NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
544882 |
2lg4   |
17792 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lg4
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 43
_Distance_constraint_stats_list.Viol_count 90
_Distance_constraint_stats_list.Viol_total 402.251
_Distance_constraint_stats_list.Viol_max 0.425
_Distance_constraint_stats_list.Viol_rms 0.0792
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0234
_Distance_constraint_stats_list.Viol_average_violations_only 0.2235
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 CYS 0.043 0.022 12 0 "[ . 1 . 2]"
1 4 SER 2.406 0.264 10 0 "[ . 1 . 2]"
1 5 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 HIS 5.564 0.425 1 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 HIS 0.677 0.130 17 0 "[ . 1 . 2]"
1 11 ILE 5.564 0.425 1 0 "[ . 1 . 2]"
1 13 GLU 0.677 0.130 17 0 "[ . 1 . 2]"
1 14 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 4.042 0.247 12 0 "[ . 1 . 2]"
1 20 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ARG 7.381 0.425 11 0 "[ . 1 . 2]"
1 32 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LYS 0.043 0.022 12 0 "[ . 1 . 2]"
1 35 LYS 2.406 0.264 10 0 "[ . 1 . 2]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 CYS 11.423 0.425 11 0 "[ . 1 . 2]"
1 39 LEU 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 3 CYS HA 1 34 LYS HB2 . 3.000 . 3.160 2.978 3.655 0.022 12 0 "[ . 1 . 2]" 1
2 1 3 CYS HA 1 34 LYS HB3 . 3.000 . 3.821 3.703 4.362 . 0 0 "[ . 1 . 2]" 1
3 1 4 SER HA 1 34 LYS HB2 . 3.000 . 4.228 3.466 4.563 . 0 0 "[ . 1 . 2]" 1
4 1 4 SER HA 1 35 LYS HB3 . 3.000 3.830 3.325 2.983 3.738 0.017 16 0 "[ . 1 . 2]" 1
5 1 4 SER HA 1 35 LYS QD . 3.000 3.990 3.147 2.736 3.642 0.264 10 0 "[ . 1 . 2]" 1
6 1 5 ASP HB2 1 35 LYS QD . 3.000 . 5.347 3.828 6.443 . 0 0 "[ . 1 . 2]" 1
7 1 5 ASP HB2 1 35 LYS H . 3.000 . 5.479 4.559 5.695 . 0 0 "[ . 1 . 2]" 1
8 1 5 ASP HB2 1 36 THR H . 3.000 . 5.334 4.485 5.458 . 0 0 "[ . 1 . 2]" 1
9 1 5 ASP HB3 1 35 LYS QD . 3.000 . 5.638 4.443 6.765 . 0 0 "[ . 1 . 2]" 1
10 1 6 ARG HD2 1 32 ASN HA . 3.000 . 4.158 4.005 4.316 . 0 0 "[ . 1 . 2]" 1
11 1 6 ARG HD2 1 34 LYS HG3 . 3.000 . 3.645 3.421 3.746 . 0 0 "[ . 1 . 2]" 1
12 1 8 HIS HA 1 8 HIS HD2 . 3.000 . 3.800 3.033 4.522 . 0 0 "[ . 1 . 2]" 1
13 1 8 HIS HB2 1 11 ILE HG12 . 3.000 . 2.722 2.575 2.880 0.425 1 0 "[ . 1 . 2]" 1
14 1 8 HIS HB3 1 11 ILE HB . 3.000 . 5.037 4.927 5.344 . 0 0 "[ . 1 . 2]" 1
15 1 8 HIS H 1 11 ILE HG12 . 3.000 . 4.126 3.784 4.363 . 0 0 "[ . 1 . 2]" 1
16 1 9 GLY H 1 11 ILE HB . 3.000 . 3.157 3.007 3.281 . 0 0 "[ . 1 . 2]" 1
17 1 9 GLY H 1 11 ILE HG13 . 3.000 . 3.740 3.623 3.857 . 0 0 "[ . 1 . 2]" 1
18 1 9 GLY H 1 11 ILE HG12 . 3.000 . 4.062 3.673 4.297 . 0 0 "[ . 1 . 2]" 1
19 1 10 HIS HA 1 10 HIS HD2 . 3.000 6.000 4.014 3.153 4.717 . 0 0 "[ . 1 . 2]" 1
20 1 10 HIS HA 1 13 GLU HB2 . 3.000 . 3.487 2.870 4.729 0.130 17 0 "[ . 1 . 2]" 1
21 1 10 HIS HA 1 13 GLU HB3 . 3.000 . 3.960 3.111 4.428 . 0 0 "[ . 1 . 2]" 1
22 1 10 HIS HD2 1 14 SER HA . 3.000 . 7.114 4.475 9.297 . 0 0 "[ . 1 . 2]" 1
23 1 10 HIS HD2 1 14 SER HB3 . 3.000 . 6.826 4.193 9.053 . 0 0 "[ . 1 . 2]" 1
24 1 10 HIS HE1 1 13 GLU HB3 . 3.000 . 7.950 3.638 10.585 . 0 0 "[ . 1 . 2]" 1
25 1 10 HIS HE1 1 14 SER HA . 3.000 . 8.720 4.631 10.714 . 0 0 "[ . 1 . 2]" 1
26 1 10 HIS HE1 1 14 SER HB2 . 3.000 . 7.804 5.407 9.628 . 0 0 "[ . 1 . 2]" 1
27 1 10 HIS HE1 1 14 SER HB3 . 3.000 . 8.505 5.729 10.690 . 0 0 "[ . 1 . 2]" 1
28 1 15 PHE HA 1 18 PHE HB2 . 3.000 . 3.704 3.028 3.987 . 0 0 "[ . 1 . 2]" 1
29 1 16 LYS HG3 1 17 SER HB3 . 3.000 . 4.315 3.637 4.977 . 0 0 "[ . 1 . 2]" 1
30 1 18 PHE HB3 1 25 ASN HB2 . 3.000 . 4.258 3.500 4.482 . 0 0 "[ . 1 . 2]" 1
31 1 19 CYS QB 1 37 CYS HA . 3.000 3.890 2.798 2.753 2.912 0.247 12 0 "[ . 1 . 2]" 1
32 1 19 CYS QB 1 30 ARG HG3 . 3.000 . 4.297 4.156 4.551 . 0 0 "[ . 1 . 2]" 1
33 1 20 LYS HG3 1 21 ASP H . 3.000 . 3.784 3.326 4.606 . 0 0 "[ . 1 . 2]" 1
34 1 24 ARG HG2 1 25 ASN HD22 . 3.000 . 6.383 3.728 9.022 . 0 0 "[ . 1 . 2]" 1
35 1 24 ARG HG3 1 25 ASN HA . 3.000 . 5.050 3.377 6.378 . 0 0 "[ . 1 . 2]" 1
36 1 24 ARG HG3 1 25 ASN HD22 . 3.000 . 5.738 3.304 8.196 . 0 0 "[ . 1 . 2]" 1
37 1 24 ARG HE 1 25 ASN HA . 3.000 . 6.957 5.026 8.929 . 0 0 "[ . 1 . 2]" 1
38 1 24 ARG HE 1 25 ASN H . 3.000 . 5.640 3.912 7.270 . 0 0 "[ . 1 . 2]" 1
39 1 30 ARG HA 1 37 CYS HB2 . 3.000 4.060 2.631 2.575 2.709 0.425 11 0 "[ . 1 . 2]" 1
40 1 30 ARG HG3 1 37 CYS HB2 . 3.000 . 4.931 4.816 5.112 . 0 0 "[ . 1 . 2]" 1
41 1 30 ARG HD2 1 37 CYS HB2 . 3.000 . 4.381 4.252 4.490 . 0 0 "[ . 1 . 2]" 1
42 1 30 ARG HD2 1 37 CYS HB3 . 3.000 . 3.943 3.899 3.983 . 0 0 "[ . 1 . 2]" 1
43 1 30 ARG HD2 1 39 LEU HG . 3.000 . 3.564 3.286 3.899 . 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 3
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 75.943
_Distance_constraint_stats_list.Viol_max 0.183
_Distance_constraint_stats_list.Viol_rms 0.0810
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0633
_Distance_constraint_stats_list.Viol_average_violations_only 0.1519
_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 3 CYS 3.797 0.183 6 0 "[ . 1 . 2]"
1 40 CYS 3.797 0.183 6 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 3 CYS SG 1 40 CYS SG . . 2.000 1.953 1.847 2.023 0.023 20 0 "[ . 1 . 2]" 2
2 1 3 CYS SG 1 40 CYS CB . . 3.000 3.165 2.994 3.183 0.183 6 0 "[ . 1 . 2]" 2
3 1 3 CYS CB 1 40 CYS SG . . 3.000 3.015 2.936 3.145 0.145 10 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 608
_Distance_constraint_stats_list.Viol_count 1684
_Distance_constraint_stats_list.Viol_total 2988.030
_Distance_constraint_stats_list.Viol_max 0.796
_Distance_constraint_stats_list.Viol_rms 0.0503
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0123
_Distance_constraint_stats_list.Viol_average_violations_only 0.0887
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 1.579 0.201 10 0 "[ . 1 . 2]"
1 4 SER 3.129 0.201 10 0 "[ . 1 . 2]"
1 5 ASP 4.798 0.167 19 0 "[ . 1 . 2]"
1 6 ARG 18.378 0.155 19 0 "[ . 1 . 2]"
1 7 ALA 4.894 0.167 19 0 "[ . 1 . 2]"
1 8 HIS 2.315 0.132 7 0 "[ . 1 . 2]"
1 9 GLY 2.872 0.110 9 0 "[ . 1 . 2]"
1 10 HIS 3.579 0.277 15 0 "[ . 1 . 2]"
1 11 ILE 8.382 0.144 19 0 "[ . 1 . 2]"
1 12 CYS 1.511 0.109 12 0 "[ . 1 . 2]"
1 13 GLU 10.559 0.630 15 5 "[ . 1 **+* - 2]"
1 14 SER 3.020 0.280 14 0 "[ . 1 . 2]"
1 15 PHE 6.022 0.164 9 0 "[ . 1 . 2]"
1 16 LYS 6.278 0.510 1 2 "[+ . 1 . - 2]"
1 17 SER 0.879 0.185 18 0 "[ . 1 . 2]"
1 18 PHE 1.493 0.083 4 0 "[ . 1 . 2]"
1 19 CYS 15.535 0.796 20 20 [***********-*******+]
1 20 LYS 5.675 0.578 12 5 "[ *- . **+ . 2]"
1 21 ASP 0.943 0.063 17 0 "[ . 1 . 2]"
1 22 SER 0.640 0.059 12 0 "[ . 1 . 2]"
1 23 GLY 0.518 0.059 12 0 "[ . 1 . 2]"
1 24 ARG 2.457 0.254 12 0 "[ . 1 . 2]"
1 25 ASN 4.792 0.241 18 0 "[ . 1 . 2]"
1 26 GLY 12.006 0.326 19 0 "[ . 1 . 2]"
1 27 VAL 3.007 0.085 20 0 "[ . 1 . 2]"
1 28 LYS 4.040 0.138 1 0 "[ . 1 . 2]"
1 29 LEU 18.963 0.326 19 0 "[ . 1 . 2]"
1 30 ARG 10.871 0.147 20 0 "[ . 1 . 2]"
1 31 ALA 9.822 0.200 14 0 "[ . 1 . 2]"
1 32 ASN 13.458 0.196 20 0 "[ . 1 . 2]"
1 33 CYS 5.352 0.247 19 0 "[ . 1 . 2]"
1 34 LYS 18.366 0.366 12 0 "[ . 1 . 2]"
1 35 LYS 1.496 0.144 19 0 "[ . 1 . 2]"
