LYS 0.565 0.088 19 0 "[ . 1 . 2]"
1 27 ARG 0.255 0.043 13 0 "[ . 1 . 2]"
1 28 PHE 2.166 0.160 16 0 "[ . 1 . 2]"
1 29 CYS 1.010 0.109 20 0 "[ . 1 . 2]"
1 30 SER 0.561 0.160 16 0 "[ . 1 . 2]"
1 31 VAL 0.053 0.032 20 0 "[ . 1 . 2]"
1 32 SER 0.067 0.052 20 0 "[ . 1 . 2]"
1 33 CYS 0.296 0.132 16 0 "[ . 1 . 2]"
1 34 SER 0.234 0.041 20 0 "[ . 1 . 2]"
1 35 ARG 0.094 0.030 14 0 "[ . 1 . 2]"
1 36 SER 0.069 0.021 15 0 "[ . 1 . 2]"
1 37 TYR 2.324 0.127 19 0 "[ . 1 . 2]"
1 38 SER 1.470 0.127 19 0 "[ . 1 . 2]"
1 39 SER 0.769 0.071 20 0 "[ . 1 . 2]"
1 40 ASN 0.828 0.254 14 0 "[ . 1 . 2]"
1 41 SER 0.649 0.254 14 0 "[ . 1 . 2]"
1 42 LYS 0.367 0.051 4 0 "[ . 1 . 2]"
1 43 LYS 0.328 0.051 4 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 HA 1 3 GLY H 4.000 . 4.750 3.041 2.139 3.574 . 0 0 "[ . 1 . 2]" 2
2 1 2 SER QB 1 3 GLY QA 5.000 . 6.000 3.745 3.318 4.146 . 0 0 "[ . 1 . 2]" 2
3 1 2 SER QB 1 4 SER H 5.000 . 6.000 4.871 2.604 6.050 0.050 11 0 "[ . 1 . 2]" 2
4 1 2 SER HA 1 5 GLU QG 4.000 . 4.750 4.251 2.109 4.785 0.035 1 0 "[ . 1 . 2]" 2
5 1 3 GLY QA 1 4 SER H 4.000 . 4.750 2.391 2.110 2.898 . 0 0 "[ . 1 . 2]" 2
6 1 3 GLY QA 1 5 GLU H 5.000 . 6.000 4.165 3.137 5.362 . 0 0 "[ . 1 . 2]" 2
7 1 3 GLY H 1 4 SER H 5.000 . 6.000 3.487 1.729 4.640 0.071 18 0 "[ . 1 . 2]" 2
8 1 4 SER HA 1 5 GLU H 3.000 . 3.500 2.677 2.201 3.528 0.028 11 0 "[ . 1 . 2]" 2
9 1 4 SER QB 1 5 GLU H 4.000 . 4.750 3.863 2.824 4.033 . 0 0 "[ . 1 . 2]" 2
10 1 4 SER HA 1 17 THR HB 4.000 . 4.750 3.224 1.898 4.558 . 0 0 "[ . 1 . 2]" 2
11 1 4 SER HA 1 17 THR MG 4.000 . 4.750 3.631 2.788 4.486 . 0 0 "[ . 1 . 2]" 2
12 1 4 SER QB 1 17 THR HB 5.000 . 6.000 3.669 1.978 6.004 0.004 17 0 "[ . 1 . 2]" 2
13 1 4 SER HA 1 18 ARG H 5.000 . 6.000 4.090 3.141 5.430 . 0 0 "[ . 1 . 2]" 2
14 1 3 GLY H 1 5 GLU QG 5.000 . 6.000 4.429 3.040 5.640 . 0 0 "[ . 1 . 2]" 2
15 1 4 SER H 1 5 GLU QG 5.000 . 6.000 3.963 2.418 5.010 . 0 0 "[ . 1 . 2]" 2
16 1 4 SER H 1 5 GLU H 4.000 . 4.750 2.848 1.796 3.850 0.004 18 0 "[ . 1 . 2]" 2
17 1 5 GLU H 1 5 GLU HA 3.000 . 3.500 2.823 2.715 2.942 . 0 0 "[ . 1 . 2]" 2
18 1 5 GLU H 1 5 GLU QB 3.000 . 3.500 2.434 2.108 2.741 . 0 0 "[ . 1 . 2]" 2
19 1 5 GLU H 1 5 GLU QG 4.000 . 4.750 2.468 1.902 3.590 . 0 0 "[ . 1 . 2]" 2
20 1 5 GLU HA 1 6 PRO QD 3.000 . 3.500 1.921 1.787 2.113 0.013 10 0 "[ . 1 . 2]" 2
21 1 5 GLU HA 1 18 ARG H 5.000 . 6.000 4.909 4.472 5.632 . 0 0 "[ . 1 . 2]" 2
22 1 5 GLU QB 1 18 ARG H 5.000 . 6.000 3.900 2.421 5.221 . 0 0 "[ . 1 . 2]" 2
23 1 5 GLU QG 1 18 ARG H 5.000 . 6.000 4.940 3.174 5.569 . 0 0 "[ . 1 . 2]" 2
24 1 5 GLU QG 1 6 PRO QD 4.000 . 4.750 3.723 3.118 4.372 . 0 0 "[ . 1 . 2]" 2
25 1 5 GLU H 1 6 PRO QD 5.000 . 6.000 4.247 4.073 4.405 . 0 0 "[ . 1 . 2]" 2
26 1 6 PRO HA 1 7 ALA H 2.500 . 2.800 2.174 2.141 2.309 . 0 0 "[ . 1 . 2]" 2
27 1 6 PRO QB 1 7 ALA H 4.000 . 4.750 3.221 2.775 3.547 . 0 0 "[ . 1 . 2]" 2
28 1 6 PRO HA 1 15 VAL MG2 5.000 . 6.000 5.889 5.561 6.058 0.058 18 0 "[ . 1 . 2]" 2
29 1 6 PRO HA 1 17 THR MG 4.000 . 4.750 3.734 3.002 4.247 . 0 0 "[ . 1 . 2]" 2
30 1 6 PRO HA 1 17 THR H 4.000 . 4.750 4.493 3.478 4.839 0.089 17 0 "[ . 1 . 2]" 2
31 1 6 PRO HA 1 18 ARG H 4.000 . 4.750 3.956 3.189 4.465 . 0 0 "[ . 1 . 2]" 2
32 1 7 ALA HA 1 8 VAL MG2 4.000 . 4.750 3.527 3.074 3.751 . 0 0 "[ . 1 . 2]" 2
33 1 7 ALA HA 1 8 VAL H 2.500 . 2.800 2.232 2.143 2.511 . 0 0 "[ . 1 . 2]" 2
34 1 7 ALA MB 1 8 VAL H 4.000 . 4.750 3.141 2.282 3.510 . 0 0 "[ . 1 . 2]" 2
35 1 7 ALA H 1 8 VAL H 4.000 . 4.750 4.247 3.981 4.533 . 0 0 "[ . 1 . 2]" 2
36 1 7 ALA MB 1 16 GLY H 4.000 . 4.750 3.420 2.976 3.787 . 0 0 "[ . 1 . 2]" 2
37 1 7 ALA MB 1 18 ARG QD 5.000 . 6.000 4.549 2.347 6.031 0.031 19 0 "[ . 1 . 2]" 2
38 1 7 ALA MB 1 18 ARG H 4.000 . 4.750 3.860 3.493 4.193 . 0 0 "[ . 1 . 2]" 2
39 1 7 ALA MB 1 21 PHE QD 4.000 . 4.750 3.030 2.378 3.594 . 0 0 "[ . 1 . 2]" 2
40 1 7 ALA MB 1 21 PHE HZ 5.000 . 6.000 4.572 3.186 4.951 . 0 0 "[ . 1 . 2]" 2
41 1 8 VAL H 1 8 VAL HB 3.000 . 3.500 2.694 2.575 2.893 . 0 0 "[ . 1 . 2]" 2
42 1 8 VAL H 1 8 VAL MG1 4.000 . 4.750 3.826 3.779 3.961 . 0 0 "[ . 1 . 2]" 2
43 1 8 VAL H 1 8 VAL MG2 4.000 . 4.750 2.338 2.108 2.925 . 0 0 "[ . 1 . 2]" 2
44 1 8 VAL HA 1 9 CYS HB3 4.000 . 4.750 4.703 4.533 4.765 0.015 10 0 "[ . 1 . 2]" 2
45 1 8 VAL HA 1 9 CYS H 3.000 . 3.500 2.165 2.132 2.227 . 0 0 "[ . 1 . 2]" 2
46 1 8 VAL MG1 1 9 CYS HB3 5.000 . 6.000 3.948 3.550 4.227 . 0 0 "[ . 1 . 2]" 2
47 1 8 VAL MG1 1 9 CYS H 4.000 . 4.750 2.322 2.037 2.511 . 0 0 "[ . 1 . 2]" 2
48 1 8 VAL MG2 1 9 CYS H 5.000 . 6.000 4.114 4.037 4.217 . 0 0 "[ . 1 . 2]" 2
49 1 8 VAL MG1 1 12 CYS H 5.000 . 6.000 5.817 5.200 5.993 . 0 0 "[ . 1 . 2]" 2
50 1 8 VAL MG1 1 13 GLY QA 4.000 . 4.750 2.594 1.806 3.076 . 0 0 "[ . 1 . 2]" 2
51 1 8 VAL MG1 1 13 GLY H 5.000 . 6.000 4.052 3.567 4.595 . 0 0 "[ . 1 . 2]" 2
52 1 8 VAL MG1 1 14 ILE H 5.000 . 6.000 4.211 3.601 5.094 . 0 0 "[ . 1 . 2]" 2
53 1 8 VAL HA 1 15 VAL MG1 4.000 . 4.750 2.754 2.302 3.324 . 0 0 "[ . 1 . 2]" 2
54 1 8 VAL MG1 1 15 VAL MG1 4.000 . 4.750 3.565 3.352 4.230 . 0 0 "[ . 1 . 2]" 2
55 1 8 VAL MG2 1 15 VAL MG1 4.000 . 4.750 2.012 1.800 2.979 . 5 0 "[ . 1 . 2]" 2
56 1 8 VAL MG2 1 16 GLY H 5.000 . 6.000 4.511 3.972 5.318 . 0 0 "[ . 1 . 2]" 2
57 1 8 VAL HA 1 21 PHE QE 4.000 . 4.750 4.219 3.388 4.714 . 0 0 "[ . 1 . 2]" 2
58 1 8 VAL HA 1 21 PHE HZ 4.000 . 4.750 4.149 3.186 4.392 . 0 0 "[ . 1 . 2]" 2
59 1 8 VAL MG1 1 21 PHE HZ 5.000 . 6.000 5.142 4.632 5.421 . 0 0 "[ . 1 . 2]" 2
60 1 8 VAL MG2 1 21 PHE HZ 5.000 . 6.000 5.838 4.933 6.021 0.021 14 0 "[ . 1 . 2]" 2
61 1 8 VAL MG1 1 9 CYS HB2 5.000 . 6.000 4.542 4.339 4.820 . 0 0 "[ . 1 . 2]" 2
62 1 9 CYS HA 1 9 CYS HB2 3.000 . 3.500 2.490 2.385 2.538 . 0 0 "[ . 1 . 2]" 2
63 1 9 CYS H 1 9 CYS HB3 3.000 . 3.500 2.553 2.386 2.643 . 0 0 "[ . 1 . 2]" 2
64 1 9 CYS H 1 9 CYS HB2 3.000 . 3.500 2.593 2.470 2.712 . 0 0 "[ . 1 . 2]" 2
65 1 9 CYS HA 1 10 GLU H 3.000 . 3.500 2.143 2.103 2.278 . 0 0 "[ . 1 . 2]" 2
66 1 9 CYS HB2 1 10 GLU H 4.000 . 4.750 4.369 4.129 4.574 . 0 0 "[ . 1 . 2]" 2
67 1 9 CYS HA 1 11 MET H 4.000 . 4.750 3.648 3.439 3.811 . 0 0 "[ . 1 . 2]" 2
68 1 9 CYS HB2 1 11 MET H 4.000 . 4.750 4.583 4.299 4.753 0.003 18 0 "[ . 1 . 2]" 2
69 1 9 CYS HB2 1 12 CYS H 4.000 . 4.750 4.219 4.116 4.428 . 0 0 "[ . 1 . 2]" 2
70 1 9 CYS HA 1 13 GLY H 5.000 . 6.000 4.281 4.203 4.431 . 0 0 "[ . 1 . 2]" 2
