NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386308 |
1lkq   |
1344 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lkq
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 47
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 18.293
_Distance_constraint_stats_list.Viol_max 0.080
_Distance_constraint_stats_list.Viol_rms 0.0065
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0366
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.034 0.034 11 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLU 0.034 0.034 11 0 "[ . 1 . 2]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.114 0.058 5 0 "[ . 1 . 2]"
1 11 CYS 0.211 0.056 10 0 "[ . 1 . 2]"
1 12 SER 0.114 0.058 5 0 "[ . 1 . 2]"
1 13 LEU 0.211 0.056 10 0 "[ . 1 . 2]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 TYR 0.016 0.016 2 0 "[ . 1 . 2]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASN 0.016 0.016 2 0 "[ . 1 . 2]"
2 1 PHE 0.228 0.041 2 0 "[ . 1 . 2]"
2 2 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 ASN 0.298 0.045 11 0 "[ . 1 . 2]"
2 4 GLN 0.047 0.047 16 0 "[ . 1 . 2]"
2 5 HIS 0.070 0.045 11 0 "[ . 1 . 2]"
2 6 LEU 0.047 0.047 16 0 "[ . 1 . 2]"
2 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 10 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 12 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 16 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
2 17 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 18 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 22 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 23 GLY 0.042 0.042 6 0 "[ . 1 . 2]"
2 24 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 25 PHE 0.195 0.080 20 0 "[ . 1 . 2]"
2 26 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
2 27 THR 0.153 0.080 20 0 "[ . 1 . 2]"
2 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 29 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 30 THR 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY CA 1 3 GLY CA . 4.700 7.200 6.289 5.249 7.132 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLY CA 1 4 GLU CA . 4.700 7.200 6.397 5.438 7.234 0.034 11 0 "[ . 1 . 2]" 1
3 1 3 GLY CA 1 5 GLN CA . 4.700 7.200 6.456 5.707 7.193 . 0 0 "[ . 1 . 2]" 1
4 1 4 GLU CA 1 6 CYS CA . 4.700 7.200 5.972 5.369 6.838 . 0 0 "[ . 1 . 2]" 1
5 1 5 GLN CA 1 7 CYS CA . 4.700 7.200 5.807 5.125 6.204 . 0 0 "[ . 1 . 2]" 1
6 1 6 CYS CA 1 8 THR CA . 4.700 7.200 5.964 5.445 6.696 . 0 0 "[ . 1 . 2]" 1
7 1 7 CYS CA 1 9 SER CA . 4.700 7.200 5.648 5.035 6.090 . 0 0 "[ . 1 . 2]" 1
8 1 8 THR CA 1 10 ILE CA . 4.700 7.200 6.920 6.562 7.192 . 0 0 "[ . 1 . 2]" 1
9 1 9 SER CA 1 11 CYS CA . 4.700 7.200 6.475 5.734 7.165 . 0 0 "[ . 1 . 2]" 1
10 1 10 ILE CA 1 12 SER CA . 4.700 7.200 6.762 6.452 7.258 0.058 5 0 "[ . 1 . 2]" 1
11 1 11 CYS CA 1 13 LEU CA . 4.700 7.200 7.163 7.054 7.256 0.056 10 0 "[ . 1 . 2]" 1
12 1 12 SER CA 1 14 TYR CA . 4.700 7.200 5.094 4.953 5.247 . 0 0 "[ . 1 . 2]" 1
13 1 13 LEU CA 1 15 GLN CA . 4.700 7.200 5.720 5.573 5.817 . 0 0 "[ . 1 . 2]" 1
14 1 14 TYR CA 1 16 LEU CA . 4.700 7.200 5.192 5.041 5.435 . 0 0 "[ . 1 . 2]" 1
15 1 15 GLN CA 1 17 GLU CA . 4.700 7.200 5.335 5.131 5.484 . 0 0 "[ . 1 . 2]" 1
16 1 16 LEU CA 1 18 ASN CA . 4.700 7.200 5.263 5.066 5.338 . 0 0 "[ . 1 . 2]" 1
17 1 17 GLU CA 1 19 TYR CA . 4.700 7.200 5.267 5.042 5.397 . 0 0 "[ . 1 . 2]" 1
18 1 18 ASN CA 1 20 CYS CA . 4.700 7.200 5.654 5.417 5.811 . 0 0 "[ . 1 . 2]" 1
19 1 19 TYR CA 1 21 ASN CA . 4.700 7.200 6.824 6.535 7.216 0.016 2 0 "[ . 1 . 2]" 1
20 2 1 PHE CA 2 3 ASN CA . 4.700 7.200 7.032 6.751 7.241 0.041 2 0 "[ . 1 . 2]" 1
21 2 2 VAL CA 2 4 GLN CA . 4.700 7.200 6.290 5.598 7.157 . 0 0 "[ . 1 . 2]" 1
22 2 3 ASN CA 2 5 HIS CA . 4.700 7.200 6.812 5.758 7.245 0.045 11 0 "[ . 1 . 2]" 1
23 2 4 GLN CA 2 6 LEU CA . 4.700 7.200 6.689 6.283 7.247 0.047 16 0 "[ . 1 . 2]" 1
24 2 5 HIS CA 2 7 CYS CA . 4.700 7.200 6.978 6.692 7.160 . 0 0 "[ . 1 . 2]" 1
25 2 6 LEU CA 2 8 GLY CA . 4.700 7.200 6.553 5.945 7.135 . 0 0 "[ . 1 . 2]" 1
26 2 7 CYS CA 2 9 SER CA . 4.700 7.200 6.478 5.414 7.083 . 0 0 "[ . 1 . 2]" 1
27 2 8 GLY CA 2 10 ASP CA . 4.700 7.200 5.390 5.089 5.835 . 0 0 "[ . 1 . 2]" 1
28 2 9 SER CA 2 11 LEU CA . 4.700 7.200 5.334 5.067 5.593 . 0 0 "[ . 1 . 2]" 1
29 2 10 ASP CA 2 12 VAL CA . 4.700 7.200 5.509 5.227 5.714 . 0 0 "[ . 1 . 2]" 1
30 2 11 LEU CA 2 13 GLU CA . 4.700 7.200 5.346 5.125 5.549 . 0 0 "[ . 1 . 2]" 1
31 2 12 VAL CA 2 14 ALA CA . 4.700 7.200 5.110 4.962 5.201 . 0 0 "[ . 1 . 2]" 1
32 2 13 GLU CA 2 15 LEU CA . 4.700 7.200 5.443 5.329 5.546 . 0 0 "[ . 1 . 2]" 1
33 2 14 ALA CA 2 16 TYR CA . 4.700 7.200 5.552 5.408 5.696 . 0 0 "[ . 1 . 2]" 1
34 2 15 LEU CA 2 17 LEU CA . 4.700 7.200 5.349 5.211 5.530 . 0 0 "[ . 1 . 2]" 1
35 2 16 TYR CA 2 18 VAL CA . 4.700 7.200 5.669 5.510 5.870 . 0 0 "[ . 1 . 2]" 1
36 2 17 LEU CA 2 19 CYS CA . 4.700 7.200 5.755 5.527 5.955 . 0 0 "[ . 1 . 2]" 1
