NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
506262 |
1x4s   |
11363 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1x4s
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 27
_Distance_constraint_stats_list.Viol_count 249
_Distance_constraint_stats_list.Viol_total 37.335
_Distance_constraint_stats_list.Viol_max 0.035
_Distance_constraint_stats_list.Viol_rms 0.0064
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0075
_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 14 CYS 0.214 0.017 10 0 "[ . 1 . 2]"
1 17 CYS 0.064 0.006 15 0 "[ . 1 . 2]"
1 29 CYS 1.045 0.035 19 0 "[ . 1 . 2]"
1 32 CYS 0.232 0.017 19 0 "[ . 1 . 2]"
1 37 CYS 0.066 0.008 10 0 "[ . 1 . 2]"
1 41 CYS 0.090 0.007 16 0 "[ . 1 . 2]"
1 45 HIS 0.220 0.014 15 0 "[ . 1 . 2]"
1 48 CYS 0.365 0.016 18 0 "[ . 1 . 2]"
2 1 ZN 0.210 0.017 10 0 "[ . 1 . 2]"
3 1 ZN 1.229 0.035 19 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 14 CYS SG 2 1 ZN ZN . 2.250 2.350 2.248 2.233 2.259 0.017 10 0 "[ . 1 . 2]" 1
2 1 17 CYS SG 2 1 ZN ZN . 2.250 2.350 2.304 2.251 2.351 0.001 6 0 "[ . 1 . 2]" 1
3 1 37 CYS SG 2 1 ZN ZN . 2.250 2.350 2.278 2.242 2.355 0.008 10 0 "[ . 1 . 2]" 1
4 1 41 CYS SG 2 1 ZN ZN . 2.250 2.350 2.345 2.306 2.357 0.007 16 0 "[ . 1 . 2]" 1
5 1 14 CYS CB 2 1 ZN ZN . 3.220 3.520 3.524 3.515 3.535 0.015 10 0 "[ . 1 . 2]" 1
6 1 17 CYS CB 2 1 ZN ZN . 3.220 3.520 3.487 3.371 3.522 0.002 15 0 "[ . 1 . 2]" 1
7 1 37 CYS CB 2 1 ZN ZN . 3.220 3.520 3.412 3.257 3.519 . 0 0 "[ . 1 . 2]" 1
8 1 41 CYS CB 2 1 ZN ZN . 3.220 3.520 3.449 3.321 3.523 0.003 10 0 "[ . 1 . 2]" 1
9 1 14 CYS SG 1 17 CYS SG . 3.650 3.850 3.794 3.690 3.856 0.006 16 0 "[ . 1 . 2]" 1
10 1 14 CYS SG 1 37 CYS SG . 3.650 3.850 3.843 3.805 3.858 0.008 10 0 "[ . 1 . 2]" 1
11 1 14 CYS SG 1 41 CYS SG . 3.650 3.850 3.680 3.643 3.801 0.007 15 0 "[ . 1 . 2]" 1
12 1 17 CYS SG 1 37 CYS SG . 3.650 3.850 3.656 3.644 3.703 0.006 10 0 "[ . 1 . 2]" 1
13 1 17 CYS SG 1 41 CYS SG . 3.650 3.850 3.709 3.644 3.852 0.006 15 0 "[ . 1 . 2]" 1
14 1 37 CYS SG 1 41 CYS SG . 3.650 3.850 3.756 3.655 3.857 0.007 5 0 "[ . 1 . 2]" 1
15 1 29 CYS SG 3 1 ZN ZN . 2.250 2.350 2.372 2.359 2.385 0.035 19 0 "[ . 1 . 2]" 1
16 1 32 CYS SG 3 1 ZN ZN . 2.250 2.350 2.316 2.247 2.358 0.008 13 0 "[ . 1 . 2]" 1
17 1 45 HIS NE2 3 1 ZN ZN . . 2.050 2.033 1.967 2.063 0.013 19 0 "[ . 1 . 2]" 1
18 1 48 CYS SG 3 1 ZN ZN . 2.250 2.350 2.295 2.246 2.358 0.008 18 0 "[ . 1 . 2]" 1
19 1 29 CYS CB 3 1 ZN ZN . 3.220 3.520 3.198 3.187 3.210 0.033 19 0 "[ . 1 . 2]" 1
20 1 32 CYS CB 3 1 ZN ZN . 3.220 3.520 3.519 3.431 3.537 0.017 19 0 "[ . 1 . 2]" 1
21 1 48 CYS CB 3 1 ZN ZN . 3.220 3.520 3.211 3.204 3.220 0.016 18 0 "[ . 1 . 2]" 1
22 1 29 CYS SG 1 32 CYS SG . 3.650 3.850 3.750 3.644 3.836 0.006 2 0 "[ . 1 . 2]" 1
23 1 29 CYS SG 1 45 HIS NE2 . 3.500 3.700 3.510 3.488 3.633 0.012 19 0 "[ . 1 . 2]" 1
24 1 29 CYS SG 1 48 CYS SG . 3.650 3.850 3.853 3.797 3.860 0.010 19 0 "[ . 1 . 2]" 1
25 1 32 CYS SG 1 45 HIS NE2 . 3.500 3.700 3.496 3.486 3.508 0.014 15 0 "[ . 1 . 2]" 1
26 1 32 CYS SG 1 48 CYS SG . 3.650 3.850 3.803 3.674 3.859 0.009 14 0 "[ . 1 . 2]" 1
27 1 45 HIS NE2 1 48 CYS SG . 3.650 3.700 3.657 3.644 3.685 0.006 19 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 553
_Distance_constraint_stats_list.Viol_count 495
_Distance_constraint_stats_list.Viol_total 926.108
_Distance_constraint_stats_list.Viol_max 0.665
_Distance_constraint_stats_list.Viol_rms 0.0300
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0935
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 MET 0.348 0.092 11 0 "[ . 1 . 2]"
1 9 GLU 0.398 0.092 11 0 "[ . 1 . 2]"
1 10 PRO 0.050 0.049 16 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLY 0.240 0.028 16 0 "[ . 1 . 2]"
1 13 PRO 0.090 0.025 10 0 "[ . 1 . 2]"
1 14 CYS 5.922 0.279 13 0 "[ . 1 . 2]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PHE 3.451 0.289 2 0 "[ . 1 . 2]"
1 17 CYS 3.643 0.180 16 0 "[ . 1 . 2]"
1 18 PRO 2.648 0.137 17 0 "[ . 1 . 2]"
1 19 ALA 0.306 0.066 6 0 "[ . 1 . 2]"
1 20 GLY 0.501 0.145 10 0 "[ . 1 . 2]"
1 21 GLU 3.280 0.237 17 0 "[ . 1 . 2]"
1 22 VAL 6.038 0.274 20 0 "[ . 1 . 2]"
1 23 GLN 1.103 0.096 15 0 "[ . 1 . 2]"
1 24 PRO 0.066 0.044 13 0 "[ . 1 . 2]"
1 25 ALA 6.711 0.460 13 0 "[ . 1 . 2]"
1 26 ARG 5.313 0.460 13 0 "[ . 1 . 2]"
1 27 TYR 0.357 0.073 19 0 "[ . 1 . 2]"
1 28 THR 0.125 0.028 4 0 "[ . 1 . 2]"
1 29 CYS 1.638 0.282 10 0 "[ . 1 . 2]"
1 30 PRO 0.023 0.011 5 0 "[ . 1 . 2]"
1 31 ARG 1.266 0.324 7 0 "[ . 1 . 2]"
1 32 CYS 0.944 0.093 16 0 "[ . 1 . 2]"
1 33 ASN 1.798 0.282 10 0 "[ . 1 . 2]"
1 34 ALA 0.189 0.053 2 0 "[ . 1 . 2]"
1 35 PRO 0.819 0.212 15 0 "[ . 1 . 2]"
1 36 TYR 4.330 0.415 10 0 "[ . 1 . 2]"
1 37 CYS 4.590 0.279 13 0 "[ . 1 . 2]"
1 38 SER 0.799 0.178 20 0 "[ . 1 . 2]"
1 39 LEU 5.559 0.665 3 2 "[ + . 1 . - 2]"
1 40 ARG 0.065 0.041 8 0 "[ . 1 . 2]"
1 41 CYS 0.150 0.071 10 0 "[ . 1 . 2]"
1 42 TYR 5.202 0.665 3 2 "[ + . 1 . - 2]"
1 43 ARG 0.008 0.008 5 0 "[ . 1 . 2]"
1 44 THR 2.450 0.289 2 0 "[ . 1 . 2]"
1 45 HIS 6.100 0.364 10 0 "[ . 1 . 2]"
1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 THR 0.036 0.020 11 0 "[ . 1 . 2]"
1 48 CYS 9.208 0.364 10 0 "[ . 1 . 2]"
1 49 ALA 0.050 0.022 9 0 "[ . 1 . 2]"
1 50 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 PHE 2.226 0.252 7 0 "[ . 1 . 2]"