71 1 9 CYS HB2 1 13 GLY H 4.000 . 4.750 3.725 3.580 4.004 . 0 0 "[ . 1 . 2]" 2
72 1 9 CYS HB3 1 14 ILE H 3.000 . 3.500 2.257 1.840 2.825 . 0 0 "[ . 1 . 2]" 2
73 1 9 CYS HB2 1 14 ILE HB 3.000 . 3.500 3.292 2.774 3.514 0.014 13 0 "[ . 1 . 2]" 2
74 1 9 CYS HB2 1 14 ILE QG 4.000 . 4.750 3.819 2.645 4.368 . 0 0 "[ . 1 . 2]" 2
75 1 9 CYS HB2 1 14 ILE H 4.000 . 4.750 3.528 2.950 4.138 . 0 0 "[ . 1 . 2]" 2
76 1 9 CYS HA 1 21 PHE QD 4.000 . 4.750 4.562 3.721 4.759 0.009 18 0 "[ . 1 . 2]" 2
77 1 9 CYS HA 1 21 PHE QE 3.000 . 3.500 2.939 2.472 3.195 . 0 0 "[ . 1 . 2]" 2
78 1 9 CYS HA 1 21 PHE HZ 5.000 . 6.000 4.620 3.630 5.197 . 0 0 "[ . 1 . 2]" 2
79 1 9 CYS HB2 1 21 PHE QD 4.000 . 4.750 4.469 3.853 4.786 0.036 19 0 "[ . 1 . 2]" 2
80 1 9 CYS HB2 1 21 PHE QE 4.000 . 4.750 2.223 1.978 2.617 . 0 0 "[ . 1 . 2]" 2
81 1 9 CYS HB2 1 21 PHE HZ 3.000 . 3.500 2.831 2.296 3.507 0.007 13 0 "[ . 1 . 2]" 2
82 1 9 CYS H 1 21 PHE QE 5.000 . 6.000 3.397 2.653 3.905 . 0 0 "[ . 1 . 2]" 2
83 1 9 CYS H 1 21 PHE HZ 3.000 . 3.500 3.447 3.074 3.522 0.022 13 0 "[ . 1 . 2]" 2
84 1 9 CYS HA 1 28 PHE HA 3.000 . 3.500 2.621 2.262 3.129 . 0 0 "[ . 1 . 2]" 2
85 1 9 CYS HA 1 28 PHE QD 5.000 . 6.000 3.856 3.492 4.395 . 0 0 "[ . 1 . 2]" 2
86 1 9 CYS HA 1 29 CYS H 4.000 . 4.750 3.645 3.270 4.058 . 0 0 "[ . 1 . 2]" 2
87 1 9 CYS HB2 1 29 CYS H 4.000 . 4.750 2.853 2.433 3.602 . 0 0 "[ . 1 . 2]" 2
88 1 10 GLU HA 1 10 GLU HB3 3.000 . 3.500 2.713 2.422 3.022 . 0 0 "[ . 1 . 2]" 2
89 1 10 GLU H 1 10 GLU HB3 4.000 . 4.750 3.306 2.476 3.589 . 0 0 "[ . 1 . 2]" 2
90 1 10 GLU HA 1 10 GLU HB2 3.000 . 3.500 2.872 2.447 3.020 . 0 0 "[ . 1 . 2]" 2
91 1 10 GLU H 1 10 GLU HB2 3.000 . 3.500 2.291 2.040 2.565 . 0 0 "[ . 1 . 2]" 2
92 1 10 GLU HA 1 10 GLU QG 3.000 . 3.500 2.507 2.007 2.913 . 0 0 "[ . 1 . 2]" 2
93 1 10 GLU H 1 10 GLU QG 4.000 . 4.750 3.069 1.981 4.006 . 0 0 "[ . 1 . 2]" 2
94 1 10 GLU HA 1 11 MET H 4.000 . 4.750 3.438 3.150 3.513 . 0 0 "[ . 1 . 2]" 2
95 1 10 GLU HB3 1 11 MET H 4.000 . 4.750 3.662 3.086 4.350 . 0 0 "[ . 1 . 2]" 2
96 1 10 GLU HB2 1 11 MET H 4.000 . 4.750 3.459 3.085 4.377 . 0 0 "[ . 1 . 2]" 2
97 1 10 GLU QG 1 11 MET H 5.000 . 6.000 4.452 4.029 4.781 . 0 0 "[ . 1 . 2]" 2
98 1 10 GLU H 1 12 CYS H 5.000 . 6.000 4.764 4.133 5.036 . 0 0 "[ . 1 . 2]" 2
99 1 10 GLU HB3 1 28 PHE QD 4.000 . 4.750 4.043 3.158 4.762 0.012 3 0 "[ . 1 . 2]" 2
100 1 10 GLU HB3 1 28 PHE QE 4.000 . 4.750 2.620 1.948 3.314 . 0 0 "[ . 1 . 2]" 2
101 1 10 GLU HB3 1 28 PHE HZ 4.000 . 4.750 4.337 3.223 4.788 0.038 19 0 "[ . 1 . 2]" 2
102 1 10 GLU HB2 1 28 PHE QD 4.000 . 4.750 3.281 2.637 4.613 . 0 0 "[ . 1 . 2]" 2
103 1 10 GLU HB2 1 28 PHE QE 4.000 . 4.750 2.344 1.822 4.110 . 0 0 "[ . 1 . 2]" 2
104 1 10 GLU HB2 1 28 PHE HZ 4.000 . 4.750 4.058 3.598 4.786 0.036 15 0 "[ . 1 . 2]" 2
105 1 10 GLU QG 1 28 PHE QD 4.000 . 4.750 4.561 3.767 4.797 0.047 16 0 "[ . 1 . 2]" 2
106 1 10 GLU QG 1 28 PHE QE 5.000 . 6.000 3.423 3.065 3.781 . 0 0 "[ . 1 . 2]" 2
107 1 10 GLU H 1 28 PHE QD 4.000 . 4.750 2.993 2.428 3.232 . 0 0 "[ . 1 . 2]" 2
108 1 10 GLU HB3 1 37 TYR QE 4.000 . 4.750 2.442 1.889 4.660 . 0 0 "[ . 1 . 2]" 2
109 1 10 GLU HB2 1 37 TYR QE 5.000 . 6.000 3.569 2.812 5.973 . 0 0 "[ . 1 . 2]" 2
110 1 10 GLU QG 1 37 TYR QD 4.000 . 4.750 4.611 3.707 4.832 0.082 19 0 "[ . 1 . 2]" 2
111 1 10 GLU QG 1 37 TYR QE 5.000 . 6.000 3.471 2.195 4.492 . 0 0 "[ . 1 . 2]" 2
112 1 9 CYS HB3 1 11 MET H 4.000 . 4.750 3.833 3.534 4.157 . 0 0 "[ . 1 . 2]" 2
113 1 10 GLU H 1 11 MET H 4.000 . 4.750 2.723 2.562 2.980 . 0 0 "[ . 1 . 2]" 2
114 1 11 MET HA 1 11 MET HB3 3.000 . 3.500 3.005 2.982 3.024 . 0 0 "[ . 1 . 2]" 2
115 1 11 MET HA 1 11 MET ME 4.000 . 4.750 4.047 2.922 4.743 . 0 0 "[ . 1 . 2]" 2
116 1 11 MET H 1 11 MET HA 3.000 . 3.500 2.915 2.895 2.950 . 0 0 "[ . 1 . 2]" 2
117 1 11 MET HB3 1 11 MET ME 4.000 . 4.750 4.024 3.418 4.289 . 0 0 "[ . 1 . 2]" 2
118 1 11 MET H 1 11 MET HB3 3.000 . 3.500 2.692 2.359 2.850 . 0 0 "[ . 1 . 2]" 2
119 1 11 MET HA 1 11 MET HB2 3.000 . 3.500 2.555 2.395 2.645 . 0 0 "[ . 1 . 2]" 2
120 1 11 MET H 1 11 MET HB2 3.000 . 3.500 2.595 2.402 3.164 . 0 0 "[ . 1 . 2]" 2
121 1 11 MET H 1 11 MET QG 4.000 . 4.750 4.060 3.942 4.196 . 0 0 "[ . 1 . 2]" 2
122 1 11 MET H 1 11 MET ME 5.000 . 6.000 5.686 5.192 5.897 . 0 0 "[ . 1 . 2]" 2
123 1 11 MET HA 1 12 CYS H 4.000 . 4.750 3.570 3.443 3.601 . 0 0 "[ . 1 . 2]" 2
124 1 11 MET HB3 1 12 CYS H 5.000 . 6.000 2.274 2.179 3.348 . 0 0 "[ . 1 . 2]" 2
125 1 11 MET HB2 1 12 CYS H 4.000 . 4.750 3.578 3.406 4.135 . 0 0 "[ . 1 . 2]" 2
126 1 11 MET QG 1 12 CYS H 4.000 . 4.750 3.743 2.974 4.479 . 0 0 "[ . 1 . 2]" 2
127 1 11 MET HA 1 28 PHE QD 5.000 . 6.000 4.683 3.603 5.062 . 0 0 "[ . 1 . 2]" 2
128 1 11 MET HA 1 28 PHE QE 5.000 . 6.000 4.585 3.037 5.162 . 0 0 "[ . 1 . 2]" 2
129 1 11 MET HB3 1 28 PHE QD 4.000 . 4.750 3.649 2.252 4.059 . 0 0 "[ . 1 . 2]" 2
130 1 11 MET HB3 1 28 PHE QE 5.000 . 6.000 4.966 3.839 5.553 . 0 0 "[ . 1 . 2]" 2
131 1 11 MET HB2 1 28 PHE QD 4.000 . 4.750 2.898 2.007 3.634 . 0 0 "[ . 1 . 2]" 2
132 1 11 MET HB2 1 28 PHE QE 4.000 . 4.750 3.530 2.499 4.247 . 0 0 "[ . 1 . 2]" 2
133 1 11 MET QG 1 28 PHE QD 5.000 . 6.000 4.649 3.701 5.269 . 0 0 "[ . 1 . 2]" 2
134 1 11 MET QG 1 28 PHE QE 5.000 . 6.000 5.090 4.153 5.981 . 0 0 "[ . 1 . 2]" 2
135 1 11 MET QG 1 33 CYS HA 4.000 . 4.750 3.412 2.790 4.351 . 0 0 "[ . 1 . 2]" 2
136 1 11 MET QG 1 33 CYS QB 4.000 . 4.750 3.793 3.227 4.745 . 0 0 "[ . 1 . 2]" 2
137 1 11 MET HA 1 37 TYR QE 4.000 . 4.750 2.965 2.003 3.518 . 0 0 "[ . 1 . 2]" 2
138 1 11 MET HB3 1 37 TYR QD 5.000 . 6.000 4.070 3.536 4.670 . 0 0 "[ . 1 . 2]" 2
139 1 11 MET HB2 1 37 TYR HB2 3.000 . 3.500 3.101 1.824 3.510 0.010 14 0 "[ . 1 . 2]" 2
140 1 11 MET HB2 1 37 TYR QD 4.000 . 4.750 2.463 1.889 3.430 . 0 0 "[ . 1 . 2]" 2
141 1 11 MET ME 1 37 TYR QD 5.000 . 6.000 4.008 2.545 4.998 . 0 0 "[ . 1 . 2]" 2
142 1 11 MET ME 1 37 TYR H 5.000 . 6.000 4.040 2.433 5.183 . 0 0 "[ . 1 . 2]" 2
143 1 11 MET QG 1 37 TYR QD 5.000 . 6.000 3.268 1.955 4.022 . 0 0 "[ . 1 . 2]" 2
144 1 11 MET QG 1 37 TYR H 5.000 . 6.000 3.989 2.421 4.779 . 0 0 "[ . 1 . 2]" 2
145 1 11 MET ME 1 40 ASN QD 5.000 . 6.000 3.582 2.275 4.738 . 0 0 "[ . 1 . 2]" 2
146 1 9 CYS HB3 1 12 CYS H 4.000 . 4.750 3.031 2.866 3.367 . 0 0 "[ . 1 . 2]" 2
147 1 11 MET QG 1 12 CYS HA 4.000 . 4.750 4.216 3.551 4.755 0.005 19 0 "[ . 1 . 2]" 2
148 1 11 MET H 1 12 CYS H 3.000 . 3.500 2.521 2.085 2.607 . 0 0 "[ . 1 . 2]" 2
