NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383686 |
1k3m   |
5246 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k3m
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 10
_Distance_constraint_stats_list.Viol_total 5.229
_Distance_constraint_stats_list.Viol_max 0.092
_Distance_constraint_stats_list.Viol_rms 0.0054
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0349
_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 .]"
1 2 ALA 0.047 0.047 10 0 "[ . 1 .]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 4 GLU 0.047 0.047 10 0 "[ . 1 .]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 8 THR 0.000 0.000 . 0 "[ . 1 .]"
1 9 SER 0.000 0.000 . 0 "[ . 1 .]"
1 10 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 12 SER 0.000 0.000 . 0 "[ . 1 .]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 15 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 16 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 18 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 19 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 21 ASN 0.000 0.000 . 0 "[ . 1 .]"
2 1 PHE 0.000 0.000 . 0 "[ . 1 .]"
2 2 VAL 0.099 0.092 5 0 "[ . 1 .]"
2 3 ASN 0.010 0.010 14 0 "[ . 1 .]"
2 4 GLN 0.099 0.092 5 0 "[ . 1 .]"
2 5 HIS 0.010 0.010 14 0 "[ . 1 .]"
2 6 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 7 CYS 0.000 0.000 . 0 "[ . 1 .]"
2 8 GLY 0.000 0.000 . 0 "[ . 1 .]"
2 9 SER 0.000 0.000 . 0 "[ . 1 .]"
2 10 ASP 0.000 0.000 . 0 "[ . 1 .]"
2 11 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 12 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 13 GLU 0.000 0.000 . 0 "[ . 1 .]"
2 14 ALA 0.000 0.000 . 0 "[ . 1 .]"
2 15 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 16 TYR 0.000 0.000 . 0 "[ . 1 .]"
2 17 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 18 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 19 CYS 0.000 0.000 . 0 "[ . 1 .]"
2 20 GLY 0.000 0.000 . 0 "[ . 1 .]"
2 21 GLU 0.061 0.061 13 0 "[ . 1 .]"
2 22 ARG 0.023 0.023 4 0 "[ . 1 .]"
2 23 GLY 0.145 0.073 11 0 "[ . 1 .]"
2 24 PHE 0.023 0.023 4 0 "[ . 1 .]"
2 25 PHE 0.084 0.073 11 0 "[ . 1 .]"
2 26 TYR 0.025 0.015 4 0 "[ . 1 .]"
2 27 THR 0.000 0.000 . 0 "[ . 1 .]"
2 28 LYS 0.025 0.015 4 0 "[ . 1 .]"
2 29 PRO 0.000 0.000 . 0 "[ . 1 .]"
2 30 THR 0.000 0.000 . 0 "[ . 1 .]"
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 VAL CA . 4.700 7.200 6.019 5.338 7.029 . 0 0 "[ . 1 .]" 1
2 1 2 ALA CA 1 4 GLU CA . 4.700 7.200 6.497 5.480 7.247 0.047 10 0 "[ . 1 .]" 1
3 1 3 VAL CA 1 5 GLN CA . 4.700 7.200 5.659 5.105 6.709 . 0 0 "[ . 1 .]" 1
4 1 4 GLU CA 1 6 CYS CA . 4.700 7.200 6.027 5.636 6.661 . 0 0 "[ . 1 .]" 1
5 1 5 GLN CA 1 7 CYS CA . 4.700 7.200 5.837 5.259 6.419 . 0 0 "[ . 1 .]" 1
6 1 6 CYS CA 1 8 THR CA . 4.700 7.200 6.289 5.314 6.846 . 0 0 "[ . 1 .]" 1
7 1 7 CYS CA 1 9 SER CA . 4.700 7.200 5.239 4.912 5.719 . 0 0 "[ . 1 .]" 1
8 1 8 THR CA 1 10 ILE CA . 4.700 7.200 7.056 6.918 7.199 . 0 0 "[ . 1 .]" 1
9 1 9 SER CA 1 11 CYS CA . 4.700 7.200 6.520 6.194 6.813 . 0 0 "[ . 1 .]" 1
10 1 10 ILE CA 1 12 SER CA . 4.700 7.200 6.357 6.045 6.639 . 0 0 "[ . 1 .]" 1
11 1 11 CYS CA 1 13 LEU CA . 4.700 7.200 6.774 6.213 6.961 . 0 0 "[ . 1 .]" 1
12 1 12 SER CA 1 14 TYR CA . 4.700 7.200 5.054 4.998 5.193 . 0 0 "[ . 1 .]" 1
13 1 13 LEU CA 1 15 GLN CA . 4.700 7.200 5.611 5.472 5.701 . 0 0 "[ . 1 .]" 1
14 1 14 TYR CA 1 16 LEU CA . 4.700 7.200 5.068 4.946 5.225 . 0 0 "[ . 1 .]" 1
15 1 15 GLN CA 1 17 GLU CA . 4.700 7.200 5.275 5.050 5.480 . 0 0 "[ . 1 .]" 1
16 1 16 LEU CA 1 18 ASN CA . 4.700 7.200 5.213 5.144 5.344 . 0 0 "[ . 1 .]" 1
17 1 17 GLU CA 1 19 TYR CA . 4.700 7.200 5.268 5.217 5.341 . 0 0 "[ . 1 .]" 1
18 1 18 ASN CA 1 20 CYS CA . 4.700 7.200 5.401 5.219 5.529 . 0 0 "[ . 1 .]" 1
19 1 19 TYR CA 1 21 ASN CA . 4.700 7.200 6.927 6.715 7.185 . 0 0 "[ . 1 .]" 1
20 2 1 PHE CA 2 3 ASN CA . 4.700 7.200 6.863 5.808 7.181 . 0 0 "[ . 1 .]" 1
21 2 2 VAL CA 2 4 GLN CA . 4.700 7.200 6.587 5.175 7.292 0.092 5 0 "[ . 1 .]" 1
22 2 3 ASN CA 2 5 HIS CA . 4.700 7.200 6.680 6.024 7.210 0.010 14 0 "[ . 1 .]" 1
23 2 4 GLN CA 2 6 LEU CA . 4.700 7.200 6.434 5.863 6.894 . 0 0 "[ . 1 .]" 1
24 2 5 HIS CA 2 7 CYS CA . 4.700 7.200 6.525 5.949 6.839 . 0 0 "[ . 1 .]" 1
25 2 6 LEU CA 2 8 GLY CA . 4.700 7.200 6.897 6.774 7.143 . 0 0 "[ . 1 .]" 1
26 2 7 CYS CA 2 9 SER CA . 4.700 7.200 5.521 5.310 5.947 . 0 0 "[ . 1 .]" 1
27 2 8 GLY CA 2 10 ASP CA . 4.700 7.200 5.693 5.492 5.888 . 0 0 "[ . 1 .]" 1
28 2 9 SER CA 2 11 LEU CA . 4.700 7.200 5.341 5.078 5.541 . 0 0 "[ . 1 .]" 1
29 2 10 ASP CA 2 12 VAL CA . 4.700 7.200 5.406 5.270 5.521 . 0 0 "[ . 1 .]" 1
30 2 11 LEU CA 2 13 GLU CA . 4.700 7.200 5.720 5.460 5.847 . 0 0 "[ . 1 .]" 1
31 2 12 VAL CA 2 14 ALA CA . 4.700 7.200 5.335 5.198 5.492 . 0 0 "[ . 1 .]" 1
32 2 13 GLU CA 2 15 LEU CA . 4.700 7.200 5.375 5.235 5.542 . 0 0 "[ . 1 .]" 1
33 2 14 ALA CA 2 16 TYR CA . 4.700 7.200 5.311 5.031 5.543 . 0 0 "[ . 1 .]" 1
34 2 15 LEU CA 2 17 LEU CA . 4.700 7.200 5.344 5.207 5.520 . 0 0 "[ . 1 .]" 1
35 2 16 TYR CA 2 18 VAL CA . 4.700 7.200 5.019 4.949 5.104 . 0 0 "[ . 1 .]" 1
36 2 17 LEU CA 2 19 CYS CA . 4.700 7.200 5.723 5.577 5.822 . 0 0 "[ . 1 .]" 1
37 2 18 VAL CA 2 20 GLY CA . 4.700 7.200 5.172 4.987 5.371 . 0 0 "[ . 1 .]" 1
38 2 19 CYS CA 2 21 GLU CA . 4.700 7.200 5.717 5.382 6.334 . 0 0 "[ . 1 .]" 1
39 2 20 GLY CA 2 22 ARG CA . 4.700 7.200 5.713 5.289 6.170 . 0 0 "[ . 1 .]" 1
40 2 21 GLU CA 2 23 GLY CA . 4.700 7.200 6.422 5.075 7.261 0.061 13 0 "[ . 1 .]" 1
41 2 22 ARG CA 2 24 PHE CA . 4.700 7.200 6.902 6.627 7.223 0.023 4 0 "[ . 1 .]" 1
42 2 23 GLY CA 2 25 PHE CA . 4.700 7.200 7.092 6.930 7.273 0.073 11 0 "[ . 1 .]" 1
43 2 24 PHE CA 2 26 TYR CA . 4.700 7.200 6.252 5.452 6.842 . 0 0 "[ . 1 .]" 1
44 2 25 PHE CA 2 27 THR CA . 4.700 7.200 6.139 5.283 7.081 . 0 0 "[ . 1 .]" 1
45 2 26 TYR CA 2 28 LYS CA . 4.700 7.200 6.813 5.502 7.215 0.015 4 0 "[ . 1 .]" 1
46 2 27 THR CA 2 29 PRO CA . 4.700 7.200 6.243 5.528 7.186 . 0 0 "[ . 1 .]" 1
47 2 28 LYS CA 2 30 THR CA . 4.700 7.200 6.658 6.404 6.864 . 0 0 "[ . 1 .]" 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 366
_Distance_constraint_stats_list.Viol_count 385
_Distance_constraint_stats_list.Viol_total 418.950
_Distance_constraint_stats_list.Viol_max 0.503
_Distance_constraint_stats_list.Viol_rms 0.0238
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0725
_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 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 3 VAL 0.113 0.071 7 0 "[ . 1 .]"