37 2 18 VAL CA 2 20 GLY CA . 4.700 7.200 5.853 5.178 6.215 . 0 0 "[ . 1 . 2]" 1
38 2 19 CYS CA 2 21 GLU CA . 4.700 7.200 5.534 5.118 6.061 . 0 0 "[ . 1 . 2]" 1
39 2 20 GLY CA 2 22 ARG CA . 4.700 7.200 6.468 5.948 6.831 . 0 0 "[ . 1 . 2]" 1
40 2 21 GLU CA 2 23 GLY CA . 4.700 7.200 5.778 5.008 6.200 . 0 0 "[ . 1 . 2]" 1
41 2 22 ARG CA 2 24 PHE CA . 4.700 7.200 6.638 5.666 7.189 . 0 0 "[ . 1 . 2]" 1
42 2 23 GLY CA 2 25 PHE CA . 4.700 7.200 6.704 5.891 7.242 0.042 6 0 "[ . 1 . 2]" 1
43 2 24 PHE CA 2 26 TYR CA . 4.700 7.200 6.730 6.065 7.157 . 0 0 "[ . 1 . 2]" 1
44 2 25 PHE CA 2 27 THR CA . 4.700 7.200 6.875 5.988 7.280 0.080 20 0 "[ . 1 . 2]" 1
45 2 26 TYR CA 2 28 LYS CA . 4.700 7.200 6.615 5.924 7.118 . 0 0 "[ . 1 . 2]" 1
46 2 27 THR CA 2 29 PRO CA . 4.700 7.200 6.428 5.653 7.164 . 0 0 "[ . 1 . 2]" 1
47 2 28 LYS CA 2 30 THR CA . 4.700 7.200 6.165 5.331 6.805 . 0 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 327
_Distance_constraint_stats_list.Viol_count 633
_Distance_constraint_stats_list.Viol_total 1267.336
_Distance_constraint_stats_list.Viol_max 1.601
_Distance_constraint_stats_list.Viol_rms 0.0554
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0097
_Distance_constraint_stats_list.Viol_average_violations_only 0.1001
_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 1 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLN 1.230 0.151 6 0 "[ . 1 . 2]"
1 6 CYS 1.247 0.151 6 0 "[ . 1 . 2]"
1 7 CYS 0.456 0.115 4 0 "[ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.018 0.018 16 0 "[ . 1 . 2]"
1 10 ILE 9.847 1.601 13 7 "[* - * * 1 +*. *]"
1 11 CYS 0.903 0.195 17 0 "[ . 1 . 2]"
1 12 SER 9.078 0.510 6 1 "[ .+ 1 . 2]"
1 13 LEU 9.215 0.510 6 1 "[ .+ 1 . 2]"
1 14 TYR 7.871 0.260 11 0 "[ . 1 . 2]"
1 15 GLN 6.954 0.187 7 0 "[ . 1 . 2]"
1 16 LEU 3.577 0.232 6 0 "[ . 1 . 2]"
1 17 GLU 5.202 0.260 11 0 "[ . 1 . 2]"
1 18 ASN 1.957 0.136 15 0 "[ . 1 . 2]"
1 19 TYR 1.397 0.125 7 0 "[ . 1 . 2]"
1 20 CYS 2.248 0.125 7 0 "[ . 1 . 2]"
1 21 ASN 2.277 0.134 14 0 "[ . 1 . 2]"
2 1 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 2 VAL 4.635 0.300 16 0 "[ . 1 . 2]"
2 3 ASN 4.757 0.300 16 0 "[ . 1 . 2]"
2 4 GLN 0.234 0.122 16 0 "[ . 1 . 2]"
2 5 HIS 9.978 1.601 13 7 "[* - * * 1 +*. *]"
2 6 LEU 1.409 0.321 14 0 "[ . 1 . 2]"
2 7 CYS 0.475 0.111 17 0 "[ . 1 . 2]"
2 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 10 ASP 2.400 0.321 14 0 "[ . 1 . 2]"
2 11 LEU 4.853 0.155 13 0 "[ . 1 . 2]"
2 12 VAL 6.160 0.155 13 0 "[ . 1 . 2]"
2 13 GLU 1.973 0.137 14 0 "[ . 1 . 2]"
2 14 ALA 2.111 0.089 8 0 "[ . 1 . 2]"
2 15 LEU 5.694 0.660 14 2 "[ . - 1 +. 2]"
2 16 TYR 1.379 0.107 9 0 "[ . 1 . 2]"
2 17 LEU 1.547 0.124 8 0 "[ . 1 . 2]"
2 18 VAL 5.479 0.660 14 2 "[ . - 1 +. 2]"
2 19 CYS 4.204 0.256 8 0 "[ . 1 . 2]"
2 20 GLY 0.815 0.181 8 0 "[ . 1 . 2]"
2 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 22 ARG 0.307 0.101 8 0 "[ . 1 . 2]"
2 23 GLY 0.547 0.101 8 0 "[ . 1 . 2]"
2 24 PHE 1.825 0.134 14 0 "[ . 1 . 2]"
2 25 PHE 0.221 0.142 6 0 "[ . 1 . 2]"
2 26 TYR 0.221 0.142 6 0 "[ . 1 . 2]"
2 27 THR 0.435 0.144 9 0 "[ . 1 . 2]"
2 28 LYS 0.435 0.144 9 0 "[ . 1 . 2]"
2 29 PRO 0.583 0.111 10 0 "[ . 1 . 2]"
2 30 THR 0.583 0.111 10 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY QA 1 2 GLY H 3.400 . 4.400 2.477 2.128 2.857 . 0 0 "[ . 1 . 2]" 2
2 1 2 GLY QA 1 3 GLY QA 3.400 . 5.400 3.702 3.604 3.874 . 0 0 "[ . 1 . 2]" 2
3 1 3 GLY QA 1 4 GLU H 2.700 . 3.700 2.353 2.157 2.917 . 0 0 "[ . 1 . 2]" 2
4 1 4 GLU H 1 5 GLN QB 5.000 . 6.000 4.426 3.269 5.468 . 0 0 "[ . 1 . 2]" 2
5 1 4 GLU H 1 7 CYS QB 5.000 . 6.000 4.840 2.875 5.368 . 0 0 "[ . 1 . 2]" 2
6 1 5 GLN HA 1 6 CYS HA 5.000 . 5.000 4.535 4.380 4.625 . 0 0 "[ . 1 . 2]" 2
7 1 5 GLN QG 1 6 CYS HA 5.000 . 6.000 4.238 3.468 4.796 . 0 0 "[ . 1 . 2]" 2
8 1 6 CYS HA 2 11 LEU MD1 5.000 . 6.000 4.670 4.256 4.902 . 0 0 "[ . 1 . 2]" 2
9 1 6 CYS HA 2 11 LEU MD2 5.000 . 6.000 4.534 4.112 4.845 . 0 0 "[ . 1 . 2]" 2
10 1 6 CYS QB 2 6 LEU QB 5.000 . 7.000 3.376 2.449 5.006 . 0 0 "[ . 1 . 2]" 2
11 1 6 CYS QB 2 6 LEU MD1 5.000 . 7.000 3.620 2.067 5.091 . 0 0 "[ . 1 . 2]" 2
12 1 6 CYS QB 2 6 LEU MD2 5.000 . 7.000 3.833 1.681 5.265 . 0 0 "[ . 1 . 2]" 2
13 1 6 CYS QB 2 11 LEU MD1 3.400 . 5.400 2.514 1.873 3.147 . 0 0 "[ . 1 . 2]" 2
14 1 6 CYS QB 2 11 LEU MD2 3.400 . 5.400 1.987 1.696 2.341 . 0 0 "[ . 1 . 2]" 2
15 1 5 GLN HA 1 6 CYS H 3.400 . 3.400 3.243 2.189 3.551 0.151 6 0 "[ . 1 . 2]" 2
16 1 5 GLN QB 1 6 CYS H 5.000 . 6.000 2.937 1.833 3.981 . 0 0 "[ . 1 . 2]" 2
17 1 5 GLN QG 1 6 CYS H 5.000 . 6.000 3.224 1.843 4.511 . 0 0 "[ . 1 . 2]" 2
18 1 6 CYS H 1 7 CYS H 5.000 . 5.000 2.370 1.809 2.876 . 0 0 "[ . 1 . 2]" 2
19 1 6 CYS H 2 11 LEU MD1 5.000 . 6.000 3.282 2.279 4.546 . 0 0 "[ . 1 . 2]" 2
20 1 6 CYS H 2 11 LEU MD2 5.000 . 6.000 3.848 2.534 4.868 . 0 0 "[ . 1 . 2]" 2