1 36 THR 9.231 0.247 19 0 "[ . 1 . 2]"
1 37 CYS 1.430 0.147 20 0 "[ . 1 . 2]"
1 38 GLY 1.443 0.083 2 0 "[ . 1 . 2]"
1 39 LEU 5.013 0.137 1 0 "[ . 1 . 2]"
1 40 CYS 2.413 0.158 20 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 10 HIS H 1 11 ILE HA . . 5.630 5.041 4.954 5.085 . 0 0 "[ . 1 . 2]" 3
2 1 25 ASN H 1 25 ASN HD22 . . 5.780 4.245 3.364 5.083 . 0 0 "[ . 1 . 2]" 3
3 1 29 LEU H 1 29 LEU HB2 . . 3.280 2.207 2.195 2.220 . 0 0 "[ . 1 . 2]" 3
4 1 26 GLY HA2 1 29 LEU HB2 . . 3.950 2.468 2.454 2.476 . 0 0 "[ . 1 . 2]" 3
5 1 19 CYS HA 1 29 LEU HB2 . . 3.620 2.692 2.599 2.824 . 0 0 "[ . 1 . 2]" 3
6 1 28 LYS HA 1 28 LYS QE . . 4.680 4.093 2.078 4.611 . 0 0 "[ . 1 . 2]" 3
7 1 28 LYS QB 1 28 LYS QE . . 3.840 3.203 2.239 3.807 . 0 0 "[ . 1 . 2]" 3
8 1 1 ALA MB 1 2 ALA H . . 4.530 3.347 2.177 3.716 . 0 0 "[ . 1 . 2]" 3
9 1 8 HIS H 1 9 GLY H . . 3.750 2.733 2.692 2.763 . 0 0 "[ . 1 . 2]" 3
10 1 8 HIS H 1 11 ILE MG . . 5.150 4.261 4.123 4.388 . 0 0 "[ . 1 . 2]" 3
11 1 38 GLY QA 1 39 LEU MD1 . . 4.580 4.641 4.613 4.663 0.083 2 0 "[ . 1 . 2]" 3
12 1 30 ARG HD2 1 39 LEU MD1 . . 3.900 2.536 2.359 2.666 . 0 0 "[ . 1 . 2]" 3
13 1 30 ARG H 1 39 LEU MD1 . . 5.560 4.534 4.410 4.629 . 0 0 "[ . 1 . 2]" 3
14 1 30 ARG HE 1 39 LEU MD1 . . 4.800 4.692 4.572 4.773 . 0 0 "[ . 1 . 2]" 3
15 1 38 GLY H 1 39 LEU MD1 . . 5.740 3.986 3.874 4.167 . 0 0 "[ . 1 . 2]" 3
16 1 30 ARG HG3 1 39 LEU MD1 . . 4.280 4.128 3.924 4.187 . 0 0 "[ . 1 . 2]" 3
17 1 37 CYS HB2 1 39 LEU MD1 . . 3.480 2.361 1.919 2.453 . 0 0 "[ . 1 . 2]" 3
18 1 30 ARG HD3 1 39 LEU MD1 . . 3.530 3.339 2.943 3.444 . 0 0 "[ . 1 . 2]" 3
19 1 39 LEU H 1 39 LEU MD1 . . 4.090 3.714 3.304 3.795 . 0 0 "[ . 1 . 2]" 3
20 1 30 ARG HA 1 39 LEU MD1 . . 3.620 2.445 2.290 2.570 . 0 0 "[ . 1 . 2]" 3
21 1 34 LYS H 1 39 LEU MD1 . . 6.000 4.146 4.108 4.202 . 0 0 "[ . 1 . 2]" 3
22 1 25 ASN HB3 1 26 GLY H . . 4.300 3.355 3.207 3.924 . 0 0 "[ . 1 . 2]" 3
23 1 25 ASN H 1 25 ASN HB3 . . 3.750 3.522 3.491 3.565 . 0 0 "[ . 1 . 2]" 3
24 1 38 GLY H 1 38 GLY QA . . 2.720 2.247 2.191 2.273 . 0 0 "[ . 1 . 2]" 3
25 1 13 GLU HG2 1 14 SER H . . 5.570 4.161 2.271 5.106 . 0 0 "[ . 1 . 2]" 3
26 1 13 GLU H 1 13 GLU HG2 . . 4.180 3.375 1.937 4.301 0.121 8 0 "[ . 1 . 2]" 3
27 1 30 ARG HB2 1 31 ALA H . . 3.730 3.198 3.145 3.260 . 0 0 "[ . 1 . 2]" 3
28 1 30 ARG H 1 30 ARG HB2 . . 2.990 2.446 2.425 2.478 . 0 0 "[ . 1 . 2]" 3
29 1 30 ARG HB2 1 30 ARG HE . . 3.320 3.348 3.326 3.378 0.058 20 0 "[ . 1 . 2]" 3
30 1 27 VAL HA 1 30 ARG HB2 . . 3.550 3.187 3.152 3.227 . 0 0 "[ . 1 . 2]" 3
31 1 37 CYS HB3 1 39 LEU MD1 . . 3.790 3.243 2.705 3.452 . 0 0 "[ . 1 . 2]" 3
32 1 19 CYS QB 1 37 CYS HB3 . . 3.050 2.575 2.397 2.943 . 0 0 "[ . 1 . 2]" 3
33 1 6 ARG H 1 6 ARG HD3 . . 4.170 2.887 2.697 3.084 . 0 0 "[ . 1 . 2]" 3
34 1 6 ARG HD3 1 33 CYS HA . . 4.310 3.894 3.605 4.127 . 0 0 "[ . 1 . 2]" 3
35 1 30 ARG H 1 31 ALA H . . 3.220 2.558 2.540 2.581 . 0 0 "[ . 1 . 2]" 3
36 1 28 LYS HA 1 31 ALA H . . 4.040 3.477 3.426 3.520 . 0 0 "[ . 1 . 2]" 3
37 1 30 ARG HB3 1 31 ALA H . . 4.040 4.054 4.001 4.100 0.060 19 0 "[ . 1 . 2]" 3
38 1 31 ALA H 1 32 ASN H . . 2.990 2.457 2.384 2.539 . 0 0 "[ . 1 . 2]" 3
39 1 31 ALA H 1 33 CYS H . . 4.660 3.268 3.216 3.319 . 0 0 "[ . 1 . 2]" 3
40 1 9 GLY H 1 10 HIS H . . 4.060 3.296 3.096 3.402 . 0 0 "[ . 1 . 2]" 3
41 1 8 HIS HB2 1 9 GLY H . . 3.870 3.145 3.075 3.213 . 0 0 "[ . 1 . 2]" 3
42 1 9 GLY H 1 9 GLY HA2 . . 2.940 2.486 2.463 2.526 . 0 0 "[ . 1 . 2]" 3
43 1 8 HIS HB3 1 9 GLY H . . 3.680 3.619 3.552 3.679 . 0 0 "[ . 1 . 2]" 3
44 1 39 LEU HB3 1 39 LEU MD1 . . 3.320 2.685 2.662 2.723 . 0 0 "[ . 1 . 2]" 3
45 1 39 LEU H 1 39 LEU HB3 . . 3.740 3.773 3.740 3.794 0.054 12 0 "[ . 1 . 2]" 3
46 1 12 CYS HB3 1 33 CYS HB2 . . 3.690 3.267 3.151 3.385 . 0 0 "[ . 1 . 2]" 3
47 1 12 CYS HB3 1 36 THR H . . 5.130 4.178 4.075 4.292 . 0 0 "[ . 1 . 2]" 3
48 1 12 CYS HB3 1 36 THR HA . . 4.660 4.586 4.557 4.626 . 0 0 "[ . 1 . 2]" 3
49 1 12 CYS HB3 1 36 THR HB . . 3.090 2.261 2.233 2.296 . 0 0 "[ . 1 . 2]" 3
50 1 11 ILE HA 1 15 PHE H . . 4.820 4.136 4.003 4.283 . 0 0 "[ . 1 . 2]" 3
51 1 15 PHE H 1 36 THR MG . . 4.830 4.929 4.872 4.992 0.162 10 0 "[ . 1 . 2]" 3
52 1 13 GLU HA 1 15 PHE H . . 4.530 4.123 3.746 4.396 . 0 0 "[ . 1 . 2]" 3
53 1 14 SER H 1 15 PHE H . . 3.120 2.757 2.655 2.857 . 0 0 "[ . 1 . 2]" 3
54 1 13 GLU HB3 1 14 SER H . . 3.600 3.184 2.514 3.880 0.280 14 0 "[ . 1 . 2]" 3
55 1 30 ARG HB2 1 30 ARG HD2 . . 4.110 3.018 3.002 3.037 . 0 0 "[ . 1 . 2]" 3
56 1 30 ARG H 1 30 ARG HD2 . . 5.460 4.775 4.756 4.790 . 0 0 "[ . 1 . 2]" 3
57 1 30 ARG HB3 1 30 ARG HD2 . . 3.990 1.970 1.960 1.979 . 0 0 "[ . 1 . 2]" 3
58 1 23 GLY HA3 1 26 GLY H . . 4.390 3.859 3.661 3.961 . 0 0 "[ . 1 . 2]" 3
59 1 23 GLY H 1 26 GLY H . . 4.600 3.477 2.998 3.873 . 0 0 "[ . 1 . 2]" 3
60 1 21 ASP QB 1 26 GLY H . . 3.690 2.584 2.228 3.131 . 0 0 "[ . 1 . 2]" 3
61 1 24 ARG HA 1 26 GLY H . . 4.650 4.279 4.133 4.397 . 0 0 "[ . 1 . 2]" 3
62 1 22 SER H 1 26 GLY H . . 5.800 5.502 5.194 5.806 0.006 8 0 "[ . 1 . 2]" 3
63 1 26 GLY H 1 28 LYS H . . 4.100 4.227 4.215 4.238 0.138 1 0 "[ . 1 . 2]" 3
64 1 26 GLY H 1 27 VAL MG2 . . 4.560 4.001 3.856 4.209 . 0 0 "[ . 1 . 2]" 3
65 1 34 LYS QE 1 34 LYS HG2 . . 3.720 2.618 2.047 3.128 . 0 0 "[ . 1 . 2]" 3
66 1 34 LYS HA 1 34 LYS HG2 . . 3.290 2.568 2.537 2.599 . 0 0 "[ . 1 . 2]" 3
67 1 34 LYS H 1 34 LYS HG2 . . 4.210 2.387 2.352 2.492 . 0 0 "[ . 1 . 2]" 3
68 1 1 ALA HA 1 2 ALA H . . 3.440 2.347 2.144 2.871 . 0 0 "[ . 1 . 2]" 3
69 1 18 PHE H 1 18 PHE QE . . 6.000 4.311 4.216 4.425 . 0 0 "[ . 1 . 2]" 3
70 1 31 ALA H 1 32 ASN QB . . 4.710 4.498 4.413 4.604 . 0 0 "[ . 1 . 2]" 3
71 1 31 ALA MB 1 32 ASN QB . . 3.930 4.033 4.006 4.052 0.122 1 0 "[ . 1 . 2]" 3
72 1 7 ALA H 1 32 ASN QB . . 3.430 2.838 2.757 2.943 . 0 0 "[ . 1 . 2]" 3
73 1 32 ASN H 1 32 ASN QB . . 2.780 2.453 2.410 2.494 . 0 0 "[ . 1 . 2]" 3
74 1 32 ASN QB 1 33 CYS H . . 3.730 3.185 3.143 3.229 . 0 0 "[ . 1 . 2]" 3
75 1 28 LYS QG 1 29 LEU H . . 4.990 4.247 4.214 4.312 . 0 0 "[ . 1 . 2]" 3
76 1 28 LYS HA 1 28 LYS QG . . 3.070 2.709 2.427 2.874 . 0 0 "[ . 1 . 2]" 3
77 1 27 VAL HA 1 28 LYS QG . . 5.360 5.265 5.196 5.315 . 0 0 "[ . 1 . 2]" 3
78 1 28 LYS H 1 28 LYS QG . . 3.770 2.325 2.272 2.420 . 0 0 "[ . 1 . 2]" 3
79 1 20 LYS H 1 20 LYS HB3 . . 3.070 2.944 2.844 3.028 . 0 0 "[ . 1 . 2]" 3
80 1 35 LYS QG 1 36 THR H . . 4.320 3.597 3.503 3.835 . 0 0 "[ . 1 . 2]" 3
81 1 35 LYS HA 1 35 LYS QG . . 2.990 2.598 2.148 2.736 . 0 0 "[ . 1 . 2]" 3
82 1 37 CYS H 1 39 LEU MD1 . . 5.150 4.128 3.407 4.272 . 0 0 "[ . 1 . 2]" 3
83 1 37 CYS H 1 37 CYS HB3 . 3.130 3.890 3.625 3.584 3.662 . 0 0 "[ . 1 . 2]" 3
84 1 33 CYS HB2 1 37 CYS H . . 4.820 3.601 3.185 3.846 . 0 0 "[ . 1 . 2]" 3
85 1 36 THR H 1 37 CYS H . . 3.450 2.780 2.715 2.910 . 0 0 "[ . 1 . 2]" 3
86 1 37 CYS H 1 38 GLY H . . 3.260 2.268 2.164 2.537 . 0 0 "[ . 1 . 2]" 3
87 1 34 LYS HA 1 37 CYS H . . 4.600 4.022 3.900 4.234 . 0 0 "[ . 1 . 2]" 3
88 1 35 LYS H 1 37 CYS H . . 4.670 3.604 3.560 3.848 . 0 0 "[ . 1 . 2]" 3
89 1 35 LYS QE 1 35 LYS QG . . 3.220 2.057 1.956 2.280 . 0 0 "[ . 1 . 2]" 3
90 1 23 GLY HA3 1 24 ARG H . . 2.890 2.526 2.341 2.598 . 0 0 "[ . 1 . 2]" 3
91 1 10 HIS H 1 11 ILE MD . . 5.350 5.344 5.001 5.410 0.060 15 0 "[ . 1 . 2]" 3