1 4 GLU 0.113 0.071 7 0 "[ . 1 .]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 7 CYS 2.635 0.503 12 1 "[ . 1 + .]"
1 8 THR 0.000 0.000 . 0 "[ . 1 .]"
1 9 SER 0.000 0.000 . 0 "[ . 1 .]"
1 10 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 12 SER 0.014 0.008 7 0 "[ . 1 .]"
1 13 LEU 1.619 0.135 4 0 "[ . 1 .]"
1 14 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 15 GLN 1.030 0.103 3 0 "[ . 1 .]"
1 16 LEU 3.580 0.135 4 0 "[ . 1 .]"
1 17 GLU 0.886 0.069 4 0 "[ . 1 .]"
1 18 ASN 0.753 0.069 4 0 "[ . 1 .]"
1 19 TYR 2.907 0.153 13 0 "[ . 1 .]"
1 20 CYS 5.879 0.194 4 0 "[ . 1 .]"
1 21 ASN 1.787 0.094 14 0 "[ . 1 .]"
2 1 PHE 0.000 0.000 . 0 "[ . 1 .]"
2 2 VAL 0.230 0.093 10 0 "[ . 1 .]"
2 3 ASN 0.230 0.093 10 0 "[ . 1 .]"
2 4 GLN 0.000 0.000 . 0 "[ . 1 .]"
2 5 HIS 0.320 0.074 3 0 "[ . 1 .]"
2 6 LEU 2.518 0.202 5 0 "[ . 1 .]"
2 7 CYS 5.326 0.503 12 1 "[ . 1 + .]"
2 8 GLY 0.000 0.000 . 0 "[ . 1 .]"
2 9 SER 0.084 0.036 5 0 "[ . 1 .]"
2 10 ASP 0.547 0.051 7 0 "[ . 1 .]"
2 11 LEU 3.152 0.255 5 0 "[ . 1 .]"
2 12 VAL 2.560 0.149 3 0 "[ . 1 .]"
2 13 GLU 2.206 0.149 3 0 "[ . 1 .]"
2 14 ALA 0.957 0.141 5 0 "[ . 1 .]"
2 15 LEU 0.127 0.082 7 0 "[ . 1 .]"
2 16 TYR 1.683 0.188 14 0 "[ . 1 .]"
2 17 LEU 1.304 0.141 5 0 "[ . 1 .]"
2 18 VAL 1.956 0.130 8 0 "[ . 1 .]"
2 19 CYS 4.580 0.194 4 0 "[ . 1 .]"
2 20 GLY 0.977 0.109 11 0 "[ . 1 .]"
2 21 GLU 0.000 0.000 . 0 "[ . 1 .]"
2 22 ARG 0.672 0.099 10 0 "[ . 1 .]"
2 23 GLY 0.303 0.099 10 0 "[ . 1 .]"
2 24 PHE 0.822 0.075 6 0 "[ . 1 .]"
2 25 PHE 0.956 0.146 8 0 "[ . 1 .]"
2 26 TYR 0.336 0.146 8 0 "[ . 1 .]"
2 27 THR 0.035 0.035 13 0 "[ . 1 .]"
2 28 LYS 0.035 0.035 13 0 "[ . 1 .]"
2 29 PRO 0.028 0.028 14 0 "[ . 1 .]"
2 30 THR 0.028 0.028 14 0 "[ . 1 .]"
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 ALA HA 1 3 VAL H 3.000 . 5.000 2.610 2.197 3.562 . 0 0 "[ . 1 .]" 2
2 1 2 ALA MB 1 3 VAL H 3.000 . 6.000 3.416 2.554 3.716 . 0 0 "[ . 1 .]" 2
3 1 3 VAL HA 1 4 GLU H 3.000 . 5.000 3.363 2.607 3.591 . 0 0 "[ . 1 .]" 2
4 1 3 VAL HB 1 4 GLU H 3.000 . 3.400 2.408 1.864 3.471 0.071 7 0 "[ . 1 .]" 2
5 1 3 VAL QG 1 4 GLU H 2.700 . 3.700 2.421 1.649 2.931 . 0 0 "[ . 1 .]" 2
6 1 3 VAL HA 2 11 LEU MD1 3.000 . 4.400 3.311 2.119 3.744 . 0 0 "[ . 1 .]" 2
7 1 4 GLU HA 1 5 GLN H 3.000 . 3.400 2.764 2.205 3.215 . 0 0 "[ . 1 .]" 2
8 1 4 GLU QB 1 7 CYS H 3.000 . 6.000 5.100 4.165 5.424 . 0 0 "[ . 1 .]" 2
9 1 4 GLU H 1 5 GLN QG 3.000 . 6.000 4.366 3.400 5.282 . 0 0 "[ . 1 .]" 2
10 1 6 CYS HB2 2 6 LEU QB 3.000 . 6.000 2.581 2.283 3.042 . 0 0 "[ . 1 .]" 2
11 1 6 CYS HB2 2 6 LEU MD1 3.000 . 6.000 5.034 4.872 5.136 . 0 0 "[ . 1 .]" 2
12 1 6 CYS HB2 2 6 LEU MD2 3.000 . 6.000 4.261 3.115 5.031 . 0 0 "[ . 1 .]" 2
13 1 6 CYS HB3 2 11 LEU MD1 3.000 . 4.400 3.329 3.151 3.527 . 0 0 "[ . 1 .]" 2
14 1 6 CYS HB2 2 11 LEU MD1 3.000 . 4.400 1.999 1.810 2.273 . 0 0 "[ . 1 .]" 2
15 1 6 CYS HB3 2 11 LEU MD2 3.000 . 4.400 3.004 2.429 3.525 . 0 0 "[ . 1 .]" 2
16 1 6 CYS HB2 2 11 LEU MD2 3.000 . 4.400 2.611 1.820 3.205 . 0 0 "[ . 1 .]" 2
17 1 7 CYS HA 2 5 HIS HB2 3.000 . 5.000 4.461 3.226 5.074 0.074 3 0 "[ . 1 .]" 2
18 1 7 CYS HA 2 6 LEU H 3.000 . 5.000 1.875 1.815 1.979 . 0 0 "[ . 1 .]" 2
19 1 7 CYS HB3 1 8 THR H 3.000 . 5.000 3.637 2.357 4.542 . 0 0 "[ . 1 .]" 2
20 1 7 CYS HB2 1 8 THR H 3.000 . 5.000 3.324 1.971 4.417 . 0 0 "[ . 1 .]" 2
21 1 7 CYS HB3 2 7 CYS HA 2.200 . 3.400 3.555 3.457 3.903 0.503 12 1 "[ . 1 + .]" 2
22 1 7 CYS HB3 1 8 THR HG1 3.000 . 6.000 3.660 2.479 4.784 . 0 0 "[ . 1 .]" 2
23 1 7 CYS HB2 1 8 THR HG1 3.000 . 6.000 3.462 2.313 4.310 . 0 0 "[ . 1 .]" 2
24 1 7 CYS H 1 8 THR HG1 3.000 . 6.000 3.805 3.147 4.363 . 0 0 "[ . 1 .]" 2
25 1 8 THR HA 1 9 SER H 3.000 . 3.400 2.895 2.581 3.067 . 0 0 "[ . 1 .]" 2
26 1 8 THR HG1 1 9 SER H 3.000 . 6.000 3.778 3.278 4.025 . 0 0 "[ . 1 .]" 2
27 1 9 SER HA 1 10 ILE H 3.000 . 5.000 2.728 2.217 3.160 . 0 0 "[ . 1 .]" 2
28 1 9 SER QB 1 10 ILE H 3.000 . 4.400 2.503 1.802 3.528 . 0 0 "[ . 1 .]" 2
29 1 9 SER H 1 10 ILE QG 3.000 . 6.000 4.796 4.218 5.196 . 0 0 "[ . 1 .]" 2
30 1 9 SER H 1 10 ILE MG 3.000 . 6.000 4.901 4.220 5.067 . 0 0 "[ . 1 .]" 2
31 1 9 SER H 1 10 ILE MD 3.000 . 4.400 3.376 3.104 3.568 . 0 0 "[ . 1 .]" 2
32 1 10 ILE HA 1 10 ILE QG 3.000 . 6.000 3.271 3.065 3.424 . 0 0 "[ . 1 .]" 2
33 1 10 ILE HA 1 10 ILE MG 3.000 . 3.700 1.991 1.853 2.193 . 0 0 "[ . 1 .]" 2
34 1 10 ILE HA 1 10 ILE MD 3.000 . 6.000 2.571 2.299 3.071 . 0 0 "[ . 1 .]" 2
35 1 10 ILE HB 1 10 ILE MD 3.000 . 4.400 3.181 3.168 3.194 . 0 0 "[ . 1 .]" 2
36 1 10 ILE MG 2 4 GLN H 3.000 . 6.000 3.451 2.460 4.417 . 0 0 "[ . 1 .]" 2
37 1 10 ILE MD 2 4 GLN H 3.000 . 6.000 3.817 3.016 4.818 . 0 0 "[ . 1 .]" 2
38 1 10 ILE MG 2 3 ASN H 3.000 . 6.000 3.389 2.492 4.271 . 0 0 "[ . 1 .]" 2
39 1 10 ILE MD 2 3 ASN H 3.000 . 6.000 4.718 3.888 4.931 . 0 0 "[ . 1 .]" 2
40 1 10 ILE MD 2 3 ASN HB2 3.000 . 6.000 4.677 3.530 4.967 . 0 0 "[ . 1 .]" 2
41 1 10 ILE MD 2 3 ASN HB3 3.000 . 6.000 4.371 3.314 4.882 . 0 0 "[ . 1 .]" 2