21 1 7 CYS HA 2 5 HIS QB 5.000 . 6.000 4.055 2.708 5.126 . 0 0 "[ . 1 . 2]" 2
22 1 7 CYS HA 2 7 CYS QB 5.000 . 6.000 4.039 3.515 4.446 . 0 0 "[ . 1 . 2]" 2
23 1 7 CYS QB 1 8 THR MG 5.000 . 7.000 3.363 2.308 4.304 . 0 0 "[ . 1 . 2]" 2
24 1 4 GLU QB 1 7 CYS H 5.000 . 6.000 3.623 2.297 5.342 . 0 0 "[ . 1 . 2]" 2
25 1 4 GLU QG 1 7 CYS H 5.000 . 6.000 4.297 2.513 5.330 . 0 0 "[ . 1 . 2]" 2
26 1 5 GLN HA 1 7 CYS H 5.000 . 5.000 4.202 3.200 4.969 . 0 0 "[ . 1 . 2]" 2
27 1 6 CYS HA 1 7 CYS H 5.000 . 5.000 3.064 2.770 3.464 . 0 0 "[ . 1 . 2]" 2
28 1 6 CYS QB 1 7 CYS H 5.000 . 6.000 3.646 2.980 3.886 . 0 0 "[ . 1 . 2]" 2
29 1 7 CYS H 1 8 THR MG 5.000 . 6.000 3.968 3.176 4.940 . 0 0 "[ . 1 . 2]" 2
30 1 7 CYS H 1 9 SER QB 5.000 . 6.000 4.577 3.920 5.340 . 0 0 "[ . 1 . 2]" 2
31 1 7 CYS H 2 7 CYS HA 5.000 . 5.000 4.610 3.962 5.111 0.111 17 0 "[ . 1 . 2]" 2
32 1 8 THR HA 1 9 SER HA 5.000 . 5.000 4.590 4.434 4.741 . 0 0 "[ . 1 . 2]" 2
33 1 7 CYS QB 1 8 THR H 5.000 . 6.000 2.598 1.862 3.902 . 0 0 "[ . 1 . 2]" 2
34 1 8 THR MG 1 9 SER QB 5.000 . 7.000 3.732 2.446 5.157 . 0 0 "[ . 1 . 2]" 2
35 1 6 CYS HA 1 9 SER H 5.000 . 5.000 3.741 2.780 5.018 0.018 16 0 "[ . 1 . 2]" 2
36 1 8 THR HA 1 9 SER H 5.000 . 5.000 3.434 3.027 3.589 . 0 0 "[ . 1 . 2]" 2
37 1 8 THR HB 1 9 SER H 5.000 . 5.000 3.897 1.916 4.534 . 0 0 "[ . 1 . 2]" 2
38 1 8 THR MG 1 9 SER H 5.000 . 6.000 2.965 1.805 4.197 . 0 0 "[ . 1 . 2]" 2
39 1 9 SER H 1 10 ILE H 5.000 . 5.000 4.298 3.838 4.594 . 0 0 "[ . 1 . 2]" 2
40 1 10 ILE MG 1 11 CYS HA 5.000 . 6.000 4.573 3.896 5.222 . 0 0 "[ . 1 . 2]" 2
41 1 9 SER HA 1 10 ILE H 3.400 . 3.400 2.872 2.484 3.251 . 0 0 "[ . 1 . 2]" 2
42 1 9 SER QB 1 10 ILE H 2.700 . 3.700 2.489 2.010 3.193 . 0 0 "[ . 1 . 2]" 2
43 1 11 CYS HA 1 15 GLN QB 5.000 . 6.000 3.769 3.200 4.653 . 0 0 "[ . 1 . 2]" 2
44 1 11 CYS HA 1 15 GLN QG 5.000 . 6.000 3.868 1.996 5.304 . 0 0 "[ . 1 . 2]" 2
45 1 5 GLN QG 1 11 CYS QB 5.000 . 7.000 4.698 3.892 5.357 . 0 0 "[ . 1 . 2]" 2
46 1 11 CYS QB 1 16 LEU MD1 5.000 . 7.000 4.278 3.383 5.186 . 0 0 "[ . 1 . 2]" 2
47 1 11 CYS QB 1 16 LEU MD2 5.000 . 7.000 3.815 2.942 4.730 . 0 0 "[ . 1 . 2]" 2
48 1 11 CYS QB 1 16 LEU HG 5.000 . 6.000 3.869 3.112 5.155 . 0 0 "[ . 1 . 2]" 2
49 1 10 ILE HA 1 11 CYS H 5.000 . 5.000 2.840 2.179 3.593 . 0 0 "[ . 1 . 2]" 2
50 1 10 ILE MG 1 11 CYS H 5.000 . 6.000 3.215 1.854 3.904 . 0 0 "[ . 1 . 2]" 2
51 1 12 SER HA 1 13 LEU HA 5.000 . 5.000 4.332 4.284 4.366 . 0 0 "[ . 1 . 2]" 2
52 1 11 CYS HA 1 12 SER H 2.700 . 2.700 2.729 2.615 2.895 0.195 17 0 "[ . 1 . 2]" 2
53 1 11 CYS QB 1 12 SER H 3.400 . 4.400 2.055 1.832 2.315 . 0 0 "[ . 1 . 2]" 2
54 1 12 SER H 1 13 LEU HA 5.000 . 5.000 5.022 4.783 5.144 0.144 1 0 "[ . 1 . 2]" 2
55 1 12 SER H 1 15 GLN QB 3.400 . 4.400 2.439 1.817 3.722 . 0 0 "[ . 1 . 2]" 2
56 1 12 SER H 1 15 GLN QG 5.000 . 6.000 3.145 1.774 4.540 . 0 0 "[ . 1 . 2]" 2
57 1 12 SER H 1 15 GLN H 5.000 . 5.000 3.051 2.684 3.424 . 0 0 "[ . 1 . 2]" 2
58 1 12 SER H 1 16 LEU HG 5.000 . 5.000 4.086 3.445 5.181 0.181 6 0 "[ . 1 . 2]" 2
59 1 13 LEU HA 1 16 LEU MD1 5.000 . 6.000 2.078 1.627 3.365 . 0 0 "[ . 1 . 2]" 2
60 1 13 LEU HA 1 16 LEU MD2 5.000 . 6.000 4.027 1.816 4.540 . 0 0 "[ . 1 . 2]" 2
61 1 13 LEU HA 1 16 LEU HG 3.400 . 3.400 3.144 1.841 3.427 0.027 7 0 "[ . 1 . 2]" 2
62 1 12 SER HA 1 13 LEU H 3.400 . 3.400 2.537 2.348 2.724 . 0 0 "[ . 1 . 2]" 2
63 1 12 SER QB 1 13 LEU H 2.700 . 2.700 2.987 2.290 3.210 0.510 6 1 "[ .+ 1 . 2]" 2
64 1 13 LEU H 1 14 TYR H 5.000 . 5.000 2.656 2.502 2.837 . 0 0 "[ . 1 . 2]" 2
65 1 13 LEU QB 1 14 TYR HA 5.000 . 6.000 4.236 3.832 4.720 . 0 0 "[ . 1 . 2]" 2
66 1 14 TYR HA 1 17 GLU QB 3.400 . 4.400 2.479 1.893 3.727 . 0 0 "[ . 1 . 2]" 2
67 1 14 TYR HA 1 17 GLU QG 5.000 . 6.000 3.260 1.772 4.162 . 0 0 "[ . 1 . 2]" 2
68 1 13 LEU HA 1 14 TYR QD 4.300 . 6.300 5.214 4.640 5.947 . 0 0 "[ . 1 . 2]" 2
69 1 14 TYR QD 1 17 GLU QG 3.400 . 6.400 4.517 2.792 5.301 . 0 0 "[ . 1 . 2]" 2
70 1 14 TYR QD 1 15 GLN QG 5.000 . 8.000 5.507 4.780 6.787 . 0 0 "[ . 1 . 2]" 2
71 1 14 TYR QD 1 17 GLU QB 5.000 . 8.000 4.225 3.166 5.443 . 0 0 "[ . 1 . 2]" 2
72 1 12 SER HA 1 14 TYR H 5.000 . 5.000 4.003 3.753 4.243 . 0 0 "[ . 1 . 2]" 2
73 1 12 SER QB 1 14 TYR H 3.400 . 3.400 2.603 1.857 2.994 . 0 0 "[ . 1 . 2]" 2
74 1 13 LEU HA 1 14 TYR H 3.400 . 3.400 3.376 3.188 3.460 0.060 14 0 "[ . 1 . 2]" 2
75 1 13 LEU HG 1 14 TYR H 5.000 . 5.000 3.923 2.181 5.067 0.067 4 0 "[ . 1 . 2]" 2
76 1 14 TYR H 1 15 GLN QB 5.000 . 6.000 4.416 3.914 5.038 . 0 0 "[ . 1 . 2]" 2
77 1 14 TYR H 1 15 GLN QG 5.000 . 6.000 4.725 3.592 5.469 . 0 0 "[ . 1 . 2]" 2
78 1 14 TYR H 1 15 GLN H 3.400 . 3.400 2.582 2.139 3.024 . 0 0 "[ . 1 . 2]" 2
79 1 14 TYR H 1 16 LEU H 5.000 . 5.000 3.585 3.192 3.973 . 0 0 "[ . 1 . 2]" 2
80 1 11 CYS QB 1 15 GLN H 5.000 . 6.000 4.160 3.549 4.907 . 0 0 "[ . 1 . 2]" 2
81 1 14 TYR HA 1 15 GLN H 3.400 . 3.400 3.535 3.499 3.557 0.157 9 0 "[ . 1 . 2]" 2