92 1 8 HIS H 1 8 HIS HD2 . . 5.260 3.899 2.665 5.249 . 0 0 "[ . 1 . 2]" 3
93 1 26 GLY H 1 27 VAL H . . 2.960 2.693 2.669 2.721 . 0 0 "[ . 1 . 2]" 3
94 1 27 VAL H 1 30 ARG H . . 5.290 4.895 4.871 4.912 . 0 0 "[ . 1 . 2]" 3
95 1 27 VAL H 1 27 VAL MG1 . . 3.950 3.760 3.755 3.764 . 0 0 "[ . 1 . 2]" 3
96 1 27 VAL H 1 28 LYS H . . 3.090 2.782 2.773 2.788 . 0 0 "[ . 1 . 2]" 3
97 1 18 PHE HB3 1 21 ASP H . . 5.140 4.296 4.108 4.431 . 0 0 "[ . 1 . 2]" 3
98 1 18 PHE H 1 18 PHE HB3 . . 3.960 3.664 3.635 3.695 . 0 0 "[ . 1 . 2]" 3
99 1 29 LEU HG 1 30 ARG H . . 4.660 4.691 4.677 4.712 0.052 16 0 "[ . 1 . 2]" 3
100 1 30 ARG H 1 30 ARG HE . . 5.300 4.680 4.641 4.737 . 0 0 "[ . 1 . 2]" 3
101 1 26 GLY HA2 1 30 ARG H . . 4.540 4.237 4.214 4.263 . 0 0 "[ . 1 . 2]" 3
102 1 30 ARG H 1 30 ARG HB3 . 3.200 3.480 3.589 3.585 3.593 0.113 20 0 "[ . 1 . 2]" 3
103 1 26 GLY HA3 1 30 ARG H . . 5.330 5.041 5.024 5.063 . 0 0 "[ . 1 . 2]" 3
104 1 30 ARG H 1 30 ARG HD3 . . 5.560 4.953 4.891 4.987 . 0 0 "[ . 1 . 2]" 3
105 1 28 LYS H 1 30 ARG H . . 4.830 4.404 4.374 4.433 . 0 0 "[ . 1 . 2]" 3
106 1 30 ARG H 1 32 ASN H . . 4.690 4.547 4.498 4.612 . 0 0 "[ . 1 . 2]" 3
107 1 18 PHE HB2 1 29 LEU HG . . 4.290 4.358 4.336 4.373 0.083 4 0 "[ . 1 . 2]" 3
108 1 20 LYS HB3 1 21 ASP H . . 4.530 4.563 4.534 4.593 0.063 17 0 "[ . 1 . 2]" 3
109 1 20 LYS HG2 1 21 ASP H . . 5.560 4.513 3.455 5.034 . 0 0 "[ . 1 . 2]" 3
110 1 24 ARG HB3 1 24 ARG HE . . 5.090 3.994 2.757 4.563 . 0 0 "[ . 1 . 2]" 3
111 1 19 CYS HA 1 21 ASP H . . 3.990 3.608 3.523 3.723 . 0 0 "[ . 1 . 2]" 3
112 1 21 ASP QB 1 26 GLY HA3 . . 3.270 2.317 2.038 2.863 . 0 0 "[ . 1 . 2]" 3
113 1 22 SER H 1 22 SER HB3 . . 3.460 2.934 2.345 3.515 0.055 2 0 "[ . 1 . 2]" 3
114 1 4 SER H 1 34 LYS HB2 . . 4.890 2.313 2.247 2.507 . 0 0 "[ . 1 . 2]" 3
115 1 34 LYS HB2 1 35 LYS H . . 3.740 3.125 3.023 3.146 . 0 0 "[ . 1 . 2]" 3
116 1 34 LYS H 1 34 LYS HB2 . . 2.940 2.693 2.652 2.718 . 0 0 "[ . 1 . 2]" 3
117 1 12 CYS H 1 12 CYS HB3 . . 3.650 3.583 3.579 3.590 . 0 0 "[ . 1 . 2]" 3
118 1 12 CYS H 1 36 THR MG . . 5.430 4.806 4.728 4.900 . 0 0 "[ . 1 . 2]" 3
119 1 9 GLY HA2 1 12 CYS H . . 5.760 4.062 3.953 4.154 . 0 0 "[ . 1 . 2]" 3
120 1 12 CYS H 1 14 SER H . . 5.020 4.123 4.003 4.219 . 0 0 "[ . 1 . 2]" 3
121 1 12 CYS H 1 13 GLU H . . 3.310 2.739 2.607 2.856 . 0 0 "[ . 1 . 2]" 3
122 1 13 GLU HA 1 16 LYS HG3 . . 5.390 4.170 3.858 5.383 . 0 0 "[ . 1 . 2]" 3
123 1 16 LYS HG3 1 17 SER H . . 4.140 2.055 1.930 2.793 . 0 0 "[ . 1 . 2]" 3
124 1 16 LYS H 1 16 LYS HG3 . . 3.490 2.400 2.102 4.000 0.510 1 2 "[+ . 1 . - 2]" 3
125 1 27 VAL HA 1 30 ARG HE . . 3.920 3.952 3.930 3.967 0.047 15 0 "[ . 1 . 2]" 3
126 1 30 ARG HA 1 30 ARG HE . . 5.980 5.263 5.252 5.279 . 0 0 "[ . 1 . 2]" 3
127 1 27 VAL MG2 1 30 ARG HE . . 4.770 4.633 4.537 4.696 . 0 0 "[ . 1 . 2]" 3
128 1 25 ASN HA 1 25 ASN HB3 . . 2.980 2.631 2.347 2.678 . 0 0 "[ . 1 . 2]" 3
129 1 25 ASN HA 1 29 LEU H . . 4.950 4.366 4.342 4.393 . 0 0 "[ . 1 . 2]" 3
130 1 25 ASN HA 1 28 LYS QB . . 3.310 2.997 2.918 3.053 . 0 0 "[ . 1 . 2]" 3
131 1 25 ASN HA 1 28 LYS H . . 4.080 3.886 3.837 3.941 . 0 0 "[ . 1 . 2]" 3
132 1 25 ASN HA 1 25 ASN HB2 . . 2.850 2.981 2.974 3.018 0.168 3 0 "[ . 1 . 2]" 3
133 1 33 CYS HB2 1 36 THR H . . 6.000 4.018 3.864 4.189 . 0 0 "[ . 1 . 2]" 3
134 1 33 CYS HB2 1 36 THR HB . . 3.890 2.629 2.517 2.779 . 0 0 "[ . 1 . 2]" 3
135 1 33 CYS H 1 33 CYS HB2 . . 3.190 2.987 2.920 3.023 . 0 0 "[ . 1 . 2]" 3
136 1 30 ARG HG2 1 37 CYS HB3 . . 3.940 2.585 2.499 2.758 . 0 0 "[ . 1 . 2]" 3
137 1 30 ARG HD2 1 30 ARG HG2 . . 2.940 2.791 2.786 2.796 . 0 0 "[ . 1 . 2]" 3
138 1 30 ARG H 1 30 ARG HG2 . . 3.870 2.937 2.842 2.985 . 0 0 "[ . 1 . 2]" 3
139 1 7 ALA MB 1 33 CYS HA . . 5.620 3.974 3.872 4.053 . 0 0 "[ . 1 . 2]" 3
140 1 30 ARG HA 1 30 ARG HG2 . . 2.930 2.359 2.336 2.392 . 0 0 "[ . 1 . 2]" 3
141 1 7 ALA MB 1 33 CYS H . . 4.270 4.318 4.274 4.360 0.090 8 0 "[ . 1 . 2]" 3
142 1 11 ILE HA 1 11 ILE HG12 . . 3.450 2.598 2.526 2.734 . 0 0 "[ . 1 . 2]" 3
143 1 11 ILE H 1 11 ILE HG12 . . 3.640 2.303 2.229 2.477 . 0 0 "[ . 1 . 2]" 3
144 1 32 ASN QB 1 32 ASN HD22 . . 3.610 3.227 3.225 3.229 . 0 0 "[ . 1 . 2]" 3
145 1 28 LYS HA 1 32 ASN HD22 . . 5.050 3.677 3.547 3.898 . 0 0 "[ . 1 . 2]" 3
146 1 32 ASN HA 1 32 ASN HD22 . . 5.000 4.640 4.591 4.679 . 0 0 "[ . 1 . 2]" 3
147 1 35 LYS HA 1 35 LYS QE . . 4.640 3.493 2.592 4.446 . 0 0 "[ . 1 . 2]" 3
148 1 35 LYS HA 1 38 GLY H . . 4.050 3.106 3.021 3.565 . 0 0 "[ . 1 . 2]" 3
149 1 35 LYS HA 1 40 CYS H . . 4.220 4.091 3.707 4.270 0.050 10 0 "[ . 1 . 2]" 3
150 1 35 LYS HA 1 35 LYS QD . . 4.450 3.141 2.106 4.101 . 0 0 "[ . 1 . 2]" 3
151 1 27 VAL H 1 27 VAL HB . . 2.830 2.639 2.559 2.683 . 0 0 "[ . 1 . 2]" 3
152 1 24 ARG HA 1 27 VAL HB . . 3.190 2.862 2.713 3.034 . 0 0 "[ . 1 . 2]" 3
153 1 27 VAL HB 1 28 LYS H . . 3.040 2.458 2.446 2.473 . 0 0 "[ . 1 . 2]" 3
154 1 28 LYS QG 1 32 ASN HD22 . . 5.940 3.966 3.585 4.140 . 0 0 "[ . 1 . 2]" 3
155 1 28 LYS QG 1 32 ASN HD21 . . 4.620 4.394 4.289 4.426 . 0 0 "[ . 1 . 2]" 3
156 1 36 THR HA 1 38 GLY H . . 4.390 4.344 3.571 4.410 0.020 2 0 "[ . 1 . 2]" 3
157 1 4 SER H 1 4 SER HB2 . . 3.960 3.407 3.053 3.966 0.006 19 0 "[ . 1 . 2]" 3
158 1 28 LYS QD 1 28 LYS QG . . 2.400 2.057 2.020 2.092 . 0 0 "[ . 1 . 2]" 3
159 1 28 LYS QD 1 32 ASN HD22 . . 5.940 3.479 2.431 5.381 . 0 0 "[ . 1 . 2]" 3
160 1 6 ARG H 1 32 ASN QB . . 4.510 4.026 3.960 4.101 . 0 0 "[ . 1 . 2]" 3
161 1 6 ARG H 1 6 ARG HA . 2.520 2.850 2.947 2.946 2.948 0.098 4 0 "[ . 1 . 2]" 3
162 1 5 ASP H 1 6 ARG H . . 5.230 4.496 4.453 4.548 . 0 0 "[ . 1 . 2]" 3
163 1 6 ARG H 1 33 CYS HA . . 4.050 3.181 2.997 3.262 . 0 0 "[ . 1 . 2]" 3
164 1 6 ARG H 1 6 ARG HD2 . . 4.160 2.393 2.238 2.499 . 0 0 "[ . 1 . 2]" 3
165 1 6 ARG H 1 34 LYS H . . 4.100 4.110 3.941 4.175 0.075 9 0 "[ . 1 . 2]" 3
166 1 24 ARG HA 1 24 ARG HG2 . . 3.960 3.072 2.535 4.214 0.254 12 0 "[ . 1 . 2]" 3
167 1 15 PHE HA 1 15 PHE QE . . 5.470 4.646 4.474 4.789 . 0 0 "[ . 1 . 2]" 3
168 1 29 LEU H 1 31 ALA H . . 4.670 3.718 3.698 3.746 . 0 0 "[ . 1 . 2]" 3
169 1 29 LEU H 1 32 ASN QB . . 6.000 5.281 5.132 5.457 . 0 0 "[ . 1 . 2]" 3
170 1 29 LEU H 1 30 ARG H . . 3.260 2.608 2.550 2.644 . 0 0 "[ . 1 . 2]" 3
171 1 29 LEU H 1 29 LEU HG . . 3.580 2.904 2.845 2.973 . 0 0 "[ . 1 . 2]" 3
172 1 26 GLY HA2 1 29 LEU H . . 3.930 3.464 3.431 3.483 . 0 0 "[ . 1 . 2]" 3
173 1 6 ARG HA 1 6 ARG HE . . 6.000 5.173 4.561 5.781 . 0 0 "[ . 1 . 2]" 3
174 1 31 ALA H 1 31 ALA MB . . 2.800 2.313 2.297 2.331 . 0 0 "[ . 1 . 2]" 3
175 1 30 ARG H 1 31 ALA MB . . 4.640 4.234 4.215 4.246 . 0 0 "[ . 1 . 2]" 3
176 1 31 ALA MB 1 32 ASN HD22 . . 3.970 3.816 3.760 3.876 . 0 0 "[ . 1 . 2]" 3
177 1 31 ALA MB 1 32 ASN H . . 3.200 2.249 2.197 2.294 . 0 0 "[ . 1 . 2]" 3
178 1 31 ALA MB 1 32 ASN HD21 . . 3.860 3.953 3.907 3.979 0.119 19 0 "[ . 1 . 2]" 3
179 1 29 LEU HA 1 31 ALA MB . . 4.710 4.873 4.812 4.910 0.200 14 0 "[ . 1 . 2]" 3
180 1 31 ALA MB 1 33 CYS H . . 4.860 4.030 4.001 4.064 . 0 0 "[ . 1 . 2]" 3
181 1 6 ARG H 1 6 ARG HG3 . . 4.310 3.554 3.527 3.572 . 0 0 "[ . 1 . 2]" 3
182 1 6 ARG HG3 1 7 ALA H . . 4.270 4.032 3.934 4.208 . 0 0 "[ . 1 . 2]" 3
183 1 10 HIS H 1 10 HIS HB2 . . 3.310 2.723 2.204 3.587 0.277 15 0 "[ . 1 . 2]" 3