42 1 10 ILE MD 2 5 HIS HE1 3.000 . 6.000 4.242 3.081 5.030 . 0 0 "[ . 1 .]" 2
43 1 10 ILE MG 1 11 CYS H 3.000 . 6.000 3.410 2.742 3.787 . 0 0 "[ . 1 .]" 2
44 1 10 ILE MG 1 13 LEU H 3.000 . 6.000 4.868 4.759 4.976 . 0 0 "[ . 1 .]" 2
45 1 10 ILE MG 2 3 ASN HB3 3.000 . 6.000 3.288 2.278 5.051 . 0 0 "[ . 1 .]" 2
46 1 10 ILE MG 2 3 ASN HB2 3.000 . 6.000 3.323 1.992 4.729 . 0 0 "[ . 1 .]" 2
47 1 10 ILE MG 2 5 HIS HA 3.000 . 6.000 4.450 3.023 4.888 . 0 0 "[ . 1 .]" 2
48 1 10 ILE MD 2 5 HIS HA 3.000 . 6.000 3.580 2.633 4.881 . 0 0 "[ . 1 .]" 2
49 1 10 ILE MG 2 4 GLN HA 2.700 . 4.000 3.069 1.822 3.316 . 0 0 "[ . 1 .]" 2
50 1 10 ILE MD 2 4 GLN HA 3.000 . 4.400 2.154 1.657 3.489 . 0 0 "[ . 1 .]" 2
51 1 11 CYS HA 1 12 SER H 3.000 . 5.000 3.297 2.687 3.500 . 0 0 "[ . 1 .]" 2
52 1 12 SER H 1 15 GLN QG 3.000 . 6.000 4.631 2.739 5.415 . 0 0 "[ . 1 .]" 2
53 1 12 SER H 1 15 GLN HB3 3.000 . 5.000 4.208 2.971 5.008 0.008 7 0 "[ . 1 .]" 2
54 1 12 SER H 1 15 GLN HB2 3.000 . 5.000 3.525 2.961 4.892 . 0 0 "[ . 1 .]" 2
55 1 13 LEU HA 1 13 LEU MD1 2.700 . 3.700 2.576 2.138 2.877 . 0 0 "[ . 1 .]" 2
56 1 13 LEU HA 1 13 LEU MD2 3.000 . 4.400 3.181 1.841 3.743 . 0 0 "[ . 1 .]" 2
57 1 13 LEU QB 1 13 LEU MD1 2.700 . 4.700 2.061 1.891 2.222 . 0 0 "[ . 1 .]" 2
58 1 13 LEU QB 1 13 LEU MD2 2.700 . 4.700 2.086 1.876 2.301 . 0 0 "[ . 1 .]" 2
59 1 13 LEU HA 1 16 LEU HG 2.700 . 3.700 3.700 3.648 3.750 0.050 7 0 "[ . 1 .]" 2
60 1 13 LEU HA 1 16 LEU QD 3.000 . 4.400 2.555 2.241 2.862 . 0 0 "[ . 1 .]" 2
61 1 13 LEU HA 1 16 LEU HB3 2.700 . 2.700 2.797 2.756 2.835 0.135 4 0 "[ . 1 .]" 2
62 1 13 LEU HA 1 16 LEU HB2 3.000 . 5.000 1.907 1.873 1.936 . 0 0 "[ . 1 .]" 2
63 1 13 LEU HA 1 14 TYR H 3.000 . 5.000 3.525 3.491 3.578 . 0 0 "[ . 1 .]" 2
64 1 13 LEU QB 1 14 TYR H 3.000 . 4.400 2.774 2.411 2.883 . 0 0 "[ . 1 .]" 2
65 1 13 LEU MD1 1 14 TYR H 3.000 . 6.000 4.588 3.458 5.002 . 0 0 "[ . 1 .]" 2
66 1 13 LEU MD2 1 14 TYR H 3.000 . 6.000 4.413 4.162 4.601 . 0 0 "[ . 1 .]" 2
67 1 13 LEU MD1 1 16 LEU HB3 3.000 . 6.000 3.342 2.334 4.012 . 0 0 "[ . 1 .]" 2
68 1 13 LEU MD2 1 16 LEU HB3 3.000 . 6.000 3.769 2.326 4.586 . 0 0 "[ . 1 .]" 2
69 1 13 LEU MD1 2 1 PHE QD 3.000 . 8.000 4.298 2.798 5.763 . 0 0 "[ . 1 .]" 2
70 1 13 LEU MD2 2 1 PHE QD 3.000 . 8.000 4.402 3.193 5.555 . 0 0 "[ . 1 .]" 2
71 1 13 LEU MD1 2 1 PHE QB 3.000 . 7.000 4.019 3.087 4.806 . 0 0 "[ . 1 .]" 2
72 1 13 LEU MD2 2 1 PHE QB 3.000 . 7.000 4.214 2.946 4.961 . 0 0 "[ . 1 .]" 2
73 1 13 LEU MD1 2 18 VAL H 3.000 . 6.000 4.811 4.462 4.921 . 0 0 "[ . 1 .]" 2
74 1 13 LEU MD2 2 18 VAL H 3.000 . 6.000 4.844 4.762 4.915 . 0 0 "[ . 1 .]" 2
75 1 13 LEU H 1 14 TYR QB 3.000 . 6.000 4.787 4.619 4.948 . 0 0 "[ . 1 .]" 2
76 1 14 TYR QB 1 15 GLN HA 3.000 . 6.000 3.803 3.755 3.905 . 0 0 "[ . 1 .]" 2
77 1 14 TYR QB 1 15 GLN H 3.000 . 4.400 2.305 2.181 2.462 . 0 0 "[ . 1 .]" 2
78 1 13 LEU QB 1 14 TYR HA 3.000 . 6.000 3.947 3.871 3.998 . 0 0 "[ . 1 .]" 2
79 1 14 TYR HA 1 15 GLN H 3.000 . 5.000 3.594 3.579 3.605 . 0 0 "[ . 1 .]" 2
80 1 14 TYR HA 1 17 GLU QB 3.000 . 4.400 3.036 2.706 3.597 . 0 0 "[ . 1 .]" 2
81 1 14 TYR HA 1 17 GLU QG 3.000 . 6.000 3.817 2.371 4.682 . 0 0 "[ . 1 .]" 2
82 1 14 TYR HA 1 17 GLU H 3.000 . 5.000 3.356 3.152 3.577 . 0 0 "[ . 1 .]" 2
83 1 14 TYR QD 1 17 GLU QB 3.000 . 8.000 4.062 3.411 4.872 . 0 0 "[ . 1 .]" 2
84 1 14 TYR QD 1 17 GLU QG 3.000 . 8.000 4.703 2.921 5.803 . 0 0 "[ . 1 .]" 2
85 1 14 TYR QE 1 17 GLU QG 3.000 . 8.000 5.702 4.760 6.395 . 0 0 "[ . 1 .]" 2
86 1 15 GLN HA 1 15 GLN QG 2.700 . 3.700 2.319 1.929 2.636 . 0 0 "[ . 1 .]" 2
87 1 15 GLN HA 1 16 LEU H 3.000 . 3.400 3.468 3.437 3.503 0.103 3 0 "[ . 1 .]" 2
88 1 15 GLN HA 1 18 ASN QB 3.000 . 6.000 2.609 2.195 3.120 . 0 0 "[ . 1 .]" 2
89 1 15 GLN HA 1 18 ASN H 3.000 . 5.000 3.154 2.943 3.260 . 0 0 "[ . 1 .]" 2
90 1 15 GLN HB3 1 19 TYR QE 3.000 . 7.000 4.150 3.565 4.885 . 0 0 "[ . 1 .]" 2
91 1 15 GLN HB2 1 19 TYR QE 3.000 . 7.000 5.210 4.223 6.320 . 0 0 "[ . 1 .]" 2
92 1 16 LEU HA 1 16 LEU HG 3.000 . 3.400 2.594 2.449 2.745 . 0 0 "[ . 1 .]" 2
93 1 16 LEU HA 1 16 LEU QD 2.700 . 3.700 1.853 1.771 2.029 . 0 0 "[ . 1 .]" 2
94 1 16 LEU HB3 1 16 LEU QD 2.700 . 3.700 2.063 2.008 2.123 . 0 0 "[ . 1 .]" 2
95 1 16 LEU HB2 1 16 LEU QD 2.700 . 3.700 2.424 2.329 2.514 . 0 0 "[ . 1 .]" 2
96 1 16 LEU HA 2 15 LEU MD2 3.000 . 4.400 3.437 3.336 3.544 . 0 0 "[ . 1 .]" 2
97 1 16 LEU HA 2 15 LEU MD1 3.000 . 6.000 4.728 4.554 4.937 . 0 0 "[ . 1 .]" 2
98 1 16 LEU HB3 2 15 LEU MD2 3.000 . 6.000 3.837 3.661 4.124 . 0 0 "[ . 1 .]" 2
99 1 16 LEU HB2 1 19 TYR H 3.000 . 5.700 5.761 5.719 5.818 0.118 4 0 "[ . 1 .]" 2
100 1 16 LEU QD 1 19 TYR QD 3.000 . 7.000 2.564 1.861 3.852 . 0 0 "[ . 1 .]" 2
101 1 16 LEU QD 2 14 ALA H 3.000 . 6.000 4.430 4.333 4.510 . 0 0 "[ . 1 .]" 2
102 1 16 LEU HA 1 19 TYR QD 3.000 . 6.000 2.296 1.859 3.045 . 0 0 "[ . 1 .]" 2
103 1 16 LEU HA 1 19 TYR HB3 3.000 . 5.000 4.425 4.221 5.034 0.034 10 0 "[ . 1 .]" 2
104 1 16 LEU HA 1 19 TYR QE 3.000 . 7.000 4.129 3.422 4.967 . 0 0 "[ . 1 .]" 2