82 1 14 TYR HB3 1 15 GLN H 2.700 . 2.700 2.795 2.746 2.857 0.157 17 0 "[ . 1 . 2]" 2
83 1 14 TYR HB2 1 15 GLN H 3.400 . 3.400 2.495 2.225 2.946 . 0 0 "[ . 1 . 2]" 2
84 1 15 GLN HA 1 18 ASN QB 5.000 . 6.000 2.535 2.192 3.232 . 0 0 "[ . 1 . 2]" 2
85 1 16 LEU QB 2 11 LEU MD2 5.000 . 7.000 4.801 2.915 6.369 . 0 0 "[ . 1 . 2]" 2
86 1 11 CYS QB 1 16 LEU H 4.300 . 5.300 4.115 3.439 4.604 . 0 0 "[ . 1 . 2]" 2
87 1 13 LEU HA 1 16 LEU H 3.400 . 3.400 3.431 3.212 3.632 0.232 6 0 "[ . 1 . 2]" 2
88 1 13 LEU QB 1 16 LEU H 5.000 . 6.000 4.915 4.692 5.188 . 0 0 "[ . 1 . 2]" 2
89 1 15 GLN HA 1 16 LEU H 3.400 . 3.400 3.493 3.446 3.587 0.187 7 0 "[ . 1 . 2]" 2
90 1 15 GLN QB 1 16 LEU H 2.700 . 3.700 2.883 2.540 3.473 . 0 0 "[ . 1 . 2]" 2
91 1 15 GLN QG 1 16 LEU H 5.000 . 6.000 3.719 1.840 4.625 . 0 0 "[ . 1 . 2]" 2
92 1 16 LEU H 1 17 GLU H 2.700 . 2.700 2.401 2.228 2.577 . 0 0 "[ . 1 . 2]" 2
93 1 17 GLU HA 2 18 VAL MG1 3.400 . 4.400 2.393 1.781 3.564 . 0 0 "[ . 1 . 2]" 2
94 1 17 GLU QB 2 18 VAL MG1 5.000 . 7.000 2.836 1.702 3.564 . 0 0 "[ . 1 . 2]" 2
95 1 17 GLU QB 2 18 VAL MG2 5.000 . 7.000 4.301 3.293 5.038 . 0 0 "[ . 1 . 2]" 2
96 1 17 GLU QG 2 18 VAL MG1 5.000 . 7.000 2.650 1.759 4.228 . 0 0 "[ . 1 . 2]" 2
97 1 17 GLU QG 2 18 VAL MG2 5.000 . 7.000 4.216 3.343 5.166 . 0 0 "[ . 1 . 2]" 2
98 1 13 LEU QB 1 17 GLU H 5.000 . 6.000 4.683 4.361 5.250 . 0 0 "[ . 1 . 2]" 2
99 1 14 TYR HA 1 17 GLU H 3.400 . 3.400 3.198 2.942 3.425 0.025 6 0 "[ . 1 . 2]" 2
100 1 14 TYR HB3 1 17 GLU H 5.000 . 5.000 4.895 4.716 5.120 0.120 6 0 "[ . 1 . 2]" 2
101 1 14 TYR HB2 1 17 GLU H 5.000 . 5.000 5.139 5.053 5.260 0.260 11 0 "[ . 1 . 2]" 2
102 1 15 GLN HA 1 17 GLU H 5.000 . 5.000 4.094 3.741 4.285 . 0 0 "[ . 1 . 2]" 2
103 1 16 LEU QB 1 17 GLU H 2.700 . 3.700 2.923 2.658 3.527 . 0 0 "[ . 1 . 2]" 2
104 1 16 LEU HG 1 17 GLU H 4.300 . 4.300 3.988 2.448 4.358 0.058 6 0 "[ . 1 . 2]" 2
105 1 17 GLU H 1 18 ASN HA 5.000 . 5.000 5.047 4.976 5.123 0.123 15 0 "[ . 1 . 2]" 2
106 1 17 GLU H 1 18 ASN QB 5.000 . 6.000 4.164 4.054 4.309 . 0 0 "[ . 1 . 2]" 2
107 1 17 GLU H 1 18 ASN H 2.700 . 2.700 2.434 2.348 2.524 . 0 0 "[ . 1 . 2]" 2
108 1 17 GLU H 2 18 VAL MG1 3.400 . 4.400 3.096 2.665 3.612 . 0 0 "[ . 1 . 2]" 2
109 1 17 GLU H 2 18 VAL MG2 4.300 . 5.300 4.182 3.648 4.342 . 0 0 "[ . 1 . 2]" 2
110 1 18 ASN HA 1 19 TYR HA 5.000 . 5.000 4.660 4.595 4.788 . 0 0 "[ . 1 . 2]" 2
111 1 15 GLN HA 1 18 ASN H 3.400 . 3.400 3.340 3.031 3.536 0.136 15 0 "[ . 1 . 2]" 2
112 1 15 GLN QB 1 18 ASN H 5.000 . 6.000 4.671 4.377 4.944 . 0 0 "[ . 1 . 2]" 2
113 1 15 GLN QG 1 18 ASN H 5.000 . 6.000 5.092 4.420 5.440 . 0 0 "[ . 1 . 2]" 2
114 1 17 GLU HA 1 18 ASN H 3.400 . 3.400 3.406 3.333 3.458 0.058 15 0 "[ . 1 . 2]" 2
115 1 18 ASN H 1 19 TYR H 2.700 . 2.700 2.538 2.443 2.736 0.036 17 0 "[ . 1 . 2]" 2
116 1 19 TYR HA 2 15 LEU MD2 5.000 . 6.000 4.265 3.931 4.839 . 0 0 "[ . 1 . 2]" 2
117 1 19 TYR QB 2 15 LEU MD1 3.400 . 5.400 3.046 1.872 3.691 . 0 0 "[ . 1 . 2]" 2
118 1 19 TYR QB 2 15 LEU MD2 3.400 . 5.400 1.832 1.633 2.357 . 0 0 "[ . 1 . 2]" 2
119 1 19 TYR QB 2 24 PHE QB 5.000 . 7.000 5.163 4.158 5.636 . 0 0 "[ . 1 . 2]" 2
120 1 16 LEU HA 1 19 TYR QD 2.700 . 4.700 2.697 1.928 4.127 . 0 0 "[ . 1 . 2]" 2
121 1 16 LEU MD2 1 19 TYR QD 4.300 . 7.300 3.748 2.510 5.541 . 0 0 "[ . 1 . 2]" 2
122 1 19 TYR QD 2 15 LEU MD1 2.700 . 5.700 3.043 2.000 3.876 . 0 0 "[ . 1 . 2]" 2
123 1 19 TYR QD 2 15 LEU MD2 2.700 . 5.700 2.334 1.801 3.238 . 0 0 "[ . 1 . 2]" 2
124 1 19 TYR QD 2 24 PHE HA 5.000 . 7.000 6.415 6.074 6.540 . 0 0 "[ . 1 . 2]" 2
125 1 16 LEU HA 1 19 TYR QE 3.400 . 5.400 3.669 2.449 5.146 . 0 0 "[ . 1 . 2]" 2
126 1 17 GLU HA 1 19 TYR H 3.400 . 3.400 3.383 3.160 3.441 0.041 9 0 "[ . 1 . 2]" 2
127 1 18 ASN HA 1 19 TYR H 3.400 . 3.400 3.343 3.287 3.438 0.038 15 0 "[ . 1 . 2]" 2
128 1 18 ASN QB 1 19 TYR H 2.700 . 3.700 3.294 3.025 3.414 . 0 0 "[ . 1 . 2]" 2
129 1 19 TYR H 1 20 CYS H 2.700 . 2.700 2.249 2.107 2.510 . 0 0 "[ . 1 . 2]" 2
130 1 19 TYR H 2 15 LEU MD2 5.000 . 6.000 3.488 2.905 3.993 . 0 0 "[ . 1 . 2]" 2
131 1 17 GLU HA 1 20 CYS H 3.400 . 3.400 3.390 3.175 3.511 0.111 7 0 "[ . 1 . 2]" 2
132 1 18 ASN QB 1 20 CYS H 5.000 . 6.000 4.876 4.676 5.048 . 0 0 "[ . 1 . 2]" 2
133 1 19 TYR HA 1 20 CYS H 3.400 . 3.400 3.439 3.242 3.525 0.125 7 0 "[ . 1 . 2]" 2
134 1 19 TYR QB 1 20 CYS H 3.400 . 4.400 3.010 2.605 3.496 . 0 0 "[ . 1 . 2]" 2
135 1 20 CYS H 1 21 ASN H 5.000 . 5.000 4.491 4.385 4.589 . 0 0 "[ . 1 . 2]" 2
136 1 20 CYS H 2 15 LEU MD2 5.000 . 6.000 3.955 2.993 4.477 . 0 0 "[ . 1 . 2]" 2
137 1 20 CYS HA 1 21 ASN H 3.400 . 3.400 2.677 2.553 2.772 . 0 0 "[ . 1 . 2]" 2
138 1 20 CYS HB3 1 21 ASN H 2.700 . 2.700 2.226 1.930 2.520 . 0 0 "[ . 1 . 2]" 2
139 1 20 CYS HB2 1 21 ASN H 2.700 . 2.700 2.721 2.576 2.781 0.081 19 0 "[ . 1 . 2]" 2
140 1 21 ASN H 2 22 ARG QB 3.400 . 4.400 3.562 2.975 3.953 . 0 0 "[ . 1 . 2]" 2