1 53 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 PRO 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 28 THR MG 1 29 CYS H . . 4.320 2.208 2.001 2.495 . 0 0 "[ . 1 . 2]" 2
2 1 29 CYS H 1 34 ALA H . . 4.170 2.260 2.140 2.440 . 0 0 "[ . 1 . 2]" 2
3 1 28 THR HA 1 29 CYS H . . 3.100 2.225 2.159 2.268 . 0 0 "[ . 1 . 2]" 2
4 1 22 VAL HA 1 23 GLN H . . 2.890 2.166 2.140 2.485 . 0 0 "[ . 1 . 2]" 2
5 1 14 CYS HB3 1 23 GLN H . . 4.030 2.626 2.299 3.725 . 0 0 "[ . 1 . 2]" 2
6 1 23 GLN H 1 23 GLN QG . . 3.490 2.989 2.234 3.296 . 0 0 "[ . 1 . 2]" 2
7 1 23 GLN H 1 23 GLN HB2 . . 3.390 2.476 2.275 2.590 . 0 0 "[ . 1 . 2]" 2
8 1 29 CYS HB3 1 34 ALA H . . 3.360 1.854 1.831 1.886 . 0 0 "[ . 1 . 2]" 2
9 1 34 ALA H 1 34 ALA MB . . 3.240 2.276 2.184 2.377 . 0 0 "[ . 1 . 2]" 2
10 1 16 PHE H 1 17 CYS H . . 3.160 2.405 1.761 3.000 . 0 0 "[ . 1 . 2]" 2
11 1 16 PHE HB2 1 17 CYS H . . 3.670 2.843 2.574 3.372 . 0 0 "[ . 1 . 2]" 2
12 1 17 CYS H 1 17 CYS HB2 . . 3.130 2.193 2.162 2.266 . 0 0 "[ . 1 . 2]" 2
13 1 24 PRO HA 1 25 ALA H . . 2.900 2.224 2.173 2.377 . 0 0 "[ . 1 . 2]" 2
14 1 13 PRO HA 1 14 CYS H . . 3.000 2.173 2.151 2.195 . 0 0 "[ . 1 . 2]" 2
15 1 14 CYS H 1 14 CYS HB3 . . 3.150 2.451 2.266 2.571 . 0 0 "[ . 1 . 2]" 2
16 1 14 CYS H 1 25 ALA MB . . 3.910 2.535 2.132 3.070 . 0 0 "[ . 1 . 2]" 2
17 1 10 PRO HA 1 11 ALA H . . 2.900 2.308 2.152 2.522 . 0 0 "[ . 1 . 2]" 2
18 1 10 PRO HB2 1 11 ALA H . . 4.600 3.487 2.326 4.250 . 0 0 "[ . 1 . 2]" 2
19 1 10 PRO HB3 1 11 ALA H . . 4.600 4.015 3.315 4.546 . 0 0 "[ . 1 . 2]" 2
20 1 11 ALA H 1 11 ALA MB . . 3.370 2.415 2.032 2.896 . 0 0 "[ . 1 . 2]" 2
21 1 8 MET HA 1 9 GLU H . . 3.480 2.664 2.142 3.572 0.092 11 0 "[ . 1 . 2]" 2
22 1 9 GLU H 1 9 GLU QG . . 4.740 3.028 2.076 3.992 . 0 0 "[ . 1 . 2]" 2
23 1 47 THR HB 1 48 CYS H . . 4.450 4.315 4.067 4.470 0.020 11 0 "[ . 1 . 2]" 2
24 1 48 CYS H 1 48 CYS QB . . 3.490 2.652 2.493 2.807 . 0 0 "[ . 1 . 2]" 2
25 1 19 ALA H 1 20 GLY H . . 4.570 4.528 4.321 4.636 0.066 6 0 "[ . 1 . 2]" 2
26 1 18 PRO HA 1 19 ALA H . . 2.760 2.191 2.154 2.318 . 0 0 "[ . 1 . 2]" 2
27 1 18 PRO HB2 1 19 ALA H . . 4.070 3.326 2.834 3.533 . 0 0 "[ . 1 . 2]" 2
28 1 18 PRO QG 1 19 ALA H . . 4.630 4.566 4.309 4.659 0.029 15 0 "[ . 1 . 2]" 2
29 1 18 PRO HB3 1 19 ALA H . . 4.070 3.868 3.572 4.001 . 0 0 "[ . 1 . 2]" 2
30 1 19 ALA H 1 19 ALA MB . . 2.890 2.176 2.076 2.272 . 0 0 "[ . 1 . 2]" 2
31 1 53 TYR H 1 53 TYR HB2 . . 3.960 3.218 2.247 3.932 . 0 0 "[ . 1 . 2]" 2
32 1 53 TYR H 1 53 TYR HB3 . . 3.960 3.102 2.212 3.929 . 0 0 "[ . 1 . 2]" 2
33 1 42 TYR H 1 42 TYR HB3 . . 3.630 2.390 2.312 2.490 . 0 0 "[ . 1 . 2]" 2
34 1 39 LEU HA 1 42 TYR H . . 4.370 3.156 2.881 3.451 . 0 0 "[ . 1 . 2]" 2
35 1 41 CYS QB 1 42 TYR H . . 3.930 2.764 2.572 3.013 . 0 0 "[ . 1 . 2]" 2
36 1 48 CYS QB 1 49 ALA H . . 3.930 3.038 2.510 3.857 . 0 0 "[ . 1 . 2]" 2
37 1 21 GLU HB3 1 22 VAL H . . 4.640 4.303 3.918 4.481 . 0 0 "[ . 1 . 2]" 2
38 1 21 GLU HA 1 22 VAL H . . 3.190 2.916 2.678 3.418 0.228 6 0 "[ . 1 . 2]" 2
39 1 21 GLU QG 1 22 VAL H . . 4.660 4.664 4.484 4.897 0.237 17 0 "[ . 1 . 2]" 2
40 1 22 VAL H 1 22 VAL HB . . 3.100 2.537 2.438 2.939 . 0 0 "[ . 1 . 2]" 2
41 1 20 GLY H 1 21 GLU H . . 4.070 3.178 2.645 3.536 . 0 0 "[ . 1 . 2]" 2
42 1 19 ALA HA 1 21 GLU H . . 4.110 3.971 3.696 4.105 . 0 0 "[ . 1 . 2]" 2
43 1 21 GLU H 1 21 GLU HB3 . . 3.720 3.588 3.511 3.701 . 0 0 "[ . 1 . 2]" 2
44 1 21 GLU H 1 21 GLU QG . . 3.700 2.787 2.334 3.605 . 0 0 "[ . 1 . 2]" 2
45 1 21 GLU H 1 21 GLU HB2 . . 3.660 2.379 2.225 2.583 . 0 0 "[ . 1 . 2]" 2
46 1 45 HIS H 1 45 HIS HB2 . . 3.620 3.491 3.481 3.502 . 0 0 "[ . 1 . 2]" 2
47 1 44 THR MG 1 45 HIS H . . 4.730 3.103 3.045 3.200 . 0 0 "[ . 1 . 2]" 2
48 1 42 TYR HA 1 45 HIS H . . 4.410 4.303 4.186 4.398 . 0 0 "[ . 1 . 2]" 2
49 1 45 HIS H 1 45 HIS HB3 . . 3.630 2.193 2.179 2.207 . 0 0 "[ . 1 . 2]" 2
50 1 16 PHE H 1 16 PHE QD . . 3.650 3.209 2.802 3.641 . 0 0 "[ . 1 . 2]" 2
51 1 16 PHE H 1 16 PHE HB3 . . 4.120 3.690 3.554 3.854 . 0 0 "[ . 1 . 2]" 2
52 1 16 PHE H 1 16 PHE HB2 . . 3.580 2.776 2.691 2.926 . 0 0 "[ . 1 . 2]" 2
53 1 31 ARG H 1 33 ASN H . . 3.980 3.103 2.744 3.295 . 0 0 "[ . 1 . 2]" 2
54 1 31 ARG H 1 32 CYS H . . 3.130 2.018 1.955 2.130 . 0 0 "[ . 1 . 2]" 2
55 1 30 PRO HD2 1 31 ARG H . . 3.360 3.114 3.031 3.173 . 0 0 "[ . 1 . 2]" 2
56 1 30 PRO HG2 1 31 ARG H . . 3.550 3.463 3.350 3.539 . 0 0 "[ . 1 . 2]" 2
57 1 31 ARG H 1 31 ARG HB2 . . 3.610 2.400 2.322 2.582 . 0 0 "[ . 1 . 2]" 2
58 1 31 ARG H 1 31 ARG HB3 . . 3.610 3.581 3.517 3.743 0.133 2 0 "[ . 1 . 2]" 2
59 1 41 CYS H 1 42 TYR H . . 3.370 2.505 2.291 2.714 . 0 0 "[ . 1 . 2]" 2
60 1 40 ARG H 1 41 CYS H . . 3.810 2.996 2.804 3.176 . 0 0 "[ . 1 . 2]" 2
61 1 41 CYS H 1 41 CYS QB . . 2.970 2.199 2.157 2.275 . 0 0 "[ . 1 . 2]" 2
62 1 41 CYS H 1 42 TYR HB3 . . 4.760 4.548 4.332 4.700 . 0 0 "[ . 1 . 2]" 2
63 1 40 ARG QB 1 41 CYS H . . 3.520 2.781 2.028 3.416 . 0 0 "[ . 1 . 2]" 2
64 1 26 ARG H 1 37 CYS HA . . 3.350 3.221 2.953 3.384 0.034 16 0 "[ . 1 . 2]" 2
65 1 25 ALA HA 1 26 ARG H . . 3.050 2.318 2.167 2.579 . 0 0 "[ . 1 . 2]" 2
66 1 26 ARG H 1 26 ARG HB2 . . 4.100 2.274 2.176 2.395 . 0 0 "[ . 1 . 2]" 2
67 1 26 ARG H 1 26 ARG HB3 . . 4.100 3.537 3.484 3.585 . 0 0 "[ . 1 . 2]" 2
68 1 37 CYS H 1 41 CYS QB . . 3.680 2.953 2.746 3.332 . 0 0 "[ . 1 . 2]" 2
69 1 36 TYR HB2 1 37 CYS H . . 3.770 2.979 2.665 3.302 . 0 0 "[ . 1 . 2]" 2