184 1 10 HIS HB2 1 11 ILE H . . 4.580 3.670 3.158 4.252 . 0 0 "[ . 1 . 2]" 3
185 1 3 CYS H 1 3 CYS HB3 . . 3.230 2.475 2.288 3.014 . 0 0 "[ . 1 . 2]" 3
186 1 3 CYS H 1 4 SER H . . 4.540 4.394 4.232 4.484 . 0 0 "[ . 1 . 2]" 3
187 1 15 PHE H 1 15 PHE HB3 . . 3.720 3.819 3.745 3.884 0.164 9 0 "[ . 1 . 2]" 3
188 1 15 PHE HB3 1 18 PHE QD . . 3.920 2.631 2.297 3.422 . 0 0 "[ . 1 . 2]" 3
189 1 15 PHE HB3 1 18 PHE HB2 . . 3.610 2.222 1.985 2.388 . 0 0 "[ . 1 . 2]" 3
190 1 15 PHE H 1 16 LYS HA . . 5.270 4.305 4.165 4.414 . 0 0 "[ . 1 . 2]" 3
191 1 16 LYS HA 1 16 LYS QE . . 4.640 4.242 3.985 4.701 0.061 7 0 "[ . 1 . 2]" 3
192 1 16 LYS HA 1 19 CYS H . . 3.940 3.923 3.855 3.971 0.031 8 0 "[ . 1 . 2]" 3
193 1 16 LYS HA 1 16 LYS HG2 . . 3.970 4.009 3.911 4.062 0.092 5 0 "[ . 1 . 2]" 3
194 1 5 ASP HB3 1 6 ARG H . . 4.330 3.248 3.108 3.350 . 0 0 "[ . 1 . 2]" 3
195 1 22 SER HA 1 23 GLY H . . 3.440 3.079 2.606 3.445 0.005 15 0 "[ . 1 . 2]" 3
196 1 2 ALA HA 1 3 CYS H . . 2.990 2.341 2.146 2.635 . 0 0 "[ . 1 . 2]" 3
197 1 18 PHE HA 1 21 ASP H . . 5.670 3.716 3.476 3.846 . 0 0 "[ . 1 . 2]" 3
198 1 20 LYS HA 1 20 LYS HG3 . . 3.470 3.699 3.562 4.048 0.578 12 5 "[ *- . **+ . 2]" 3
199 1 20 LYS HA 1 20 LYS HG2 . . 4.040 3.911 3.571 4.061 0.021 15 0 "[ . 1 . 2]" 3
200 1 20 LYS HA 1 20 LYS QE . . 4.780 4.326 3.765 4.768 . 0 0 "[ . 1 . 2]" 3
201 1 20 LYS HA 1 20 LYS QD . . 4.510 4.222 4.066 4.442 . 0 0 "[ . 1 . 2]" 3
202 1 11 ILE HA 1 11 ILE MG . . 3.240 2.369 2.329 2.389 . 0 0 "[ . 1 . 2]" 3
203 1 10 HIS H 1 11 ILE MG . . 5.990 5.790 5.711 5.828 . 0 0 "[ . 1 . 2]" 3
204 1 11 ILE MG 1 12 CYS H . . 3.610 3.347 3.226 3.521 . 0 0 "[ . 1 . 2]" 3
205 1 11 ILE MG 1 15 PHE HB2 . . 4.620 3.702 3.295 4.007 . 0 0 "[ . 1 . 2]" 3
206 1 11 ILE H 1 11 ILE MG . . 3.680 3.763 3.757 3.778 0.098 17 0 "[ . 1 . 2]" 3
207 1 11 ILE MG 1 14 SER H . . 5.410 4.911 4.717 5.142 . 0 0 "[ . 1 . 2]" 3
208 1 4 SER H 1 34 LYS HB3 . . 3.800 3.835 3.766 3.980 0.180 20 0 "[ . 1 . 2]" 3
209 1 28 LYS HA 1 30 ARG H . . 4.890 4.576 4.526 4.625 . 0 0 "[ . 1 . 2]" 3
210 1 28 LYS HA 1 28 LYS QD . . 4.320 2.815 1.988 4.126 . 0 0 "[ . 1 . 2]" 3
211 1 22 SER HB3 1 23 GLY H . . 5.220 4.121 3.066 4.659 . 0 0 "[ . 1 . 2]" 3
212 1 22 SER HB2 1 23 GLY H . . 4.660 4.130 3.259 4.661 0.001 8 0 "[ . 1 . 2]" 3
213 1 23 GLY H 1 27 VAL MG2 . . 4.780 4.390 3.551 4.792 0.012 11 0 "[ . 1 . 2]" 3
214 1 10 HIS H 1 10 HIS HD2 . . 5.370 4.189 2.177 5.376 0.006 8 0 "[ . 1 . 2]" 3
215 1 39 LEU HB2 1 39 LEU MD1 . . 3.170 1.980 1.943 2.136 . 0 0 "[ . 1 . 2]" 3
216 1 39 LEU H 1 39 LEU HB2 . . 3.010 2.633 2.586 2.669 . 0 0 "[ . 1 . 2]" 3
217 1 39 LEU HB2 1 40 CYS H . . 4.030 3.580 3.377 3.679 . 0 0 "[ . 1 . 2]" 3
218 1 24 ARG HB3 1 24 ARG QD . . 3.650 2.156 1.966 3.393 . 0 0 "[ . 1 . 2]" 3
219 1 37 CYS HB3 1 38 GLY H . . 5.090 3.881 3.775 4.238 . 0 0 "[ . 1 . 2]" 3
220 1 36 THR H 1 38 GLY H . . 5.540 4.066 3.992 4.120 . 0 0 "[ . 1 . 2]" 3
221 1 7 ALA H 1 33 CYS HA . . 4.850 3.900 3.716 3.998 . 0 0 "[ . 1 . 2]" 3
222 1 38 GLY H 1 39 LEU MD2 . . 5.430 5.349 5.285 5.495 0.065 20 0 "[ . 1 . 2]" 3
223 1 37 CYS HB2 1 38 GLY H . . 4.500 2.966 2.883 3.675 . 0 0 "[ . 1 . 2]" 3
224 1 36 THR HB 1 38 GLY H . . 5.250 4.982 4.719 5.035 . 0 0 "[ . 1 . 2]" 3
225 1 8 HIS H 1 8 HIS HB2 . . 3.120 2.217 2.204 2.228 . 0 0 "[ . 1 . 2]" 3
226 1 30 ARG H 1 30 ARG HG3 . . 3.030 2.662 2.635 2.711 . 0 0 "[ . 1 . 2]" 3
227 1 19 CYS HA 1 30 ARG HG3 . . 4.280 4.092 3.973 4.286 0.006 1 0 "[ . 1 . 2]" 3
228 1 30 ARG HE 1 30 ARG HG3 . . 4.140 2.168 2.159 2.171 . 0 0 "[ . 1 . 2]" 3
229 1 30 ARG HA 1 30 ARG HG3 . . 3.460 3.507 3.478 3.550 0.090 20 0 "[ . 1 . 2]" 3
230 1 6 ARG HA 1 6 ARG HD3 . . 5.360 4.786 4.655 4.917 . 0 0 "[ . 1 . 2]" 3
231 1 7 ALA HA 1 32 ASN QB . . 4.570 2.713 2.664 2.807 . 0 0 "[ . 1 . 2]" 3
232 1 6 ARG HA 1 6 ARG HG3 . . 4.130 4.235 4.233 4.237 0.107 16 0 "[ . 1 . 2]" 3
233 1 16 LYS HA 1 36 THR MG . . 4.020 2.751 2.401 3.045 . 0 0 "[ . 1 . 2]" 3
234 1 6 ARG HA 1 6 ARG HD2 . . 4.740 3.430 3.323 3.529 . 0 0 "[ . 1 . 2]" 3
235 1 6 ARG HA 1 6 ARG HG2 . . 3.490 3.633 3.625 3.645 0.155 19 0 "[ . 1 . 2]" 3
236 1 21 ASP H 1 21 ASP QB . . 2.680 2.242 2.166 2.292 . 0 0 "[ . 1 . 2]" 3
237 1 21 ASP QB 1 23 GLY H . . 4.130 3.006 2.268 3.625 . 0 0 "[ . 1 . 2]" 3
238 1 21 ASP QB 1 22 SER H . . 3.700 3.412 2.964 3.702 0.002 18 0 "[ . 1 . 2]" 3
239 1 20 LYS H 1 21 ASP QB . . 4.280 4.153 3.998 4.331 0.051 17 0 "[ . 1 . 2]" 3
240 1 39 LEU HA 1 39 LEU MD1 . . 4.220 3.886 3.875 3.918 . 0 0 "[ . 1 . 2]" 3
241 1 39 LEU HA 1 39 LEU MD2 . . 3.010 2.494 2.425 2.641 . 0 0 "[ . 1 . 2]" 3
242 1 39 LEU HA 1 39 LEU HG . . 4.000 2.713 2.680 2.773 . 0 0 "[ . 1 . 2]" 3
243 1 12 CYS H 1 12 CYS HB2 . . 2.960 2.678 2.653 2.698 . 0 0 "[ . 1 . 2]" 3
244 1 12 CYS HB2 1 33 CYS HB3 . . 3.760 3.631 3.494 3.748 . 0 0 "[ . 1 . 2]" 3
245 1 12 CYS HB2 1 13 GLU H . . 3.300 2.428 2.336 2.521 . 0 0 "[ . 1 . 2]" 3
246 1 14 SER HB3 1 15 PHE H . . 4.310 3.233 2.500 3.877 . 0 0 "[ . 1 . 2]" 3
247 1 14 SER H 1 14 SER HB3 . . 3.600 3.182 2.571 3.586 . 0 0 "[ . 1 . 2]" 3
248 1 16 LYS H 1 16 LYS QE . . 5.960 4.183 3.876 5.523 . 0 0 "[ . 1 . 2]" 3
249 1 16 LYS QE 1 16 LYS HG2 . . 3.860 2.981 2.034 3.427 . 0 0 "[ . 1 . 2]" 3
250 1 16 LYS QB 1 16 LYS QE . . 4.260 2.687 2.407 3.148 . 0 0 "[ . 1 . 2]" 3
251 1 13 GLU HB2 1 14 SER H . . 3.570 3.204 2.654 3.621 0.051 14 0 "[ . 1 . 2]" 3
252 1 13 GLU H 1 13 GLU HB2 . . 2.970 2.545 2.173 3.600 0.630 15 5 "[ . 1 **+* - 2]" 3
253 1 3 CYS HB3 1 40 CYS HA . . 4.860 3.230 2.760 5.018 0.158 20 0 "[ . 1 . 2]" 3
254 1 20 LYS H 1 20 LYS HG3 . . 3.720 2.442 1.947 3.519 . 0 0 "[ . 1 . 2]" 3
255 1 34 LYS H 1 34 LYS HG3 . . 3.380 2.411 2.372 2.452 . 0 0 "[ . 1 . 2]" 3
256 1 33 CYS H 1 34 LYS HG3 . . 4.590 4.639 4.592 4.676 0.086 16 0 "[ . 1 . 2]" 3
257 1 18 PHE QD 1 21 ASP QB . . 4.150 3.639 2.995 4.053 . 0 0 "[ . 1 . 2]" 3
258 1 18 PHE H 1 18 PHE QD . . 3.960 2.145 2.076 2.209 . 0 0 "[ . 1 . 2]" 3
259 1 6 ARG H 1 32 ASN HA . . 3.880 3.600 3.488 3.676 . 0 0 "[ . 1 . 2]" 3
260 1 6 ARG HG3 1 32 ASN HA . . 3.830 2.471 2.407 2.618 . 0 0 "[ . 1 . 2]" 3
261 1 6 ARG HG2 1 32 ASN HA . . 4.040 1.937 1.916 1.976 . 0 0 "[ . 1 . 2]" 3
262 1 6 ARG QB 1 32 ASN HA . . 3.740 3.809 3.769 3.874 0.134 19 0 "[ . 1 . 2]" 3
263 1 7 ALA H 1 32 ASN HA . . 5.180 3.467 3.400 3.567 . 0 0 "[ . 1 . 2]" 3
264 1 34 LYS HB2 1 34 LYS QE . . 4.960 3.656 3.015 4.335 . 0 0 "[ . 1 . 2]" 3
265 1 35 LYS HB2 1 35 LYS QG . . 2.400 2.283 2.146 2.457 0.057 19 0 "[ . 1 . 2]" 3
266 1 35 LYS HB2 1 35 LYS QE . . 4.830 3.971 2.828 4.321 . 0 0 "[ . 1 . 2]" 3
267 1 35 LYS HB2 1 36 THR H . . 4.070 3.627 3.334 3.824 . 0 0 "[ . 1 . 2]" 3
268 1 35 LYS HA 1 35 LYS HB2 . . 2.940 2.506 2.420 2.664 . 0 0 "[ . 1 . 2]" 3
269 1 5 ASP H 1 35 LYS HB2 . . 4.290 3.473 2.398 3.918 . 0 0 "[ . 1 . 2]" 3
270 1 35 LYS H 1 35 LYS HB2 . . 3.060 2.678 2.320 2.875 . 0 0 "[ . 1 . 2]" 3
271 1 27 VAL MG1 1 28 LYS HA . . 3.860 3.620 3.369 3.763 . 0 0 "[ . 1 . 2]" 3
272 1 27 VAL HA 1 27 VAL MG1 . . 3.050 2.270 2.213 2.359 . 0 0 "[ . 1 . 2]" 3
273 1 27 VAL MG1 1 28 LYS H . . 3.820 3.475 3.316 3.550 . 0 0 "[ . 1 . 2]" 3
274 1 35 LYS HB2 1 35 LYS QD . . 3.420 2.564 2.158 2.947 . 0 0 "[ . 1 . 2]" 3