141 1 21 ASN H 2 24 PHE HA 3.400 . 3.400 3.479 3.437 3.534 0.134 14 0 "[ . 1 . 2]" 2
142 2 1 PHE HA 2 2 VAL MG1 5.000 . 6.000 4.687 4.255 5.081 . 0 0 "[ . 1 . 2]" 2
143 1 13 LEU MD1 2 1 PHE QD 3.400 . 6.400 3.770 2.396 4.853 . 0 0 "[ . 1 . 2]" 2
144 1 13 LEU MD2 2 1 PHE QD 3.400 . 6.400 3.846 2.602 4.741 . 0 0 "[ . 1 . 2]" 2
145 2 1 PHE QD 2 2 VAL HA 5.000 . 7.000 5.255 3.413 6.098 . 0 0 "[ . 1 . 2]" 2
146 1 13 LEU MD1 2 1 PHE QE 3.400 . 6.400 2.571 1.725 3.306 . 0 0 "[ . 1 . 2]" 2
147 1 13 LEU MD2 2 1 PHE QE 3.400 . 6.400 2.666 1.933 3.274 . 0 0 "[ . 1 . 2]" 2
148 1 13 LEU MD1 2 1 PHE HZ 3.400 . 4.400 2.669 1.813 3.510 . 0 0 "[ . 1 . 2]" 2
149 1 13 LEU MD2 2 1 PHE HZ 3.400 . 4.400 2.854 1.906 3.480 . 0 0 "[ . 1 . 2]" 2
150 2 1 PHE HA 2 2 VAL H 5.000 . 5.000 2.589 2.171 3.570 . 0 0 "[ . 1 . 2]" 2
151 2 1 PHE QB 2 2 VAL H 5.000 . 6.000 3.082 1.774 4.031 . 0 0 "[ . 1 . 2]" 2
152 2 2 VAL HA 2 3 ASN HA 5.000 . 5.000 4.498 4.377 4.854 . 0 0 "[ . 1 . 2]" 2
153 2 2 VAL MG1 2 3 ASN HA 4.300 . 5.300 3.698 2.998 4.389 . 0 0 "[ . 1 . 2]" 2
154 1 10 ILE MG 2 3 ASN QB 5.000 . 7.000 3.495 1.818 4.798 . 0 0 "[ . 1 . 2]" 2
155 2 2 VAL MG2 2 3 ASN QD 5.000 . 7.000 4.218 2.512 5.143 . 0 0 "[ . 1 . 2]" 2
156 2 2 VAL HA 2 3 ASN H 2.700 . 2.700 2.804 2.582 2.901 0.201 5 0 "[ . 1 . 2]" 2
157 2 2 VAL HB 2 3 ASN H 3.400 . 3.400 3.284 1.710 3.700 0.300 16 0 "[ . 1 . 2]" 2
158 2 2 VAL MG1 2 3 ASN H 2.700 . 3.700 1.960 1.820 2.579 . 0 0 "[ . 1 . 2]" 2
159 2 2 VAL MG2 2 3 ASN H 2.700 . 3.700 2.074 1.751 3.486 . 0 0 "[ . 1 . 2]" 2
160 1 10 ILE MG 2 4 GLN HA 5.000 . 6.000 4.114 3.688 4.588 . 0 0 "[ . 1 . 2]" 2
161 1 10 ILE MD 2 4 GLN H 4.300 . 5.300 3.971 2.945 4.358 . 0 0 "[ . 1 . 2]" 2
162 1 10 ILE MG 2 4 GLN H 4.300 . 5.300 2.347 1.731 4.356 . 0 0 "[ . 1 . 2]" 2
163 2 3 ASN HA 2 4 GLN H 2.700 . 2.700 2.321 2.178 2.822 0.122 16 0 "[ . 1 . 2]" 2
164 2 3 ASN QB 2 4 GLN H 3.400 . 4.400 3.293 1.803 4.026 . 0 0 "[ . 1 . 2]" 2
165 2 4 GLN H 2 5 HIS H 5.000 . 5.000 4.235 3.256 4.559 . 0 0 "[ . 1 . 2]" 2
166 2 5 HIS QB 2 6 LEU QB 5.000 . 7.000 5.065 4.520 5.335 . 0 0 "[ . 1 . 2]" 2
167 1 10 ILE HA 2 5 HIS HD2 3.400 . 3.400 3.688 1.859 5.001 1.601 13 7 "[* - * * 1 +*. *]" 2
168 1 10 ILE MD 2 5 HIS HD2 5.000 . 6.000 3.884 1.855 6.168 0.168 14 0 "[ . 1 . 2]" 2
169 1 10 ILE MG 2 5 HIS HD2 4.300 . 5.300 3.511 2.478 4.289 . 0 0 "[ . 1 . 2]" 2
170 1 10 ILE MG 2 5 HIS H 5.000 . 6.000 4.746 4.124 4.983 . 0 0 "[ . 1 . 2]" 2
171 2 4 GLN HA 2 5 HIS H 2.700 . 2.700 2.374 2.184 2.812 0.112 16 0 "[ . 1 . 2]" 2
172 2 4 GLN QB 2 5 HIS H 3.400 . 4.400 3.247 1.817 3.912 . 0 0 "[ . 1 . 2]" 2
173 2 4 GLN QG 2 5 HIS H 5.000 . 6.000 3.077 1.854 4.564 . 0 0 "[ . 1 . 2]" 2
174 2 5 HIS H 2 6 LEU MD1 5.000 . 6.000 3.896 2.450 4.892 . 0 0 "[ . 1 . 2]" 2
175 2 5 HIS H 2 6 LEU MD2 5.000 . 6.000 4.105 3.017 5.015 . 0 0 "[ . 1 . 2]" 2
176 2 6 LEU HA 2 10 ASP QB 5.000 . 6.000 2.548 1.966 3.368 . 0 0 "[ . 1 . 2]" 2
177 1 7 CYS HA 2 6 LEU H 3.400 . 3.400 3.312 2.911 3.515 0.115 4 0 "[ . 1 . 2]" 2
178 1 7 CYS QB 2 6 LEU H 5.000 . 6.000 4.999 4.626 5.349 . 0 0 "[ . 1 . 2]" 2
179 2 5 HIS HA 2 6 LEU H 2.700 . 2.700 2.260 2.174 2.719 0.019 17 0 "[ . 1 . 2]" 2
180 2 5 HIS QB 2 6 LEU H 5.000 . 6.000 3.333 2.145 3.881 . 0 0 "[ . 1 . 2]" 2
181 2 6 LEU HA 2 11 LEU HA 5.000 . 5.000 4.697 4.262 5.044 0.044 12 0 "[ . 1 . 2]" 2
182 2 6 LEU H 2 11 LEU MD1 5.000 . 6.000 4.555 3.708 4.854 . 0 0 "[ . 1 . 2]" 2
183 2 6 LEU H 2 11 LEU MD2 5.000 . 6.000 4.199 2.943 4.888 . 0 0 "[ . 1 . 2]" 2
184 1 7 CYS QB 2 7 CYS HA 3.400 . 4.400 2.598 1.823 3.453 . 0 0 "[ . 1 . 2]" 2
185 2 7 CYS HA 2 11 LEU QB 5.000 . 6.000 3.617 1.971 4.286 . 0 0 "[ . 1 . 2]" 2
186 2 7 CYS HA 2 11 LEU MD1 5.000 . 6.000 2.513 1.859 4.405 . 0 0 "[ . 1 . 2]" 2
187 2 6 LEU HA 2 7 CYS H 2.700 . 2.700 2.393 2.220 2.794 0.094 4 0 "[ . 1 . 2]" 2
188 2 6 LEU QB 2 7 CYS H 5.000 . 6.000 2.692 1.943 3.129 . 0 0 "[ . 1 . 2]" 2
189 2 6 LEU MD1 2 7 CYS H 5.000 . 6.000 4.336 2.926 4.976 . 0 0 "[ . 1 . 2]" 2
190 2 6 LEU MD2 2 7 CYS H 5.000 . 6.000 4.334 3.498 4.999 . 0 0 "[ . 1 . 2]" 2
191 2 6 LEU HG 2 7 CYS H 5.000 . 5.000 4.743 3.818 5.061 0.061 14 0 "[ . 1 . 2]" 2
192 2 7 CYS HA 2 8 GLY QA 5.000 . 6.000 4.080 3.950 4.268 . 0 0 "[ . 1 . 2]" 2
193 2 7 CYS H 2 8 GLY QA 5.000 . 6.000 4.416 3.912 4.975 . 0 0 "[ . 1 . 2]" 2
194 2 7 CYS H 2 10 ASP QB 2.700 . 3.700 2.411 1.805 3.024 . 0 0 "[ . 1 . 2]" 2
195 2 7 CYS H 2 11 LEU MD1 5.000 . 6.000 4.041 3.036 4.572 . 0 0 "[ . 1 . 2]" 2
196 2 7 CYS H 2 11 LEU MD2 5.000 . 6.000 4.609 2.398 5.057 . 0 0 "[ . 1 . 2]" 2
197 2 8 GLY QA 2 9 SER H 2.700 . 3.700 2.202 2.146 2.692 . 0 0 "[ . 1 . 2]" 2
198 2 6 LEU QB 2 10 ASP HA 5.000 . 6.000 4.128 3.443 4.973 . 0 0 "[ . 1 . 2]" 2
199 2 6 LEU MD1 2 10 ASP HA 5.000 . 6.000 4.913 3.144 6.321 0.321 14 0 "[ . 1 . 2]" 2
200 2 10 ASP HA 2 13 GLU HB3 3.400 . 3.400 2.958 2.534 3.399 . 0 0 "[ . 1 . 2]" 2