70 1 37 CYS H 1 37 CYS HB3 . . 3.610 2.610 2.545 2.744 . 0 0 "[ . 1 . 2]" 2
71 1 38 SER HB2 1 40 ARG H . . 4.330 3.819 2.810 4.371 0.041 8 0 "[ . 1 . 2]" 2
72 1 38 SER HB3 1 40 ARG H . . 4.330 3.060 2.558 4.324 . 0 0 "[ . 1 . 2]" 2
73 1 40 ARG H 1 40 ARG QB . . 3.090 2.538 2.401 2.653 . 0 0 "[ . 1 . 2]" 2
74 1 40 ARG H 1 40 ARG HG2 . . 3.770 2.334 1.907 2.835 . 0 0 "[ . 1 . 2]" 2
75 1 39 LEU QB 1 40 ARG H . . 3.550 2.635 2.453 2.812 . 0 0 "[ . 1 . 2]" 2
76 1 40 ARG H 1 40 ARG HG3 . . 3.770 2.979 2.086 3.671 . 0 0 "[ . 1 . 2]" 2
77 1 33 ASN H 1 34 ALA H . . 3.520 3.116 2.886 3.188 . 0 0 "[ . 1 . 2]" 2
78 1 33 ASN H 1 33 ASN HA . . 2.690 2.309 2.276 2.324 . 0 0 "[ . 1 . 2]" 2
79 1 28 THR HB 1 33 ASN H . . 5.500 5.478 5.335 5.528 0.028 4 0 "[ . 1 . 2]" 2
80 1 29 CYS HB3 1 33 ASN H . . 3.500 3.147 2.542 3.449 . 0 0 "[ . 1 . 2]" 2
81 1 32 CYS HB3 1 33 ASN H . . 4.520 4.482 4.320 4.541 0.021 8 0 "[ . 1 . 2]" 2
82 1 42 TYR HB3 1 43 ARG H . . 3.870 2.996 2.863 3.083 . 0 0 "[ . 1 . 2]" 2
83 1 27 TYR H 1 27 TYR QD . . 3.880 2.956 2.683 3.204 . 0 0 "[ . 1 . 2]" 2
84 1 25 ALA HA 1 27 TYR H . . 4.260 3.322 3.125 3.537 . 0 0 "[ . 1 . 2]" 2
85 1 14 CYS HA 1 15 GLY H . . 3.010 2.198 2.158 2.330 . 0 0 "[ . 1 . 2]" 2
86 1 27 TYR H 1 36 TYR H . . 4.190 4.039 3.866 4.263 0.073 19 0 "[ . 1 . 2]" 2
87 1 36 TYR H 1 36 TYR QD . . 4.090 2.806 2.485 3.064 . 0 0 "[ . 1 . 2]" 2
88 1 35 PRO HA 1 36 TYR H . . 3.090 2.175 2.151 2.225 . 0 0 "[ . 1 . 2]" 2
89 1 28 THR HA 1 36 TYR H . . 4.150 2.691 2.562 2.919 . 0 0 "[ . 1 . 2]" 2
90 1 32 CYS H 1 33 ASN HA . . 4.400 4.180 4.056 4.372 . 0 0 "[ . 1 . 2]" 2
91 1 29 CYS HB3 1 32 CYS H . . 3.700 2.359 2.206 2.730 . 0 0 "[ . 1 . 2]" 2
92 1 32 CYS H 1 32 CYS HB2 . . 3.970 3.842 3.761 3.880 . 0 0 "[ . 1 . 2]" 2
93 1 32 CYS H 1 32 CYS HB3 . . 3.700 3.006 2.792 3.143 . 0 0 "[ . 1 . 2]" 2
94 1 31 ARG HB3 1 32 CYS H . . 3.440 3.385 3.157 3.461 0.021 13 0 "[ . 1 . 2]" 2
95 1 37 CYS H 1 38 SER H . . 3.610 2.679 2.469 2.805 . 0 0 "[ . 1 . 2]" 2
96 1 36 TYR HB2 1 38 SER H . . 3.250 3.094 2.844 3.211 . 0 0 "[ . 1 . 2]" 2
97 1 36 TYR HB3 1 38 SER H . . 4.900 4.812 4.545 4.921 0.021 14 0 "[ . 1 . 2]" 2
98 1 27 TYR HA 1 28 THR H . . 3.160 2.564 2.283 2.665 . 0 0 "[ . 1 . 2]" 2
99 1 28 THR H 1 28 THR MG . . 4.080 4.050 3.976 4.073 . 0 0 "[ . 1 . 2]" 2
100 1 44 THR H 1 44 THR HB . . 3.490 2.483 2.458 2.508 . 0 0 "[ . 1 . 2]" 2
101 1 41 CYS HA 1 44 THR H . . 3.400 2.945 2.807 3.069 . 0 0 "[ . 1 . 2]" 2
102 1 43 ARG HB2 1 44 THR H . . 3.830 2.876 2.744 3.002 . 0 0 "[ . 1 . 2]" 2
103 1 43 ARG HB3 1 44 THR H . . 3.830 3.563 3.452 3.672 . 0 0 "[ . 1 . 2]" 2
104 1 44 THR H 1 44 THR MG . . 3.930 3.766 3.759 3.774 . 0 0 "[ . 1 . 2]" 2
105 1 19 ALA HA 1 20 GLY H . . 3.400 2.179 2.145 2.275 . 0 0 "[ . 1 . 2]" 2
106 1 19 ALA MB 1 20 GLY H . . 4.550 3.075 2.673 3.473 . 0 0 "[ . 1 . 2]" 2
107 1 34 ALA H 1 35 PRO HD3 . . 5.500 4.456 4.393 4.505 . 0 0 "[ . 1 . 2]" 2
108 1 29 CYS H 1 33 ASN H . . 4.900 4.786 4.479 4.928 0.028 13 0 "[ . 1 . 2]" 2
109 1 31 ARG HB2 1 32 CYS H . . 3.440 2.833 2.456 2.971 . 0 0 "[ . 1 . 2]" 2
110 1 32 CYS H 1 34 ALA H . . 3.660 3.552 3.461 3.713 0.053 2 0 "[ . 1 . 2]" 2
111 1 29 CYS HB2 1 31 ARG H . . 5.390 4.308 4.277 4.341 . 0 0 "[ . 1 . 2]" 2
112 1 31 ARG H 1 31 ARG QD . . 5.500 4.438 2.514 4.941 . 0 0 "[ . 1 . 2]" 2
113 1 29 CYS HB3 1 31 ARG H . . 5.500 3.104 2.907 3.393 . 0 0 "[ . 1 . 2]" 2
114 1 30 PRO HD3 1 31 ARG H . . 4.730 4.089 4.045 4.121 . 0 0 "[ . 1 . 2]" 2
115 1 29 CYS H 1 34 ALA MB . . 4.800 2.992 2.932 3.109 . 0 0 "[ . 1 . 2]" 2
116 1 29 CYS H 1 33 ASN HA . . 5.020 3.797 3.568 4.064 . 0 0 "[ . 1 . 2]" 2
117 1 28 THR H 1 36 TYR QE . . 5.040 3.417 3.124 3.638 . 0 0 "[ . 1 . 2]" 2
118 1 27 TYR QD 1 28 THR H . . 4.950 4.207 4.118 4.357 . 0 0 "[ . 1 . 2]" 2
119 1 27 TYR H 1 35 PRO HA . . 5.500 4.896 4.573 5.103 . 0 0 "[ . 1 . 2]" 2
120 1 26 ARG H 1 27 TYR H . . 2.950 2.600 2.398 2.740 . 0 0 "[ . 1 . 2]" 2
121 1 12 GLY H 1 27 TYR H . . 5.500 5.511 5.479 5.528 0.028 16 0 "[ . 1 . 2]" 2
122 1 27 TYR H 1 28 THR H . . 5.300 4.461 4.396 4.533 . 0 0 "[ . 1 . 2]" 2
123 1 26 ARG H 1 26 ARG QD . . 4.560 3.971 1.957 4.390 . 0 0 "[ . 1 . 2]" 2
124 1 26 ARG H 1 37 CYS HB3 . . 5.500 5.358 5.175 5.489 . 0 0 "[ . 1 . 2]" 2
125 1 25 ALA H 1 25 ALA MB . . 3.140 2.100 2.023 2.226 . 0 0 "[ . 1 . 2]" 2
126 1 22 VAL HB 1 23 GLN H . . 4.980 4.334 4.222 4.624 . 0 0 "[ . 1 . 2]" 2
127 1 14 CYS H 1 23 GLN H . . 5.310 3.912 3.527 4.988 . 0 0 "[ . 1 . 2]" 2
128 1 22 VAL H 1 23 GLN H . . 5.170 4.402 3.654 4.525 . 0 0 "[ . 1 . 2]" 2
129 1 19 ALA MB 1 21 GLU H . . 5.500 4.459 4.263 4.761 . 0 0 "[ . 1 . 2]" 2
130 1 16 PHE HB3 1 17 CYS H . . 5.500 3.941 3.760 4.359 . 0 0 "[ . 1 . 2]" 2
131 1 17 CYS H 1 18 PRO HD3 . . 5.500 5.057 5.028 5.106 . 0 0 "[ . 1 . 2]" 2
132 1 17 CYS H 1 22 VAL HA . . 5.250 4.601 3.782 4.944 . 0 0 "[ . 1 . 2]" 2
133 1 16 PHE QD 1 17 CYS H . . 4.610 4.302 4.045 4.388 . 0 0 "[ . 1 . 2]" 2
134 1 16 PHE H 1 17 CYS HB2 . . 4.750 4.285 3.598 4.930 0.180 16 0 "[ . 1 . 2]" 2
135 1 14 CYS HA 1 16 PHE H . . 4.120 3.724 3.534 3.875 . 0 0 "[ . 1 . 2]" 2
136 1 15 GLY H 1 16 PHE H . . 3.780 2.832 2.395 3.302 . 0 0 "[ . 1 . 2]" 2
137 1 14 CYS H 1 25 ALA H . . 3.730 2.242 1.860 2.735 . 0 0 "[ . 1 . 2]" 2
138 1 13 PRO QG 1 14 CYS H . . 4.780 4.740 4.705 4.753 . 0 0 "[ . 1 . 2]" 2