275 1 5 ASP H 1 35 LYS QD . . 5.120 4.132 2.532 4.674 . 0 0 "[ . 1 . 2]" 3
276 1 35 LYS H 1 35 LYS QD . 2.980 4.170 4.118 4.061 4.314 0.144 19 0 "[ . 1 . 2]" 3
277 1 13 GLU HG2 1 36 THR MG . . 4.980 4.160 2.881 5.074 0.094 15 0 "[ . 1 . 2]" 3
278 1 12 CYS HB3 1 36 THR MG . . 3.190 2.193 2.107 2.334 . 0 0 "[ . 1 . 2]" 3
279 1 36 THR MG 1 37 CYS H . . 4.070 3.763 3.453 3.875 . 0 0 "[ . 1 . 2]" 3
280 1 33 CYS HB2 1 36 THR MG . . 4.270 3.967 3.836 4.046 . 0 0 "[ . 1 . 2]" 3
281 1 36 THR H 1 36 THR MG . . 4.400 3.756 3.738 3.770 . 0 0 "[ . 1 . 2]" 3
282 1 36 THR HA 1 36 THR MG . . 2.930 2.372 2.244 2.417 . 0 0 "[ . 1 . 2]" 3
283 1 36 THR MG 1 38 GLY H . . 5.820 5.118 4.560 5.236 . 0 0 "[ . 1 . 2]" 3
284 1 12 CYS HB2 1 36 THR MG . . 3.720 2.949 2.770 3.125 . 0 0 "[ . 1 . 2]" 3
285 1 16 LYS QD 1 36 THR MG . . 3.550 3.476 2.264 3.661 0.111 7 0 "[ . 1 . 2]" 3
286 1 16 LYS HG2 1 36 THR MG . . 3.920 3.990 3.952 4.024 0.104 2 0 "[ . 1 . 2]" 3
287 1 33 CYS HB3 1 36 THR MG . . 3.920 3.462 3.385 3.517 . 0 0 "[ . 1 . 2]" 3
288 1 5 ASP H 1 36 THR H . . 6.000 5.280 4.713 5.393 . 0 0 "[ . 1 . 2]" 3
289 1 4 SER HB2 1 5 ASP H . . 3.460 3.065 1.942 3.587 0.127 11 0 "[ . 1 . 2]" 3
290 1 4 SER H 1 5 ASP H . . 4.640 4.354 4.338 4.359 . 0 0 "[ . 1 . 2]" 3
291 1 5 ASP H 1 35 LYS H . . 4.750 4.468 3.639 4.686 . 0 0 "[ . 1 . 2]" 3
292 1 5 ASP H 1 6 ARG HD2 . . 4.350 4.461 4.430 4.503 0.153 20 0 "[ . 1 . 2]" 3
293 1 17 SER HB3 1 18 PHE H . . 4.450 3.745 3.226 4.468 0.018 2 0 "[ . 1 . 2]" 3
294 1 16 LYS H 1 18 PHE H . . 4.950 3.874 3.731 3.940 . 0 0 "[ . 1 . 2]" 3
295 1 17 SER HB2 1 18 PHE H . . 4.600 3.926 3.403 4.437 . 0 0 "[ . 1 . 2]" 3
296 1 10 HIS H 1 11 ILE H . . 3.190 2.519 2.457 2.562 . 0 0 "[ . 1 . 2]" 3
297 1 11 ILE H 1 12 CYS H . . 3.310 2.624 2.426 2.716 . 0 0 "[ . 1 . 2]" 3
298 1 7 ALA MB 1 11 ILE H . . 4.460 3.721 3.503 3.828 . 0 0 "[ . 1 . 2]" 3
299 1 11 ILE H 1 14 SER H . . 5.480 4.563 4.481 4.628 . 0 0 "[ . 1 . 2]" 3
300 1 29 LEU HB3 1 30 ARG H . . 3.570 3.226 3.186 3.262 . 0 0 "[ . 1 . 2]" 3
301 1 26 GLY HA2 1 29 LEU HB3 . . 3.670 3.984 3.968 3.996 0.326 19 0 "[ . 1 . 2]" 3
302 1 19 CYS HA 1 29 LEU HB3 . . 3.880 2.670 2.557 2.854 . 0 0 "[ . 1 . 2]" 3
303 1 29 LEU HA 1 29 LEU HB3 . . 3.010 2.625 2.616 2.633 . 0 0 "[ . 1 . 2]" 3
304 1 24 ARG HA 1 27 VAL H . . 3.890 3.416 3.309 3.593 . 0 0 "[ . 1 . 2]" 3
305 1 24 ARG HA 1 24 ARG HE . . 6.000 5.043 2.401 6.052 0.052 20 0 "[ . 1 . 2]" 3
306 1 24 ARG HA 1 24 ARG QD . . 4.230 3.769 3.249 4.223 . 0 0 "[ . 1 . 2]" 3
307 1 18 PHE HB3 1 19 CYS H . . 4.820 4.367 4.195 4.432 . 0 0 "[ . 1 . 2]" 3
308 1 19 CYS H 1 21 ASP H . . 4.420 4.201 4.079 4.371 . 0 0 "[ . 1 . 2]" 3
309 1 19 CYS H 1 19 CYS QB . 2.950 3.380 2.182 2.154 2.233 0.796 20 20 [***********-*******+] 3
310 1 18 PHE H 1 19 CYS H . . 3.020 2.444 2.293 2.549 . 0 0 "[ . 1 . 2]" 3
311 1 18 PHE HB2 1 19 CYS H . . 3.800 3.725 3.475 3.825 0.025 15 0 "[ . 1 . 2]" 3
312 1 21 ASP H 1 26 GLY HA2 . . 4.530 3.254 3.031 3.509 . 0 0 "[ . 1 . 2]" 3
313 1 22 SER H 1 22 SER HB2 . . 3.590 2.940 2.190 3.584 . 0 0 "[ . 1 . 2]" 3
314 1 34 LYS HA 1 39 LEU MD1 . . 3.680 1.876 1.871 1.898 . 0 0 "[ . 1 . 2]" 3
315 1 34 LYS HA 1 36 THR H . . 6.000 5.084 4.952 5.127 . 0 0 "[ . 1 . 2]" 3
316 1 34 LYS HA 1 34 LYS HG3 . . 3.560 3.672 3.643 3.690 0.130 16 0 "[ . 1 . 2]" 3
317 1 34 LYS HA 1 34 LYS QE . . 4.900 4.373 3.710 4.900 0.000 12 0 "[ . 1 . 2]" 3
318 1 34 LYS HA 1 34 LYS QD . . 3.420 3.542 3.480 3.596 0.176 3 0 "[ . 1 . 2]" 3
319 1 34 LYS HA 1 37 CYS HB2 . . 3.540 3.269 3.093 3.430 . 0 0 "[ . 1 . 2]" 3
320 1 34 LYS HA 1 34 LYS HB3 . 2.740 2.980 2.389 2.374 2.401 0.366 12 0 "[ . 1 . 2]" 3
321 1 33 CYS H 1 34 LYS HA . . 5.340 4.205 4.181 4.246 . 0 0 "[ . 1 . 2]" 3
322 1 3 CYS H 1 3 CYS HB2 . . 3.340 3.050 2.872 3.279 . 0 0 "[ . 1 . 2]" 3
323 1 3 CYS HB2 1 4 SER H . . 4.100 4.170 4.111 4.301 0.201 10 0 "[ . 1 . 2]" 3
324 1 7 ALA MB 1 32 ASN HD22 . . 6.000 4.840 4.745 5.077 . 0 0 "[ . 1 . 2]" 3
325 1 20 LYS H 1 20 LYS HG2 . . 3.430 2.555 1.911 2.882 . 0 0 "[ . 1 . 2]" 3
326 1 16 LYS QD 1 16 LYS HG3 . . 2.400 2.403 2.144 2.496 0.096 8 0 "[ . 1 . 2]" 3
327 1 16 LYS QD 1 17 SER H . . 5.380 3.924 3.511 4.060 . 0 0 "[ . 1 . 2]" 3
328 1 13 GLU HA 1 13 GLU HG2 . . 3.770 2.629 2.110 3.702 . 0 0 "[ . 1 . 2]" 3
329 1 13 GLU HA 1 36 THR MG . . 3.320 3.020 2.850 3.263 . 0 0 "[ . 1 . 2]" 3
330 1 13 GLU HA 1 13 GLU HG3 . . 3.680 3.351 2.337 3.813 0.133 13 0 "[ . 1 . 2]" 3
331 1 15 PHE H 1 15 PHE HB2 . . 2.890 2.729 2.586 2.846 . 0 0 "[ . 1 . 2]" 3
332 1 15 PHE HB2 1 18 PHE QD . . 5.640 3.954 3.664 4.565 . 0 0 "[ . 1 . 2]" 3
333 1 24 ARG HB2 1 25 ASN H . . 3.950 3.141 2.459 3.950 . 0 0 "[ . 1 . 2]" 3
334 1 25 ASN H 1 26 GLY H . . 3.090 2.791 2.631 2.843 . 0 0 "[ . 1 . 2]" 3
335 1 23 GLY HA3 1 25 ASN H . . 4.410 3.452 3.281 3.651 . 0 0 "[ . 1 . 2]" 3
336 1 25 ASN H 1 27 VAL H . . 4.770 4.391 4.322 4.465 . 0 0 "[ . 1 . 2]" 3
337 1 24 ARG HG2 1 25 ASN H . . 4.270 3.446 1.934 4.511 0.241 18 0 "[ . 1 . 2]" 3
338 1 25 ASN H 1 25 ASN HD21 . . 4.810 3.383 2.118 4.822 0.012 2 0 "[ . 1 . 2]" 3
339 1 25 ASN H 1 28 LYS H . . 5.790 4.865 4.796 4.970 . 0 0 "[ . 1 . 2]" 3
340 1 24 ARG HG3 1 25 ASN H . . 4.510 3.551 1.973 4.510 . 0 0 "[ . 1 . 2]" 3
341 1 12 CYS HB3 1 33 CYS HA . . 4.480 4.344 4.214 4.490 0.010 17 0 "[ . 1 . 2]" 3
342 1 32 ASN QB 1 33 CYS HA . . 4.700 4.361 4.340 4.378 . 0 0 "[ . 1 . 2]" 3
343 1 33 CYS HA 1 36 THR H . . 4.970 3.582 3.457 3.701 . 0 0 "[ . 1 . 2]" 3
344 1 11 ILE HA 1 11 ILE MD . . 3.670 2.541 2.366 2.742 . 0 0 "[ . 1 . 2]" 3
345 1 8 HIS H 1 11 ILE MD . . 4.150 4.248 4.194 4.282 0.132 7 0 "[ . 1 . 2]" 3
346 1 11 ILE MD 1 12 CYS H . . 5.200 4.869 4.819 4.942 . 0 0 "[ . 1 . 2]" 3
347 1 8 HIS HB2 1 11 ILE MD . . 5.930 3.425 3.377 3.458 . 0 0 "[ . 1 . 2]" 3
348 1 11 ILE H 1 11 ILE MD . . 4.360 3.830 3.774 3.962 . 0 0 "[ . 1 . 2]" 3
349 1 11 ILE MD 1 15 PHE QD . . 3.690 3.728 3.451 3.789 0.099 7 0 "[ . 1 . 2]" 3
350 1 11 ILE MD 1 14 SER H . . 5.680 5.693 5.599 5.731 0.051 15 0 "[ . 1 . 2]" 3
351 1 12 CYS HA 1 29 LEU QD . . 4.340 2.494 2.426 2.636 . 0 0 "[ . 1 . 2]" 3
352 1 11 ILE MD 1 32 ASN HD21 . . 5.760 5.871 5.829 5.904 0.144 19 0 "[ . 1 . 2]" 3
353 1 35 LYS H 1 35 LYS QG . . 4.050 4.065 3.949 4.110 0.060 2 0 "[ . 1 . 2]" 3
354 1 35 LYS H 1 35 LYS QE . . 5.230 5.164 4.671 5.243 0.013 10 0 "[ . 1 . 2]" 3
355 1 35 LYS H 1 36 THR H . . 3.060 2.457 2.333 2.593 . 0 0 "[ . 1 . 2]" 3
356 1 35 LYS H 1 36 THR HA . . 5.230 5.057 4.973 5.173 . 0 0 "[ . 1 . 2]" 3
357 1 34 LYS HG3 1 35 LYS H . . 4.640 4.420 4.325 4.472 . 0 0 "[ . 1 . 2]" 3
358 1 33 CYS HA 1 35 LYS H . . 4.390 3.064 3.048 3.136 . 0 0 "[ . 1 . 2]" 3
359 1 27 VAL HA 1 31 ALA H . . 5.050 4.635 4.620 4.648 . 0 0 "[ . 1 . 2]" 3
360 1 27 VAL HA 1 30 ARG H . . 4.260 3.565 3.527 3.594 . 0 0 "[ . 1 . 2]" 3
361 1 27 VAL HA 1 29 LEU H . . 5.720 4.097 4.026 4.149 . 0 0 "[ . 1 . 2]" 3
362 1 27 VAL HA 1 30 ARG HB3 . . 4.830 4.881 4.844 4.915 0.085 20 0 "[ . 1 . 2]" 3
363 1 27 VAL H 1 28 LYS QB . . 4.660 4.724 4.708 4.735 0.075 19 0 "[ . 1 . 2]" 3
364 1 28 LYS H 1 28 LYS QB . . 2.700 2.384 2.367 2.396 . 0 0 "[ . 1 . 2]" 3
365 1 28 LYS QB 1 32 ASN HD21 . . 4.500 2.470 2.297 2.774 . 0 0 "[ . 1 . 2]" 3