105 1 16 LEU HG 2 11 LEU MD2 3.000 . 6.000 2.656 2.453 3.002 . 0 0 "[ . 1 .]" 2
106 1 16 LEU HG 2 11 LEU MD1 3.000 . 6.000 4.508 3.955 4.948 . 0 0 "[ . 1 .]" 2
107 1 16 LEU HG 2 15 LEU MD2 3.000 . 6.000 4.419 4.082 4.649 . 0 0 "[ . 1 .]" 2
108 1 16 LEU HG 2 18 VAL MG1 3.000 . 6.000 4.654 4.334 4.812 . 0 0 "[ . 1 .]" 2
109 1 16 LEU HG 2 18 VAL MG2 3.000 . 6.000 4.175 3.931 4.337 . 0 0 "[ . 1 .]" 2
110 1 16 LEU QD 1 19 TYR H 3.000 . 6.000 3.682 3.366 3.863 . 0 0 "[ . 1 .]" 2
111 1 16 LEU QD 2 11 LEU HA 3.000 . 6.000 3.160 2.873 3.387 . 0 0 "[ . 1 .]" 2
112 1 16 LEU QD 2 15 LEU HA 3.000 . 6.000 2.376 2.187 2.596 . 0 0 "[ . 1 .]" 2
113 1 16 LEU QD 2 15 LEU H 3.000 . 6.000 3.267 3.147 3.413 . 0 0 "[ . 1 .]" 2
114 1 16 LEU QD 2 15 LEU MD2 3.000 . 5.400 1.900 1.705 2.085 . 0 0 "[ . 1 .]" 2
115 1 16 LEU QD 2 18 VAL HB 3.000 . 6.000 2.971 2.802 3.190 . 0 0 "[ . 1 .]" 2
116 1 16 LEU QD 2 18 VAL H 3.000 . 6.000 4.258 4.121 4.403 . 0 0 "[ . 1 .]" 2
117 1 17 GLU HA 1 17 GLU QG 2.700 . 3.700 2.271 1.979 3.319 . 0 0 "[ . 1 .]" 2
118 1 17 GLU HA 1 18 ASN H 3.000 . 3.400 3.450 3.416 3.469 0.069 4 0 "[ . 1 .]" 2
119 1 17 GLU HA 2 18 VAL MG2 3.000 . 6.000 3.888 3.606 4.296 . 0 0 "[ . 1 .]" 2
120 1 17 GLU HA 2 18 VAL MG1 2.700 . 3.700 1.943 1.782 2.375 . 0 0 "[ . 1 .]" 2
121 1 17 GLU HA 1 20 CYS HB3 3.000 . 5.000 4.923 4.560 5.063 0.063 1 0 "[ . 1 .]" 2
122 1 17 GLU QG 2 18 VAL MG1 3.000 . 5.400 2.017 1.716 3.744 . 0 0 "[ . 1 .]" 2
123 1 18 ASN HA 1 19 TYR H 3.000 . 3.400 3.316 3.271 3.404 0.004 10 0 "[ . 1 .]" 2
124 1 18 ASN QB 1 19 TYR H 3.000 . 6.000 3.362 3.166 3.451 . 0 0 "[ . 1 .]" 2
125 1 19 TYR HA 1 20 CYS HB3 3.000 . 6.400 6.375 6.200 6.486 0.086 2 0 "[ . 1 .]" 2
126 1 19 TYR HA 2 15 LEU MD1 3.000 . 6.000 4.743 4.541 4.853 . 0 0 "[ . 1 .]" 2
127 1 19 TYR HA 2 15 LEU MD2 3.000 . 6.000 3.954 3.757 4.366 . 0 0 "[ . 1 .]" 2
128 1 19 TYR HB3 2 15 LEU MD1 3.000 . 4.400 2.421 2.117 2.644 . 0 0 "[ . 1 .]" 2
129 1 19 TYR HB2 2 15 LEU MD1 3.000 . 6.000 3.299 2.736 3.528 . 0 0 "[ . 1 .]" 2
130 1 19 TYR HB3 2 15 LEU MD2 3.000 . 4.400 2.155 1.895 3.055 . 0 0 "[ . 1 .]" 2
131 1 19 TYR HB2 2 15 LEU MD2 3.000 . 6.000 1.958 1.867 2.083 . 0 0 "[ . 1 .]" 2
132 1 19 TYR HB3 1 20 CYS H 3.000 . 5.000 4.082 3.802 4.423 . 0 0 "[ . 1 .]" 2
133 1 19 TYR HB2 1 20 CYS H 3.000 . 5.000 3.758 3.442 3.996 . 0 0 "[ . 1 .]" 2
134 1 19 TYR QD 2 15 LEU MD2 3.000 . 6.400 3.500 3.040 3.715 . 0 0 "[ . 1 .]" 2
135 1 19 TYR QD 2 15 LEU MD1 3.000 . 7.000 3.653 3.227 3.935 . 0 0 "[ . 1 .]" 2
136 1 19 TYR QE 2 15 LEU MD2 3.000 . 7.000 5.291 5.065 5.368 . 0 0 "[ . 1 .]" 2
137 1 19 TYR QE 2 15 LEU MD1 3.000 . 7.000 5.062 4.853 5.281 . 0 0 "[ . 1 .]" 2
138 1 19 TYR H 1 20 CYS HB3 3.000 . 5.400 5.508 5.450 5.553 0.153 13 0 "[ . 1 .]" 2
139 1 19 TYR H 2 15 LEU MD2 3.000 . 4.400 3.125 2.984 3.295 . 0 0 "[ . 1 .]" 2
140 1 19 TYR H 2 15 LEU MD1 3.000 . 6.000 4.961 4.827 5.043 . 0 0 "[ . 1 .]" 2
141 1 20 CYS HA 1 21 ASN H 2.200 . 2.700 2.760 2.726 2.794 0.094 14 0 "[ . 1 .]" 2
142 1 20 CYS HB3 1 21 ASN H 3.000 . 3.400 1.912 1.855 2.159 . 0 0 "[ . 1 .]" 2
143 1 20 CYS HB2 1 21 ASN H 2.300 . 3.400 3.092 2.593 3.433 0.033 4 0 "[ . 1 .]" 2
144 1 20 CYS HA 2 15 LEU MD2 3.000 . 6.000 3.146 2.771 3.820 . 0 0 "[ . 1 .]" 2
145 1 20 CYS HA 2 19 CYS HB3 3.000 . 5.000 4.703 3.906 5.194 0.194 4 0 "[ . 1 .]" 2
146 1 20 CYS HA 2 24 PHE HA 2.600 . 3.400 1.932 1.816 2.159 . 0 0 "[ . 1 .]" 2
147 1 20 CYS HA 2 24 PHE HB3 2.700 . 3.400 2.490 1.989 3.417 0.017 10 0 "[ . 1 .]" 2
148 1 20 CYS HA 2 24 PHE HB2 2.700 . 3.400 3.022 2.612 3.475 0.075 6 0 "[ . 1 .]" 2
149 1 20 CYS HB3 2 19 CYS HA 3.000 . 5.000 3.587 2.928 4.665 . 0 0 "[ . 1 .]" 2
150 1 20 CYS HB3 2 22 ARG QB 3.000 . 6.000 3.213 2.675 4.148 . 0 0 "[ . 1 .]" 2
151 1 20 CYS HB2 2 24 PHE QD 3.000 . 7.000 6.204 5.914 6.534 . 0 0 "[ . 1 .]" 2
152 1 20 CYS HA 2 25 PHE H 3.000 . 5.000 3.518 3.003 3.979 . 0 0 "[ . 1 .]" 2
153 1 20 CYS H 1 21 ASN H 3.000 . 5.000 4.361 4.303 4.423 . 0 0 "[ . 1 .]" 2
154 1 20 CYS H 1 20 CYS HB3 2.600 . 3.400 3.537 3.466 3.586 0.186 7 0 "[ . 1 .]" 2
155 1 20 CYS H 1 20 CYS HB2 3.000 . 5.000 2.425 2.221 2.655 . 0 0 "[ . 1 .]" 2
156 1 21 ASN HB2 1 21 ASN QD 3.000 . 4.400 2.760 2.252 3.387 . 0 0 "[ . 1 .]" 2
157 1 21 ASN H 1 21 ASN HB2 3.000 . 3.400 2.134 2.111 2.193 . 0 0 "[ . 1 .]" 2
158 1 21 ASN H 1 21 ASN HB3 1.800 . 3.400 3.435 3.417 3.463 0.063 7 0 "[ . 1 .]" 2
159 1 21 ASN HB3 2 22 ARG HA 3.000 . 5.400 5.370 5.045 5.439 0.039 7 0 "[ . 1 .]" 2
160 1 21 ASN HB2 2 23 GLY QA 3.000 . 6.000 3.571 2.749 4.057 . 0 0 "[ . 1 .]" 2
161 1 21 ASN H 2 24 PHE HA 3.000 . 5.000 2.784 2.299 3.413 . 0 0 "[ . 1 .]" 2
162 2 2 VAL HA 2 2 VAL QG 2.700 . 3.700 2.111 1.965 2.320 . 0 0 "[ . 1 .]" 2
163 2 2 VAL HA 2 3 ASN H 3.000 . 3.400 2.638 2.221 3.441 0.041 6 0 "[ . 1 .]" 2
164 2 2 VAL HB 2 3 ASN H 3.000 . 3.400 2.852 1.999 3.493 0.093 10 0 "[ . 1 .]" 2
165 2 2 VAL QG 2 3 ASN H 3.000 . 4.400 2.872 1.647 3.478 . 0 0 "[ . 1 .]" 2
166 2 3 ASN HA 2 4 GLN H 3.000 . 5.000 2.648 2.258 3.183 . 0 0 "[ . 1 .]" 2