139 1 13 PRO HB2 1 14 CYS H . . 4.370 3.842 3.673 3.940 . 0 0 "[ . 1 . 2]" 2
140 1 14 CYS H 1 14 CYS HB2 . . 3.270 2.637 2.499 2.824 . 0 0 "[ . 1 . 2]" 2
141 1 7 GLY H 1 8 MET H . . 5.270 3.659 2.197 4.556 . 0 0 "[ . 1 . 2]" 2
142 1 8 MET H 1 9 GLU H . . 5.500 3.689 1.968 4.642 . 0 0 "[ . 1 . 2]" 2
143 1 14 CYS HB3 1 37 CYS H . . 4.600 3.527 3.201 3.806 . 0 0 "[ . 1 . 2]" 2
144 1 25 ALA HA 1 37 CYS H . . 4.640 3.728 3.542 3.876 . 0 0 "[ . 1 . 2]" 2
145 1 36 TYR QD 1 37 CYS H . . 5.500 3.948 3.649 4.294 . 0 0 "[ . 1 . 2]" 2
146 1 16 PHE QD 1 37 CYS H . . 4.310 4.054 3.451 4.315 0.005 1 0 "[ . 1 . 2]" 2
147 1 37 CYS HB3 1 38 SER H . . 4.730 3.866 3.819 3.961 . 0 0 "[ . 1 . 2]" 2
148 1 38 SER H 1 42 TYR HB2 . . 5.500 5.325 4.974 5.517 0.017 10 0 "[ . 1 . 2]" 2
149 1 36 TYR QE 1 38 SER H . . 5.430 5.070 4.725 5.393 . 0 0 "[ . 1 . 2]" 2
150 1 27 TYR QE 1 38 SER H . . 5.500 5.389 5.260 5.520 0.020 9 0 "[ . 1 . 2]" 2
151 1 36 TYR QD 1 38 SER H . . 3.020 2.952 2.613 3.198 0.178 20 0 "[ . 1 . 2]" 2
152 1 38 SER H 1 42 TYR H . . 4.650 4.106 3.744 4.524 . 0 0 "[ . 1 . 2]" 2
153 1 40 ARG QB 1 42 TYR H . . 5.410 4.728 4.197 5.184 . 0 0 "[ . 1 . 2]" 2
154 1 42 TYR H 1 42 TYR QD . . 4.720 4.174 4.127 4.204 . 0 0 "[ . 1 . 2]" 2
155 1 44 THR H 1 45 HIS HB3 . . 4.950 4.559 4.491 4.605 . 0 0 "[ . 1 . 2]" 2
156 1 41 CYS QB 1 44 THR H . . 4.940 4.539 4.369 4.668 . 0 0 "[ . 1 . 2]" 2
157 1 42 TYR HA 1 44 THR H . . 5.380 4.575 4.439 4.718 . 0 0 "[ . 1 . 2]" 2
158 1 42 TYR H 1 44 THR H . . 5.360 4.112 3.966 4.254 . 0 0 "[ . 1 . 2]" 2
159 1 45 HIS H 1 46 GLY H . . 3.870 3.109 3.045 3.172 . 0 0 "[ . 1 . 2]" 2
160 1 47 THR MG 1 48 CYS H . . 4.810 4.196 3.313 4.388 . 0 0 "[ . 1 . 2]" 2
161 1 49 ALA H 1 50 GLU H . . 3.880 2.712 1.887 3.619 . 0 0 "[ . 1 . 2]" 2
162 1 23 GLN HB2 1 23 GLN HE22 . . 5.500 4.777 4.027 5.341 . 0 0 "[ . 1 . 2]" 2
163 1 14 CYS H 1 24 PRO HA . . 3.520 3.318 2.939 3.529 0.009 15 0 "[ . 1 . 2]" 2
164 1 15 GLY H 1 25 ALA MB . . 5.500 4.143 3.779 4.606 . 0 0 "[ . 1 . 2]" 2
165 1 15 GLY H 1 16 PHE QD . . 4.820 4.354 4.003 4.723 . 0 0 "[ . 1 . 2]" 2
166 1 29 CYS H 1 36 TYR H . . 4.930 4.195 3.813 4.558 . 0 0 "[ . 1 . 2]" 2
167 1 36 TYR H 1 37 CYS H . . 5.410 4.438 4.280 4.538 . 0 0 "[ . 1 . 2]" 2
168 1 21 GLU HB2 1 22 VAL H . . 5.250 4.037 3.132 4.385 . 0 0 "[ . 1 . 2]" 2
169 1 33 ASN H 1 34 ALA MB . . 4.980 4.514 4.301 4.581 . 0 0 "[ . 1 . 2]" 2
170 1 28 THR MG 1 36 TYR H . . 4.160 3.773 3.658 3.904 . 0 0 "[ . 1 . 2]" 2
171 1 35 PRO HB3 1 36 TYR H . . 4.240 4.222 4.092 4.353 0.113 6 0 "[ . 1 . 2]" 2
172 1 25 ALA HA 1 36 TYR H . . 5.160 4.229 3.924 4.528 . 0 0 "[ . 1 . 2]" 2
173 1 42 TYR HB2 1 43 ARG H . . 4.650 4.172 4.048 4.221 . 0 0 "[ . 1 . 2]" 2
174 1 43 ARG H 1 44 THR H . . 3.750 2.219 2.147 2.274 . 0 0 "[ . 1 . 2]" 2
175 1 42 TYR QD 1 43 ARG H . . 4.720 3.908 3.521 4.194 . 0 0 "[ . 1 . 2]" 2
176 1 42 TYR H 1 43 ARG H . . 3.750 2.717 2.537 2.857 . 0 0 "[ . 1 . 2]" 2
177 1 44 THR H 1 45 HIS H . . 2.850 2.700 2.636 2.744 . 0 0 "[ . 1 . 2]" 2
178 1 48 CYS H 1 49 ALA H . . 3.920 2.519 1.884 3.114 . 0 0 "[ . 1 . 2]" 2
179 1 52 PHE QB 1 53 TYR H . . 4.260 3.148 2.230 4.051 . 0 0 "[ . 1 . 2]" 2
180 1 32 CYS H 1 33 ASN H . . 2.750 2.273 2.026 2.490 . 0 0 "[ . 1 . 2]" 2
181 1 12 GLY H 1 25 ALA MB . . 4.920 2.846 2.311 3.293 . 0 0 "[ . 1 . 2]" 2
182 1 21 GLU H 1 22 VAL H . . 3.370 3.015 2.358 3.329 . 0 0 "[ . 1 . 2]" 2
183 1 27 TYR HA 1 27 TYR QD . . 3.750 2.715 2.439 2.967 . 0 0 "[ . 1 . 2]" 2
184 1 26 ARG HB3 1 27 TYR QD . . 4.310 3.867 2.994 4.122 . 0 0 "[ . 1 . 2]" 2
185 1 53 TYR HA 1 53 TYR QD . . 3.940 3.159 2.115 3.740 . 0 0 "[ . 1 . 2]" 2
186 1 16 PHE HA 1 16 PHE QD . . 4.070 2.263 2.146 2.517 . 0 0 "[ . 1 . 2]" 2
187 1 16 PHE QD 1 36 TYR HB2 . . 4.120 3.695 3.413 3.927 . 0 0 "[ . 1 . 2]" 2
188 1 28 THR HA 1 35 PRO HA . . 3.320 2.285 2.209 2.388 . 0 0 "[ . 1 . 2]" 2
189 1 27 TYR QE 1 38 SER HA . . 3.840 2.957 2.802 3.169 . 0 0 "[ . 1 . 2]" 2
190 1 36 TYR HA 1 37 CYS H . . 3.400 2.215 2.150 2.308 . 0 0 "[ . 1 . 2]" 2
191 1 25 ALA MB 1 36 TYR HA . . 4.400 2.813 2.570 3.172 . 0 0 "[ . 1 . 2]" 2
192 1 36 TYR QE 1 42 TYR QE . . 3.440 3.548 3.142 3.855 0.415 10 0 "[ . 1 . 2]" 2
193 1 29 CYS HA 1 42 TYR QE . . 3.570 2.605 2.100 3.177 . 0 0 "[ . 1 . 2]" 2
194 1 30 PRO HD2 1 42 TYR QE . . 4.470 2.535 2.097 3.038 . 0 0 "[ . 1 . 2]" 2
195 1 27 TYR QD 1 36 TYR QE . . 3.990 2.320 1.985 2.658 . 0 0 "[ . 1 . 2]" 2
196 1 29 CYS HA 1 36 TYR QE . . 3.280 2.497 2.091 2.735 . 0 0 "[ . 1 . 2]" 2
197 1 26 ARG HB2 1 27 TYR QE . . 4.360 3.718 3.396 3.930 . 0 0 "[ . 1 . 2]" 2
198 1 26 ARG HB3 1 27 TYR QE . . 4.360 3.786 2.863 4.169 . 0 0 "[ . 1 . 2]" 2
199 1 43 ARG HA 1 43 ARG QD . . 4.360 4.050 3.906 4.168 . 0 0 "[ . 1 . 2]" 2
200 1 26 ARG QD 1 27 TYR QE . . 4.470 4.310 4.064 4.492 0.022 20 0 "[ . 1 . 2]" 2
201 1 26 ARG HA 1 26 ARG QD . . 4.220 3.533 2.479 4.149 . 0 0 "[ . 1 . 2]" 2
202 1 26 ARG HB2 1 26 ARG QD . . 3.850 2.709 2.140 3.377 . 0 0 "[ . 1 . 2]" 2
203 1 26 ARG HB3 1 26 ARG QD . . 3.850 2.465 2.067 3.437 . 0 0 "[ . 1 . 2]" 2
204 1 16 PHE HB3 1 44 THR HB . . 4.500 4.423 3.982 4.684 0.184 10 0 "[ . 1 . 2]" 2
205 1 16 PHE HB3 1 41 CYS QB . . 4.060 3.813 3.500 4.078 0.018 10 0 "[ . 1 . 2]" 2
206 1 16 PHE HB3 1 44 THR MG . . 4.150 3.893 3.542 4.123 . 0 0 "[ . 1 . 2]" 2