366 1 40 CYS H 1 40 CYS HB2 . . 3.370 2.677 2.659 2.901 . 0 0 "[ . 1 . 2]" 3
367 1 4 SER HA 1 35 LYS QG . . 3.810 3.402 3.200 3.565 . 0 0 "[ . 1 . 2]" 3
368 1 3 CYS H 1 4 SER HA . . 6.000 5.463 5.252 5.617 . 0 0 "[ . 1 . 2]" 3
369 1 4 SER HA 1 35 LYS HB2 . . 3.370 1.987 1.953 2.019 . 0 0 "[ . 1 . 2]" 3
370 1 4 SER HA 1 5 ASP H . . 2.770 2.644 2.606 2.718 . 0 0 "[ . 1 . 2]" 3
371 1 4 SER HA 1 35 LYS H . . 4.860 3.878 3.330 4.142 . 0 0 "[ . 1 . 2]" 3
372 1 31 ALA HA 1 34 LYS QD . . 5.160 3.462 2.882 4.018 . 0 0 "[ . 1 . 2]" 3
373 1 34 LYS H 1 34 LYS QD . . 4.070 4.056 4.027 4.100 0.030 20 0 "[ . 1 . 2]" 3
374 1 38 GLY QA 1 39 LEU MD2 . . 5.240 4.887 4.836 4.980 . 0 0 "[ . 1 . 2]" 3
375 1 37 CYS HB3 1 39 LEU MD2 . . 4.670 4.281 3.260 4.463 . 0 0 "[ . 1 . 2]" 3
376 1 39 LEU HB3 1 39 LEU MD2 . . 3.520 2.158 2.020 2.212 . 0 0 "[ . 1 . 2]" 3
377 1 30 ARG HD2 1 39 LEU MD2 . . 5.110 2.083 1.892 2.285 . 0 0 "[ . 1 . 2]" 3
378 1 37 CYS HB2 1 39 LEU MD2 . . 4.890 4.363 3.807 4.540 . 0 0 "[ . 1 . 2]" 3
379 1 39 LEU H 1 39 LEU MD2 . . 4.350 4.346 4.197 4.364 0.014 14 0 "[ . 1 . 2]" 3
380 1 39 LEU MD2 1 40 CYS H . . 5.480 5.081 5.062 5.108 . 0 0 "[ . 1 . 2]" 3
381 1 24 ARG HB3 1 25 ASN H . . 3.900 3.855 3.599 3.939 0.039 20 0 "[ . 1 . 2]" 3
382 1 17 SER H 1 18 PHE QD . . 4.540 3.001 2.911 3.099 . 0 0 "[ . 1 . 2]" 3
383 1 17 SER H 1 17 SER HB3 . . 3.480 2.938 2.276 3.568 0.088 7 0 "[ . 1 . 2]" 3
384 1 17 SER H 1 18 PHE H . . 3.180 2.510 2.483 2.551 . 0 0 "[ . 1 . 2]" 3
385 1 17 SER H 1 19 CYS H . . 4.900 4.228 4.179 4.273 . 0 0 "[ . 1 . 2]" 3
386 1 7 ALA MB 1 8 HIS H . . 3.220 2.340 2.274 2.389 . 0 0 "[ . 1 . 2]" 3
387 1 6 ARG HD3 1 7 ALA MB . . 5.430 5.229 5.126 5.316 . 0 0 "[ . 1 . 2]" 3
388 1 7 ALA MB 1 12 CYS H . . 4.010 3.110 3.014 3.305 . 0 0 "[ . 1 . 2]" 3
389 1 6 ARG HD2 1 7 ALA MB . . 5.580 5.461 5.339 5.583 0.003 19 0 "[ . 1 . 2]" 3
390 1 7 ALA H 1 7 ALA MB . . 2.810 2.083 2.059 2.101 . 0 0 "[ . 1 . 2]" 3
391 1 11 ILE HA 1 15 PHE QD . . 4.190 3.180 2.794 3.386 . 0 0 "[ . 1 . 2]" 3
392 1 15 PHE H 1 15 PHE QD . . 4.000 2.997 2.564 3.493 . 0 0 "[ . 1 . 2]" 3
393 1 11 ILE MG 1 15 PHE QD . . 3.710 2.636 2.233 2.890 . 0 0 "[ . 1 . 2]" 3
394 1 14 SER HB3 1 15 PHE QD . . 4.390 3.056 2.386 4.018 . 0 0 "[ . 1 . 2]" 3
395 1 15 PHE QD 1 18 PHE HB2 . . 5.120 3.765 2.728 4.263 . 0 0 "[ . 1 . 2]" 3
396 1 14 SER H 1 15 PHE QD . . 4.710 4.555 4.178 4.716 0.006 13 0 "[ . 1 . 2]" 3
397 1 14 SER HB2 1 15 PHE QD . . 4.090 3.494 2.528 4.125 0.035 7 0 "[ . 1 . 2]" 3
398 1 30 ARG HB3 1 30 ARG HE . . 3.820 3.728 3.715 3.746 . 0 0 "[ . 1 . 2]" 3
399 1 37 CYS H 1 37 CYS HB2 . . 2.850 2.426 2.332 2.510 . 0 0 "[ . 1 . 2]" 3
400 1 6 ARG HD2 1 33 CYS HA . . 4.460 4.418 4.240 4.516 0.056 17 0 "[ . 1 . 2]" 3
401 1 31 ALA HA 1 34 LYS QE . . 4.150 3.059 1.933 4.159 0.009 7 0 "[ . 1 . 2]" 3
402 1 9 GLY HA3 1 10 HIS H . . 2.830 2.553 2.477 2.653 . 0 0 "[ . 1 . 2]" 3
403 1 12 CYS HB2 1 36 THR HB . . 3.740 3.811 3.780 3.849 0.109 12 0 "[ . 1 . 2]" 3
404 1 9 GLY HA3 1 11 ILE H . . 4.320 4.105 4.010 4.234 . 0 0 "[ . 1 . 2]" 3
405 1 33 CYS HA 1 36 THR HB . . 4.640 4.125 4.064 4.178 . 0 0 "[ . 1 . 2]" 3
406 1 10 HIS H 1 10 HIS HB3 . . 3.760 3.149 2.409 3.604 . 0 0 "[ . 1 . 2]" 3
407 1 10 HIS HB3 1 11 ILE H . . 4.640 3.950 3.244 4.301 . 0 0 "[ . 1 . 2]" 3
408 1 9 GLY HA2 1 10 HIS H . . 3.510 3.567 3.561 3.570 0.060 16 0 "[ . 1 . 2]" 3
409 1 15 PHE HA 1 18 PHE QE . . 4.960 2.889 2.768 3.298 . 0 0 "[ . 1 . 2]" 3
410 1 5 ASP HA 1 36 THR H . . 5.830 4.343 4.285 4.421 . 0 0 "[ . 1 . 2]" 3
411 1 15 PHE HA 1 17 SER H . . 4.140 3.441 3.315 3.748 . 0 0 "[ . 1 . 2]" 3
412 1 15 PHE H 1 16 LYS H . . 2.980 2.749 2.454 2.940 . 0 0 "[ . 1 . 2]" 3
413 1 14 SER HA 1 16 LYS H . . 4.580 4.351 4.121 4.511 . 0 0 "[ . 1 . 2]" 3
414 1 15 PHE HB3 1 16 LYS H . . 5.020 4.459 4.419 4.473 . 0 0 "[ . 1 . 2]" 3
415 1 16 LYS H 1 36 THR MG . . 4.420 4.274 4.095 4.470 0.050 1 0 "[ . 1 . 2]" 3
416 1 16 LYS H 1 16 LYS QD . . 4.220 4.107 4.034 4.352 0.132 17 0 "[ . 1 . 2]" 3
417 1 13 GLU HA 1 16 LYS H . . 4.010 3.476 3.281 3.667 . 0 0 "[ . 1 . 2]" 3
418 1 15 PHE HB2 1 16 LYS H . . 4.470 4.263 4.220 4.294 . 0 0 "[ . 1 . 2]" 3
419 1 16 LYS H 1 17 SER H . . 3.520 2.526 2.487 2.630 . 0 0 "[ . 1 . 2]" 3
420 1 16 LYS H 1 29 LEU QD . . 4.850 4.065 3.984 4.149 . 0 0 "[ . 1 . 2]" 3
421 1 26 GLY H 1 26 GLY HA3 . . 2.790 2.299 2.298 2.300 . 0 0 "[ . 1 . 2]" 3
422 1 26 GLY HA3 1 27 VAL H . . 3.460 2.728 2.709 2.747 . 0 0 "[ . 1 . 2]" 3
423 1 26 GLY HA3 1 27 VAL HA . . 5.000 4.321 4.318 4.324 . 0 0 "[ . 1 . 2]" 3
424 1 26 GLY HA3 1 28 LYS H . . 5.160 4.799 4.784 4.810 . 0 0 "[ . 1 . 2]" 3
425 1 5 ASP HA 1 6 ARG H . . 2.760 2.166 2.154 2.198 . 0 0 "[ . 1 . 2]" 3
426 1 5 ASP HA 1 33 CYS HA . . 3.390 2.346 2.039 2.525 . 0 0 "[ . 1 . 2]" 3
427 1 5 ASP HA 1 35 LYS H . . 3.560 3.387 3.039 3.521 . 0 0 "[ . 1 . 2]" 3
428 1 5 ASP HA 1 7 ALA H . . 4.740 3.682 3.647 3.784 . 0 0 "[ . 1 . 2]" 3
429 1 5 ASP HA 1 34 LYS H . . 3.500 3.287 2.795 3.409 . 0 0 "[ . 1 . 2]" 3
430 1 21 ASP H 1 22 SER H . . 4.900 4.561 4.515 4.589 . 0 0 "[ . 1 . 2]" 3
431 1 22 SER H 1 23 GLY H . . 3.450 2.857 2.386 3.509 0.059 12 0 "[ . 1 . 2]" 3
432 1 2 ALA H 1 2 ALA MB . . 3.590 2.149 2.026 2.249 . 0 0 "[ . 1 . 2]" 3
433 1 2 ALA MB 1 3 CYS H . . 4.130 2.731 1.990 3.551 . 0 0 "[ . 1 . 2]" 3
434 1 30 ARG HB2 1 30 ARG HD3 . 3.830 4.230 3.986 3.978 3.995 . 0 0 "[ . 1 . 2]" 3
435 1 30 ARG HD3 1 30 ARG HE . . 2.840 2.880 2.873 2.883 0.043 16 0 "[ . 1 . 2]" 3
436 1 30 ARG HD3 1 39 LEU MD2 . . 4.360 2.944 2.218 3.149 . 0 0 "[ . 1 . 2]" 3
437 1 30 ARG HB3 1 30 ARG HD3 . . 3.140 3.202 3.196 3.207 0.067 13 0 "[ . 1 . 2]" 3
438 1 18 PHE H 1 18 PHE HB2 . . 2.900 2.504 2.424 2.561 . 0 0 "[ . 1 . 2]" 3
439 1 20 LYS H 1 21 ASP H . . 3.010 2.624 2.511 2.681 . 0 0 "[ . 1 . 2]" 3
440 1 19 CYS QB 1 20 LYS H . . 3.650 2.964 2.757 3.067 . 0 0 "[ . 1 . 2]" 3
441 1 19 CYS H 1 20 LYS H . . 3.400 2.596 2.514 2.675 . 0 0 "[ . 1 . 2]" 3
442 1 20 LYS H 1 20 LYS QD . . 4.170 3.796 2.924 4.170 0.000 15 0 "[ . 1 . 2]" 3
443 1 18 PHE HB3 1 29 LEU QD . . 3.510 2.639 2.308 2.764 . 0 0 "[ . 1 . 2]" 3
444 1 29 LEU QD 1 30 ARG H . . 4.650 4.042 4.022 4.063 . 0 0 "[ . 1 . 2]" 3
445 1 21 ASP H 1 29 LEU QD . . 5.340 3.863 3.709 3.992 . 0 0 "[ . 1 . 2]" 3
446 1 29 LEU QD 1 33 CYS HB2 . . 3.660 3.396 3.244 3.490 . 0 0 "[ . 1 . 2]" 3
447 1 29 LEU QD 1 32 ASN HD22 . . 6.000 5.928 5.808 6.008 0.008 3 0 "[ . 1 . 2]" 3
448 1 29 LEU H 1 29 LEU QD . . 3.880 3.334 3.322 3.357 . 0 0 "[ . 1 . 2]" 3
449 1 15 PHE HB3 1 29 LEU QD . . 3.170 2.324 1.869 2.651 . 0 0 "[ . 1 . 2]" 3
450 1 26 GLY HA2 1 29 LEU QD . . 4.280 2.073 2.052 2.103 . 0 0 "[ . 1 . 2]" 3
451 1 19 CYS H 1 29 LEU QD . . 4.040 2.899 2.711 3.007 . 0 0 "[ . 1 . 2]" 3
452 1 15 PHE HB2 1 29 LEU QD . . 3.010 2.054 1.900 2.205 . 0 0 "[ . 1 . 2]" 3
453 1 25 ASN H 1 29 LEU QD . . 6.000 5.389 5.263 5.479 . 0 0 "[ . 1 . 2]" 3
454 1 17 SER H 1 29 LEU QD . . 6.000 4.506 4.404 4.723 . 0 0 "[ . 1 . 2]" 3
455 1 26 GLY HA3 1 29 LEU QD . . 3.470 3.619 3.597 3.639 0.169 2 0 "[ . 1 . 2]" 3
456 1 18 PHE HB2 1 29 LEU QD . . 3.210 1.890 1.882 1.900 . 0 0 "[ . 1 . 2]" 3
457 1 29 LEU QD 1 32 ASN H . . 4.810 4.979 4.958 5.006 0.196 20 0 "[ . 1 . 2]" 3