167 2 4 GLN HA 2 4 GLN QG 3.000 . 4.400 2.711 1.991 3.380 . 0 0 "[ . 1 .]" 2
168 2 4 GLN QB 2 5 HIS H 3.000 . 4.400 2.568 1.842 3.781 . 0 0 "[ . 1 .]" 2
169 2 5 HIS HA 2 6 LEU H 3.000 . 3.400 2.274 2.148 2.664 . 0 0 "[ . 1 .]" 2
170 2 5 HIS HA 2 7 CYS H 3.000 . 6.000 5.548 4.817 6.017 0.017 7 0 "[ . 1 .]" 2
171 2 5 HIS HB3 2 6 LEU H 3.000 . 5.000 3.526 2.614 4.465 . 0 0 "[ . 1 .]" 2
172 2 5 HIS HB2 2 6 LEU H 3.000 . 5.000 4.104 3.526 4.527 . 0 0 "[ . 1 .]" 2
173 2 6 LEU HA 2 6 LEU HG 3.000 . 5.000 2.860 2.424 3.487 . 0 0 "[ . 1 .]" 2
174 2 6 LEU HA 2 6 LEU MD2 3.000 . 6.000 3.389 2.764 3.676 . 0 0 "[ . 1 .]" 2
175 2 6 LEU HA 2 6 LEU MD1 2.700 . 3.700 1.853 1.723 2.083 . 0 0 "[ . 1 .]" 2
176 2 6 LEU QB 2 6 LEU MD1 2.700 . 4.700 2.394 2.211 2.637 . 0 0 "[ . 1 .]" 2
177 2 6 LEU QB 2 6 LEU MD2 2.700 . 4.700 2.042 1.880 2.101 . 0 0 "[ . 1 .]" 2
178 2 6 LEU HA 2 7 CYS HB3 3.000 . 5.700 5.625 5.542 5.704 0.004 15 0 "[ . 1 .]" 2
179 2 6 LEU HA 2 10 ASP HB3 3.000 . 5.000 3.316 2.769 3.849 . 0 0 "[ . 1 .]" 2
180 2 6 LEU HA 2 10 ASP HB2 3.000 . 5.000 2.296 1.964 2.676 . 0 0 "[ . 1 .]" 2
181 2 6 LEU HA 2 11 LEU HB3 3.000 . 5.700 5.787 5.670 5.875 0.175 14 0 "[ . 1 .]" 2
182 2 6 LEU HA 2 11 LEU MD1 3.000 . 6.000 4.383 4.187 4.658 . 0 0 "[ . 1 .]" 2
183 2 6 LEU HA 2 11 LEU MD2 3.000 . 6.000 4.039 3.803 4.174 . 0 0 "[ . 1 .]" 2
184 2 6 LEU QB 2 7 CYS H 3.000 . 6.000 3.769 3.489 3.909 . 0 0 "[ . 1 .]" 2
185 2 6 LEU QB 2 11 LEU HA 3.000 . 4.400 3.476 2.917 3.830 . 0 0 "[ . 1 .]" 2
186 2 6 LEU QB 2 10 ASP HB2 3.000 . 6.000 4.356 4.060 4.662 . 0 0 "[ . 1 .]" 2
187 2 6 LEU HG 2 7 CYS H 3.000 . 5.000 4.178 3.552 5.071 0.071 12 0 "[ . 1 .]" 2
188 2 6 LEU MD1 2 7 CYS H 3.000 . 6.000 3.268 2.469 3.776 . 0 0 "[ . 1 .]" 2
189 2 6 LEU MD2 2 7 CYS H 3.000 . 6.000 4.916 4.548 5.162 . 0 0 "[ . 1 .]" 2
190 2 6 LEU MD1 2 10 ASP HA 3.000 . 5.000 3.702 3.529 3.885 . 0 0 "[ . 1 .]" 2
191 2 6 LEU MD1 2 10 ASP HB3 3.000 . 4.400 2.327 1.918 2.855 . 0 0 "[ . 1 .]" 2
192 2 6 LEU MD1 2 10 ASP HB2 3.000 . 4.400 2.434 1.994 2.853 . 0 0 "[ . 1 .]" 2
193 2 6 LEU MD2 2 10 ASP HB3 3.000 . 6.000 4.575 3.854 5.028 . 0 0 "[ . 1 .]" 2
194 2 6 LEU MD2 2 10 ASP HB2 3.000 . 6.000 4.558 3.953 5.045 . 0 0 "[ . 1 .]" 2
195 2 6 LEU H 2 7 CYS HB2 3.000 . 5.000 5.007 4.573 5.202 0.202 5 0 "[ . 1 .]" 2
196 2 6 LEU H 2 11 LEU MD1 3.000 . 6.000 4.632 4.360 4.947 . 0 0 "[ . 1 .]" 2
197 2 6 LEU H 2 11 LEU MD2 3.000 . 6.000 4.880 4.706 4.959 . 0 0 "[ . 1 .]" 2
198 2 6 LEU MD1 2 11 LEU HA 3.000 . 4.400 2.859 1.725 3.593 . 0 0 "[ . 1 .]" 2
199 2 6 LEU MD2 2 11 LEU HA 3.000 . 4.400 3.046 2.201 3.793 . 0 0 "[ . 1 .]" 2
200 2 6 LEU HA 2 7 CYS H 2.700 . 2.700 2.202 2.162 2.242 . 0 0 "[ . 1 .]" 2
201 2 7 CYS HA 2 11 LEU HB2 3.000 . 5.000 3.346 3.014 3.568 . 0 0 "[ . 1 .]" 2
202 2 7 CYS HA 2 11 LEU HB3 3.000 . 4.700 4.732 4.422 4.955 0.255 5 0 "[ . 1 .]" 2
203 2 7 CYS HA 2 11 LEU MD1 3.000 . 6.000 2.224 2.032 2.729 . 0 0 "[ . 1 .]" 2
204 2 7 CYS HA 2 11 LEU MD2 3.000 . 6.000 4.562 4.266 4.840 . 0 0 "[ . 1 .]" 2
205 2 7 CYS H 2 10 ASP HB3 3.000 . 5.000 3.811 3.496 4.327 . 0 0 "[ . 1 .]" 2
206 2 7 CYS H 2 11 LEU MD1 3.000 . 6.000 3.954 3.787 4.142 . 0 0 "[ . 1 .]" 2
207 2 7 CYS H 2 11 LEU MD2 3.000 . 6.000 4.692 4.183 4.938 . 0 0 "[ . 1 .]" 2
208 2 8 GLY QA 2 9 SER H 3.000 . 6.000 2.448 2.241 2.589 . 0 0 "[ . 1 .]" 2
209 2 9 SER HA 2 12 VAL HB 3.000 . 3.400 3.146 2.238 3.436 0.036 5 0 "[ . 1 .]" 2
210 2 9 SER HA 2 12 VAL H 3.000 . 5.000 3.667 3.001 4.029 . 0 0 "[ . 1 .]" 2
211 2 9 SER QB 2 10 ASP H 3.000 . 4.400 2.408 1.889 3.123 . 0 0 "[ . 1 .]" 2
212 2 10 ASP HA 2 13 GLU H 3.000 . 3.700 3.593 3.292 3.751 0.051 7 0 "[ . 1 .]" 2
213 2 10 ASP HA 2 13 GLU QG 3.000 . 6.000 2.893 2.223 3.325 . 0 0 "[ . 1 .]" 2
214 2 10 ASP HA 2 13 GLU QB 3.000 . 4.400 3.086 2.793 3.339 . 0 0 "[ . 1 .]" 2
215 2 10 ASP HA 2 11 LEU H 3.000 . 5.000 3.487 3.427 3.527 . 0 0 "[ . 1 .]" 2
216 2 10 ASP HA 2 12 VAL H 3.000 . 4.000 3.994 3.760 4.049 0.049 2 0 "[ . 1 .]" 2
217 2 10 ASP HB2 2 11 LEU HB3 3.000 . 6.000 5.921 5.760 6.014 0.014 2 0 "[ . 1 .]" 2
218 2 10 ASP HB2 2 11 LEU H 3.000 . 6.000 3.007 2.942 3.195 . 0 0 "[ . 1 .]" 2
219 2 10 ASP HB2 2 14 ALA MB 3.000 . 6.000 4.779 4.652 4.901 . 0 0 "[ . 1 .]" 2
220 2 11 LEU HB3 2 11 LEU MD1 2.700 . 3.700 2.376 2.309 2.458 . 0 0 "[ . 1 .]" 2
221 2 11 LEU HB2 2 11 LEU MD1 2.700 . 3.700 2.307 2.223 2.373 . 0 0 "[ . 1 .]" 2
222 2 11 LEU HB3 2 11 LEU MD2 2.700 . 3.700 2.303 2.212 2.374 . 0 0 "[ . 1 .]" 2
223 2 11 LEU HB2 2 11 LEU MD2 2.700 . 3.700 3.171 3.160 3.189 . 0 0 "[ . 1 .]" 2
224 2 11 LEU HA 2 14 ALA MB 2.700 . 3.700 2.796 2.599 2.968 . 0 0 "[ . 1 .]" 2
225 2 11 LEU HA 2 12 VAL H 3.000 . 5.000 3.478 3.454 3.508 . 0 0 "[ . 1 .]" 2
226 2 11 LEU HA 2 14 ALA H 3.000 . 5.000 3.689 3.387 3.926 . 0 0 "[ . 1 .]" 2
227 2 11 LEU HA 2 15 LEU MD1 3.000 . 6.000 4.051 3.813 4.297 . 0 0 "[ . 1 .]" 2
228 2 11 LEU HB3 2 12 VAL H 3.000 . 5.000 3.477 3.314 3.565 . 0 0 "[ . 1 .]" 2
229 2 11 LEU HB2 2 12 VAL H 3.000 . 5.000 3.191 3.004 3.324 . 0 0 "[ . 1 .]" 2