207 1 27 TYR HB2 1 36 TYR QE . . 4.430 2.543 2.345 2.851 . 0 0 "[ . 1 . 2]" 2
208 1 28 THR HB 1 29 CYS H . . 4.050 3.630 3.508 3.854 . 0 0 "[ . 1 . 2]" 2
209 1 28 THR H 1 28 THR HB . . 4.020 3.258 3.089 3.337 . 0 0 "[ . 1 . 2]" 2
210 1 28 THR HB 1 33 ASN HA . . 3.760 3.475 3.353 3.610 . 0 0 "[ . 1 . 2]" 2
211 1 42 TYR H 1 42 TYR HB2 . . 3.670 2.686 2.569 2.774 . 0 0 "[ . 1 . 2]" 2
212 1 36 TYR QE 1 42 TYR HB2 . . 3.540 3.143 2.919 3.388 . 0 0 "[ . 1 . 2]" 2
213 1 44 THR HB 1 45 HIS H . . 3.700 2.289 2.204 2.347 . 0 0 "[ . 1 . 2]" 2
214 1 25 ALA HA 1 37 CYS HB2 . . 4.280 4.288 4.209 4.329 0.049 4 0 "[ . 1 . 2]" 2
215 1 23 GLN HB2 1 37 CYS HB2 . . 3.530 2.465 1.994 2.733 . 0 0 "[ . 1 . 2]" 2
216 1 14 CYS HB3 1 37 CYS HB3 . . 3.740 2.556 2.481 2.628 . 0 0 "[ . 1 . 2]" 2
217 1 25 ALA HA 1 37 CYS HB3 . . 3.700 3.737 3.684 3.766 0.066 3 0 "[ . 1 . 2]" 2
218 1 23 GLN HB2 1 37 CYS HB3 . . 3.560 2.106 1.998 2.289 . 0 0 "[ . 1 . 2]" 2
219 1 23 GLN HA 1 23 GLN QG . . 3.860 2.389 2.193 2.652 . 0 0 "[ . 1 . 2]" 2
220 1 14 CYS HA 1 35 PRO HB2 . . 4.270 3.292 2.939 3.676 . 0 0 "[ . 1 . 2]" 2
221 1 25 ALA MB 1 35 PRO HB2 . . 3.110 1.880 1.828 1.946 . 0 0 "[ . 1 . 2]" 2
222 1 13 PRO HB3 1 14 CYS H . . 4.370 4.219 4.097 4.292 . 0 0 "[ . 1 . 2]" 2
223 1 32 CYS HB3 1 48 CYS QB . . 4.200 4.047 4.011 4.105 . 0 0 "[ . 1 . 2]" 2
224 1 38 SER H 1 41 CYS QB . . 3.070 2.619 2.382 2.833 . 0 0 "[ . 1 . 2]" 2
225 1 36 TYR QD 1 41 CYS QB . . 4.170 3.731 3.381 4.033 . 0 0 "[ . 1 . 2]" 2
226 1 16 PHE HB2 1 41 CYS QB . . 3.170 2.985 2.703 3.194 0.024 10 0 "[ . 1 . 2]" 2
227 1 36 TYR HB3 1 41 CYS QB . . 3.500 2.946 2.666 3.153 . 0 0 "[ . 1 . 2]" 2
228 1 24 PRO HB3 1 25 ALA H . . 4.480 4.337 4.228 4.524 0.044 13 0 "[ . 1 . 2]" 2
229 1 14 CYS HB2 1 25 ALA HA . . 3.740 3.223 2.996 3.519 . 0 0 "[ . 1 . 2]" 2
230 1 14 CYS HB2 1 37 CYS H . . 4.040 2.366 2.049 2.892 . 0 0 "[ . 1 . 2]" 2
231 1 14 CYS HB2 1 37 CYS HB2 . . 3.970 4.133 3.901 4.249 0.279 13 0 "[ . 1 . 2]" 2
232 1 17 CYS HB2 1 22 VAL HA . . 3.340 2.751 1.967 3.031 . 0 0 "[ . 1 . 2]" 2
233 1 44 THR HA 1 44 THR MG . . 3.410 2.358 2.305 2.412 . 0 0 "[ . 1 . 2]" 2
234 1 17 CYS HB3 1 23 GLN H . . 4.450 4.121 3.575 4.297 . 0 0 "[ . 1 . 2]" 2
235 1 17 CYS H 1 17 CYS HB3 . . 4.030 3.494 3.458 3.511 . 0 0 "[ . 1 . 2]" 2
236 1 17 CYS HB3 1 22 VAL HA . . 3.270 3.202 2.372 3.358 0.088 15 0 "[ . 1 . 2]" 2
237 1 17 CYS HB3 1 18 PRO HD2 . . 3.980 2.139 1.996 2.211 . 0 0 "[ . 1 . 2]" 2
238 1 17 CYS HB3 1 18 PRO HD3 . . 3.490 3.563 3.440 3.625 0.135 16 0 "[ . 1 . 2]" 2
239 1 17 CYS HB3 1 21 GLU HB2 . . 4.610 3.031 2.649 3.338 . 0 0 "[ . 1 . 2]" 2
240 1 17 CYS HB3 1 22 VAL MG1 . . 5.500 5.036 4.531 5.168 . 0 0 "[ . 1 . 2]" 2
241 1 17 CYS HB3 1 22 VAL MG2 . . 5.500 4.081 3.931 4.379 . 0 0 "[ . 1 . 2]" 2
242 1 17 CYS HB2 1 18 PRO HD3 . . 4.740 4.733 4.652 4.775 0.035 16 0 "[ . 1 . 2]" 2
243 1 17 CYS HB2 1 22 VAL MG1 . . 4.730 4.340 4.218 4.699 . 0 0 "[ . 1 . 2]" 2
244 1 17 CYS HB2 1 22 VAL MG2 . . 4.730 3.797 3.110 4.009 . 0 0 "[ . 1 . 2]" 2
245 1 17 CYS HB2 1 18 PRO HD2 . . 4.170 3.674 3.554 3.738 . 0 0 "[ . 1 . 2]" 2
246 1 29 CYS H 1 29 CYS HB3 . . 3.370 2.809 2.600 3.005 . 0 0 "[ . 1 . 2]" 2
247 1 29 CYS HB3 1 34 ALA MB . . 3.930 2.445 2.206 2.773 . 0 0 "[ . 1 . 2]" 2
248 1 29 CYS HB2 1 34 ALA H . . 4.000 2.644 2.279 3.173 . 0 0 "[ . 1 . 2]" 2
249 1 29 CYS HB2 1 36 TYR QD . . 4.540 3.214 2.951 3.387 . 0 0 "[ . 1 . 2]" 2
250 1 29 CYS HB2 1 42 TYR QE . . 4.140 3.583 3.011 4.116 . 0 0 "[ . 1 . 2]" 2
251 1 29 CYS H 1 29 CYS HB2 . . 3.510 2.286 2.167 2.455 . 0 0 "[ . 1 . 2]" 2
252 1 29 CYS HB2 1 36 TYR QE . . 4.260 3.473 2.945 4.013 . 0 0 "[ . 1 . 2]" 2
253 1 29 CYS HB2 1 34 ALA MB . . 4.170 2.129 1.935 2.690 . 0 0 "[ . 1 . 2]" 2
254 1 45 HIS HE1 1 48 CYS QB . . 4.300 3.725 3.435 3.851 . 0 0 "[ . 1 . 2]" 2
255 1 31 ARG QD 1 48 CYS QB . . 4.110 2.880 1.979 3.589 . 0 0 "[ . 1 . 2]" 2
256 1 31 ARG HB2 1 48 CYS QB . . 4.220 2.277 1.962 2.715 . 0 0 "[ . 1 . 2]" 2
257 1 18 PRO HD3 1 21 GLU HB2 . . 4.230 4.186 3.934 4.367 0.137 17 0 "[ . 1 . 2]" 2
258 1 18 PRO HA 1 19 ALA MB . . 4.440 4.025 3.953 4.130 . 0 0 "[ . 1 . 2]" 2
259 1 23 GLN HB3 1 24 PRO HD2 . . 3.320 2.029 1.976 2.128 . 0 0 "[ . 1 . 2]" 2
260 1 23 GLN HB3 1 24 PRO HD3 . . 3.560 3.475 3.429 3.560 . 0 0 "[ . 1 . 2]" 2
261 1 23 GLN HB2 1 24 PRO HD2 . . 3.740 3.630 3.583 3.710 . 0 0 "[ . 1 . 2]" 2
262 1 23 GLN H 1 23 GLN HB3 . . 3.850 3.666 3.550 3.747 . 0 0 "[ . 1 . 2]" 2
263 1 50 GLU H 1 50 GLU HB2 . . 4.070 2.670 2.169 3.771 . 0 0 "[ . 1 . 2]" 2
264 1 50 GLU H 1 50 GLU HB3 . . 4.070 3.254 2.487 3.605 . 0 0 "[ . 1 . 2]" 2
265 1 43 ARG HB3 1 43 ARG QD . . 3.860 2.697 2.222 3.013 . 0 0 "[ . 1 . 2]" 2
266 1 17 CYS HA 1 18 PRO HD2 . . 3.000 2.464 2.416 2.548 . 0 0 "[ . 1 . 2]" 2
267 1 17 CYS HA 1 18 PRO HD3 . . 3.290 2.326 2.305 2.368 . 0 0 "[ . 1 . 2]" 2
268 1 17 CYS HA 1 18 PRO QG . . 4.460 4.042 4.012 4.098 . 0 0 "[ . 1 . 2]" 2
269 1 42 TYR HA 1 42 TYR QD . . 3.600 2.582 2.405 2.844 . 0 0 "[ . 1 . 2]" 2
270 1 14 CYS HA 1 36 TYR HA . . 4.390 3.509 3.183 3.902 . 0 0 "[ . 1 . 2]" 2
271 1 40 ARG HA 1 40 ARG HG2 . . 3.890 3.241 2.417 3.823 . 0 0 "[ . 1 . 2]" 2
272 1 40 ARG HA 1 40 ARG HG3 . . 3.890 3.666 3.342 3.870 . 0 0 "[ . 1 . 2]" 2
273 1 25 ALA MB 1 35 PRO HG2 . . 4.870 3.614 3.521 3.723 . 0 0 "[ . 1 . 2]" 2
274 1 26 ARG HA 1 26 ARG HG2 . . 4.030 2.501 2.228 3.478 . 0 0 "[ . 1 . 2]" 2