149 1 12 CYS HA 1 13 GLY H 4.000 . 4.750 3.518 3.491 3.558 . 0 0 "[ . 1 . 2]" 2
150 1 12 CYS QB 1 13 GLY H 4.000 . 4.750 2.710 2.138 2.944 . 0 0 "[ . 1 . 2]" 2
151 1 12 CYS QB 1 14 ILE QG 5.000 . 6.000 2.377 1.842 3.482 . 0 0 "[ . 1 . 2]" 2
152 1 12 CYS QB 1 14 ILE H 5.000 . 6.000 2.432 2.210 2.664 . 0 0 "[ . 1 . 2]" 2
153 1 9 CYS HB3 1 13 GLY H 3.000 . 3.500 1.983 1.844 2.255 . 0 0 "[ . 1 . 2]" 2
154 1 11 MET H 1 13 GLY H 4.000 . 4.750 3.495 3.122 4.017 . 0 0 "[ . 1 . 2]" 2
155 1 12 CYS H 1 13 GLY H 3.000 . 3.500 2.354 1.980 2.512 . 0 0 "[ . 1 . 2]" 2
156 1 9 CYS HB3 1 14 ILE HB 4.000 . 4.750 3.362 2.944 3.566 . 0 0 "[ . 1 . 2]" 2
157 1 9 CYS HB3 1 14 ILE QG 4.000 . 4.750 3.532 2.237 4.207 . 0 0 "[ . 1 . 2]" 2
158 1 9 CYS H 1 14 ILE QG 5.000 . 6.000 4.277 3.483 4.558 . 0 0 "[ . 1 . 2]" 2
159 1 12 CYS H 1 14 ILE HB 5.000 . 6.000 5.531 4.964 6.012 0.012 18 0 "[ . 1 . 2]" 2
160 1 12 CYS H 1 14 ILE QG 5.000 . 6.000 4.672 3.676 5.655 . 0 0 "[ . 1 . 2]" 2
161 1 12 CYS H 1 14 ILE H 4.000 . 4.750 4.034 3.753 4.356 . 0 0 "[ . 1 . 2]" 2
162 1 13 GLY H 1 14 ILE HB 4.000 . 4.750 4.618 4.010 4.762 0.012 17 0 "[ . 1 . 2]" 2
163 1 13 GLY H 1 14 ILE QG 5.000 . 6.000 3.931 2.970 4.794 . 0 0 "[ . 1 . 2]" 2
164 1 13 GLY H 1 14 ILE H 3.000 . 3.500 2.408 1.916 2.733 . 0 0 "[ . 1 . 2]" 2
165 1 14 ILE HA 1 14 ILE QG 3.000 . 3.500 2.174 2.029 2.305 . 0 0 "[ . 1 . 2]" 2
166 1 14 ILE H 1 14 ILE HA 3.000 . 3.500 2.828 2.755 2.923 . 0 0 "[ . 1 . 2]" 2
167 1 14 ILE H 1 14 ILE HB 3.000 . 3.500 2.663 2.197 2.998 . 0 0 "[ . 1 . 2]" 2
168 1 14 ILE H 1 14 ILE QG 4.000 . 4.750 2.250 1.891 3.979 . 0 0 "[ . 1 . 2]" 2
169 1 14 ILE QG 1 14 ILE MG 3.000 . 3.500 2.191 2.048 2.343 . 0 0 "[ . 1 . 2]" 2
170 1 14 ILE H 1 14 ILE QG 3.000 . 3.500 2.178 1.885 3.171 . 0 0 "[ . 1 . 2]" 2
171 1 14 ILE HA 1 15 VAL HB 4.000 . 4.750 4.780 4.553 4.874 0.124 19 0 "[ . 1 . 2]" 2
172 1 14 ILE HA 1 15 VAL MG2 4.000 . 4.750 3.348 2.953 3.514 . 0 0 "[ . 1 . 2]" 2
173 1 14 ILE HB 1 15 VAL H 5.000 . 6.000 3.845 2.716 4.477 . 0 0 "[ . 1 . 2]" 2
174 1 14 ILE QG 1 15 VAL H 4.000 . 4.750 4.356 3.094 4.689 . 0 0 "[ . 1 . 2]" 2
175 1 14 ILE QG 1 16 GLY H 5.000 . 6.000 4.470 4.029 4.978 . 0 0 "[ . 1 . 2]" 2
176 1 14 ILE QG 1 29 CYS QB 4.000 . 4.750 4.306 2.639 4.794 0.044 6 0 "[ . 1 . 2]" 2
177 1 14 ILE QG 1 29 CYS H 5.000 . 6.000 5.208 4.069 5.914 . 0 0 "[ . 1 . 2]" 2
178 1 6 PRO QB 1 15 VAL MG1 4.000 . 4.750 2.262 1.808 3.048 . 0 0 "[ . 1 . 2]" 2
179 1 6 PRO QG 1 15 VAL MG1 5.000 . 6.000 3.762 3.070 4.584 . 0 0 "[ . 1 . 2]" 2
180 1 7 ALA H 1 15 VAL HA 5.000 . 6.000 4.118 3.674 4.489 . 0 0 "[ . 1 . 2]" 2
181 1 7 ALA H 1 15 VAL MG1 5.000 . 6.000 2.790 2.266 3.506 . 0 0 "[ . 1 . 2]" 2
182 1 8 VAL MG1 1 15 VAL MG2 4.000 . 4.750 2.150 1.796 3.158 0.004 1 0 "[ . 1 . 2]" 2
183 1 8 VAL MG2 1 15 VAL MG2 4.000 . 4.750 2.135 1.792 3.108 0.008 6 0 "[ . 1 . 2]" 2
184 1 9 CYS H 1 15 VAL MG1 4.000 . 4.750 4.502 4.156 4.827 0.077 19 0 "[ . 1 . 2]" 2
185 1 9 CYS HB2 1 15 VAL MG2 5.000 . 6.000 5.408 4.688 5.990 . 0 0 "[ . 1 . 2]" 2
186 1 13 GLY QA 1 15 VAL MG1 5.000 . 6.000 6.043 6.012 6.068 0.068 16 0 "[ . 1 . 2]" 2
187 1 14 ILE QG 1 15 VAL HA 4.000 . 4.750 3.769 3.414 4.015 . 0 0 "[ . 1 . 2]" 2
188 1 14 ILE QG 1 15 VAL HB 4.000 . 4.750 4.369 4.064 4.546 . 0 0 "[ . 1 . 2]" 2
189 1 14 ILE HA 1 15 VAL MG1 5.000 . 6.000 5.374 5.263 5.424 . 0 0 "[ . 1 . 2]" 2
190 1 14 ILE HA 1 15 VAL H 2.500 . 2.800 2.245 2.133 2.659 . 0 0 "[ . 1 . 2]" 2
191 1 14 ILE QG 1 15 VAL H 4.000 . 4.750 2.332 1.799 2.739 0.001 19 0 "[ . 1 . 2]" 2
192 1 14 ILE H 1 15 VAL H 4.000 . 4.750 4.555 4.480 4.658 . 0 0 "[ . 1 . 2]" 2
193 1 15 VAL HA 1 15 VAL HB 3.000 . 3.500 3.008 2.992 3.021 . 0 0 "[ . 1 . 2]" 2
194 1 15 VAL H 1 15 VAL HB 3.000 . 3.500 2.777 2.682 3.089 . 0 0 "[ . 1 . 2]" 2
195 1 15 VAL H 1 15 VAL MG1 4.000 . 4.750 3.876 3.813 4.005 . 0 0 "[ . 1 . 2]" 2
196 1 15 VAL H 1 15 VAL MG2 4.000 . 4.750 2.509 2.267 3.003 . 0 0 "[ . 1 . 2]" 2
197 1 15 VAL HA 1 16 GLY H 2.500 . 2.800 2.202 2.136 2.239 . 0 0 "[ . 1 . 2]" 2
198 1 15 VAL HB 1 16 GLY H 4.000 . 4.750 3.906 3.745 4.206 . 0 0 "[ . 1 . 2]" 2
199 1 15 VAL MG1 1 16 GLY H 4.000 . 4.750 2.391 2.050 2.966 . 0 0 "[ . 1 . 2]" 2
200 1 15 VAL MG2 1 16 GLY H 5.000 . 6.000 4.137 4.046 4.325 . 0 0 "[ . 1 . 2]" 2
201 1 15 VAL MG1 1 17 THR MG 5.000 . 6.000 5.001 4.719 5.646 . 0 0 "[ . 1 . 2]" 2
202 1 15 VAL MG1 1 17 THR H 5.000 . 6.000 5.125 4.756 5.388 . 0 0 "[ . 1 . 2]" 2
203 1 15 VAL HA 1 21 PHE HZ 4.000 . 4.750 3.207 2.243 3.749 . 0 0 "[ . 1 . 2]" 2
204 1 7 ALA H 1 16 GLY H 4.000 . 4.750 2.553 2.224 2.955 . 0 0 "[ . 1 . 2]" 2
205 1 14 ILE QG 1 16 GLY QA 5.000 . 6.000 3.974 3.751 4.480 . 0 0 "[ . 1 . 2]" 2
206 1 15 VAL MG1 1 16 GLY QA 5.000 . 6.000 3.456 3.331 3.693 . 0 0 "[ . 1 . 2]" 2
207 1 15 VAL H 1 16 GLY H 5.000 . 6.000 4.431 3.965 4.535 . 0 0 "[ . 1 . 2]" 2
208 1 16 GLY QA 1 17 THR H 3.000 . 3.500 2.251 2.152 2.302 . 0 0 "[ . 1 . 2]" 2
209 1 16 GLY H 1 17 THR H 4.000 . 4.750 4.362 4.299 4.417 . 0 0 "[ . 1 . 2]" 2
210 1 16 GLY QA 1 21 PHE QD 4.000 . 4.750 2.657 2.108 3.874 . 0 0 "[ . 1 . 2]" 2
211 1 16 GLY QA 1 21 PHE QE 4.000 . 4.750 2.171 1.877 2.894 . 0 0 "[ . 1 . 2]" 2
212 1 16 GLY QA 1 21 PHE HZ 4.000 . 4.750 4.049 3.441 4.486 . 0 0 "[ . 1 . 2]" 2
213 1 16 GLY H 1 21 PHE QD 5.000 . 6.000 3.989 3.641 4.551 . 0 0 "[ . 1 . 2]" 2
214 1 4 SER QB 1 17 THR MG 5.000 . 6.000 2.920 1.926 4.803 . 0 0 "[ . 1 . 2]" 2
215 1 5 GLU H 1 17 THR HB 4.000 . 4.750 4.621 3.475 4.782 0.032 13 0 "[ . 1 . 2]" 2
216 1 5 GLU H 1 17 THR MG 5.000 . 6.000 4.827 3.503 5.528 . 0 0 "[ . 1 . 2]" 2
217 1 7 ALA H 1 17 THR HA 4.000 . 4.750 3.580 3.110 4.144 . 0 0 "[ . 1 . 2]" 2
218 1 7 ALA H 1 17 THR MG 5.000 . 6.000 4.945 4.555 5.518 . 0 0 "[ . 1 . 2]" 2
219 1 17 THR HA 1 17 THR HB 3.000 . 3.500 2.465 2.347 2.724 . 0 0 "[ . 1 . 2]" 2
220 1 17 THR H 1 17 THR HB 4.000 . 4.750 3.610 3.464 3.695 . 0 0 "[ . 1 . 2]" 2
221 1 17 THR H 1 17 THR MG 4.000 . 4.750 2.359 1.917 3.374 . 0 0 "[ . 1 . 2]" 2
222 1 17 THR HB 1 18 ARG H 3.000 . 3.500 3.023 2.772 3.383 . 0 0 "[ . 1 . 2]" 2
223 1 17 THR MG 1 18 ARG H 4.000 . 4.750 3.930 3.102 4.208 . 0 0 "[ . 1 . 2]" 2
224 1 17 THR HA 1 19 GLU H 5.000 . 6.000 4.255 4.067 4.691 . 0 0 "[ . 1 . 2]" 2
225 1 17 THR HB 1 19 GLU H 4.000 . 4.750 3.091 2.588 3.545 . 0 0 "[ . 1 . 2]" 2