201 2 10 ASP HA 2 13 GLU HB2 4.300 . 4.300 2.692 2.142 3.337 . 0 0 "[ . 1 . 2]" 2
202 2 6 LEU MD1 2 10 ASP QB 4.300 . 6.300 3.331 1.803 4.419 . 0 0 "[ . 1 . 2]" 2
203 2 6 LEU MD2 2 10 ASP QB 4.300 . 6.300 3.100 1.729 4.375 . 0 0 "[ . 1 . 2]" 2
204 2 9 SER HB3 2 10 ASP H 4.300 . 4.300 2.902 1.912 4.231 . 0 0 "[ . 1 . 2]" 2
205 2 9 SER HB2 2 10 ASP H 4.300 . 4.300 3.231 2.238 3.953 . 0 0 "[ . 1 . 2]" 2
206 2 10 ASP H 2 11 LEU H 3.400 . 3.400 2.606 2.389 2.935 . 0 0 "[ . 1 . 2]" 2
207 2 11 LEU HA 2 14 ALA MB 3.400 . 4.400 2.851 2.515 3.179 . 0 0 "[ . 1 . 2]" 2
208 2 6 LEU MD2 2 11 LEU HG 5.000 . 6.000 3.928 2.143 4.952 . 0 0 "[ . 1 . 2]" 2
209 2 10 ASP HA 2 11 LEU H 3.400 . 3.400 3.475 3.396 3.530 0.130 11 0 "[ . 1 . 2]" 2
210 2 10 ASP QB 2 11 LEU H 5.000 . 6.000 2.911 2.625 3.194 . 0 0 "[ . 1 . 2]" 2
211 2 12 VAL HA 2 15 LEU QB 3.400 . 4.400 1.996 1.842 2.268 . 0 0 "[ . 1 . 2]" 2
212 2 12 VAL HA 2 15 LEU HG 5.000 . 5.000 3.673 3.040 4.183 . 0 0 "[ . 1 . 2]" 2
213 2 11 LEU HA 2 12 VAL H 3.400 . 3.400 3.521 3.454 3.555 0.155 13 0 "[ . 1 . 2]" 2
214 2 11 LEU QB 2 12 VAL H 5.000 . 6.000 2.662 2.290 3.034 . 0 0 "[ . 1 . 2]" 2
215 2 12 VAL H 2 13 GLU H 3.400 . 3.400 2.504 2.368 2.675 . 0 0 "[ . 1 . 2]" 2
216 2 13 GLU HA 2 14 ALA HA 5.000 . 5.000 4.694 4.664 4.722 . 0 0 "[ . 1 . 2]" 2
217 2 13 GLU HA 2 16 TYR QB 5.000 . 6.000 2.636 2.335 2.877 . 0 0 "[ . 1 . 2]" 2
218 2 10 ASP HA 2 13 GLU H 3.400 . 3.400 3.316 3.120 3.438 0.038 8 0 "[ . 1 . 2]" 2
219 2 11 LEU HA 2 13 GLU H 5.000 . 5.000 4.246 3.984 4.594 . 0 0 "[ . 1 . 2]" 2
220 2 12 VAL HA 2 13 GLU H 3.400 . 3.400 3.493 3.453 3.537 0.137 14 0 "[ . 1 . 2]" 2
221 2 12 VAL HB 2 13 GLU H 5.000 . 5.000 3.736 2.414 4.196 . 0 0 "[ . 1 . 2]" 2
222 2 12 VAL MG1 2 13 GLU H 3.400 . 4.400 2.937 1.836 3.667 . 0 0 "[ . 1 . 2]" 2
223 2 12 VAL MG2 2 13 GLU H 3.400 . 4.400 2.980 1.857 3.739 . 0 0 "[ . 1 . 2]" 2
224 2 13 GLU H 2 14 ALA MB 4.300 . 5.300 4.259 4.142 4.373 . 0 0 "[ . 1 . 2]" 2
225 2 13 GLU H 2 14 ALA H 2.700 . 2.700 2.568 2.491 2.665 . 0 0 "[ . 1 . 2]" 2
226 2 13 GLU H 2 15 LEU H 5.000 . 5.000 3.789 3.677 3.946 . 0 0 "[ . 1 . 2]" 2
227 2 14 ALA HA 2 17 LEU QB 3.400 . 4.400 2.751 2.506 3.066 . 0 0 "[ . 1 . 2]" 2
228 2 14 ALA HA 2 17 LEU MD2 3.400 . 4.400 3.421 2.860 3.566 . 0 0 "[ . 1 . 2]" 2
229 2 6 LEU QB 2 14 ALA H 4.300 . 5.300 4.594 3.988 4.770 . 0 0 "[ . 1 . 2]" 2
230 2 11 LEU HA 2 14 ALA H 3.400 . 3.400 3.443 3.401 3.479 0.079 11 0 "[ . 1 . 2]" 2
231 2 14 ALA H 2 15 LEU HA 5.000 . 5.000 5.007 4.959 5.084 0.084 8 0 "[ . 1 . 2]" 2
232 2 14 ALA H 2 15 LEU HG 5.000 . 5.000 4.534 4.063 5.018 0.018 6 0 "[ . 1 . 2]" 2
233 2 14 ALA H 2 15 LEU H 2.700 . 2.700 2.309 2.238 2.366 . 0 0 "[ . 1 . 2]" 2
234 1 16 LEU MD2 2 14 ALA HA 5.000 . 6.000 4.575 3.984 4.857 . 0 0 "[ . 1 . 2]" 2
235 2 15 LEU HA 2 18 VAL HB 3.400 . 3.400 2.547 1.963 4.060 0.660 14 2 "[ . - 1 +. 2]" 2
236 2 12 VAL HA 2 15 LEU H 2.700 . 2.700 2.794 2.714 2.828 0.128 10 0 "[ . 1 . 2]" 2
237 2 13 GLU HA 2 15 LEU H 4.300 . 4.300 4.022 3.908 4.216 . 0 0 "[ . 1 . 2]" 2
238 2 14 ALA HA 2 15 LEU H 3.400 . 3.400 3.447 3.425 3.489 0.089 8 0 "[ . 1 . 2]" 2
239 2 14 ALA MB 2 15 LEU H 2.700 . 3.700 3.004 2.739 3.078 . 0 0 "[ . 1 . 2]" 2
240 2 15 LEU H 2 16 TYR HA 5.000 . 5.000 4.931 4.826 4.979 . 0 0 "[ . 1 . 2]" 2
241 2 15 LEU H 2 16 TYR QB 3.400 . 4.400 3.870 3.735 3.949 . 0 0 "[ . 1 . 2]" 2
242 2 15 LEU H 2 16 TYR H 5.000 . 5.000 2.175 2.085 2.224 . 0 0 "[ . 1 . 2]" 2
243 2 15 LEU H 2 17 LEU H 5.000 . 5.000 3.585 3.403 3.784 . 0 0 "[ . 1 . 2]" 2
244 2 15 LEU H 2 18 VAL MG2 5.000 . 6.000 4.610 3.585 4.857 . 0 0 "[ . 1 . 2]" 2
245 2 15 LEU QB 2 16 TYR QB 5.000 . 7.000 3.939 3.844 4.071 . 0 0 "[ . 1 . 2]" 2
246 2 16 TYR QE 2 17 LEU MD1 3.400 . 6.400 4.117 3.694 4.892 . 0 0 "[ . 1 . 2]" 2
247 2 12 VAL MG2 2 16 TYR H 5.000 . 6.000 4.095 2.965 5.063 . 0 0 "[ . 1 . 2]" 2
248 2 15 LEU HA 2 16 TYR H 3.400 . 3.400 3.469 3.425 3.507 0.107 9 0 "[ . 1 . 2]" 2
249 2 15 LEU QB 2 16 TYR H 3.400 . 4.400 2.760 2.521 3.005 . 0 0 "[ . 1 . 2]" 2
250 2 15 LEU HG 2 16 TYR H 5.000 . 5.000 4.561 4.291 4.854 . 0 0 "[ . 1 . 2]" 2
251 2 16 TYR H 2 17 LEU H 2.700 . 2.700 2.409 2.238 2.597 . 0 0 "[ . 1 . 2]" 2
252 2 15 LEU QB 2 17 LEU H 4.300 . 5.300 4.509 4.344 4.730 . 0 0 "[ . 1 . 2]" 2
253 2 16 TYR QB 2 17 LEU H 3.400 . 4.400 3.080 2.915 3.250 . 0 0 "[ . 1 . 2]" 2
254 2 17 LEU H 2 18 VAL HA 5.000 . 5.000 4.898 4.742 5.025 0.025 8 0 "[ . 1 . 2]" 2
255 2 17 LEU H 2 18 VAL MG2 4.300 . 5.300 4.056 2.936 4.309 . 0 0 "[ . 1 . 2]" 2
256 2 17 LEU H 2 18 VAL H 2.700 . 2.700 2.186 2.061 2.325 . 0 0 "[ . 1 . 2]" 2
257 2 17 LEU H 2 19 CYS H 4.300 . 4.300 4.156 3.842 4.360 0.060 8 0 "[ . 1 . 2]" 2
258 2 15 LEU MD2 2 18 VAL HB 5.000 . 6.000 3.593 2.991 4.619 . 0 0 "[ . 1 . 2]" 2
259 2 16 TYR HA 2 18 VAL H 5.000 . 5.000 4.310 4.003 4.890 . 0 0 "[ . 1 . 2]" 2
260 2 16 TYR QB 2 18 VAL H 5.000 . 6.000 4.834 4.633 5.205 . 0 0 "[ . 1 . 2]" 2