275 1 43 ARG HA 1 49 ALA MB . . 4.660 3.914 3.414 4.180 . 0 0 "[ . 1 . 2]" 2
276 1 52 PHE HA 1 52 PHE QD . . 3.820 2.830 2.395 3.687 . 0 0 "[ . 1 . 2]" 2
277 1 39 LEU HA 1 42 TYR HB2 . . 3.870 2.911 2.487 3.185 . 0 0 "[ . 1 . 2]" 2
278 1 39 LEU HA 1 42 TYR HB3 . . 3.490 2.011 1.979 2.087 . 0 0 "[ . 1 . 2]" 2
279 1 39 LEU HA 1 39 LEU HG . . 3.430 3.343 2.303 3.733 0.303 12 0 "[ . 1 . 2]" 2
280 1 39 LEU HA 1 39 LEU MD1 . . 4.050 2.561 1.983 3.796 . 0 0 "[ . 1 . 2]" 2
281 1 31 ARG HA 1 31 ARG QD . . 4.230 3.418 2.460 4.050 . 0 0 "[ . 1 . 2]" 2
282 1 31 ARG HA 1 31 ARG HG2 . . 3.640 2.499 2.157 3.541 . 0 0 "[ . 1 . 2]" 2
283 1 31 ARG HA 1 31 ARG HG3 . . 3.640 3.175 2.222 3.640 . 0 0 "[ . 1 . 2]" 2
284 1 16 PHE QD 1 45 HIS HB3 . . 3.830 3.232 2.982 3.509 . 0 0 "[ . 1 . 2]" 2
285 1 39 LEU QB 1 39 LEU MD2 . . 3.230 2.232 1.947 2.389 . 0 0 "[ . 1 . 2]" 2
286 1 39 LEU HA 1 39 LEU MD2 . . 4.050 2.580 1.960 3.795 . 0 0 "[ . 1 . 2]" 2
287 1 26 ARG HA 1 26 ARG HG3 . . 4.030 3.069 2.296 3.620 . 0 0 "[ . 1 . 2]" 2
288 1 39 LEU QB 1 39 LEU MD1 . . 3.230 2.183 1.996 2.330 . 0 0 "[ . 1 . 2]" 2
289 1 21 GLU HA 1 21 GLU QG . . 3.440 2.615 2.304 2.930 . 0 0 "[ . 1 . 2]" 2
290 1 9 GLU HA 1 10 PRO HD2 . . 3.440 2.248 2.003 2.477 . 0 0 "[ . 1 . 2]" 2
291 1 9 GLU HA 1 10 PRO HD3 . . 3.440 2.275 2.251 2.330 . 0 0 "[ . 1 . 2]" 2
292 1 22 VAL MG1 1 23 GLN HA . . 5.500 3.771 3.502 4.410 . 0 0 "[ . 1 . 2]" 2
293 1 22 VAL MG2 1 23 GLN HA . . 5.500 5.341 4.127 5.557 0.057 15 0 "[ . 1 . 2]" 2
294 1 22 VAL HA 1 22 VAL MG1 . . 3.680 2.508 2.328 3.191 . 0 0 "[ . 1 . 2]" 2
295 1 22 VAL HA 1 22 VAL MG2 . . 3.680 2.299 2.246 2.440 . 0 0 "[ . 1 . 2]" 2
296 1 28 THR MG 1 35 PRO HA . . 3.750 2.065 2.002 2.287 . 0 0 "[ . 1 . 2]" 2
297 1 28 THR HA 1 28 THR MG . . 3.590 2.232 2.212 2.246 . 0 0 "[ . 1 . 2]" 2
298 1 28 THR MG 1 33 ASN HA . . 3.690 2.442 2.347 2.538 . 0 0 "[ . 1 . 2]" 2
299 1 28 THR MG 1 35 PRO HB3 . . 3.590 2.588 2.497 2.634 . 0 0 "[ . 1 . 2]" 2
300 1 28 THR MG 1 33 ASN H . . 4.520 4.204 4.144 4.259 . 0 0 "[ . 1 . 2]" 2
301 1 41 CYS HA 1 44 THR MG . . 3.980 3.820 3.716 3.906 . 0 0 "[ . 1 . 2]" 2
302 1 44 THR MG 1 45 HIS HB3 . . 4.810 4.563 4.533 4.581 . 0 0 "[ . 1 . 2]" 2
303 1 47 THR HA 1 47 THR MG . . 3.450 2.375 2.137 3.203 . 0 0 "[ . 1 . 2]" 2
304 1 11 ALA HA 1 12 GLY H . . 3.480 2.482 2.188 2.644 . 0 0 "[ . 1 . 2]" 2
305 1 25 ALA HA 1 37 CYS HA . . 3.320 1.977 1.963 1.993 . 0 0 "[ . 1 . 2]" 2
306 1 16 PHE HZ 1 34 ALA MB . . 3.600 1.920 1.830 1.979 . 0 0 "[ . 1 . 2]" 2
307 1 11 ALA MB 1 12 GLY H . . 3.810 2.324 1.944 2.950 . 0 0 "[ . 1 . 2]" 2
308 1 29 CYS HA 1 30 PRO HD2 . . 3.170 1.953 1.938 1.980 . 0 0 "[ . 1 . 2]" 2
309 1 29 CYS HA 1 30 PRO HD3 . . 3.140 2.352 2.320 2.377 . 0 0 "[ . 1 . 2]" 2
310 1 34 ALA MB 1 35 PRO HD3 . . 3.990 3.955 3.919 4.002 0.012 19 0 "[ . 1 . 2]" 2
311 1 34 ALA MB 1 35 PRO HD2 . . 3.690 3.133 3.046 3.233 . 0 0 "[ . 1 . 2]" 2
312 1 25 ALA MB 1 36 TYR H . . 3.330 2.581 2.340 2.756 . 0 0 "[ . 1 . 2]" 2
313 1 25 ALA MB 1 26 ARG H . . 4.240 3.614 3.432 3.719 . 0 0 "[ . 1 . 2]" 2
314 1 14 CYS HA 1 25 ALA MB . . 3.400 2.442 2.087 2.778 . 0 0 "[ . 1 . 2]" 2
315 1 14 CYS HB2 1 25 ALA MB . . 3.840 2.396 2.100 2.607 . 0 0 "[ . 1 . 2]" 2
316 1 25 ALA MB 1 35 PRO HB3 . . 3.330 2.727 2.578 2.846 . 0 0 "[ . 1 . 2]" 2
317 1 25 ALA MB 1 27 TYR H . . 4.600 3.575 3.259 3.816 . 0 0 "[ . 1 . 2]" 2
318 1 24 PRO HA 1 25 ALA MB . . 4.250 4.019 3.973 4.088 . 0 0 "[ . 1 . 2]" 2
319 1 25 ALA MB 1 35 PRO HG3 . . 4.870 4.038 3.945 4.105 . 0 0 "[ . 1 . 2]" 2
320 1 55 GLY QA 1 56 PRO QD . . 2.900 1.948 1.850 2.103 . 0 0 "[ . 1 . 2]" 2
321 1 14 CYS HB2 1 36 TYR HA . . 4.480 3.068 2.800 3.384 . 0 0 "[ . 1 . 2]" 2
322 1 16 PHE QD 1 36 TYR HA . . 4.030 2.680 2.372 2.910 . 0 0 "[ . 1 . 2]" 2
323 1 36 TYR HB3 1 37 CYS H . . 4.230 4.007 3.865 4.124 . 0 0 "[ . 1 . 2]" 2
324 1 28 THR MG 1 36 TYR QD . . 5.500 4.160 4.030 4.287 . 0 0 "[ . 1 . 2]" 2
325 1 34 ALA MB 1 36 TYR QD . . 5.350 3.473 3.220 3.744 . 0 0 "[ . 1 . 2]" 2
326 1 36 TYR QD 1 42 TYR HB2 . . 4.180 2.933 2.769 3.276 . 0 0 "[ . 1 . 2]" 2
327 1 36 TYR QD 1 42 TYR HA . . 3.500 3.196 2.854 3.472 . 0 0 "[ . 1 . 2]" 2
328 1 28 THR HA 1 36 TYR QD . . 4.270 3.058 2.816 3.268 . 0 0 "[ . 1 . 2]" 2
329 1 27 TYR QD 1 36 TYR QD . . 4.310 2.852 2.729 3.068 . 0 0 "[ . 1 . 2]" 2
330 1 36 TYR QD 1 42 TYR H . . 4.720 3.573 3.234 3.936 . 0 0 "[ . 1 . 2]" 2
331 1 29 CYS H 1 36 TYR QD . . 4.020 2.855 2.585 3.106 . 0 0 "[ . 1 . 2]" 2
332 1 27 TYR HB3 1 36 TYR QE . . 4.430 3.354 3.174 3.700 . 0 0 "[ . 1 . 2]" 2
333 1 36 TYR QE 1 42 TYR HB3 . . 4.820 4.172 3.825 4.551 . 0 0 "[ . 1 . 2]" 2
334 1 29 CYS HB3 1 36 TYR QE . . 5.200 4.669 4.152 5.156 . 0 0 "[ . 1 . 2]" 2
335 1 30 PRO HD3 1 36 TYR QE . . 4.680 3.616 3.427 3.825 . 0 0 "[ . 1 . 2]" 2
336 1 29 CYS H 1 36 TYR QE . . 4.640 2.923 2.582 3.391 . 0 0 "[ . 1 . 2]" 2
337 1 25 ALA MB 1 35 PRO HA . . 4.470 2.759 2.489 2.963 . 0 0 "[ . 1 . 2]" 2
338 1 34 ALA MB 1 35 PRO HA . . 5.500 4.557 4.543 4.575 . 0 0 "[ . 1 . 2]" 2
339 1 35 PRO HA 1 36 TYR QD . . 4.830 4.018 3.793 4.212 . 0 0 "[ . 1 . 2]" 2
340 1 29 CYS H 1 35 PRO HA . . 4.510 3.897 3.829 3.978 . 0 0 "[ . 1 . 2]" 2
341 1 14 CYS HA 1 35 PRO HB3 . . 5.210 5.034 4.699 5.422 0.212 15 0 "[ . 1 . 2]" 2
342 1 28 THR MG 1 35 PRO HD3 . . 5.210 2.462 2.318 2.569 . 0 0 "[ . 1 . 2]" 2