230 2 11 LEU HG 2 12 VAL H 3.000 . 5.000 4.927 4.825 5.001 0.001 6 0 "[ . 1 .]" 2
231 2 11 LEU HB2 2 12 VAL HA 3.000 . 5.000 4.929 4.858 5.000 . 0 0 "[ . 1 .]" 2
232 2 11 LEU HB3 2 12 VAL HA 3.000 . 5.000 4.075 4.034 4.112 . 0 0 "[ . 1 .]" 2
233 2 11 LEU HB3 2 15 LEU MD1 3.000 . 6.000 2.613 2.383 2.825 . 0 0 "[ . 1 .]" 2
234 2 11 LEU HB2 2 15 LEU MD1 3.000 . 5.000 4.047 3.927 4.173 . 0 0 "[ . 1 .]" 2
235 2 11 LEU MD1 2 15 LEU MD1 3.000 . 7.000 3.741 3.397 3.918 . 0 0 "[ . 1 .]" 2
236 2 11 LEU MD2 2 15 LEU MD1 3.000 . 7.000 2.998 2.623 3.279 . 0 0 "[ . 1 .]" 2
237 2 11 LEU MD1 2 12 VAL HA 3.000 . 7.000 5.804 5.759 5.858 . 0 0 "[ . 1 .]" 2
238 2 11 LEU MD2 2 12 VAL HA 3.000 . 6.000 4.864 4.779 4.949 . 0 0 "[ . 1 .]" 2
239 2 11 LEU H 2 12 VAL HB 3.000 . 5.000 4.388 4.157 4.573 . 0 0 "[ . 1 .]" 2
240 2 12 VAL HA 2 12 VAL QG 2.700 . 3.700 2.012 1.881 2.119 . 0 0 "[ . 1 .]" 2
241 2 12 VAL HA 2 13 GLU H 3.000 . 3.400 3.534 3.500 3.549 0.149 3 0 "[ . 1 .]" 2
242 2 12 VAL HA 2 15 LEU H 3.000 . 3.400 3.274 3.123 3.360 . 0 0 "[ . 1 .]" 2
243 2 12 VAL HA 2 15 LEU HB3 3.000 . 3.400 3.305 3.134 3.482 0.082 7 0 "[ . 1 .]" 2
244 2 12 VAL HA 2 15 LEU HG 3.000 . 5.000 4.023 3.766 4.202 . 0 0 "[ . 1 .]" 2
245 2 12 VAL HA 2 15 LEU MD2 3.000 . 6.000 4.416 4.194 4.589 . 0 0 "[ . 1 .]" 2
246 2 12 VAL HA 2 15 LEU MD1 2.700 . 3.700 2.277 2.013 2.703 . 0 0 "[ . 1 .]" 2
247 2 12 VAL HB 2 26 TYR QE 3.000 . 7.000 4.992 3.773 5.789 . 0 0 "[ . 1 .]" 2
248 2 12 VAL QG 2 13 GLU QG 2.700 . 4.700 2.354 1.860 2.747 . 0 0 "[ . 1 .]" 2
249 2 12 VAL QG 2 15 LEU MD1 3.000 . 5.400 2.788 2.505 3.014 . 0 0 "[ . 1 .]" 2
250 2 12 VAL QG 2 24 PHE QD 3.000 . 8.000 3.343 2.459 3.841 . 0 0 "[ . 1 .]" 2
251 2 12 VAL QG 2 24 PHE QE 3.000 . 6.400 2.480 2.042 2.952 . 0 0 "[ . 1 .]" 2
252 2 12 VAL QG 2 26 TYR QD 3.000 . 6.400 3.002 1.987 3.598 . 0 0 "[ . 1 .]" 2
253 2 12 VAL QG 2 26 TYR QE 3.000 . 6.400 3.141 2.006 4.264 . 0 0 "[ . 1 .]" 2
254 2 13 GLU HA 2 13 GLU QG 3.000 . 4.400 2.443 2.329 2.602 . 0 0 "[ . 1 .]" 2
255 2 13 GLU HA 2 16 TYR QB 2.700 . 3.700 2.864 2.549 3.002 . 0 0 "[ . 1 .]" 2
256 2 13 GLU HA 2 16 TYR QD 3.000 . 5.400 3.455 2.951 4.127 . 0 0 "[ . 1 .]" 2
257 2 13 GLU HA 2 16 TYR QE 3.000 . 7.000 5.493 5.043 5.986 . 0 0 "[ . 1 .]" 2
258 2 13 GLU QB 2 14 ALA H 3.000 . 4.400 2.550 2.280 2.822 . 0 0 "[ . 1 .]" 2
259 2 14 ALA HA 2 16 TYR H 3.000 . 5.000 4.325 3.768 4.846 . 0 0 "[ . 1 .]" 2
260 2 14 ALA HA 2 17 LEU QB 3.000 . 4.400 2.260 2.178 2.355 . 0 0 "[ . 1 .]" 2
261 2 14 ALA HA 2 17 LEU HG 3.000 . 5.000 5.064 5.020 5.141 0.141 5 0 "[ . 1 .]" 2
262 2 14 ALA HA 2 17 LEU QD 3.000 . 4.400 3.214 3.103 3.317 . 0 0 "[ . 1 .]" 2
263 2 15 LEU HA 2 15 LEU HG 3.000 . 3.400 2.309 2.186 2.441 . 0 0 "[ . 1 .]" 2
264 2 15 LEU HA 2 15 LEU MD1 3.000 . 4.400 3.690 3.650 3.715 . 0 0 "[ . 1 .]" 2
265 2 15 LEU HA 2 15 LEU MD2 2.700 . 3.700 2.166 1.908 2.371 . 0 0 "[ . 1 .]" 2
266 2 15 LEU HB3 2 15 LEU MD1 2.700 . 3.700 2.541 2.428 2.611 . 0 0 "[ . 1 .]" 2
267 2 15 LEU HB3 2 15 LEU MD2 3.000 . 4.400 2.223 2.045 2.318 . 0 0 "[ . 1 .]" 2
268 2 15 LEU HA 2 16 TYR H 3.000 . 5.000 3.530 3.473 3.561 . 0 0 "[ . 1 .]" 2
269 2 15 LEU HA 2 18 VAL HB 2.700 . 2.700 1.972 1.844 2.192 . 0 0 "[ . 1 .]" 2
270 2 15 LEU HA 2 18 VAL MG1 2.700 . 4.400 2.601 2.534 2.664 . 0 0 "[ . 1 .]" 2
271 2 15 LEU HA 2 18 VAL MG2 2.700 . 4.400 3.186 2.977 3.486 . 0 0 "[ . 1 .]" 2
272 2 15 LEU HA 2 19 CYS H 3.000 . 5.000 3.340 3.174 3.493 . 0 0 "[ . 1 .]" 2
273 2 15 LEU HG 2 16 TYR H 3.000 . 6.000 4.762 4.636 4.921 . 0 0 "[ . 1 .]" 2
274 2 15 LEU HG 2 18 VAL H 3.000 . 6.000 5.549 5.360 5.737 . 0 0 "[ . 1 .]" 2
275 2 15 LEU HB3 2 24 PHE QD 3.000 . 7.000 3.214 2.153 3.982 . 0 0 "[ . 1 .]" 2
276 2 15 LEU HB3 2 24 PHE QE 3.000 . 7.000 4.583 3.456 5.289 . 0 0 "[ . 1 .]" 2
277 2 15 LEU MD1 2 16 TYR H 3.000 . 6.000 4.526 4.230 4.899 . 0 0 "[ . 1 .]" 2
278 2 15 LEU MD2 2 16 TYR H 3.000 . 6.000 4.377 4.173 4.568 . 0 0 "[ . 1 .]" 2
279 2 15 LEU MD2 2 18 VAL H 3.000 . 6.000 4.642 4.544 4.744 . 0 0 "[ . 1 .]" 2
280 2 15 LEU MD2 2 18 VAL HB 3.000 . 4.400 3.335 3.188 3.479 . 0 0 "[ . 1 .]" 2
281 2 15 LEU MD2 2 18 VAL MG1 3.000 . 7.000 2.301 2.177 2.403 . 0 0 "[ . 1 .]" 2
282 2 15 LEU MD2 2 18 VAL MG2 3.000 . 7.000 3.878 3.743 3.985 . 0 0 "[ . 1 .]" 2
283 2 15 LEU MD1 2 19 CYS H 3.000 . 7.000 5.780 5.641 5.867 . 0 0 "[ . 1 .]" 2
284 2 15 LEU MD2 2 19 CYS H 3.000 . 6.000 3.601 3.395 3.719 . 0 0 "[ . 1 .]" 2
285 2 15 LEU MD1 2 24 PHE QD 3.000 . 6.400 3.557 2.644 3.949 . 0 0 "[ . 1 .]" 2
286 2 15 LEU MD2 2 24 PHE QD 3.000 . 6.400 3.880 3.004 4.372 . 0 0 "[ . 1 .]" 2
287 2 15 LEU MD1 2 24 PHE QE 3.000 . 8.000 4.585 3.829 5.288 . 0 0 "[ . 1 .]" 2
288 2 15 LEU MD2 2 24 PHE QE 3.000 . 8.000 5.451 4.731 5.928 . 0 0 "[ . 1 .]" 2
289 2 15 LEU MD1 2 24 PHE HB3 3.000 . 4.400 3.444 3.234 3.600 . 0 0 "[ . 1 .]" 2
290 2 15 LEU MD2 2 24 PHE HB3 3.000 . 4.400 2.707 2.515 3.001 . 0 0 "[ . 1 .]" 2
291 2 15 LEU MD1 2 24 PHE HB2 2.700 . 4.400 3.181 2.772 3.506 . 0 0 "[ . 1 .]" 2