261 2 17 LEU HA 2 18 VAL H 3.400 . 3.400 3.457 3.403 3.524 0.124 8 0 "[ . 1 . 2]" 2
262 2 17 LEU QB 2 18 VAL H 5.000 . 6.000 2.956 2.719 3.146 . 0 0 "[ . 1 . 2]" 2
263 2 17 LEU MD1 2 18 VAL H 5.000 . 6.000 4.765 3.662 5.084 . 0 0 "[ . 1 . 2]" 2
264 2 17 LEU MD2 2 18 VAL H 5.000 . 6.000 4.043 2.656 4.734 . 0 0 "[ . 1 . 2]" 2
265 2 17 LEU HG 2 18 VAL H 4.300 . 4.300 3.983 2.385 4.286 . 0 0 "[ . 1 . 2]" 2
266 2 18 VAL H 2 19 CYS QB 5.000 . 6.000 4.850 4.355 5.231 . 0 0 "[ . 1 . 2]" 2
267 2 18 VAL H 2 19 CYS H 2.700 . 2.700 2.574 2.277 2.956 0.256 8 0 "[ . 1 . 2]" 2
268 2 18 VAL MG1 2 19 CYS HA 5.000 . 6.000 3.388 2.812 5.248 . 0 0 "[ . 1 . 2]" 2
269 2 18 VAL MG2 2 19 CYS HA 5.000 . 6.000 5.219 3.839 5.447 . 0 0 "[ . 1 . 2]" 2
270 2 19 CYS HA 2 22 ARG QD 5.000 . 6.000 4.286 2.976 5.234 . 0 0 "[ . 1 . 2]" 2
271 2 15 LEU QB 2 19 CYS H 5.000 . 6.000 4.594 4.188 4.872 . 0 0 "[ . 1 . 2]" 2
272 2 15 LEU MD2 2 19 CYS H 5.000 . 6.000 4.344 3.699 4.827 . 0 0 "[ . 1 . 2]" 2
273 2 16 TYR HA 2 19 CYS H 5.000 . 5.000 4.163 3.711 4.745 . 0 0 "[ . 1 . 2]" 2
274 2 17 LEU HA 2 19 CYS H 5.000 . 5.000 4.830 4.491 5.080 0.080 3 0 "[ . 1 . 2]" 2
275 2 18 VAL HA 2 19 CYS H 3.400 . 3.400 3.529 3.435 3.554 0.154 5 0 "[ . 1 . 2]" 2
276 2 18 VAL HB 2 19 CYS H 2.700 . 2.700 2.515 2.208 2.811 0.111 14 0 "[ . 1 . 2]" 2
277 2 18 VAL MG1 2 19 CYS H 2.700 . 3.700 2.868 2.182 3.634 . 0 0 "[ . 1 . 2]" 2
278 2 18 VAL MG2 2 19 CYS H 4.300 . 5.300 3.721 1.650 4.050 . 0 0 "[ . 1 . 2]" 2
279 2 19 CYS H 2 20 GLY H 2.700 . 2.700 2.680 2.322 2.881 0.181 8 0 "[ . 1 . 2]" 2
280 2 19 CYS H 2 24 PHE QE 5.000 . 7.000 6.000 4.486 6.459 . 0 0 "[ . 1 . 2]" 2
281 2 19 CYS H 2 24 PHE QD 5.000 . 7.000 5.203 4.690 6.020 . 0 0 "[ . 1 . 2]" 2
282 2 16 TYR HA 2 20 GLY H 5.000 . 5.000 3.669 2.876 4.834 . 0 0 "[ . 1 . 2]" 2
283 2 17 LEU HA 2 20 GLY H 5.000 . 5.000 4.432 3.666 5.018 0.018 4 0 "[ . 1 . 2]" 2
284 2 19 CYS QB 2 20 GLY H 5.000 . 6.000 2.576 1.838 3.837 . 0 0 "[ . 1 . 2]" 2
285 2 20 GLY QA 2 21 GLU H 3.400 . 4.400 2.512 2.164 2.933 . 0 0 "[ . 1 . 2]" 2
286 2 21 GLU H 2 22 ARG H 5.000 . 5.000 3.268 1.969 4.333 . 0 0 "[ . 1 . 2]" 2
287 2 21 GLU HA 2 22 ARG HA 5.000 . 5.000 4.567 4.374 4.967 . 0 0 "[ . 1 . 2]" 2
288 2 20 GLY QA 2 22 ARG H 5.000 . 6.000 4.992 4.009 5.459 . 0 0 "[ . 1 . 2]" 2
289 2 21 GLU QG 2 22 ARG H 3.400 . 4.400 3.344 1.908 4.030 . 0 0 "[ . 1 . 2]" 2
290 2 22 ARG H 2 23 GLY QA 5.000 . 6.000 4.076 3.583 4.749 . 0 0 "[ . 1 . 2]" 2
291 2 22 ARG H 2 23 GLY H 2.700 . 2.700 2.223 1.816 2.801 0.101 8 0 "[ . 1 . 2]" 2
292 2 21 GLU HA 2 23 GLY QA 5.000 . 6.000 5.209 4.412 5.370 . 0 0 "[ . 1 . 2]" 2
293 2 19 CYS QB 2 23 GLY H 3.400 . 4.400 3.370 2.657 4.014 . 0 0 "[ . 1 . 2]" 2
294 2 22 ARG QD 2 23 GLY H 5.000 . 6.000 4.854 3.903 5.335 . 0 0 "[ . 1 . 2]" 2
295 2 23 GLY H 2 24 PHE HA 5.000 . 5.000 4.739 4.102 5.073 0.073 2 0 "[ . 1 . 2]" 2
296 2 12 VAL MG2 2 24 PHE QD 5.000 . 7.000 5.594 4.334 6.908 . 0 0 "[ . 1 . 2]" 2
297 2 15 LEU MD1 2 24 PHE QD 3.400 . 6.400 4.096 3.408 4.686 . 0 0 "[ . 1 . 2]" 2
298 2 15 LEU MD2 2 24 PHE QD 3.400 . 6.400 3.175 2.194 4.141 . 0 0 "[ . 1 . 2]" 2
299 2 19 CYS QB 2 24 PHE QD 3.400 . 6.400 3.714 2.710 4.530 . 0 0 "[ . 1 . 2]" 2
300 2 15 LEU MD1 2 24 PHE QE 4.300 . 7.300 2.394 1.895 2.930 . 0 0 "[ . 1 . 2]" 2
301 2 15 LEU MD2 2 24 PHE QE 4.300 . 7.300 2.767 1.983 3.893 . 0 0 "[ . 1 . 2]" 2
302 2 16 TYR HA 2 24 PHE QE 2.700 . 4.700 3.717 2.846 4.662 . 0 0 "[ . 1 . 2]" 2
303 2 16 TYR QB 2 24 PHE QE 2.700 . 5.700 3.404 2.831 4.369 . 0 0 "[ . 1 . 2]" 2
304 2 23 GLY QA 2 24 PHE H 2.700 . 3.700 2.472 2.207 2.874 . 0 0 "[ . 1 . 2]" 2
305 1 19 TYR QB 2 25 PHE QD 5.000 . 8.000 5.502 2.983 6.444 . 0 0 "[ . 1 . 2]" 2
306 2 15 LEU MD2 2 25 PHE H 5.000 . 6.000 4.624 3.963 4.929 . 0 0 "[ . 1 . 2]" 2
307 2 24 PHE HA 2 25 PHE H 2.700 . 2.700 2.252 2.187 2.399 . 0 0 "[ . 1 . 2]" 2
308 2 25 PHE H 2 26 TYR H 5.000 . 5.000 3.998 2.785 4.536 . 0 0 "[ . 1 . 2]" 2
309 2 15 LEU QB 2 26 TYR QB 5.000 . 7.000 3.968 3.075 4.938 . 0 0 "[ . 1 . 2]" 2
310 2 15 LEU MD1 2 26 TYR QB 3.400 . 5.400 3.021 1.930 3.761 . 0 0 "[ . 1 . 2]" 2
311 2 11 LEU QB 2 26 TYR QE 3.400 . 6.400 4.297 3.496 5.229 . 0 0 "[ . 1 . 2]" 2
312 2 26 TYR QE 2 27 THR MG 5.000 . 8.000 5.156 3.031 6.126 . 0 0 "[ . 1 . 2]" 2
313 2 26 TYR QE 2 28 LYS HA 3.400 . 5.400 3.998 1.885 5.205 . 0 0 "[ . 1 . 2]" 2
314 2 26 TYR QE 2 28 LYS QG 5.000 . 8.000 4.911 2.994 6.243 . 0 0 "[ . 1 . 2]" 2
315 2 25 PHE HA 2 26 TYR H 3.400 . 3.400 2.408 2.181 3.542 0.142 6 0 "[ . 1 . 2]" 2
316 2 26 TYR HA 2 27 THR H 2.700 . 2.700 2.314 2.192 2.585 . 0 0 "[ . 1 . 2]" 2
317 2 27 THR HA 2 28 LYS H 3.400 . 3.400 2.785 2.193 3.544 0.144 9 0 "[ . 1 . 2]" 2
318 2 27 THR HB 2 28 LYS H 4.300 . 4.300 3.343 1.902 4.411 0.111 3 0 "[ . 1 . 2]" 2
319 2 27 THR MG 2 28 LYS H 3.400 . 4.400 2.892 1.814 3.771 . 0 0 "[ . 1 . 2]" 2