343 1 16 PHE QD 1 35 PRO HD2 . . 5.500 5.381 5.221 5.501 0.001 13 0 "[ . 1 . 2]" 2
344 1 28 THR MG 1 33 ASN HB3 . . 5.070 3.263 2.863 4.119 . 0 0 "[ . 1 . 2]" 2
345 1 28 THR MG 1 33 ASN HB2 . . 5.070 4.014 2.896 4.303 . 0 0 "[ . 1 . 2]" 2
346 1 32 CYS HB2 1 34 ALA MB . . 4.830 3.914 3.800 4.069 . 0 0 "[ . 1 . 2]" 2
347 1 32 CYS HB2 1 34 ALA H . . 5.010 4.961 4.895 5.025 0.015 12 0 "[ . 1 . 2]" 2
348 1 32 CYS HB3 1 34 ALA MB . . 4.800 4.387 4.325 4.461 . 0 0 "[ . 1 . 2]" 2
349 1 28 THR MG 1 30 PRO HA . . 5.270 5.147 5.027 5.279 0.009 2 0 "[ . 1 . 2]" 2
350 1 29 CYS HB2 1 30 PRO HD2 . . 5.320 4.228 4.089 4.337 . 0 0 "[ . 1 . 2]" 2
351 1 30 PRO HD2 1 52 PHE QB . . 5.500 5.322 4.684 5.511 0.011 5 0 "[ . 1 . 2]" 2
352 1 30 PRO HD2 1 36 TYR QE . . 4.960 3.934 3.633 4.106 . 0 0 "[ . 1 . 2]" 2
353 1 30 PRO HD3 1 42 TYR QE . . 5.250 3.817 3.221 4.374 . 0 0 "[ . 1 . 2]" 2
354 1 28 THR MG 1 29 CYS HB3 . . 5.500 3.851 3.762 4.012 . 0 0 "[ . 1 . 2]" 2
355 1 29 CYS HB3 1 42 TYR QE . . 5.030 4.413 4.064 4.803 . 0 0 "[ . 1 . 2]" 2
356 1 29 CYS HB3 1 36 TYR QD . . 5.010 4.743 4.364 5.011 0.001 2 0 "[ . 1 . 2]" 2
357 1 29 CYS HB2 1 45 HIS HD2 . . 5.500 4.740 4.484 5.020 . 0 0 "[ . 1 . 2]" 2
358 1 29 CYS HB2 1 32 CYS H . . 4.980 3.966 3.809 4.196 . 0 0 "[ . 1 . 2]" 2
359 1 29 CYS HB2 1 33 ASN H . . 4.870 4.827 4.214 5.152 0.282 10 0 "[ . 1 . 2]" 2
360 1 28 THR HB 1 35 PRO HA . . 4.740 4.318 4.229 4.366 . 0 0 "[ . 1 . 2]" 2
361 1 26 ARG HB2 1 27 TYR QD . . 4.310 3.898 3.606 4.064 . 0 0 "[ . 1 . 2]" 2
362 1 27 TYR QD 1 38 SER HA . . 5.050 3.208 2.927 3.767 . 0 0 "[ . 1 . 2]" 2
363 1 26 ARG H 1 27 TYR QD . . 4.840 4.389 3.947 4.739 . 0 0 "[ . 1 . 2]" 2
364 1 23 GLN HB2 1 25 ALA HA . . 5.420 5.300 4.963 5.516 0.096 15 0 "[ . 1 . 2]" 2
365 1 23 GLN QG 1 24 PRO HD3 . . 4.450 3.958 3.505 4.446 . 0 0 "[ . 1 . 2]" 2
366 1 23 GLN QG 1 37 CYS HB2 . . 4.730 3.757 3.126 4.214 . 0 0 "[ . 1 . 2]" 2
367 1 23 GLN QG 1 24 PRO HD2 . . 4.470 3.235 2.739 3.698 . 0 0 "[ . 1 . 2]" 2
368 1 22 VAL HA 1 23 GLN QG . . 5.000 4.149 3.951 4.438 . 0 0 "[ . 1 . 2]" 2
369 1 18 PRO HD3 1 21 GLU HB3 . . 5.500 5.050 4.771 5.316 . 0 0 "[ . 1 . 2]" 2
370 1 17 CYS HB3 1 21 GLU HB3 . . 5.140 3.452 2.967 3.900 . 0 0 "[ . 1 . 2]" 2
371 1 17 CYS HB2 1 21 GLU HB2 . . 5.500 4.716 4.328 5.032 . 0 0 "[ . 1 . 2]" 2
372 1 21 GLU HB2 1 23 GLN QG . . 5.500 5.191 4.835 5.503 0.003 16 0 "[ . 1 . 2]" 2
373 1 18 PRO HD2 1 21 GLU HB2 . . 4.960 2.680 2.366 2.933 . 0 0 "[ . 1 . 2]" 2
374 1 21 GLU QG 1 23 GLN QG . . 5.500 5.336 4.801 5.456 . 0 0 "[ . 1 . 2]" 2
375 1 17 CYS HB3 1 21 GLU QG . . 5.280 4.726 4.335 4.957 . 0 0 "[ . 1 . 2]" 2
376 1 18 PRO HD3 1 21 GLU QG . . 5.140 5.041 4.476 5.169 0.029 16 0 "[ . 1 . 2]" 2
377 1 18 PRO HD2 1 21 GLU QG . . 5.500 3.980 3.443 4.148 . 0 0 "[ . 1 . 2]" 2
378 1 18 PRO HA 1 19 ALA HA . . 4.590 4.346 4.308 4.371 . 0 0 "[ . 1 . 2]" 2
379 1 17 CYS HB2 1 23 GLN H . . 4.520 3.332 3.049 3.744 . 0 0 "[ . 1 . 2]" 2
380 1 16 PHE HB3 1 41 CYS HA . . 4.780 4.610 4.328 4.851 0.071 10 0 "[ . 1 . 2]" 2
381 1 16 PHE HB3 1 45 HIS HA . . 5.360 3.614 3.260 3.958 . 0 0 "[ . 1 . 2]" 2
382 1 16 PHE HB2 1 44 THR MG . . 5.060 5.057 4.735 5.349 0.289 2 0 "[ . 1 . 2]" 2
383 1 16 PHE HB2 1 41 CYS HA . . 4.790 4.551 4.456 4.612 . 0 0 "[ . 1 . 2]" 2
384 1 16 PHE HB2 1 44 THR HB . . 5.320 5.181 4.803 5.337 0.017 14 0 "[ . 1 . 2]" 2
385 1 16 PHE QD 1 44 THR MG . . 5.170 5.075 4.803 5.313 0.143 10 0 "[ . 1 . 2]" 2
386 1 16 PHE QD 1 34 ALA MB . . 4.620 4.216 4.097 4.352 . 0 0 "[ . 1 . 2]" 2
387 1 16 PHE QD 1 45 HIS HA . . 4.800 3.741 3.433 3.987 . 0 0 "[ . 1 . 2]" 2
388 1 14 CYS HB2 1 23 GLN HB2 . . 4.640 4.077 3.817 4.598 . 0 0 "[ . 1 . 2]" 2
389 1 14 CYS HB2 1 25 ALA H . . 4.460 3.501 2.973 3.838 . 0 0 "[ . 1 . 2]" 2
390 1 14 CYS HB3 1 25 ALA MB . . 4.000 3.609 3.444 3.800 . 0 0 "[ . 1 . 2]" 2
391 1 14 CYS HB3 1 23 GLN HB2 . . 4.700 3.210 2.960 3.905 . 0 0 "[ . 1 . 2]" 2
392 1 13 PRO HA 1 14 CYS HB2 . . 5.120 4.772 4.656 4.929 . 0 0 "[ . 1 . 2]" 2
393 1 13 PRO HA 1 14 CYS HB3 . . 4.580 4.455 4.315 4.566 . 0 0 "[ . 1 . 2]" 2
394 1 10 PRO HA 1 11 ALA MB . . 4.860 4.090 3.848 4.278 . 0 0 "[ . 1 . 2]" 2
395 1 25 ALA MB 1 37 CYS HA . . 4.500 3.296 3.119 3.480 . 0 0 "[ . 1 . 2]" 2
396 1 25 ALA MB 1 37 CYS HB2 . . 5.260 5.052 4.872 5.216 . 0 0 "[ . 1 . 2]" 2
397 1 14 CYS HB3 1 37 CYS HB2 . . 4.570 4.278 4.194 4.314 . 0 0 "[ . 1 . 2]" 2
398 1 37 CYS HB2 1 38 SER H . . 5.000 3.566 3.474 3.782 . 0 0 "[ . 1 . 2]" 2
399 1 25 ALA MB 1 37 CYS HB3 . . 5.070 4.057 3.873 4.273 . 0 0 "[ . 1 . 2]" 2
400 1 36 TYR HA 1 37 CYS HB3 . . 5.340 4.580 4.533 4.630 . 0 0 "[ . 1 . 2]" 2
401 1 36 TYR QE 1 39 LEU HA . . 4.470 3.689 3.304 4.039 . 0 0 "[ . 1 . 2]" 2
402 1 39 LEU HA 1 42 TYR QD . . 4.490 3.251 2.792 3.486 . 0 0 "[ . 1 . 2]" 2
403 1 39 LEU HA 1 42 TYR QE . . 5.500 5.339 4.919 5.537 0.037 10 0 "[ . 1 . 2]" 2
404 1 40 ARG QB 1 41 CYS QB . . 5.500 4.350 3.785 4.794 . 0 0 "[ . 1 . 2]" 2
405 1 36 TYR HA 1 41 CYS QB . . 4.670 3.157 2.950 3.330 . 0 0 "[ . 1 . 2]" 2
406 1 42 TYR HA 1 42 TYR QE . . 5.330 4.679 4.524 4.809 . 0 0 "[ . 1 . 2]" 2
407 1 42 TYR HA 1 45 HIS HE1 . . 4.350 3.110 2.906 3.282 . 0 0 "[ . 1 . 2]" 2
408 1 36 TYR QD 1 42 TYR HB3 . . 4.680 4.035 3.716 4.559 . 0 0 "[ . 1 . 2]" 2
409 1 39 LEU HG 1 42 TYR QD . . 5.480 4.290 2.295 5.003 . 0 0 "[ . 1 . 2]" 2