458 1 29 LEU HA 1 29 LEU QD . . 2.830 2.032 1.996 2.064 . 0 0 "[ . 1 . 2]" 3
459 1 29 LEU QD 1 33 CYS H . . 4.740 4.616 4.542 4.684 . 0 0 "[ . 1 . 2]" 3
460 1 20 LYS H 1 20 LYS QE . . 6.000 3.824 1.959 4.663 . 0 0 "[ . 1 . 2]" 3
461 1 28 LYS H 1 28 LYS QE . . 6.000 4.603 2.943 5.035 . 0 0 "[ . 1 . 2]" 3
462 1 28 LYS H 1 28 LYS QD . . 4.720 3.478 3.211 4.058 . 0 0 "[ . 1 . 2]" 3
463 1 28 LYS H 1 29 LEU H . . 3.180 2.598 2.586 2.605 . 0 0 "[ . 1 . 2]" 3
464 1 26 GLY HA2 1 28 LYS H . . 4.600 4.607 4.576 4.628 0.028 4 0 "[ . 1 . 2]" 3
465 1 24 ARG HA 1 28 LYS H . . 4.500 3.837 3.672 4.029 . 0 0 "[ . 1 . 2]" 3
466 1 23 GLY HA2 1 25 ASN H . . 4.960 4.524 4.322 4.822 . 0 0 "[ . 1 . 2]" 3
467 1 23 GLY HA2 1 24 ARG H . . 3.140 2.603 2.528 2.812 . 0 0 "[ . 1 . 2]" 3
468 1 10 HIS HA 1 12 CYS H . . 4.420 4.301 4.084 4.439 0.019 20 0 "[ . 1 . 2]" 3
469 1 10 HIS HA 1 10 HIS HB3 . . 2.980 2.596 2.385 3.003 0.023 8 0 "[ . 1 . 2]" 3
470 1 10 HIS HA 1 13 GLU H . . 4.270 3.476 3.306 3.564 . 0 0 "[ . 1 . 2]" 3
471 1 10 HIS HB2 1 10 HIS HE1 . . 5.160 4.911 4.715 5.209 0.049 12 0 "[ . 1 . 2]" 3
472 1 35 LYS HB3 1 35 LYS QZ . . 5.320 4.576 4.049 5.135 . 0 0 "[ . 1 . 2]" 3
473 1 37 CYS HB3 1 39 LEU HG . . 3.870 3.647 2.845 3.771 . 0 0 "[ . 1 . 2]" 3
474 1 38 GLY H 1 39 LEU HG . . 5.160 3.951 3.868 4.161 . 0 0 "[ . 1 . 2]" 3
475 1 37 CYS HB2 1 39 LEU HG . . 3.660 3.299 2.906 3.472 . 0 0 "[ . 1 . 2]" 3
476 1 39 LEU H 1 39 LEU HG . . 3.230 3.262 2.911 3.304 0.074 1 0 "[ . 1 . 2]" 3
477 1 39 LEU HG 1 40 CYS H . . 5.040 4.730 4.553 4.760 . 0 0 "[ . 1 . 2]" 3
478 1 8 HIS H 1 8 HIS HB3 . . 3.750 3.515 3.507 3.523 . 0 0 "[ . 1 . 2]" 3
479 1 30 ARG HA 1 30 ARG HD2 . . 3.770 3.819 3.784 3.847 0.077 4 0 "[ . 1 . 2]" 3
480 1 30 ARG HA 1 33 CYS HB2 . . 4.430 3.961 3.807 4.113 . 0 0 "[ . 1 . 2]" 3
481 1 30 ARG HA 1 30 ARG HD3 . . 4.480 4.018 3.974 4.054 . 0 0 "[ . 1 . 2]" 3
482 1 30 ARG HA 1 32 ASN H . . 5.040 5.026 4.993 5.058 0.018 11 0 "[ . 1 . 2]" 3
483 1 30 ARG HA 1 33 CYS H . . 4.330 3.785 3.723 3.840 . 0 0 "[ . 1 . 2]" 3
484 1 21 ASP HA 1 23 GLY H . . 5.020 3.973 3.558 4.346 . 0 0 "[ . 1 . 2]" 3
485 1 21 ASP HA 1 22 SER H . . 2.800 2.181 2.149 2.212 . 0 0 "[ . 1 . 2]" 3
486 1 35 LYS HA 1 39 LEU H . . 4.550 3.275 3.043 3.503 . 0 0 "[ . 1 . 2]" 3
487 1 38 GLY H 1 39 LEU H . . 3.080 2.995 2.857 3.113 0.033 20 0 "[ . 1 . 2]" 3
488 1 34 LYS HA 1 39 LEU H . . 4.540 4.413 4.281 4.550 0.010 8 0 "[ . 1 . 2]" 3
489 1 39 LEU H 1 40 CYS H . . 2.960 1.884 1.852 1.975 . 0 0 "[ . 1 . 2]" 3
490 1 11 ILE HA 1 14 SER H . . 3.970 3.645 3.434 3.849 . 0 0 "[ . 1 . 2]" 3
491 1 14 SER H 1 16 LYS H . . 4.950 4.419 4.337 4.501 . 0 0 "[ . 1 . 2]" 3
492 1 13 GLU HG3 1 14 SER H . . 5.650 4.275 2.113 5.174 . 0 0 "[ . 1 . 2]" 3
493 1 12 CYS HA 1 15 PHE H . . 4.040 3.809 3.673 3.891 . 0 0 "[ . 1 . 2]" 3
494 1 11 ILE MG 1 12 CYS HA . . 4.270 3.366 3.282 3.493 . 0 0 "[ . 1 . 2]" 3
495 1 12 CYS HA 1 14 SER H . . 4.820 4.686 4.626 4.823 0.003 17 0 "[ . 1 . 2]" 3
496 1 14 SER HB2 1 15 PHE H . . 3.760 3.308 2.761 3.915 0.155 10 0 "[ . 1 . 2]" 3
497 1 14 SER H 1 14 SER HB2 . . 3.120 2.394 2.280 2.509 . 0 0 "[ . 1 . 2]" 3
498 1 16 LYS HG2 1 17 SER H . . 4.110 3.684 3.478 4.185 0.075 17 0 "[ . 1 . 2]" 3
499 1 16 LYS H 1 16 LYS HG2 . . 4.750 2.785 2.324 4.485 . 0 0 "[ . 1 . 2]" 3
500 1 40 CYS H 1 40 CYS HB3 . . 3.920 3.608 3.591 3.904 . 0 0 "[ . 1 . 2]" 3
501 1 39 LEU MD1 1 40 CYS H . . 5.020 4.947 4.649 5.045 0.025 1 0 "[ . 1 . 2]" 3
502 1 38 GLY QA 1 40 CYS H . . 4.010 3.149 3.134 3.164 . 0 0 "[ . 1 . 2]" 3
503 1 39 LEU HB3 1 40 CYS H . . 4.150 4.243 4.169 4.287 0.137 1 0 "[ . 1 . 2]" 3
504 1 25 ASN HB2 1 26 GLY H . . 3.670 2.774 2.503 2.896 . 0 0 "[ . 1 . 2]" 3
505 1 25 ASN H 1 25 ASN HB2 . . 3.020 2.301 2.182 2.783 . 0 0 "[ . 1 . 2]" 3
506 1 25 ASN HB2 1 25 ASN HD21 . . 3.410 2.345 2.114 3.422 0.012 2 0 "[ . 1 . 2]" 3
507 1 34 LYS HB3 1 34 LYS HG2 . . 3.000 2.726 2.716 2.741 . 0 0 "[ . 1 . 2]" 3
508 1 34 LYS HB3 1 34 LYS QE . . 3.480 3.483 3.374 3.580 0.100 13 0 "[ . 1 . 2]" 3
509 1 31 ALA HA 1 34 LYS HB3 . . 5.110 5.221 5.194 5.261 0.151 16 0 "[ . 1 . 2]" 3
510 1 34 LYS H 1 34 LYS HB3 . 3.430 3.540 3.579 3.576 3.585 0.045 20 0 "[ . 1 . 2]" 3
511 1 12 CYS HB3 1 33 CYS HB3 . . 3.050 2.228 2.111 2.357 . 0 0 "[ . 1 . 2]" 3
512 1 33 CYS HB3 1 36 THR H . . 4.400 2.908 2.874 2.967 . 0 0 "[ . 1 . 2]" 3
513 1 33 CYS HB3 1 36 THR HB . . 2.880 1.964 1.930 1.992 . 0 0 "[ . 1 . 2]" 3
514 1 33 CYS HB3 1 34 LYS H . . 5.820 4.406 4.374 4.426 . 0 0 "[ . 1 . 2]" 3
515 1 32 ASN H 1 32 ASN HD22 . . 4.520 3.797 3.721 3.857 . 0 0 "[ . 1 . 2]" 3
516 1 28 LYS HA 1 32 ASN H . . 4.750 3.693 3.599 3.852 . 0 0 "[ . 1 . 2]" 3
517 1 32 ASN H 1 32 ASN HD21 . . 3.900 3.076 3.014 3.119 . 0 0 "[ . 1 . 2]" 3
518 1 32 ASN H 1 33 CYS H . . 2.870 2.467 2.432 2.483 . 0 0 "[ . 1 . 2]" 3
519 1 11 ILE HA 1 11 ILE HG13 . . 3.800 3.733 3.717 3.772 . 0 0 "[ . 1 . 2]" 3
520 1 10 HIS H 1 11 ILE HG13 . . 5.810 4.910 4.715 5.110 . 0 0 "[ . 1 . 2]" 3
521 1 11 ILE HG13 1 12 CYS H . . 4.820 4.618 4.465 4.773 . 0 0 "[ . 1 . 2]" 3
522 1 11 ILE H 1 11 ILE HG13 . . 3.360 3.207 3.053 3.390 0.030 1 0 "[ . 1 . 2]" 3
523 1 32 ASN QB 1 32 ASN HD21 . . 3.040 2.088 2.087 2.088 . 0 0 "[ . 1 . 2]" 3
524 1 28 LYS HA 1 32 ASN HD21 . . 4.400 3.723 3.543 3.967 . 0 0 "[ . 1 . 2]" 3
525 1 7 ALA MB 1 32 ASN HD21 . . 4.370 3.981 3.871 4.183 . 0 0 "[ . 1 . 2]" 3
526 1 29 LEU HA 1 32 ASN HD21 . . 5.090 3.792 3.689 3.889 . 0 0 "[ . 1 . 2]" 3
527 1 35 LYS HB3 1 35 LYS QG . . 2.580 2.327 2.161 2.522 . 0 0 "[ . 1 . 2]" 3
528 1 35 LYS HB3 1 36 THR H . . 3.030 2.270 2.196 2.435 . 0 0 "[ . 1 . 2]" 3
529 1 5 ASP H 1 35 LYS HB3 . . 3.670 3.641 3.357 3.790 0.120 10 0 "[ . 1 . 2]" 3
530 1 35 LYS H 1 35 LYS HB3 . . 2.830 2.576 2.425 2.866 0.036 19 0 "[ . 1 . 2]" 3
531 1 27 VAL H 1 27 VAL MG2 . . 2.840 2.033 1.914 2.223 . 0 0 "[ . 1 . 2]" 3
532 1 24 ARG HA 1 27 VAL MG2 . . 3.470 2.741 2.525 3.061 . 0 0 "[ . 1 . 2]" 3
533 1 25 ASN H 1 27 VAL MG2 . . 6.000 4.930 4.757 5.176 . 0 0 "[ . 1 . 2]" 3
534 1 27 VAL HA 1 27 VAL MG2 . . 2.930 2.387 2.307 2.424 . 0 0 "[ . 1 . 2]" 3
535 1 27 VAL MG2 1 28 LYS H . . 4.120 3.690 3.630 3.797 . 0 0 "[ . 1 . 2]" 3
536 1 24 ARG H 1 27 VAL MG2 . . 5.480 4.364 4.223 4.716 . 0 0 "[ . 1 . 2]" 3
537 1 36 THR HB 1 37 CYS H . . 3.470 2.881 2.447 2.974 . 0 0 "[ . 1 . 2]" 3
538 1 36 THR H 1 36 THR HB . . 2.880 2.692 2.582 2.782 . 0 0 "[ . 1 . 2]" 3
539 1 35 LYS H 1 36 THR HB . . 5.280 4.587 4.510 4.624 . 0 0 "[ . 1 . 2]" 3
540 1 4 SER H 1 4 SER HB3 . . 4.060 3.742 3.228 3.924 . 0 0 "[ . 1 . 2]" 3
541 1 4 SER HB3 1 5 ASP H . . 3.250 2.550 1.925 3.271 0.021 19 0 "[ . 1 . 2]" 3
542 1 34 LYS HB2 1 34 LYS QZ . . 4.700 4.222 3.752 4.767 0.067 3 0 "[ . 1 . 2]" 3
543 1 34 LYS HG3 1 34 LYS QZ . . 4.340 3.412 2.413 4.038 . 0 0 "[ . 1 . 2]" 3
544 1 24 ARG H 1 24 ARG HG3 . . 3.980 3.005 2.311 3.894 . 0 0 "[ . 1 . 2]" 3
545 1 17 SER H 1 17 SER HB2 . . 3.300 2.636 2.182 3.485 0.185 18 0 "[ . 1 . 2]" 3
546 1 10 HIS H 1 11 ILE HB . . 6.000 4.823 4.753 4.872 . 0 0 "[ . 1 . 2]" 3
547 1 11 ILE HB 1 12 CYS H . . 3.470 2.547 2.430 2.715 . 0 0 "[ . 1 . 2]" 3
548 1 11 ILE H 1 11 ILE HB . . 2.950 2.502 2.476 2.530 . 0 0 "[ . 1 . 2]" 3