226 1 17 THR MG 1 19 GLU QG 5.000 . 6.000 5.286 3.584 6.014 0.014 17 0 "[ . 1 . 2]" 2
227 1 17 THR MG 1 19 GLU H 4.000 . 4.750 4.526 4.165 4.684 . 0 0 "[ . 1 . 2]" 2
228 1 17 THR HB 1 20 ALA H 5.000 . 6.000 4.136 2.768 4.977 . 0 0 "[ . 1 . 2]" 2
229 1 17 THR MG 1 20 ALA H 5.000 . 6.000 4.812 4.081 5.084 . 0 0 "[ . 1 . 2]" 2
230 1 5 GLU QG 1 18 ARG QB 4.000 . 4.750 4.117 2.040 4.756 0.006 3 0 "[ . 1 . 2]" 2
231 1 5 GLU H 1 18 ARG QB 5.000 . 6.000 3.692 2.228 5.380 . 0 0 "[ . 1 . 2]" 2
232 1 5 GLU QB 1 18 ARG QD 4.000 . 4.750 2.801 1.844 4.384 . 0 0 "[ . 1 . 2]" 2
233 1 5 GLU QG 1 18 ARG QD 4.000 . 4.750 3.159 1.801 4.384 . 0 0 "[ . 1 . 2]" 2
234 1 5 GLU H 1 18 ARG QD 5.000 . 6.000 3.437 1.971 4.972 . 0 0 "[ . 1 . 2]" 2
235 1 5 GLU QG 1 18 ARG QG 5.000 . 6.000 4.267 2.954 5.525 . 0 0 "[ . 1 . 2]" 2
236 1 5 GLU H 1 18 ARG QG 5.000 . 6.000 4.074 2.112 5.596 . 0 0 "[ . 1 . 2]" 2
237 1 5 GLU H 1 18 ARG H 4.000 . 4.750 3.800 2.876 4.598 . 0 0 "[ . 1 . 2]" 2
238 1 7 ALA MB 1 18 ARG HA 4.000 . 4.750 3.145 2.088 4.001 . 0 0 "[ . 1 . 2]" 2
239 1 17 THR H 1 18 ARG H 4.000 . 4.750 4.585 4.502 4.634 . 0 0 "[ . 1 . 2]" 2
240 1 18 ARG QB 1 18 ARG HE 4.000 . 4.750 3.251 2.026 4.120 . 0 0 "[ . 1 . 2]" 2
241 1 18 ARG H 1 18 ARG QB 3.000 . 3.500 2.282 2.036 2.662 . 0 0 "[ . 1 . 2]" 2
242 1 18 ARG HA 1 18 ARG QD 4.000 . 4.750 3.849 2.001 4.513 . 0 0 "[ . 1 . 2]" 2
243 1 18 ARG H 1 18 ARG QD 5.000 . 6.000 3.539 2.197 4.598 . 0 0 "[ . 1 . 2]" 2
244 1 18 ARG H 1 18 ARG QG 4.000 . 4.750 2.878 1.929 4.040 . 0 0 "[ . 1 . 2]" 2
245 1 18 ARG HA 1 19 GLU H 4.000 . 4.750 3.552 3.501 3.584 . 0 0 "[ . 1 . 2]" 2
246 1 18 ARG QB 1 19 GLU H 4.000 . 4.750 2.980 2.194 3.568 . 0 0 "[ . 1 . 2]" 2
247 1 18 ARG QG 1 19 GLU H 5.000 . 6.000 3.352 2.029 4.523 . 0 0 "[ . 1 . 2]" 2
248 1 5 GLU H 1 19 GLU H 5.000 . 6.000 5.236 4.710 6.032 0.032 18 0 "[ . 1 . 2]" 2
249 1 18 ARG H 1 19 GLU H 4.000 . 4.750 3.026 2.877 3.379 . 0 0 "[ . 1 . 2]" 2
250 1 19 GLU H 1 19 GLU HA 3.000 . 3.500 2.841 2.698 2.926 . 0 0 "[ . 1 . 2]" 2
251 1 19 GLU H 1 19 GLU QG 4.000 . 4.750 2.904 1.967 4.062 . 0 0 "[ . 1 . 2]" 2
252 1 19 GLU QB 1 20 ALA H 4.000 . 4.750 3.422 2.667 3.929 . 0 0 "[ . 1 . 2]" 2
253 1 19 GLU QG 1 20 ALA H 5.000 . 6.000 4.171 2.874 4.675 . 0 0 "[ . 1 . 2]" 2
254 1 17 THR HB 1 20 ALA MB 5.000 . 6.000 4.079 3.251 4.868 . 0 0 "[ . 1 . 2]" 2
255 1 17 THR MG 1 20 ALA MB 5.000 . 6.000 3.698 3.350 4.417 . 0 0 "[ . 1 . 2]" 2
256 1 17 THR H 1 20 ALA MB 4.000 . 4.750 2.812 1.921 3.478 . 0 0 "[ . 1 . 2]" 2
257 1 19 GLU HA 1 20 ALA H 4.000 . 4.750 3.303 3.163 3.538 . 0 0 "[ . 1 . 2]" 2
258 1 19 GLU H 1 20 ALA H 4.000 . 4.750 2.707 2.268 3.085 . 0 0 "[ . 1 . 2]" 2
259 1 20 ALA HA 1 21 PHE H 4.000 . 4.750 3.431 3.045 3.589 . 0 0 "[ . 1 . 2]" 2
260 1 20 ALA MB 1 21 PHE QD 4.000 . 4.750 2.934 2.550 3.914 . 0 0 "[ . 1 . 2]" 2
261 1 20 ALA MB 1 21 PHE QE 4.000 . 4.750 4.274 3.856 4.792 0.042 19 0 "[ . 1 . 2]" 2
262 1 20 ALA MB 1 21 PHE H 4.000 . 4.750 2.975 2.399 3.557 . 0 0 "[ . 1 . 2]" 2
263 1 7 ALA MB 1 21 PHE QE 5.000 . 6.000 3.614 2.257 4.015 . 0 0 "[ . 1 . 2]" 2
264 1 8 VAL H 1 21 PHE QE 5.000 . 6.000 5.261 4.071 5.804 . 0 0 "[ . 1 . 2]" 2
265 1 9 CYS HB3 1 21 PHE QE 5.000 . 6.000 3.861 3.380 4.208 . 0 0 "[ . 1 . 2]" 2
266 1 9 CYS HB3 1 21 PHE HZ 4.000 . 4.750 4.044 3.692 4.731 . 0 0 "[ . 1 . 2]" 2
267 1 10 GLU H 1 21 PHE QE 5.000 . 6.000 4.964 4.449 5.272 . 0 0 "[ . 1 . 2]" 2
268 1 14 ILE QG 1 21 PHE QD 5.000 . 6.000 4.938 4.155 5.828 . 0 0 "[ . 1 . 2]" 2
269 1 14 ILE QG 1 21 PHE QE 4.000 . 4.750 3.145 2.480 4.525 . 0 0 "[ . 1 . 2]" 2
270 1 14 ILE QG 1 21 PHE HZ 4.000 . 4.750 2.949 1.862 4.663 . 0 0 "[ . 1 . 2]" 2
271 1 15 VAL MG1 1 21 PHE HZ 5.000 . 6.000 4.833 4.199 5.364 . 0 0 "[ . 1 . 2]" 2
272 1 15 VAL MG2 1 21 PHE HZ 5.000 . 6.000 4.775 3.786 5.099 . 0 0 "[ . 1 . 2]" 2
273 1 16 GLY H 1 21 PHE QE 5.000 . 6.000 3.086 2.118 3.852 . 0 0 "[ . 1 . 2]" 2
274 1 16 GLY H 1 21 PHE HZ 4.000 . 4.750 3.626 2.865 4.264 . 0 0 "[ . 1 . 2]" 2
275 1 17 THR H 1 21 PHE QE 4.000 . 4.750 4.642 4.094 4.782 0.032 14 0 "[ . 1 . 2]" 2
276 1 19 GLU H 1 21 PHE H 5.000 . 6.000 4.247 3.843 5.083 . 0 0 "[ . 1 . 2]" 2
277 1 20 ALA H 1 21 PHE H 3.000 . 3.500 2.038 1.858 2.752 . 0 0 "[ . 1 . 2]" 2
278 1 21 PHE HA 1 21 PHE HB3 3.000 . 3.500 2.747 2.645 2.819 . 0 0 "[ . 1 . 2]" 2
279 1 21 PHE HA 1 21 PHE QD 3.000 . 3.500 2.658 2.098 2.919 . 0 0 "[ . 1 . 2]" 2
280 1 21 PHE HA 1 21 PHE QE 5.000 . 6.000 4.330 4.097 4.414 . 0 0 "[ . 1 . 2]" 2
281 1 21 PHE HB3 1 21 PHE QD 3.000 . 3.500 2.290 2.261 2.472 . 0 0 "[ . 1 . 2]" 2
282 1 21 PHE H 1 21 PHE HB3 3.000 . 3.500 3.415 3.314 3.530 0.030 20 0 "[ . 1 . 2]" 2
283 1 21 PHE H 1 21 PHE HB2 3.000 . 3.500 2.210 2.103 2.553 . 0 0 "[ . 1 . 2]" 2
284 1 21 PHE H 1 21 PHE QD 4.000 . 4.750 3.049 2.090 3.625 . 0 0 "[ . 1 . 2]" 2
285 1 21 PHE HA 1 22 PHE QD 5.000 . 6.000 5.687 5.550 5.933 . 0 0 "[ . 1 . 2]" 2
286 1 21 PHE HA 1 22 PHE H 4.000 . 4.750 2.352 2.270 2.546 . 0 0 "[ . 1 . 2]" 2
287 1 21 PHE HB3 1 22 PHE H 3.000 . 3.500 2.653 2.222 2.844 . 0 0 "[ . 1 . 2]" 2
288 1 21 PHE HB2 1 22 PHE H 4.000 . 4.750 3.976 3.674 4.093 . 0 0 "[ . 1 . 2]" 2
289 1 21 PHE HB3 1 28 PHE H 5.000 . 6.000 5.150 4.296 5.952 . 0 0 "[ . 1 . 2]" 2
290 1 21 PHE QD 1 28 PHE HA 4.000 . 4.750 3.999 3.601 4.621 . 0 0 "[ . 1 . 2]" 2
291 1 21 PHE QE 1 28 PHE HA 5.000 . 6.000 3.403 2.763 4.348 . 0 0 "[ . 1 . 2]" 2
292 1 21 PHE QE 1 29 CYS H 5.000 . 6.000 2.953 2.326 4.497 . 0 0 "[ . 1 . 2]" 2
293 1 21 PHE QD 1 22 PHE H 4.000 . 4.750 3.399 2.636 3.871 . 0 0 "[ . 1 . 2]" 2
294 1 22 PHE HA 1 22 PHE HB3 3.000 . 3.500 3.014 3.000 3.035 . 0 0 "[ . 1 . 2]" 2
295 1 22 PHE HA 1 22 PHE HB2 3.000 . 3.500 2.568 2.457 2.621 . 0 0 "[ . 1 . 2]" 2
296 1 22 PHE HA 1 22 PHE QD 4.000 . 4.750 1.935 1.867 2.031 . 0 0 "[ . 1 . 2]" 2
297 1 22 PHE HA 1 22 PHE QE 5.000 . 6.000 4.220 4.161 4.362 . 0 0 "[ . 1 . 2]" 2
298 1 22 PHE H 1 22 PHE HA 3.000 . 3.500 2.731 2.704 2.809 . 0 0 "[ . 1 . 2]" 2
299 1 22 PHE H 1 22 PHE HB3 4.000 . 4.750 2.826 2.515 2.939 . 0 0 "[ . 1 . 2]" 2
300 1 22 PHE H 1 22 PHE HB2 3.000 . 3.500 2.268 2.177 2.520 . 0 0 "[ . 1 . 2]" 2
301 1 22 PHE HB2 1 22 PHE QD 3.000 . 3.500 2.747 2.735 2.761 . 0 0 "[ . 1 . 2]" 2
302 1 22 PHE H 1 22 PHE QD 4.000 . 4.750 4.007 3.900 4.164 . 0 0 "[ . 1 . 2]" 2
303 1 22 PHE HA 1 23 SER H 5.000 . 6.000 2.169 2.132 2.310 . 0 0 "[ . 1 . 2]" 2