320 2 28 LYS H 2 29 PRO QD 5.000 . 6.000 3.252 1.728 4.313 . 0 0 "[ . 1 . 2]" 2
321 2 28 LYS HA 2 29 PRO QD 3.400 . 4.400 2.275 1.826 3.458 . 0 0 "[ . 1 . 2]" 2
322 2 28 LYS QB 2 29 PRO QD 5.000 . 7.000 2.718 1.721 3.733 . 0 0 "[ . 1 . 2]" 2
323 2 28 LYS QG 2 29 PRO QD 3.400 . 5.400 3.068 1.836 4.087 . 0 0 "[ . 1 . 2]" 2
324 2 29 PRO HA 2 30 THR H 3.400 . 3.400 3.151 2.685 3.511 0.111 10 0 "[ . 1 . 2]" 2
325 2 29 PRO QB 2 30 THR H 3.400 . 4.400 2.556 1.834 3.773 . 0 0 "[ . 1 . 2]" 2
326 2 29 PRO QD 2 30 THR H 5.000 . 6.000 3.573 2.233 4.784 . 0 0 "[ . 1 . 2]" 2
327 2 29 PRO QG 2 30 THR H 3.400 . 4.400 3.184 1.957 3.918 . 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 32
_Distance_constraint_stats_list.Viol_count 317
_Distance_constraint_stats_list.Viol_total 2611.481
_Distance_constraint_stats_list.Viol_max 4.866
_Distance_constraint_stats_list.Viol_rms 0.5855
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2040
_Distance_constraint_stats_list.Viol_average_violations_only 0.4119
_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 6 CYS 1.700 0.563 7 1 "[ . + 1 . 2]"
1 12 SER 7.025 0.727 6 3 "[ .+ 1 - . * 2]"
1 13 LEU 3.945 0.549 20 2 "[ - . 1 . +]"
1 14 TYR 5.507 0.550 1 1 "[+ . 1 . 2]"
1 15 GLN 3.664 0.386 9 0 "[ . 1 . 2]"
1 16 LEU 6.304 0.727 6 3 "[ .+ 1 - . * 2]"
1 17 GLU 9.452 0.550 1 3 "[+ - . 1 . *]"
1 18 ASN 1.236 0.386 9 0 "[ . 1 . 2]"
1 19 TYR 1.706 0.390 15 0 "[ . 1 . 2]"
1 21 ASN 85.207 4.866 11 18 "[*-********+** * ****]"
2 6 LEU 1.700 0.563 7 1 "[ . + 1 . 2]"
2 8 GLY 3.443 0.633 11 3 "[ . * -+ . 2]"
2 9 SER 0.627 0.194 2 0 "[ . 1 . 2]"
2 10 ASP 0.359 0.092 17 0 "[ . 1 . 2]"
2 11 LEU 0.541 0.228 8 0 "[ . 1 . 2]"
2 12 VAL 19.103 0.872 20 18 "[-********** ******+]"
2 13 GLU 1.233 0.194 2 0 "[ . 1 . 2]"
2 14 ALA 0.705 0.133 8 0 "[ . 1 . 2]"
2 15 LEU 3.206 0.682 2 2 "[ + . -1 . 2]"
2 16 TYR 15.659 0.872 20 17 "[-********* ******+]"
2 17 LEU 0.606 0.060 8 0 "[ . 1 . 2]"
2 18 VAL 0.346 0.133 8 0 "[ . 1 . 2]"
2 19 CYS 2.666 0.682 2 2 "[ + . -1 . 2]"
2 22 ARG 85.207 4.866 11 18 "[*-********+** * ****]"
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 12 SER O 1 15 GLN H . 2.300 2.600 2.718 2.659 2.798 0.198 15 0 "[ . 1 . 2]" 3
2 1 12 SER O 1 15 GLN N . 2.700 3.300 3.153 3.008 3.331 0.031 15 0 "[ . 1 . 2]" 3
3 1 12 SER O 1 16 LEU H . 2.300 2.600 2.122 1.573 2.468 0.727 6 3 "[ .+ 1 - . * 2]" 3
4 1 12 SER O 1 16 LEU N . 2.700 3.300 3.049 2.498 3.424 0.202 6 0 "[ . 1 . 2]" 3
5 1 13 LEU O 1 17 GLU H . 2.300 2.600 2.213 1.751 2.684 0.549 20 2 "[ - . 1 . +]" 3
6 1 13 LEU O 1 17 GLU N . 2.700 3.300 2.895 2.471 3.313 0.229 20 0 "[ . 1 . 2]" 3
7 1 14 TYR O 1 17 GLU H . 2.300 2.600 2.163 1.750 2.666 0.550 1 1 "[+ . 1 . 2]" 3
8 1 14 TYR O 1 17 GLU N . 2.700 3.300 2.790 2.418 3.314 0.282 19 0 "[ . 1 . 2]" 3
9 1 15 GLN O 1 18 ASN H . 2.300 2.600 2.393 1.914 2.586 0.386 9 0 "[ . 1 . 2]" 3
10 1 15 GLN O 1 18 ASN N . 2.700 3.300 3.204 2.768 3.368 0.068 6 0 "[ . 1 . 2]" 3
11 1 16 LEU O 1 19 TYR H . 2.300 2.600 2.303 1.910 2.432 0.390 15 0 "[ . 1 . 2]" 3
12 1 16 LEU O 1 19 TYR N . 2.700 3.300 3.239 2.855 3.380 0.080 6 0 "[ . 1 . 2]" 3
13 2 8 GLY O 2 12 VAL H . 2.300 2.600 2.192 1.667 2.573 0.633 11 3 "[ . * -+ . 2]" 3
14 2 8 GLY O 2 12 VAL N . 2.700 3.300 3.060 2.608 3.337 0.092 8 0 "[ . 1 . 2]" 3
15 2 9 SER O 2 13 GLU H . 2.300 2.600 2.321 2.106 2.503 0.194 2 0 "[ . 1 . 2]" 3
16 2 9 SER O 2 13 GLU N . 2.700 3.300 3.186 3.008 3.317 0.017 15 0 "[ . 1 . 2]" 3
17 2 10 ASP O 2 14 ALA H . 2.300 2.600 2.509 2.261 2.607 0.039 15 0 "[ . 1 . 2]" 3
18 2 10 ASP O 2 14 ALA N . 2.700 3.300 3.269 3.072 3.392 0.092 17 0 "[ . 1 . 2]" 3
19 2 11 LEU O 2 15 LEU H . 2.300 2.600 2.370 2.072 2.608 0.228 8 0 "[ . 1 . 2]" 3
20 2 11 LEU O 2 15 LEU N . 2.700 3.300 3.026 2.760 3.262 . 0 0 "[ . 1 . 2]" 3
21 2 12 VAL O 2 16 TYR H . 2.300 2.600 1.661 1.428 1.941 0.872 20 17 "[-********* ******+]" 3
22 2 12 VAL O 2 16 TYR N . 2.700 3.300 2.562 2.401 2.804 0.299 20 0 "[ . 1 . 2]" 3
23 2 13 GLU O 2 17 LEU H . 2.300 2.600 2.596 2.503 2.649 0.049 8 0 "[ . 1 . 2]" 3
24 2 13 GLU O 2 17 LEU N . 2.700 3.300 3.306 3.180 3.360 0.060 8 0 "[ . 1 . 2]" 3
25 2 14 ALA O 2 18 VAL H . 2.300 2.600 2.430 2.167 2.620 0.133 8 0 "[ . 1 . 2]" 3
26 2 14 ALA O 2 18 VAL N . 2.700 3.300 3.134 2.858 3.266 . 0 0 "[ . 1 . 2]" 3
27 2 15 LEU O 2 19 CYS H . 2.300 2.600 2.266 1.618 2.504 0.682 2 2 "[ + . -1 . 2]" 3
28 2 15 LEU O 2 19 CYS N . 2.700 3.300 3.192 2.562 3.395 0.138 2 0 "[ . 1 . 2]" 3
29 1 21 ASN QD 2 22 ARG O . 2.300 2.600 4.752 2.029 7.466 4.866 11 18 "[**********+** * *-**]" 3
30 1 21 ASN ND2 2 22 ARG O . 2.700 3.300 5.332 2.837 8.089 4.789 11 18 "[*-********+** * ****]" 3
31 1 6 CYS O 2 6 LEU H . 2.300 2.600 2.323 1.737 2.587 0.563 7 1 "[ . + 1 . 2]" 3
32 1 6 CYS O 2 6 LEU N . 2.700 3.300 3.188 2.627 3.411 0.111 16 0 "[ . 1 . 2]" 3
stop_
save_
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