292 2 15 LEU MD2 2 24 PHE HB2 2.700 . 4.400 3.244 2.830 3.412 . 0 0 "[ . 1 .]" 2
293 2 15 LEU MD1 2 25 PHE H 3.000 . 6.000 4.364 3.867 4.896 . 0 0 "[ . 1 .]" 2
294 2 15 LEU MD2 2 25 PHE H 3.000 . 6.000 4.499 4.168 4.802 . 0 0 "[ . 1 .]" 2
295 2 15 LEU MD1 2 26 TYR QE 3.000 . 8.000 5.431 4.663 5.980 . 0 0 "[ . 1 .]" 2
296 2 15 LEU H 2 17 LEU QB 3.000 . 6.000 4.720 4.585 4.858 . 0 0 "[ . 1 .]" 2
297 2 15 LEU H 2 18 VAL MG1 3.000 . 6.000 4.955 4.928 4.985 . 0 0 "[ . 1 .]" 2
298 2 15 LEU H 2 18 VAL MG2 3.000 . 6.000 4.566 4.332 4.896 . 0 0 "[ . 1 .]" 2
299 2 16 TYR HA 2 19 CYS HB2 3.000 . 5.000 2.196 2.114 2.350 . 0 0 "[ . 1 .]" 2
300 2 16 TYR HA 2 19 CYS HB3 3.000 . 3.700 3.809 3.728 3.888 0.188 14 0 "[ . 1 .]" 2
301 2 16 TYR HA 2 19 CYS H 3.000 . 5.000 3.155 2.958 3.324 . 0 0 "[ . 1 .]" 2
302 2 16 TYR HA 2 20 GLY H 3.000 . 5.000 4.040 3.618 5.023 0.023 14 0 "[ . 1 .]" 2
303 2 16 TYR HA 2 17 LEU H 3.000 . 5.000 3.541 3.512 3.566 . 0 0 "[ . 1 .]" 2
304 2 16 TYR HA 2 24 PHE QD 3.000 . 7.000 3.850 3.122 5.063 . 0 0 "[ . 1 .]" 2
305 2 16 TYR HA 2 24 PHE QE 3.000 . 7.000 4.569 3.916 5.828 . 0 0 "[ . 1 .]" 2
306 2 16 TYR QB 2 17 LEU H 3.000 . 4.400 2.839 2.737 2.991 . 0 0 "[ . 1 .]" 2
307 2 16 TYR QB 2 18 VAL H 3.000 . 6.000 4.497 4.414 4.608 . 0 0 "[ . 1 .]" 2
308 2 16 TYR QD 2 17 LEU QB 3.000 . 8.000 3.439 2.908 4.583 . 0 0 "[ . 1 .]" 2
309 2 16 TYR QD 2 17 LEU QD 3.000 . 6.400 2.945 2.352 3.646 . 0 0 "[ . 1 .]" 2
310 2 16 TYR QE 2 17 LEU QD 3.000 . 6.400 2.688 2.156 3.746 . 0 0 "[ . 1 .]" 2
311 2 16 TYR H 2 17 LEU QB 3.000 . 6.000 4.299 4.004 4.566 . 0 0 "[ . 1 .]" 2
312 2 16 TYR H 2 18 VAL MG1 3.000 . 6.000 4.964 4.898 5.028 . 0 0 "[ . 1 .]" 2
313 2 16 TYR H 2 18 VAL MG2 3.000 . 6.400 5.355 5.268 5.424 . 0 0 "[ . 1 .]" 2
314 2 17 LEU HA 2 17 LEU HG 3.000 . 3.400 2.271 2.011 2.543 . 0 0 "[ . 1 .]" 2
315 2 17 LEU HA 2 17 LEU QD 3.000 . 4.400 2.388 1.891 2.785 . 0 0 "[ . 1 .]" 2
316 2 17 LEU HA 2 18 VAL H 3.000 . 3.400 3.423 3.408 3.439 0.039 4 0 "[ . 1 .]" 2
317 2 17 LEU QB 2 18 VAL H 3.000 . 4.400 2.758 2.653 2.851 . 0 0 "[ . 1 .]" 2
318 2 17 LEU H 2 18 VAL MG1 3.000 . 6.000 5.098 5.064 5.136 . 0 0 "[ . 1 .]" 2
319 2 18 VAL HA 2 18 VAL MG1 2.700 . 3.700 2.783 2.757 2.819 . 0 0 "[ . 1 .]" 2
320 2 18 VAL HA 2 18 VAL MG2 2.700 . 3.700 2.000 1.901 2.150 . 0 0 "[ . 1 .]" 2
321 2 18 VAL HA 2 19 CYS H 3.000 . 3.400 3.507 3.480 3.530 0.130 8 0 "[ . 1 .]" 2
322 2 18 VAL HB 2 19 CYS H 3.000 . 3.400 2.526 2.441 2.585 . 0 0 "[ . 1 .]" 2
323 2 18 VAL MG1 2 19 CYS HB2 3.000 . 6.000 4.031 3.611 4.334 . 0 0 "[ . 1 .]" 2
324 2 18 VAL MG1 2 19 CYS H 3.000 . 6.000 2.175 2.059 2.278 . 0 0 "[ . 1 .]" 2
325 2 18 VAL MG2 2 19 CYS H 3.000 . 4.400 3.878 3.845 3.910 . 0 0 "[ . 1 .]" 2
326 2 18 VAL MG2 2 19 CYS HA 3.000 . 6.400 5.226 5.188 5.258 . 0 0 "[ . 1 .]" 2
327 2 18 VAL MG1 2 19 CYS HA 3.000 . 4.400 2.909 2.811 3.064 . 0 0 "[ . 1 .]" 2
328 2 18 VAL MG1 2 20 GLY H 3.000 . 6.000 4.071 3.901 4.132 . 0 0 "[ . 1 .]" 2
329 2 18 VAL MG2 2 20 GLY H 3.000 . 6.000 5.050 5.021 5.099 . 0 0 "[ . 1 .]" 2
330 2 19 CYS HA 2 22 ARG QB 3.000 . 6.000 3.590 2.526 5.044 . 0 0 "[ . 1 .]" 2
331 2 19 CYS HA 2 20 GLY H 3.000 . 5.000 3.323 2.772 3.488 . 0 0 "[ . 1 .]" 2
332 2 19 CYS HB3 2 24 PHE QD 3.000 . 7.000 4.693 3.910 5.456 . 0 0 "[ . 1 .]" 2
333 2 19 CYS HB2 2 20 GLY H 3.000 . 5.000 3.245 2.767 4.300 . 0 0 "[ . 1 .]" 2
334 2 19 CYS H 2 20 GLY HA3 3.000 . 5.400 5.315 5.220 5.422 0.022 13 0 "[ . 1 .]" 2
335 2 19 CYS H 2 20 GLY HA2 3.000 . 5.000 5.027 4.813 5.109 0.109 11 0 "[ . 1 .]" 2
336 2 20 GLY HA3 2 21 GLU H 3.000 . 5.000 3.036 2.239 3.585 . 0 0 "[ . 1 .]" 2
337 2 20 GLY HA3 2 22 ARG H 3.000 . 5.000 4.152 3.754 5.026 0.026 14 0 "[ . 1 .]" 2
338 2 20 GLY HA2 2 22 ARG H 3.000 . 5.000 4.534 3.492 5.044 0.044 6 0 "[ . 1 .]" 2
339 2 21 GLU QG 2 22 ARG H 3.000 . 4.400 3.455 1.991 4.078 . 0 0 "[ . 1 .]" 2
340 2 22 ARG HA 2 22 ARG QD 3.000 . 6.000 3.754 2.616 4.539 . 0 0 "[ . 1 .]" 2
341 2 22 ARG HA 2 22 ARG QG 2.700 . 3.700 2.505 1.945 3.311 . 0 0 "[ . 1 .]" 2
342 2 22 ARG QB 2 22 ARG QD 2.700 . 4.700 2.109 1.904 2.425 . 0 0 "[ . 1 .]" 2
343 2 22 ARG HA 2 23 GLY H 3.000 . 3.400 2.832 2.235 3.499 0.099 10 0 "[ . 1 .]" 2
344 2 22 ARG QB 2 23 GLY H 3.000 . 4.400 2.445 1.842 3.166 . 0 0 "[ . 1 .]" 2
345 2 22 ARG QG 2 23 GLY H 3.000 . 6.000 3.719 2.794 4.533 . 0 0 "[ . 1 .]" 2
346 2 22 ARG H 2 23 GLY QA 3.000 . 6.000 4.826 4.273 5.228 . 0 0 "[ . 1 .]" 2
347 2 23 GLY QA 2 24 PHE H 3.000 . 4.400 2.288 2.202 2.361 . 0 0 "[ . 1 .]" 2
348 2 23 GLY QA 2 24 PHE QD 3.000 . 8.000 3.407 2.571 4.155 . 0 0 "[ . 1 .]" 2
349 2 24 PHE HA 2 25 PHE H 2.700 . 2.700 2.693 2.599 2.773 0.073 13 0 "[ . 1 .]" 2
350 2 24 PHE HB3 2 25 PHE H 3.000 . 3.400 3.416 3.302 3.461 0.061 11 0 "[ . 1 .]" 2
351 2 24 PHE HB2 2 25 PHE H 3.000 . 3.400 1.926 1.866 2.033 . 0 0 "[ . 1 .]" 2
352 2 25 PHE HA 2 26 TYR H 3.000 . 3.400 2.662 2.197 3.546 0.146 8 0 "[ . 1 .]" 2
353 2 26 TYR HA 2 27 THR H 3.000 . 5.000 2.970 2.185 3.601 . 0 0 "[ . 1 .]" 2