304 1 22 PHE HB3 1 23 SER H 4.000 . 4.750 4.246 3.677 4.465 . 0 0 "[ . 1 . 2]" 2
305 1 22 PHE HB2 1 23 SER H 4.000 . 4.750 4.495 4.098 4.576 . 0 0 "[ . 1 . 2]" 2
306 1 22 PHE HB3 1 30 SER H 4.000 . 4.750 4.606 3.549 4.814 0.064 15 0 "[ . 1 . 2]" 2
307 1 22 PHE HB2 1 30 SER H 4.000 . 4.750 3.766 2.663 4.294 . 0 0 "[ . 1 . 2]" 2
308 1 22 PHE HB3 1 31 VAL H 5.000 . 6.000 5.305 4.618 6.032 0.032 20 0 "[ . 1 . 2]" 2
309 1 22 PHE H 1 23 SER HA 5.000 . 6.000 5.551 5.403 5.653 . 0 0 "[ . 1 . 2]" 2
310 1 22 PHE QD 1 23 SER H 4.000 . 4.750 3.141 2.505 3.487 . 0 0 "[ . 1 . 2]" 2
311 1 22 PHE QE 1 23 SER H 5.000 . 6.000 4.707 3.746 5.121 . 0 0 "[ . 1 . 2]" 2
312 1 23 SER H 1 23 SER HA 3.000 . 3.500 2.787 2.671 2.922 . 0 0 "[ . 1 . 2]" 2
313 1 24 LYS H 1 24 LYS QG 4.000 . 4.750 3.708 2.129 4.062 . 0 0 "[ . 1 . 2]" 2
314 1 24 LYS H 1 26 LYS H 4.000 . 4.750 4.239 3.967 4.725 . 0 0 "[ . 1 . 2]" 2
315 1 22 PHE QD 1 25 THR MG 5.000 . 6.000 3.939 2.745 4.945 . 0 0 "[ . 1 . 2]" 2
316 1 22 PHE QE 1 25 THR MG 5.000 . 6.000 4.152 2.760 5.257 . 0 0 "[ . 1 . 2]" 2
317 1 25 THR HA 1 25 THR HB 3.000 . 3.500 2.665 2.459 3.005 . 0 0 "[ . 1 . 2]" 2
318 1 25 THR H 1 25 THR HB 4.000 . 4.750 3.529 2.861 3.779 . 0 0 "[ . 1 . 2]" 2
319 1 25 THR H 1 25 THR MG 4.000 . 4.750 3.290 2.657 3.939 . 0 0 "[ . 1 . 2]" 2
320 1 25 THR HB 1 26 LYS QB 4.000 . 4.750 4.563 4.427 4.748 . 0 0 "[ . 1 . 2]" 2
321 1 25 THR HB 1 27 ARG QD 4.000 . 4.750 3.605 1.993 4.755 0.005 15 0 "[ . 1 . 2]" 2
322 1 25 THR HB 1 27 ARG HE 4.000 . 4.750 3.798 1.997 4.762 0.012 12 0 "[ . 1 . 2]" 2
323 1 25 THR HB 1 27 ARG H 4.000 . 4.750 2.628 2.345 3.849 . 0 0 "[ . 1 . 2]" 2
324 1 18 ARG QG 1 26 LYS QG 4.000 . 4.750 3.600 1.799 4.798 0.048 19 0 "[ . 1 . 2]" 2
325 1 19 GLU HA 1 26 LYS QD 4.000 . 4.750 4.631 3.741 4.815 0.065 13 0 "[ . 1 . 2]" 2
326 1 19 GLU HA 1 26 LYS QE 4.000 . 4.750 3.851 3.216 4.244 . 0 0 "[ . 1 . 2]" 2
327 1 19 GLU HA 1 26 LYS HE2 4.000 . 4.750 4.318 3.271 4.776 0.026 8 0 "[ . 1 . 2]" 2
328 1 21 PHE QD 1 26 LYS HA 5.000 . 6.000 3.560 3.048 4.387 . 0 0 "[ . 1 . 2]" 2
329 1 21 PHE QD 1 26 LYS QB 5.000 . 6.000 4.866 4.082 5.879 . 0 0 "[ . 1 . 2]" 2
330 1 21 PHE HB2 1 26 LYS QD 4.000 . 4.750 3.193 2.599 3.726 . 0 0 "[ . 1 . 2]" 2
331 1 21 PHE QD 1 26 LYS QD 4.000 . 4.750 4.555 4.125 4.838 0.088 19 0 "[ . 1 . 2]" 2
332 1 21 PHE QD 1 26 LYS QG 5.000 . 6.000 4.585 3.358 6.009 0.009 17 0 "[ . 1 . 2]" 2
333 1 23 SER H 1 26 LYS QD 5.000 . 6.000 4.004 3.485 5.942 . 0 0 "[ . 1 . 2]" 2
334 1 25 THR H 1 26 LYS HA 4.000 . 4.750 4.168 4.018 4.367 . 0 0 "[ . 1 . 2]" 2
335 1 25 THR HA 1 26 LYS H 4.000 . 4.750 3.529 3.467 3.565 . 0 0 "[ . 1 . 2]" 2
336 1 25 THR H 1 26 LYS H 4.000 . 4.750 2.040 1.853 2.296 . 0 0 "[ . 1 . 2]" 2
337 1 26 LYS H 1 26 LYS HA 3.000 . 3.500 2.287 2.272 2.298 . 0 0 "[ . 1 . 2]" 2
338 1 26 LYS QB 1 26 LYS QD 3.000 . 3.500 2.228 1.987 2.437 . 0 0 "[ . 1 . 2]" 2
339 1 26 LYS HA 1 26 LYS QD 4.000 . 4.750 2.419 1.788 3.936 0.012 13 0 "[ . 1 . 2]" 2
340 1 26 LYS H 1 26 LYS QD 4.000 . 4.750 3.632 3.242 4.794 0.044 19 0 "[ . 1 . 2]" 2
341 1 26 LYS H 1 26 LYS QG 4.000 . 4.750 3.867 2.680 4.562 . 0 0 "[ . 1 . 2]" 2
342 1 26 LYS HA 1 27 ARG H 3.000 . 3.500 3.355 2.555 3.543 0.043 13 0 "[ . 1 . 2]" 2
343 1 26 LYS QB 1 27 ARG H 4.000 . 4.750 3.153 2.478 3.888 . 0 0 "[ . 1 . 2]" 2
344 1 21 PHE QD 1 27 ARG HA 4.000 . 4.750 4.594 4.275 4.774 0.024 8 0 "[ . 1 . 2]" 2
345 1 26 LYS H 1 27 ARG H 4.000 . 4.750 2.859 2.539 3.326 . 0 0 "[ . 1 . 2]" 2
346 1 27 ARG HA 1 27 ARG HB3 2.500 . 2.800 2.636 2.534 2.771 . 0 0 "[ . 1 . 2]" 2
347 1 27 ARG HA 1 27 ARG HE 4.000 . 4.750 4.372 3.464 4.774 0.024 7 0 "[ . 1 . 2]" 2
348 1 27 ARG H 1 27 ARG HB3 4.000 . 4.750 3.524 3.381 3.741 . 0 0 "[ . 1 . 2]" 2
349 1 27 ARG HA 1 27 ARG HB2 3.000 . 3.500 2.984 2.920 3.018 . 0 0 "[ . 1 . 2]" 2
350 1 27 ARG H 1 27 ARG HB2 3.000 . 3.500 2.277 2.095 2.615 . 0 0 "[ . 1 . 2]" 2
351 1 27 ARG HB3 1 27 ARG QD 3.000 . 3.500 2.925 2.621 3.323 . 0 0 "[ . 1 . 2]" 2
352 1 27 ARG HB2 1 27 ARG QD 2.500 . 2.800 2.358 2.124 2.625 . 0 0 "[ . 1 . 2]" 2
353 1 27 ARG H 1 27 ARG QD 5.000 . 6.000 3.761 2.784 4.605 . 0 0 "[ . 1 . 2]" 2
354 1 27 ARG HB3 1 27 ARG HE 4.000 . 4.750 3.314 2.150 4.266 . 0 0 "[ . 1 . 2]" 2
355 1 27 ARG HB2 1 27 ARG HE 2.500 . 2.800 2.588 2.164 2.816 0.016 15 0 "[ . 1 . 2]" 2
356 1 27 ARG H 1 27 ARG HE 5.000 . 6.000 3.690 2.342 5.393 . 0 0 "[ . 1 . 2]" 2
357 1 27 ARG HB2 1 27 ARG QG 2.500 . 2.800 2.482 2.419 2.522 . 0 0 "[ . 1 . 2]" 2
358 1 27 ARG H 1 27 ARG QG 4.000 . 4.750 2.987 2.390 3.521 . 0 0 "[ . 1 . 2]" 2
359 1 27 ARG HA 1 28 PHE H 4.000 . 4.750 3.482 3.295 3.560 . 0 0 "[ . 1 . 2]" 2
360 1 27 ARG HB3 1 28 PHE QD 5.000 . 6.000 3.782 3.410 4.229 . 0 0 "[ . 1 . 2]" 2
361 1 27 ARG HB3 1 28 PHE QE 5.000 . 6.000 3.663 3.331 4.226 . 0 0 "[ . 1 . 2]" 2
362 1 27 ARG HB3 1 28 PHE H 4.000 . 4.750 3.514 2.849 4.052 . 0 0 "[ . 1 . 2]" 2
363 1 27 ARG HB3 1 28 PHE HZ 5.000 . 6.000 4.226 3.921 4.743 . 0 0 "[ . 1 . 2]" 2
364 1 27 ARG HB2 1 28 PHE QD 4.000 . 4.750 3.472 2.718 4.179 . 0 0 "[ . 1 . 2]" 2
365 1 27 ARG HB2 1 28 PHE QE 5.000 . 6.000 3.628 3.124 4.351 . 0 0 "[ . 1 . 2]" 2
366 1 27 ARG HB2 1 28 PHE H 4.000 . 4.750 2.935 2.030 3.601 . 0 0 "[ . 1 . 2]" 2
367 1 27 ARG HB2 1 28 PHE HZ 5.000 . 6.000 4.790 4.291 5.270 . 0 0 "[ . 1 . 2]" 2
368 1 27 ARG QD 1 28 PHE QE 4.000 . 4.750 4.070 3.267 4.682 . 0 0 "[ . 1 . 2]" 2
369 1 27 ARG QD 1 28 PHE HZ 5.000 . 6.000 4.847 4.254 5.721 . 0 0 "[ . 1 . 2]" 2
370 1 27 ARG QG 1 28 PHE QE 5.000 . 6.000 4.821 4.410 5.359 . 0 0 "[ . 1 . 2]" 2
371 1 27 ARG QG 1 28 PHE H 4.000 . 4.750 4.399 3.909 4.602 . 0 0 "[ . 1 . 2]" 2
372 1 27 ARG QG 1 28 PHE HZ 5.000 . 6.000 5.414 4.802 5.989 . 0 0 "[ . 1 . 2]" 2
373 1 10 GLU H 1 28 PHE HA 4.000 . 4.750 3.371 2.571 3.615 . 0 0 "[ . 1 . 2]" 2
374 1 10 GLU H 1 28 PHE QE 5.000 . 6.000 3.699 3.377 4.156 . 0 0 "[ . 1 . 2]" 2
375 1 10 GLU QG 1 28 PHE HZ 5.000 . 6.000 4.305 3.676 5.419 . 0 0 "[ . 1 . 2]" 2
376 1 11 MET H 1 28 PHE HA 4.000 . 4.750 4.141 3.633 4.367 . 0 0 "[ . 1 . 2]" 2
377 1 11 MET H 1 28 PHE QD 4.000 . 4.750 2.646 2.161 3.421 . 0 0 "[ . 1 . 2]" 2
378 1 11 MET H 1 28 PHE QE 4.000 . 4.750 3.668 2.750 4.515 . 0 0 "[ . 1 . 2]" 2
379 1 12 CYS H 1 28 PHE QD 5.000 . 6.000 4.522 3.825 4.903 . 0 0 "[ . 1 . 2]" 2
380 1 21 PHE QD 1 28 PHE H 5.000 . 6.000 4.002 3.333 4.794 . 0 0 "[ . 1 . 2]" 2