549 1 29 LEU HA 1 31 ALA H . . 5.270 3.855 3.811 3.892 . 0 0 "[ . 1 . 2]" 3
550 1 29 LEU HA 1 32 ASN QB . . 3.320 3.365 3.253 3.434 0.114 18 0 "[ . 1 . 2]" 3
551 1 29 LEU HA 1 29 LEU HG . . 3.640 2.722 2.698 2.751 . 0 0 "[ . 1 . 2]" 3
552 1 29 LEU HA 1 33 CYS HB2 . . 3.820 3.714 3.511 3.850 0.030 8 0 "[ . 1 . 2]" 3
553 1 29 LEU HA 1 32 ASN H . . 3.870 3.656 3.607 3.690 . 0 0 "[ . 1 . 2]" 3
554 1 29 LEU HA 1 33 CYS H . . 4.000 3.752 3.640 3.866 . 0 0 "[ . 1 . 2]" 3
555 1 6 ARG QB 1 32 ASN QB . . 4.390 4.464 4.436 4.506 0.116 19 0 "[ . 1 . 2]" 3
556 1 6 ARG H 1 6 ARG QB . . 2.980 3.095 3.064 3.117 0.137 19 0 "[ . 1 . 2]" 3
557 1 6 ARG QB 1 6 ARG HE . . 4.280 3.085 2.619 3.659 . 0 0 "[ . 1 . 2]" 3
558 1 6 ARG QB 1 7 ALA H . . 3.370 3.472 3.427 3.525 0.155 19 0 "[ . 1 . 2]" 3
559 1 6 ARG HD3 1 7 ALA H . . 4.230 4.260 4.140 4.354 0.124 18 0 "[ . 1 . 2]" 3
560 1 6 ARG HD2 1 7 ALA H . 3.590 4.200 4.093 3.983 4.194 . 0 0 "[ . 1 . 2]" 3
561 1 6 ARG HG2 1 7 ALA H . . 4.490 2.414 2.324 2.582 . 0 0 "[ . 1 . 2]" 3
562 1 24 ARG H 1 24 ARG HG2 . . 3.590 2.305 1.966 3.245 . 0 0 "[ . 1 . 2]" 3
563 1 24 ARG H 1 24 ARG QD . . 4.600 3.744 2.976 4.148 . 0 0 "[ . 1 . 2]" 3
564 1 24 ARG H 1 25 ASN H . . 3.330 2.735 2.537 2.861 . 0 0 "[ . 1 . 2]" 3
565 1 32 ASN QB 1 34 LYS H . . 6.000 5.330 5.298 5.384 . 0 0 "[ . 1 . 2]" 3
566 1 33 CYS HB2 1 34 LYS H . . 5.550 4.363 4.351 4.387 . 0 0 "[ . 1 . 2]" 3
567 1 34 LYS H 1 36 THR H . . 5.980 4.583 4.407 4.645 . 0 0 "[ . 1 . 2]" 3
568 1 5 ASP HB3 1 34 LYS H . . 5.250 5.229 4.896 5.305 0.055 16 0 "[ . 1 . 2]" 3
569 1 33 CYS HA 1 34 LYS H . . 3.270 2.531 2.495 2.559 . 0 0 "[ . 1 . 2]" 3
570 1 34 LYS H 1 35 LYS H . . 3.480 2.641 2.612 2.664 . 0 0 "[ . 1 . 2]" 3
571 1 32 ASN H 1 34 LYS H . . 5.460 5.051 4.997 5.125 . 0 0 "[ . 1 . 2]" 3
572 1 33 CYS H 1 34 LYS H . . 3.470 3.032 2.974 3.108 . 0 0 "[ . 1 . 2]" 3
573 1 3 CYS HA 1 4 SER H . . 2.870 2.153 2.141 2.217 . 0 0 "[ . 1 . 2]" 3
574 1 15 PHE H 1 16 LYS QB . . 4.610 4.255 4.052 4.412 . 0 0 "[ . 1 . 2]" 3
575 1 16 LYS HA 1 16 LYS QB . . 2.720 2.182 2.178 2.206 . 0 0 "[ . 1 . 2]" 3
576 1 16 LYS QB 1 36 THR MG . . 3.060 2.172 2.009 2.602 . 0 0 "[ . 1 . 2]" 3
577 1 13 GLU HA 1 16 LYS QB . . 3.330 2.173 2.095 2.525 . 0 0 "[ . 1 . 2]" 3
578 1 15 PHE HB2 1 16 LYS QB . . 6.000 5.685 5.554 5.736 . 0 0 "[ . 1 . 2]" 3
579 1 16 LYS QB 1 17 SER H . . 3.540 3.408 2.751 3.536 . 0 0 "[ . 1 . 2]" 3
580 1 16 LYS H 1 16 LYS QB . . 2.740 2.584 2.102 2.655 . 0 0 "[ . 1 . 2]" 3
581 1 11 ILE HA 1 13 GLU H . . 4.690 4.649 4.464 4.725 0.035 7 0 "[ . 1 . 2]" 3
582 1 12 CYS HB3 1 13 GLU H . . 3.970 3.676 3.570 3.772 . 0 0 "[ . 1 . 2]" 3
583 1 13 GLU H 1 15 PHE H . . 4.250 4.081 3.853 4.254 0.004 7 0 "[ . 1 . 2]" 3
584 1 13 GLU H 1 13 GLU HB3 . . 3.290 3.089 2.576 3.485 0.195 17 0 "[ . 1 . 2]" 3
585 1 13 GLU H 1 36 THR MG . . 4.420 3.738 3.522 3.935 . 0 0 "[ . 1 . 2]" 3
586 1 11 ILE H 1 13 GLU H . . 4.990 4.215 4.049 4.337 . 0 0 "[ . 1 . 2]" 3
587 1 9 GLY HA2 1 13 GLU H . . 5.020 5.107 5.064 5.130 0.110 9 0 "[ . 1 . 2]" 3
588 1 13 GLU H 1 14 SER H . . 2.950 2.620 2.506 2.714 . 0 0 "[ . 1 . 2]" 3
589 1 13 GLU H 1 13 GLU HG3 . . 4.180 3.633 2.940 4.302 0.122 8 0 "[ . 1 . 2]" 3
590 1 5 ASP HB2 1 6 ARG H . . 4.510 3.947 3.723 4.134 . 0 0 "[ . 1 . 2]" 3
591 1 5 ASP H 1 5 ASP HB2 . . 2.940 2.741 2.423 2.873 . 0 0 "[ . 1 . 2]" 3
592 1 33 CYS H 1 33 CYS HB3 . . 3.960 3.918 3.907 3.928 . 0 0 "[ . 1 . 2]" 3
593 1 20 LYS HB2 1 21 ASP H . . 5.150 4.406 4.363 4.488 . 0 0 "[ . 1 . 2]" 3
594 1 20 LYS H 1 20 LYS HB2 . . 3.770 3.656 3.631 3.710 . 0 0 "[ . 1 . 2]" 3
595 1 15 PHE HB3 1 18 PHE H . . 4.990 3.673 3.564 3.760 . 0 0 "[ . 1 . 2]" 3
596 1 34 LYS H 1 34 LYS QE . . 6.000 4.223 4.103 4.423 . 0 0 "[ . 1 . 2]" 3
597 1 5 ASP HB2 1 7 ALA H . . 4.690 4.675 4.448 4.857 0.167 19 0 "[ . 1 . 2]" 3
598 1 32 ASN H 1 34 LYS HG2 . . 6.000 4.876 4.829 4.918 . 0 0 "[ . 1 . 2]" 3
599 1 27 VAL MG2 1 28 LYS HA . . 6.000 5.357 5.342 5.378 . 0 0 "[ . 1 . 2]" 3
600 1 26 GLY HA2 1 27 VAL MG2 . . 6.000 4.924 4.898 4.983 . 0 0 "[ . 1 . 2]" 3
601 1 7 ALA MB 1 32 ASN QB . . 2.900 1.897 1.871 2.064 . 0 0 "[ . 1 . 2]" 3
602 1 33 CYS HB3 1 36 THR HA . . 4.390 4.533 4.465 4.637 0.247 19 0 "[ . 1 . 2]" 3
603 1 30 ARG HD3 1 37 CYS HA . . 5.090 5.161 5.115 5.237 0.147 20 0 "[ . 1 . 2]" 3
604 1 12 CYS HB2 1 16 LYS QB . . 6.000 4.736 4.615 5.137 . 0 0 "[ . 1 . 2]" 3
605 1 6 ARG HD2 1 34 LYS HG2 . . 5.520 4.978 4.793 5.119 . 0 0 "[ . 1 . 2]" 3
606 1 6 ARG HD3 1 34 LYS HG2 . . 5.630 3.507 3.306 3.599 . 0 0 "[ . 1 . 2]" 3
607 1 5 ASP HB3 1 33 CYS HA . . 4.540 3.214 2.917 3.332 . 0 0 "[ . 1 . 2]" 3
608 1 8 HIS HB3 1 11 ILE MD . . 4.490 4.503 4.454 4.581 0.091 19 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 9
_Distance_constraint_stats_list.Viol_count 31
_Distance_constraint_stats_list.Viol_total 217.252
_Distance_constraint_stats_list.Viol_max 1.456
_Distance_constraint_stats_list.Viol_rms 0.1831
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0603
_Distance_constraint_stats_list.Viol_average_violations_only 0.3504
_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 5 ASP 4.461 0.279 19 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LYS 2.906 1.456 1 2 "[+ . 1 . - 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ARG 3.496 0.526 6 1 "[ .+ 1 . 2]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 CYS 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 7 ALA H 1 8 HIS H . 2.950 . 4.609 4.589 4.625 . 0 0 "[ . 1 . 2]" 4
2 1 19 CYS HA 1 21 ASP QB . 3.400 . 4.470 4.372 4.574 . 0 0 "[ . 1 . 2]" 4
3 1 11 ILE MD 1 16 LYS HA . 4.000 . 8.643 8.523 8.832 . 0 0 "[ . 1 . 2]" 4
4 1 5 ASP H 1 5 ASP HB3 . 3.900 . 3.677 3.621 3.701 0.279 19 0 "[ . 1 . 2]" 4
5 1 21 ASP QB 1 22 SER HB2 . 3.430 . 5.743 4.891 6.425 . 0 0 "[ . 1 . 2]" 4
6 1 29 LEU H 1 29 LEU HB3 . 2.670 . 3.510 3.503 3.517 . 0 0 "[ . 1 . 2]" 4
7 1 16 LYS HA 1 16 LYS QD . 3.730 . 4.079 2.274 4.320 1.456 1 2 "[+ . 1 . - 2]" 4
8 1 24 ARG H 1 24 ARG HB3 . 2.900 . 3.100 2.374 3.596 0.526 6 1 "[ .+ 1 . 2]" 4
9 1 29 LEU QD 1 33 CYS HB3 . 3.720 . 4.248 4.139 4.348 . 0 0 "[ . 1 . 2]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 112.012
_Distance_constraint_stats_list.Viol_max 0.166
_Distance_constraint_stats_list.Viol_rms 0.0593
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0467
_Distance_constraint_stats_list.Viol_average_violations_only 0.0933
_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 CYS 2.582 0.158 20 0 "[ . 1 . 2]"
1 19 CYS 3.019 0.166 17 0 "[ . 1 . 2]"
1 33 CYS 2.582 0.158 20 0 "[ . 1 . 2]"
1 37 CYS 3.019 0.166 17 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 12 CYS SG 1 33 CYS SG . . 2.000 2.109 1.999 2.158 0.158 20 0 "[ . 1 . 2]" 5
2 1 12 CYS SG 1 33 CYS CB . . 3.000 3.020 2.994 3.102 0.102 4 0 "[ . 1 . 2]" 5
3 1 12 CYS CB 1 33 CYS SG . . 3.000 2.920 2.884 2.950 . 0 0 "[ . 1 . 2]" 5
4 1 19 CYS SG 1 37 CYS SG . . 2.000 1.965 1.947 1.975 . 0 0 "[ . 1 . 2]" 5
5 1 19 CYS SG 1 37 CYS CB . . 3.000 3.136 3.110 3.166 0.166 17 0 "[ . 1 . 2]" 5
6 1 19 CYS CB 1 37 CYS SG . . 3.000 3.001 2.967 3.105 0.105 1 0 "[ . 1 . 2]" 5
stop_
save_
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