354 2 26 TYR QB 2 27 THR H 3.000 . 6.000 3.085 2.125 4.051 . 0 0 "[ . 1 .]" 2
355 2 25 PHE QB 2 26 TYR H 3.000 . 6.000 3.510 2.272 4.078 . 0 0 "[ . 1 .]" 2
356 2 27 THR HA 2 28 LYS H 3.000 . 3.400 2.691 2.211 3.435 0.035 13 0 "[ . 1 .]" 2
357 2 27 THR HB 2 28 LYS H 3.000 . 5.000 3.455 1.974 4.607 . 0 0 "[ . 1 .]" 2
358 2 27 THR HG1 2 28 LYS H 3.000 . 4.400 2.565 1.862 3.408 . 0 0 "[ . 1 .]" 2
359 2 28 LYS HA 2 28 LYS QG 3.000 . 4.400 3.188 2.336 3.570 . 0 0 "[ . 1 .]" 2
360 2 28 LYS HA 2 28 LYS QD 3.000 . 6.000 2.985 2.165 3.807 . 0 0 "[ . 1 .]" 2
361 2 28 LYS HA 2 29 PRO QD 2.700 . 3.700 2.153 1.846 3.427 . 0 0 "[ . 1 .]" 2
362 2 28 LYS QB 2 28 LYS QD 3.000 . 7.000 2.874 2.588 2.978 . 0 0 "[ . 1 .]" 2
363 2 29 PRO HA 2 29 PRO QD 3.000 . 6.000 3.498 3.481 3.521 . 0 0 "[ . 1 .]" 2
364 2 29 PRO QB 2 29 PRO QD 3.000 . 5.400 2.976 2.962 2.995 . 0 0 "[ . 1 .]" 2
365 2 29 PRO HA 2 30 THR H 2.700 . 2.700 2.444 2.211 2.728 0.028 14 0 "[ . 1 .]" 2
366 2 29 PRO QB 2 30 THR H 2.700 . 3.700 2.705 1.976 3.360 . 0 0 "[ . 1 .]" 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 288
_Distance_constraint_stats_list.Viol_total 1365.636
_Distance_constraint_stats_list.Viol_max 1.053
_Distance_constraint_stats_list.Viol_rms 0.2534
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1897
_Distance_constraint_stats_list.Viol_average_violations_only 0.3161
_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 12 SER 5.339 0.497 15 0 "[ . 1 .]"
1 13 LEU 1.935 0.421 2 0 "[ . 1 .]"
1 14 TYR 7.649 0.723 9 5 "[* *-. *+1 .]"
1 15 GLN 6.935 0.695 3 3 "[ + - * 1 .]"
1 16 LEU 6.743 0.497 15 0 "[ . 1 .]"
1 17 GLU 9.720 0.723 9 5 "[* *-. *+1 .]"
1 18 ASN 4.630 0.695 3 3 "[ + - * 1 .]"
1 19 TYR 3.709 0.396 7 0 "[ . 1 .]"
1 20 CYS 0.136 0.035 10 0 "[ . 1 .]"
2 7 CYS 10.486 0.904 4 9 "[ **+* -*1 ***.]"
2 8 GLY 9.632 0.719 8 8 "[* *-.* +*1 **.]"
2 10 ASP 1.519 0.432 14 0 "[ . 1 .]"
2 11 LEU 15.781 0.904 4 9 "[ **+* -*1 ***.]"
2 12 VAL 15.079 0.719 8 9 "[* *-.* +*1 ***]"
2 13 GLU 1.738 0.269 13 0 "[ . 1 .]"
2 14 ALA 14.723 0.784 9 15 [*-******+******]
2 15 LEU 25.211 1.053 14 15 [*********-***+*]
2 16 TYR 5.855 0.558 3 2 "[ + . 1 -]"
2 17 LEU 1.738 0.269 13 0 "[ . 1 .]"
2 18 VAL 13.204 0.784 9 15 [*-******+******]
2 19 CYS 20.324 1.053 14 15 [*********-***+*]
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 2.234 1.972 2.448 0.328 5 0 "[ . 1 .]" 3
2 1 12 SER O 1 15 GLN N . 2.700 3.300 2.672 2.464 2.818 0.236 5 0 "[ . 1 .]" 3
3 1 12 SER O 1 16 LEU H . 2.300 2.600 2.098 1.803 2.256 0.497 15 0 "[ . 1 .]" 3
4 1 12 SER O 1 16 LEU N . 2.700 3.300 3.028 2.747 3.178 . 0 0 "[ . 1 .]" 3
5 1 13 LEU O 1 17 GLU H . 2.300 2.600 2.227 1.879 2.506 0.421 2 0 "[ . 1 .]" 3
6 1 13 LEU O 1 17 GLU N . 2.700 3.300 2.973 2.690 3.202 0.010 2 0 "[ . 1 .]" 3
7 1 14 TYR O 1 17 GLU H . 2.300 2.600 1.888 1.577 2.182 0.723 9 5 "[* *-. *+1 .]" 3
8 1 14 TYR O 1 17 GLU N . 2.700 3.300 2.657 2.429 2.967 0.271 9 0 "[ . 1 .]" 3
9 1 15 GLN O 1 18 ASN H . 2.300 2.600 2.068 1.605 2.518 0.695 3 3 "[ + - * 1 .]" 3
10 1 15 GLN O 1 18 ASN N . 2.700 3.300 2.806 2.457 3.170 0.243 3 0 "[ . 1 .]" 3
11 1 16 LEU O 1 19 TYR H . 2.300 2.600 2.054 1.904 2.317 0.396 7 0 "[ . 1 .]" 3
12 1 16 LEU O 1 19 TYR N . 2.700 3.300 2.969 2.821 3.220 . 0 0 "[ . 1 .]" 3
13 1 17 GLU O 1 20 CYS H . 2.300 2.600 2.420 2.297 2.603 0.003 4 0 "[ . 1 .]" 3
14 1 17 GLU O 1 20 CYS N . 2.700 3.300 3.299 3.215 3.335 0.035 10 0 "[ . 1 .]" 3
15 2 7 CYS O 2 11 LEU H . 2.300 2.600 1.849 1.396 2.441 0.904 4 9 "[ **+* -*1 ***.]" 3
16 2 7 CYS O 2 11 LEU N . 2.700 3.300 2.792 2.357 3.385 0.343 4 0 "[ . 1 .]" 3
17 2 8 GLY O 2 11 LEU H . 2.300 2.600 2.587 2.384 2.676 0.076 13 0 "[ . 1 .]" 3
18 2 8 GLY O 2 11 LEU N . 2.700 3.300 3.075 2.893 3.312 0.012 15 0 "[ . 1 .]" 3
19 2 8 GLY O 2 12 VAL H . 2.300 2.600 1.829 1.581 2.442 0.719 8 8 "[* *-.* +*1 **.]" 3
20 2 8 GLY O 2 12 VAL N . 2.700 3.300 2.599 2.434 3.115 0.266 8 0 "[ . 1 .]" 3
21 2 10 ASP O 2 14 ALA H . 2.300 2.600 2.236 1.868 2.522 0.432 14 0 "[ . 1 .]" 3
22 2 10 ASP O 2 14 ALA N . 2.700 3.300 3.132 2.808 3.330 0.030 15 0 "[ . 1 .]" 3
23 2 11 LEU O 2 15 LEU H . 2.300 2.600 1.992 1.819 2.206 0.481 11 0 "[ . 1 .]" 3
24 2 11 LEU O 2 15 LEU N . 2.700 3.300 2.770 2.618 2.971 0.082 11 0 "[ . 1 .]" 3
25 2 12 VAL O 2 16 TYR H . 2.300 2.600 1.915 1.742 2.148 0.558 3 2 "[ + . 1 -]" 3
26 2 12 VAL O 2 16 TYR N . 2.700 3.300 2.815 2.628 3.036 0.072 3 0 "[ . 1 .]" 3
27 2 13 GLU O 2 17 LEU H . 2.300 2.600 2.196 2.031 2.414 0.269 13 0 "[ . 1 .]" 3
28 2 13 GLU O 2 17 LEU N . 2.700 3.300 3.080 2.927 3.267 . 0 0 "[ . 1 .]" 3
29 2 14 ALA O 2 18 VAL H . 2.300 2.600 1.667 1.516 1.785 0.784 9 15 [*-******+******] 3
30 2 14 ALA O 2 18 VAL N . 2.700 3.300 2.452 2.409 2.528 0.291 9 0 "[ . 1 .]" 3
31 2 15 LEU O 2 19 CYS H . 2.300 2.600 1.351 1.247 1.517 1.053 14 15 [*********-***+*] 3
32 2 15 LEU O 2 19 CYS N . 2.700 3.300 2.294 2.217 2.404 0.483 14 0 "[ . 1 .]" 3
stop_
save_
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