381 1 22 PHE QD 1 28 PHE HB3 5.000 . 6.000 5.625 5.003 6.005 0.005 10 0 "[ . 1 . 2]" 2
382 1 22 PHE QD 1 28 PHE HB2 4.000 . 4.750 4.060 3.537 4.404 . 0 0 "[ . 1 . 2]" 2
383 1 27 ARG H 1 28 PHE H 3.000 . 3.500 2.472 2.044 2.751 . 0 0 "[ . 1 . 2]" 2
384 1 28 PHE HA 1 28 PHE HB2 3.000 . 3.500 3.020 3.006 3.028 . 0 0 "[ . 1 . 2]" 2
385 1 28 PHE HA 1 28 PHE HB3 3.000 . 3.500 2.393 2.340 2.459 . 0 0 "[ . 1 . 2]" 2
386 1 28 PHE HB3 1 28 PHE QD 3.000 . 3.500 2.500 2.374 2.699 . 0 0 "[ . 1 . 2]" 2
387 1 28 PHE H 1 28 PHE HB3 4.000 . 4.750 3.785 3.696 3.911 . 0 0 "[ . 1 . 2]" 2
388 1 28 PHE HB2 1 28 PHE QD 3.000 . 3.500 2.317 2.250 2.402 . 0 0 "[ . 1 . 2]" 2
389 1 28 PHE H 1 28 PHE HB2 3.000 . 3.500 2.740 2.593 2.877 . 0 0 "[ . 1 . 2]" 2
390 1 28 PHE HA 1 28 PHE QD 3.000 . 3.500 2.726 2.279 3.021 . 0 0 "[ . 1 . 2]" 2
391 1 28 PHE H 1 28 PHE QD 4.000 . 4.750 2.916 2.451 3.777 . 0 0 "[ . 1 . 2]" 2
392 1 28 PHE HA 1 30 SER H 5.000 . 6.000 3.959 3.772 4.582 . 0 0 "[ . 1 . 2]" 2
393 1 28 PHE HB3 1 30 SER H 3.000 . 3.500 2.911 2.765 3.660 0.160 16 0 "[ . 1 . 2]" 2
394 1 28 PHE HB2 1 30 SER H 5.000 . 6.000 3.036 2.603 4.572 . 0 0 "[ . 1 . 2]" 2
395 1 28 PHE HB3 1 33 CYS H 5.000 . 6.000 4.497 4.180 5.167 . 0 0 "[ . 1 . 2]" 2
396 1 28 PHE HB3 1 34 SER HA 4.000 . 4.750 4.324 3.362 4.757 0.007 6 0 "[ . 1 . 2]" 2
397 1 28 PHE HB3 1 34 SER H 4.000 . 4.750 4.113 3.111 4.660 . 0 0 "[ . 1 . 2]" 2
398 1 28 PHE HB2 1 34 SER H 5.000 . 6.000 3.878 3.118 4.259 . 0 0 "[ . 1 . 2]" 2
399 1 28 PHE QD 1 34 SER HA 4.000 . 4.750 3.194 2.454 3.879 . 0 0 "[ . 1 . 2]" 2
400 1 28 PHE QE 1 34 SER HA 4.000 . 4.750 3.371 2.551 3.962 . 0 0 "[ . 1 . 2]" 2
401 1 28 PHE QD 1 37 TYR H 5.000 . 6.000 5.444 5.217 5.721 . 0 0 "[ . 1 . 2]" 2
402 1 9 CYS HB3 1 29 CYS QB 4.000 . 4.750 4.077 3.612 4.429 . 0 0 "[ . 1 . 2]" 2
403 1 9 CYS HB2 1 29 CYS QB 3.000 . 3.500 2.775 2.488 3.142 . 0 0 "[ . 1 . 2]" 2
404 1 9 CYS HB3 1 29 CYS H 4.000 . 4.750 4.118 3.869 4.573 . 0 0 "[ . 1 . 2]" 2
405 1 14 ILE HA 1 29 CYS QB 5.000 . 6.000 5.936 5.392 6.109 0.109 20 0 "[ . 1 . 2]" 2
406 1 14 ILE QG 1 29 CYS QB 4.000 . 4.750 3.450 2.555 3.828 . 0 0 "[ . 1 . 2]" 2
407 1 21 PHE QD 1 29 CYS QB 5.000 . 6.000 3.768 3.397 4.657 . 0 0 "[ . 1 . 2]" 2
408 1 21 PHE QE 1 29 CYS QB 4.000 . 4.750 2.749 2.358 3.514 . 0 0 "[ . 1 . 2]" 2
409 1 21 PHE HZ 1 29 CYS QB 4.000 . 4.750 2.848 2.364 4.759 0.009 19 0 "[ . 1 . 2]" 2
410 1 28 PHE HA 1 29 CYS QB 5.000 . 6.000 4.373 4.177 4.706 . 0 0 "[ . 1 . 2]" 2
411 1 28 PHE QD 1 29 CYS QB 5.000 . 6.000 5.991 5.499 6.047 0.047 3 0 "[ . 1 . 2]" 2
412 1 28 PHE HA 1 29 CYS H 3.000 . 3.500 2.256 2.160 2.399 . 0 0 "[ . 1 . 2]" 2
413 1 28 PHE HB3 1 29 CYS H 4.000 . 4.750 2.921 2.461 3.234 . 0 0 "[ . 1 . 2]" 2
414 1 28 PHE QD 1 29 CYS H 5.000 . 6.000 4.170 3.771 4.321 . 0 0 "[ . 1 . 2]" 2
415 1 29 CYS HA 1 30 SER H 4.000 . 4.750 3.404 3.037 3.593 . 0 0 "[ . 1 . 2]" 2
416 1 29 CYS QB 1 30 SER QB 5.000 . 6.000 3.836 3.355 4.102 . 0 0 "[ . 1 . 2]" 2
417 1 29 CYS QB 1 30 SER H 4.000 . 4.750 3.721 2.888 4.078 . 0 0 "[ . 1 . 2]" 2
418 1 29 CYS H 1 30 SER H 4.000 . 4.750 2.778 2.674 3.136 . 0 0 "[ . 1 . 2]" 2
419 1 30 SER H 1 30 SER HG 4.000 . 4.750 4.130 3.601 4.773 0.023 20 0 "[ . 1 . 2]" 2
420 1 30 SER HA 1 31 VAL MG1 5.000 . 6.000 4.026 3.964 4.119 . 0 0 "[ . 1 . 2]" 2
421 1 30 SER HA 1 31 VAL MG2 5.000 . 6.000 5.528 5.508 5.581 . 0 0 "[ . 1 . 2]" 2
422 1 30 SER HA 1 31 VAL H 3.000 . 3.500 2.347 2.288 2.576 . 0 0 "[ . 1 . 2]" 2
423 1 30 SER QB 1 31 VAL H 4.000 . 4.750 2.664 2.458 2.781 . 0 0 "[ . 1 . 2]" 2
424 1 30 SER HA 1 32 SER H 4.000 . 4.750 4.193 4.039 4.802 0.052 20 0 "[ . 1 . 2]" 2
425 1 30 SER QB 1 32 SER H 4.000 . 4.750 3.086 2.848 3.916 . 0 0 "[ . 1 . 2]" 2
426 1 30 SER HA 1 33 CYS H 5.000 . 6.000 4.595 4.489 4.912 . 0 0 "[ . 1 . 2]" 2
427 1 30 SER QB 1 33 CYS H 5.000 . 6.000 3.517 3.135 3.608 . 0 0 "[ . 1 . 2]" 2
428 1 30 SER HG 1 33 CYS QB 4.000 . 4.750 3.455 2.119 3.885 . 0 0 "[ . 1 . 2]" 2
429 1 30 SER HG 1 33 CYS H 4.000 . 4.750 2.298 1.919 2.732 . 0 0 "[ . 1 . 2]" 2
430 1 22 PHE QD 1 31 VAL HA 4.000 . 4.750 3.233 2.426 3.563 . 0 0 "[ . 1 . 2]" 2
431 1 22 PHE QE 1 31 VAL HA 4.000 . 4.750 2.805 2.472 3.176 . 0 0 "[ . 1 . 2]" 2
432 1 22 PHE HZ 1 31 VAL HA 4.000 . 4.750 4.153 3.651 4.495 . 0 0 "[ . 1 . 2]" 2
433 1 22 PHE QD 1 31 VAL HB 4.000 . 4.750 3.906 3.379 4.351 . 0 0 "[ . 1 . 2]" 2
434 1 22 PHE QE 1 31 VAL HB 4.000 . 4.750 2.740 2.304 2.982 . 0 0 "[ . 1 . 2]" 2
435 1 22 PHE HZ 1 31 VAL HB 4.000 . 4.750 2.524 2.155 2.975 . 0 0 "[ . 1 . 2]" 2
436 1 22 PHE QD 1 31 VAL MG1 5.000 . 6.000 4.682 4.334 4.954 . 0 0 "[ . 1 . 2]" 2
437 1 22 PHE QE 1 31 VAL MG1 5.000 . 6.000 3.873 3.660 3.983 . 0 0 "[ . 1 . 2]" 2
438 1 22 PHE HZ 1 31 VAL MG1 5.000 . 6.000 3.813 3.318 4.124 . 0 0 "[ . 1 . 2]" 2
439 1 22 PHE QD 1 31 VAL MG2 5.000 . 6.000 4.245 3.560 4.699 . 0 0 "[ . 1 . 2]" 2
440 1 22 PHE QE 1 31 VAL MG2 4.000 . 4.750 2.671 1.964 3.005 . 0 0 "[ . 1 . 2]" 2
441 1 22 PHE HZ 1 31 VAL MG2 4.000 . 4.750 2.927 2.139 3.430 . 0 0 "[ . 1 . 2]" 2
442 1 22 PHE QD 1 31 VAL H 5.000 . 6.000 4.028 3.598 4.511 . 0 0 "[ . 1 . 2]" 2
443 1 22 PHE QE 1 31 VAL H 5.000 . 6.000 4.097 3.509 4.493 . 0 0 "[ . 1 . 2]" 2
444 1 30 SER H 1 31 VAL H 5.000 . 6.000 4.384 4.332 4.543 . 0 0 "[ . 1 . 2]" 2
445 1 31 VAL HA 1 31 VAL HB 3.000 . 3.500 2.460 2.437 2.486 . 0 0 "[ . 1 . 2]" 2
446 1 31 VAL H 1 31 VAL MG1 4.000 . 4.750 2.019 1.903 2.231 . 0 0 "[ . 1 . 2]" 2
447 1 31 VAL H 1 31 VAL MG2 4.000 . 4.750 3.773 3.757 3.850 . 0 0 "[ . 1 . 2]" 2
448 1 31 VAL HA 1 32 SER H 5.000 . 6.000 3.511 3.466 3.557 . 0 0 "[ . 1 . 2]" 2
449 1 31 VAL HB 1 32 SER H 4.000 . 4.750 3.935 3.741 4.063 . 0 0 "[ . 1 . 2]" 2
450 1 31 VAL MG1 1 32 SER HA 4.000 . 4.750 3.209 3.130 3.405 . 0 0 "[ . 1 . 2]" 2
451 1 31 VAL MG2 1 32 SER HA 5.000 . 6.000 3.727 3.530 3.838 . 0 0 "[ . 1 . 2]" 2
452 1 31 VAL MG2 1 32 SER H 4.000 . 4.750 3.659 3.285 3.818 . 0 0 "[ . 1 . 2]" 2
453 1 31 VAL HA 1 33 CYS H 5.000 . 6.000 4.271 4.055 4.721 . 0 0 "[ . 1 . 2]" 2
454 1 31 VAL MG1 1 33 CYS H 5.000 . 6.000 4.263 3.695 4.547 . 0 0 "[ . 1 . 2]" 2
455 1 31 VAL HA 1 34 SER H 4.000 . 4.750 3.332 3.228 3.551 . 0 0 "[ . 1 . 2]" 2
456 1 31 VAL MG1 1 34 SER QB 5.000 . 6.000 4.805 4.473 5.360 . 0 0 "[ . 1 . 2]" 2
457 1 31 VAL MG1 1 34 SER H 5.000 . 6.000 4.728 4.613 5.078 . 0 0 "[ . 1 . 2]" 2
458 1 31 VAL MG2 1 34 SER QB 5.000 . 6.000 3.275 2.793 4.043 . 0 0 "[ . 1 . 2]" 2
459 1 31 VAL MG2 1 34 SER H 5.000 . 6.000 4.202 4.013 4.702 . 0 0 "[ . 1 . 2]" 2
460 1 31 VAL HA 1 35 ARG H 4.000 . 4.750 4.384 4.073 4.506 . 0 0 "[ . 1 . 2]" 2
461 1 31 VAL MG1 1 35 ARG H 5.000 . 6.000 4.889 4.791 5.358 . 0 0 "[ . 1 . 2]" 2
462 1 31 VAL MG2 1 35 ARG HE 5.000 . 6.000 4.620 2.389 5.838 . 0 0 "[ . 1 . 2]" 2
463 1 31 VAL MG2 1 35 ARG H 5.000 . 6.000 3.751 3.638 4.176 . 0 0 "[ . 1 . 2]" 2
464 1 31 VAL MG1 1 32 SER QB 5.000 . 6.000 3.123 2.939 3.259 . 0 0 "[ . 1 . 2]" 2
465 1 31 VAL MG2 1 32 SER QB 4.000 . 4.750 4.610 4.157 4.740 . 0 0 "[ . 1 . 2]" 2
466 1 31 VAL MG1 1 32 SER H 4.000 . 4.750 2.082 1.785 2.233 0.015 20 0 "[ . 1 . 2]" 2
467 1 31 VAL H 1 32 SER H 4.000 . 4.750 2.579 2.346 2.761 . 0 0 "[ . 1 . 2]" 2
468 1 32 SER H 1 32 SER HA 3.000 . 3.500 2.806 2.793 2.838 . 0 0 "[ . 1 . 2]" 2
469 1 32 SER HA 1 34 SER H 4.000 . 4.750 3.890 3.709 4.447 . 0 0 "[ . 1 . 2]" 2
470 1 28 PHE HA 1 33 CYS QB 4.000 . 4.750 3.953 3.570 4.815 0.065 16 0 "[ . 1 . 2]" 2
471 1 28 PHE HB3 1 33 CYS QB 3.000 . 3.500 2.024 1.788 3.520 0.020 16 0 "[ . 1 . 2]" 2
472 1 28 PHE QD 1 33 CYS QB 4.000 . 4.750 3.112 2.434 4.380 . 0 0 "[ . 1 . 2]" 2
473 1 30 SER H 1 33 CYS QB 3.000 . 3.500 2.581 2.240 3.632 0.132 16 0 "[ . 1 . 2]" 2
474 1 30 SER H 1 33 CYS H 4.000 . 4.750 3.882 3.365 4.709 . 0 0 "[ . 1 . 2]" 2
475 1 31 VAL H 1 33 CYS H 5.000 . 6.000 4.134 3.112 4.480 . 0 0 "[ . 1 . 2]" 2
476 1 32 SER H 1 33 CYS HA 5.000 . 6.000 5.268 5.049 5.318 . 0 0 "[ . 1 . 2]" 2
477 1 32 SER HA 1 33 CYS H 4.000 . 4.750 3.528 3.445 3.571 . 0 0 "[ . 1 . 2]" 2
478 1 32 SER QB 1 33 CYS H 4.000 . 4.750 2.946 2.468 3.483 . 0 0 "[ . 1 . 2]" 2
479 1 32 SER H 1 33 CYS H 4.000 . 4.750 2.657 2.423 2.727 . 0 0 "[ . 1 . 2]" 2
480 1 33 CYS H 1 33 CYS HA 3.000 . 3.500 2.811 2.796 2.836 . 0 0 "[ . 1 . 2]" 2
481 1 33 CYS HA 1 34 SER H 4.000 . 4.750 3.459 3.411 3.549 . 0 0 "[ . 1 . 2]" 2
482 1 33 CYS QB 1 34 SER QB 5.000 . 6.000 4.074 3.860 4.857 . 0 0 "[ . 1 . 2]" 2
483 1 33 CYS QB 1 34 SER H 4.000 . 4.750 2.935 2.478 3.667 . 0 0 "[ . 1 . 2]" 2
484 1 33 CYS H 1 34 SER H 3.000 . 3.500 2.616 2.537 2.766 . 0 0 "[ . 1 . 2]" 2
485 1 22 PHE QD 1 34 SER QB 4.000 . 4.750 3.874 2.838 4.415 . 0 0 "[ . 1 . 2]" 2
486 1 22 PHE QE 1 34 SER QB 5.000 . 6.000 3.951 3.388 4.193 . 0 0 "[ . 1 . 2]" 2
487 1 22 PHE HZ 1 34 SER QB 5.000 . 6.000 5.863 5.240 6.041 0.041 20 0 "[ . 1 . 2]" 2
488 1 22 PHE QD 1 34 SER H 5.000 . 6.000 5.467 4.533 5.836 . 0 0 "[ . 1 . 2]" 2
489 1 28 PHE HB3 1 34 SER QB 4.000 . 4.750 4.299 3.153 4.751 0.001 17 0 "[ . 1 . 2]" 2
490 1 28 PHE HB2 1 34 SER QB 4.000 . 4.750 3.272 2.385 3.735 . 0 0 "[ . 1 . 2]" 2
491 1 28 PHE QD 1 34 SER QB 4.000 . 4.750 2.760 1.813 3.834 . 0 0 "[ . 1 . 2]" 2
492 1 30 SER H 1 34 SER H 5.000 . 6.000 4.702 3.693 4.992 . 0 0 "[ . 1 . 2]" 2
493 1 31 VAL HA 1 34 SER QB 3.000 . 3.500 2.746 2.483 3.506 0.006 17 0 "[ . 1 . 2]" 2
494 1 33 CYS H 1 34 SER QB 5.000 . 6.000 4.449 4.288 5.165 . 0 0 "[ . 1 . 2]" 2
495 1 34 SER HA 1 36 SER H 5.000 . 6.000 3.951 3.815 4.039 . 0 0 "[ . 1 . 2]" 2
496 1 34 SER H 1 37 TYR H 4.000 . 4.750 4.511 4.340 4.768 0.018 19 0 "[ . 1 . 2]" 2
497 1 31 VAL MG1 1 35 ARG QD 5.000 . 6.000 4.113 2.847 5.092 . 0 0 "[ . 1 . 2]" 2
498 1 31 VAL MG2 1 35 ARG QD 5.000 . 6.000 3.845 2.268 5.108 . 0 0 "[ . 1 . 2]" 2
499 1 33 CYS HA 1 35 ARG QG 4.000 . 4.750 4.662 4.416 4.780 0.030 14 0 "[ . 1 . 2]" 2
500 1 33 CYS H 1 35 ARG H 5.000 . 6.000 4.491 4.352 4.691 . 0 0 "[ . 1 . 2]" 2
501 1 34 SER HA 1 35 ARG H 4.000 . 4.750 3.575 3.552 3.665 . 0 0 "[ . 1 . 2]" 2
502 1 34 SER QB 1 35 ARG H 4.000 . 4.750 2.662 2.026 3.309 . 0 0 "[ . 1 . 2]" 2
503 1 34 SER H 1 35 ARG H 3.000 . 3.500 2.598 2.403 2.985 . 0 0 "[ . 1 . 2]" 2
504 1 35 ARG H 1 35 ARG QB 3.000 . 3.500 2.628 2.503 2.724 . 0 0 "[ . 1 . 2]" 2
505 1 35 ARG HA 1 35 ARG QD 4.000 . 4.750 4.203 3.798 4.522 . 0 0 "[ . 1 . 2]" 2
506 1 35 ARG H 1 35 ARG QD 4.000 . 4.750 3.713 2.614 4.197 . 0 0 "[ . 1 . 2]" 2
507 1 35 ARG H 1 35 ARG QG 4.000 . 4.750 2.020 1.874 2.321 . 0 0 "[ . 1 . 2]" 2
508 1 35 ARG HA 1 36 SER H 4.000 . 4.750 3.419 3.391 3.462 . 0 0 "[ . 1 . 2]" 2
509 1 35 ARG QB 1 36 SER H 4.000 . 4.750 3.649 3.570 3.695 . 0 0 "[ . 1 . 2]" 2
510 1 35 ARG H 1 37 TYR H 4.000 . 4.750 4.422 4.290 4.769 0.019 19 0 "[ . 1 . 2]" 2
511 1 35 ARG HA 1 38 SER H 4.000 . 4.750 3.506 3.370 3.807 . 0 0 "[ . 1 . 2]" 2
512 1 11 MET QG 1 36 SER QB 3.000 . 3.500 3.297 2.713 3.521 0.021 15 0 "[ . 1 . 2]" 2
513 1 34 SER H 1 36 SER H 4.000 . 4.750 3.507 3.358 3.773 . 0 0 "[ . 1 . 2]" 2
514 1 35 ARG H 1 36 SER H 3.000 . 3.500 2.503 2.365 2.782 . 0 0 "[ . 1 . 2]" 2
515 1 36 SER H 1 36 SER HA 3.000 . 3.500 2.880 2.845 2.894 . 0 0 "[ . 1 . 2]" 2
516 1 36 SER H 1 36 SER QB 3.000 . 3.500 2.228 2.121 2.312 . 0 0 "[ . 1 . 2]" 2
517 1 36 SER H 1 37 TYR H 3.000 . 3.500 2.518 2.406 2.764 . 0 0 "[ . 1 . 2]" 2
518 1 36 SER H 1 38 SER H 4.000 . 4.750 3.580 3.449 3.999 . 0 0 "[ . 1 . 2]" 2
519 1 36 SER HA 1 39 SER H 4.000 . 4.750 3.564 3.246 4.008 . 0 0 "[ . 1 . 2]" 2
520 1 11 MET ME 1 37 TYR HA 4.000 . 4.750 3.546 2.085 4.755 0.005 7 0 "[ . 1 . 2]" 2
521 1 11 MET ME 1 37 TYR HB2 4.000 . 4.750 4.163 3.026 4.760 0.010 6 0 "[ . 1 . 2]" 2
522 1 11 MET HA 1 37 TYR QD 4.000 . 4.750 3.020 2.310 3.645 . 0 0 "[ . 1 . 2]" 2
523 1 28 PHE QE 1 37 TYR HB3 4.000 . 4.750 3.573 3.051 4.068 . 0 0 "[ . 1 . 2]" 2
524 1 28 PHE HZ 1 37 TYR HB3 4.000 . 4.750 3.435 2.696 3.893 . 0 0 "[ . 1 . 2]" 2
525 1 28 PHE QE 1 37 TYR HB2 4.000 . 4.750 3.523 3.019 4.158 . 0 0 "[ . 1 . 2]" 2
526 1 28 PHE HZ 1 37 TYR HB2 4.000 . 4.750 4.289 3.381 4.807 0.057 20 0 "[ . 1 . 2]" 2
527 1 28 PHE QE 1 37 TYR QD 4.000 . 4.750 2.373 1.807 3.076 . 0 0 "[ . 1 . 2]" 2
528 1 28 PHE HZ 1 37 TYR QD 4.000 . 4.750 3.462 2.032 4.122 . 0 0 "[ . 1 . 2]" 2
529 1 28 PHE QD 1 37 TYR QE 4.000 . 4.750 4.787 4.673 4.844 0.094 20 0 "[ . 1 . 2]" 2
530 1 28 PHE HZ 1 37 TYR QE 4.000 . 4.750 4.368 3.472 4.767 0.017 14 0 "[ . 1 . 2]" 2
531 1 28 PHE QE 1 37 TYR H 5.000 . 6.000 5.223 4.818 5.543 . 0 0 "[ . 1 . 2]" 2
532 1 34 SER HA 1 37 TYR HB3 3.000 . 3.500 3.338 3.110 3.471 . 0 0 "[ . 1 . 2]" 2
533 1 34 SER HA 1 37 TYR HB2 4.000 . 4.750 3.626 3.247 4.019 . 0 0 "[ . 1 . 2]" 2
534 1 34 SER HA 1 37 TYR H 4.000 . 4.750 3.549 3.389 3.640 . 0 0 "[ . 1 . 2]" 2
535 1 37 TYR HA 1 37 TYR HB3 3.000 . 3.500 3.000 2.988 3.019 . 0 0 "[ . 1 . 2]" 2
536 1 37 TYR HA 1 37 TYR QE 4.000 . 4.750 4.502 4.303 4.608 . 0 0 "[ . 1 . 2]" 2
537 1 37 TYR H 1 37 TYR HA 3.000 . 3.500 2.798 2.702 2.833 . 0 0 "[ . 1 . 2]" 2
538 1 37 TYR H 1 37 TYR HB3 3.000 . 3.500 2.800 2.629 2.881 . 0 0 "[ . 1 . 2]" 2
539 1 37 TYR HA 1 37 TYR HB2 3.000 . 3.500 2.621 2.496 2.659 . 0 0 "[ . 1 . 2]" 2
540 1 37 TYR H 1 37 TYR HB2 3.000 . 3.500 2.215 2.147 2.345 . 0 0 "[ . 1 . 2]" 2
541 1 37 TYR HA 1 37 TYR QD 4.000 . 4.750 2.810 1.984 3.076 . 0 0 "[ . 1 . 2]" 2
542 1 37 TYR HB3 1 37 TYR QD 3.000 . 3.500 2.542 2.256 2.741 . 0 0 "[ . 1 . 2]" 2
543 1 37 TYR HB2 1 37 TYR QD 3.000 . 3.500 2.368 2.262 2.761 . 0 0 "[ . 1 . 2]" 2
544 1 37 TYR H 1 37 TYR QD 4.000 . 4.750 4.052 3.967 4.157 . 0 0 "[ . 1 . 2]" 2
545 1 37 TYR HA 1 38 SER H 3.000 . 3.500 3.470 3.429 3.579 0.079 20 0 "[ . 1 . 2]" 2
546 1 37 TYR HB3 1 38 SER H 3.000 . 3.500 2.971 2.511 3.091 . 0 0 "[ . 1 . 2]" 2
547 1 37 TYR HB2 1 38 SER H 4.000 . 4.750 3.818 3.644 3.998 . 0 0 "[ . 1 . 2]" 2
548 1 37 TYR H 1 38 SER H 3.000 . 3.500 2.630 2.518 2.974 . 0 0 "[ . 1 . 2]" 2
549 1 37 TYR HA 1 40 ASN QD 4.000 . 4.750 4.361 2.011 4.782 0.032 13 0 "[ . 1 . 2]" 2
550 1 34 SER HA 1 38 SER H 5.000 . 6.000 4.199 4.012 4.499 . 0 0 "[ . 1 . 2]" 2
551 1 37 TYR QD 1 38 SER HA 4.000 . 4.750 3.944 3.497 4.718 . 0 0 "[ . 1 . 2]" 2
552 1 37 TYR QE 1 38 SER HA 5.000 . 6.000 5.810 5.388 6.019 0.019 12 0 "[ . 1 . 2]" 2
553 1 37 TYR QD 1 38 SER QB 4.000 . 4.750 4.772 4.607 4.877 0.127 19 0 "[ . 1 . 2]" 2
554 1 37 TYR QD 1 38 SER H 4.000 . 4.750 4.309 3.961 4.559 . 0 0 "[ . 1 . 2]" 2
555 1 38 SER H 1 38 SER HA 3.000 . 3.500 2.898 2.833 2.914 . 0 0 "[ . 1 . 2]" 2
556 1 38 SER H 1 38 SER QB 3.000 . 3.500 2.335 2.173 2.560 . 0 0 "[ . 1 . 2]" 2
557 1 38 SER HA 1 39 SER H 3.000 . 3.500 3.535 3.497 3.571 0.071 20 0 "[ . 1 . 2]" 2
558 1 37 TYR H 1 39 SER QB 5.000 . 6.000 5.511 5.180 5.738 . 0 0 "[ . 1 . 2]" 2
559 1 38 SER H 1 39 SER H 4.000 . 4.750 2.443 2.256 2.735 . 0 0 "[ . 1 . 2]" 2
560 1 39 SER H 1 39 SER HA 3.000 . 3.500 2.873 2.778 2.937 . 0 0 "[ . 1 . 2]" 2
561 1 39 SER HA 1 40 ASN H 4.000 . 4.750 3.391 3.240 3.580 . 0 0 "[ . 1 . 2]" 2
562 1 39 SER QB 1 40 ASN QD 5.000 . 6.000 4.429 2.619 6.023 0.023 17 0 "[ . 1 . 2]" 2
563 1 36 SER H 1 40 ASN QB 5.000 . 6.000 5.644 5.036 6.015 0.015 2 0 "[ . 1 . 2]" 2
564 1 40 ASN QB 1 40 ASN QD 2.500 . 2.800 2.183 2.057 2.679 . 0 0 "[ . 1 . 2]" 2
565 1 40 ASN HA 1 41 SER H 4.000 . 4.750 3.293 2.865 3.567 . 0 0 "[ . 1 . 2]" 2
566 1 40 ASN QB 1 41 SER H 4.000 . 4.750 3.270 1.892 4.041 . 0 0 "[ . 1 . 2]" 2
567 1 40 ASN H 1 41 SER HA 4.000 . 4.750 4.693 4.543 5.004 0.254 14 0 "[ . 1 . 2]" 2
568 1 41 SER QB 1 42 LYS H 5.000 . 6.000 3.282 1.930 4.056 . 0 0 "[ . 1 . 2]" 2
569 1 37 TYR QE 1 42 LYS HA 5.000 . 6.000 4.626 2.824 6.038 0.038 2 0 "[ . 1 . 2]" 2
570 1 41 SER H 1 42 LYS H 4.000 . 4.750 3.717 1.944 4.642 . 0 0 "[ . 1 . 2]" 2
571 1 42 LYS H 1 42 LYS HA 3.000 . 3.500 2.764 2.269 2.947 . 0 0 "[ . 1 . 2]" 2
572 1 42 LYS H 1 42 LYS QG 4.000 . 4.750 3.635 1.855 4.492 . 0 0 "[ . 1 . 2]" 2
573 1 42 LYS HA 1 43 LYS H 3.000 . 3.500 2.872 2.158 3.551 0.051 4 0 "[ . 1 . 2]" 2
574 1 42 LYS QB 1 43 LYS HA 4.000 . 4.750 4.378 3.956 4.768 0.018 15 0 "[ . 1 . 2]" 2
575 1 42 LYS QB 1 43 LYS H 5.000 . 6.000 2.916 1.918 4.044 . 0 0 "[ . 1 . 2]" 2
576 1 42 LYS QG 1 43 LYS QB 4.000 . 4.750 3.960 2.378 4.750 . 0 0 "[ . 1 . 2]" 2
577 1 42 LYS H 1 43 LYS H 4.000 . 4.750 3.601 2.475 4.514 . 0 0 "[ . 1 . 2]" 2
578 1 43 LYS HA 1 43 LYS QG 2.500 . 2.800 2.303 2.020 2.699 . 0 0 "[ . 1 . 2]" 2
579 1 43 LYS H 1 43 LYS HA 3.000 . 3.500 2.738 2.272 2.947 . 0 0 "[ . 1 . 2]" 2
580 1 43 LYS H 1 43 LYS QG 4.000 . 4.750 3.825 2.443 4.457 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 143
_Distance_constraint_stats_list.Viol_total 94.007
_Distance_constraint_stats_list.Viol_max 0.243
_Distance_constraint_stats_list.Viol_rms 0.0282
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0131
_Distance_constraint_stats_list.Viol_average_violations_only 0.0329
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 7 ALA 0.400 0.041 6 0 "[ . 1 . 2]"
1 9 CYS 1.208 0.243 19 0 "[ . 1 . 2]"
1 13 GLY 1.159 0.243 19 0 "[ . 1 . 2]"
1 14 ILE 0.049 0.027 9 0 "[ . 1 . 2]"
1 16 GLY 0.400 0.041 6 0 "[ . 1 . 2]"
1 30 SER 0.755 0.067 15 0 "[ . 1 . 2]"
1 31 VAL 0.514 0.181 20 0 "[ . 1 . 2]"
1 32 SER 0.141 0.025 14 0 "[ . 1 . 2]"
1 33 CYS 0.825 0.067 15 0 "[ . 1 . 2]"
1 34 SER 1.463 0.141 20 0 "[ . 1 . 2]"
1 35 ARG 0.663 0.181 20 0 "[ . 1 . 2]"
1 36 SER 0.141 0.025 14 0 "[ . 1 . 2]"
1 37 TYR 0.070 0.028 12 0 "[ . 1 . 2]"
1 38 SER 1.463 0.141 20 0 "[ . 1 . 2]"
1 39 SER 0.149 0.054 14 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 35 ARG O 1 39 SER H 1.950 . 2.100 2.064 1.948 2.154 0.054 14 0 "[ . 1 . 2]" 3
2 1 35 ARG O 1 39 SER N 2.900 2.700 3.100 2.928 2.782 3.041 . 0 0 "[ . 1 . 2]" 3
3 1 34 SER O 1 38 SER H 1.950 . 2.100 2.171 2.115 2.241 0.141 20 0 "[ . 1 . 2]" 3
4 1 34 SER O 1 38 SER N 2.900 2.700 3.100 2.961 2.863 3.145 0.045 20 0 "[ . 1 . 2]" 3
5 1 33 CYS O 1 37 TYR H 1.950 . 2.100 2.017 1.799 2.128 0.028 12 0 "[ . 1 . 2]" 3
6 1 33 CYS O 1 37 TYR N 2.900 2.700 3.100 2.950 2.770 3.067 . 0 0 "[ . 1 . 2]" 3
7 1 32 SER O 1 36 SER H 1.950 . 2.100 1.986 1.926 2.119 0.019 19 0 "[ . 1 . 2]" 3
8 1 32 SER O 1 36 SER N 2.900 2.700 3.100 2.730 2.675 2.879 0.025 14 0 "[ . 1 . 2]" 3
9 1 31 VAL O 1 35 ARG H 1.950 . 2.100 2.108 1.929 2.281 0.181 20 0 "[ . 1 . 2]" 3
10 1 31 VAL O 1 35 ARG N 2.900 2.700 3.100 3.044 2.901 3.171 0.071 20 0 "[ . 1 . 2]" 3
11 1 9 CYS O 1 13 GLY H 1.950 . 2.100 2.075 1.897 2.343 0.243 19 0 "[ . 1 . 2]" 3
12 1 9 CYS O 1 13 GLY N 2.900 2.700 3.100 2.673 2.579 2.702 0.121 20 0 "[ . 1 . 2]" 3
13 1 9 CYS H 1 14 ILE O 1.950 . 2.100 1.959 1.828 2.127 0.027 9 0 "[ . 1 . 2]" 3
14 1 9 CYS N 1 14 ILE O 2.900 2.700 3.100 2.848 2.686 3.065 0.014 12 0 "[ . 1 . 2]" 3
15 1 7 ALA H 1 16 GLY O 1.950 . 2.100 1.837 1.759 2.114 0.041 6 0 "[ . 1 . 2]" 3
16 1 7 ALA N 1 16 GLY O 2.900 2.700 3.100 2.734 2.682 2.961 0.018 14 0 "[ . 1 . 2]" 3
17 1 30 SER OG 1 33 CYS H 1.950 . 2.100 2.119 1.780 2.167 0.067 15 0 "[ . 1 . 2]" 3
18 1 30 SER OG 1 33 CYS N 2.900 2.700 3.100 3.042 2.691 3.112 0.012 16 0 "[ . 1 . 2]" 3
stop_
save_
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