410 1 42 TYR QD 1 43 ARG HG2 . . 5.360 4.067 3.315 4.570 . 0 0 "[ . 1 . 2]" 2
411 1 36 TYR QD 1 42 TYR QD . . 4.530 2.852 2.280 3.346 . 0 0 "[ . 1 . 2]" 2
412 1 42 TYR QD 1 45 HIS HE1 . . 4.930 2.659 2.275 3.200 . 0 0 "[ . 1 . 2]" 2
413 1 42 TYR QD 1 43 ARG HA . . 4.960 4.145 3.641 4.410 . 0 0 "[ . 1 . 2]" 2
414 1 42 TYR QD 1 43 ARG HG3 . . 5.360 2.757 2.394 3.095 . 0 0 "[ . 1 . 2]" 2
415 1 42 TYR HA 1 45 HIS HB2 . . 5.200 5.065 5.021 5.098 . 0 0 "[ . 1 . 2]" 2
416 1 48 CYS HA 1 49 ALA MB . . 5.030 4.888 4.586 5.007 . 0 0 "[ . 1 . 2]" 2
417 1 42 TYR QE 1 49 ALA HA . . 5.460 4.130 3.363 4.553 . 0 0 "[ . 1 . 2]" 2
418 1 49 ALA MB 1 50 GLU H . . 4.500 2.885 2.188 3.719 . 0 0 "[ . 1 . 2]" 2
419 1 13 PRO HA 1 25 ALA H . . 3.870 2.746 2.224 3.344 . 0 0 "[ . 1 . 2]" 2
420 1 13 PRO HA 1 25 ALA MB . . 4.200 3.686 3.442 3.961 . 0 0 "[ . 1 . 2]" 2
421 1 12 GLY HA3 1 13 PRO QG . . 4.660 4.297 4.203 4.404 . 0 0 "[ . 1 . 2]" 2
422 1 12 GLY HA2 1 13 PRO QG . . 4.660 4.025 3.945 4.105 . 0 0 "[ . 1 . 2]" 2
423 1 17 CYS HB3 1 18 PRO QG . . 5.290 3.628 3.512 3.689 . 0 0 "[ . 1 . 2]" 2
424 1 21 GLU HB3 1 23 GLN QG . . 4.820 3.932 3.628 4.108 . 0 0 "[ . 1 . 2]" 2
425 1 21 GLU HB3 1 22 VAL HA . . 5.240 4.840 4.499 5.117 . 0 0 "[ . 1 . 2]" 2
426 1 23 GLN HA 1 24 PRO HD3 . . 3.120 2.307 2.289 2.329 . 0 0 "[ . 1 . 2]" 2
427 1 24 PRO HB2 1 25 ALA MB . . 5.390 5.200 5.131 5.305 . 0 0 "[ . 1 . 2]" 2
428 1 23 GLN H 1 24 PRO HD3 . . 5.500 5.019 4.978 5.080 . 0 0 "[ . 1 . 2]" 2
429 1 24 PRO HD3 1 25 ALA H . . 5.500 5.387 5.179 5.471 . 0 0 "[ . 1 . 2]" 2
430 1 23 GLN H 1 24 PRO HD2 . . 5.230 4.799 4.737 4.820 . 0 0 "[ . 1 . 2]" 2
431 1 27 TYR HA 1 36 TYR H . . 5.500 5.197 4.980 5.404 . 0 0 "[ . 1 . 2]" 2
432 1 28 THR HA 1 36 TYR QE . . 5.500 3.215 3.043 3.443 . 0 0 "[ . 1 . 2]" 2
433 1 28 THR HA 1 29 CYS HB3 . . 5.500 5.017 4.757 5.154 . 0 0 "[ . 1 . 2]" 2
434 1 29 CYS HB2 1 30 PRO HD3 . . 5.420 4.937 4.853 4.994 . 0 0 "[ . 1 . 2]" 2
435 1 30 PRO HG3 1 31 ARG H . . 5.500 4.707 4.621 4.765 . 0 0 "[ . 1 . 2]" 2
436 1 36 TYR QD 1 39 LEU HA . . 5.130 3.843 3.489 4.013 . 0 0 "[ . 1 . 2]" 2
437 1 43 ARG HB2 1 43 ARG QD . . 3.860 2.307 2.155 2.540 . 0 0 "[ . 1 . 2]" 2
438 1 40 ARG HA 1 43 ARG QD . . 4.190 3.773 3.189 4.031 . 0 0 "[ . 1 . 2]" 2
439 1 44 THR MG 1 45 HIS HA . . 5.220 3.304 3.228 3.379 . 0 0 "[ . 1 . 2]" 2
440 1 42 TYR HA 1 45 HIS HB3 . . 4.910 3.712 3.669 3.755 . 0 0 "[ . 1 . 2]" 2
441 1 34 ALA MB 1 45 HIS HD2 . . 3.680 2.907 2.681 3.159 . 0 0 "[ . 1 . 2]" 2
442 1 47 THR HB 1 50 GLU QG . . 5.500 3.700 2.168 5.311 . 0 0 "[ . 1 . 2]" 2
443 1 31 ARG QD 1 48 CYS HA . . 4.550 4.021 2.819 4.608 0.058 16 0 "[ . 1 . 2]" 2
444 1 48 CYS QB 1 49 ALA MB . . 5.290 4.031 3.751 4.417 . 0 0 "[ . 1 . 2]" 2
445 1 34 ALA MB 1 48 CYS QB . . 5.360 5.193 5.055 5.371 0.011 12 0 "[ . 1 . 2]" 2
446 1 31 ARG HB3 1 48 CYS QB . . 4.220 2.503 1.963 3.394 . 0 0 "[ . 1 . 2]" 2
447 1 49 ALA HA 1 52 PHE QB . . 5.500 2.383 1.931 3.842 . 0 0 "[ . 1 . 2]" 2
448 1 48 CYS QB 1 49 ALA HA . . 5.500 3.977 3.799 4.271 . 0 0 "[ . 1 . 2]" 2
449 1 31 ARG QD 1 49 ALA HA . . 5.500 4.702 3.619 5.522 0.022 9 0 "[ . 1 . 2]" 2
450 1 42 TYR QE 1 49 ALA MB . . 5.120 2.408 1.979 2.803 . 0 0 "[ . 1 . 2]" 2
451 1 49 ALA MB 1 52 PHE QD . . 5.220 3.882 2.541 5.141 . 0 0 "[ . 1 . 2]" 2
452 1 49 ALA MB 1 50 GLU QG . . 5.310 4.304 3.211 5.115 . 0 0 "[ . 1 . 2]" 2
453 1 50 GLU H 1 50 GLU QG . . 5.020 2.772 1.944 3.845 . 0 0 "[ . 1 . 2]" 2
454 1 49 ALA MB 1 52 PHE QB . . 5.130 3.678 3.158 5.106 . 0 0 "[ . 1 . 2]" 2
455 1 42 TYR QE 1 52 PHE QB . . 5.500 4.911 4.164 5.502 0.002 3 0 "[ . 1 . 2]" 2
456 1 30 PRO HG2 1 52 PHE QB . . 5.500 4.300 3.456 4.764 . 0 0 "[ . 1 . 2]" 2
457 1 53 TYR H 1 53 TYR QD . . 5.150 2.884 1.958 3.942 . 0 0 "[ . 1 . 2]" 2
458 1 28 THR HA 1 35 PRO HB3 . . 5.120 4.335 4.192 4.457 . 0 0 "[ . 1 . 2]" 2
459 1 29 CYS HB3 1 33 ASN HA . . 4.650 3.722 3.497 3.917 . 0 0 "[ . 1 . 2]" 2
460 1 25 ALA HA 1 36 TYR HA . . 5.040 4.304 3.999 4.586 . 0 0 "[ . 1 . 2]" 2
461 1 36 TYR QD 1 38 SER HA . . 5.500 3.035 2.892 3.181 . 0 0 "[ . 1 . 2]" 2
462 1 40 ARG HA 1 43 ARG H . . 4.440 3.994 3.800 4.086 . 0 0 "[ . 1 . 2]" 2
463 1 42 TYR QE 1 45 HIS HE1 . . 4.220 3.241 2.948 3.685 . 0 0 "[ . 1 . 2]" 2
464 1 50 GLU HA 1 53 TYR QE . . 4.110 3.170 2.125 4.094 . 0 0 "[ . 1 . 2]" 2
465 1 39 LEU MD1 1 42 TYR QE . . 5.500 3.852 3.000 6.165 0.665 3 2 "[ + . 1 . - 2]" 2
466 1 39 LEU MD2 1 42 TYR QE . . 5.500 4.533 3.175 5.754 0.254 12 0 "[ . 1 . 2]" 2
467 1 48 CYS QB 1 52 PHE QB . . 4.100 4.156 3.824 4.352 0.252 7 0 "[ . 1 . 2]" 2
468 1 32 CYS HB2 1 48 CYS QB . . 5.500 5.533 5.501 5.593 0.093 16 0 "[ . 1 . 2]" 2
469 1 45 HIS HD2 1 48 CYS QB . . 5.200 5.505 5.423 5.564 0.364 10 0 "[ . 1 . 2]" 2
470 1 8 MET QB 1 9 GLU H . . 4.020 3.138 2.123 4.042 0.022 5 0 "[ . 1 . 2]" 2
471 1 9 GLU H 1 9 GLU QB . . 3.550 2.464 2.190 3.257 . 0 0 "[ . 1 . 2]" 2
472 1 9 GLU HA 1 10 PRO QD . . 2.940 2.009 1.886 2.135 . 0 0 "[ . 1 . 2]" 2
473 1 9 GLU QB 1 10 PRO QD . . 3.180 2.453 1.977 3.229 0.049 16 0 "[ . 1 . 2]" 2
474 1 10 PRO QB 1 11 ALA H . . 4.010 3.266 2.282 3.903 . 0 0 "[ . 1 . 2]" 2
475 1 12 GLY H 1 13 PRO QD . . 4.700 4.354 4.315 4.376 . 0 0 "[ . 1 . 2]" 2
476 1 12 GLY QA 1 13 PRO QG . . 4.050 3.692 3.680 3.699 . 0 0 "[ . 1 . 2]" 2
477 1 12 GLY QA 1 13 PRO QD . . 2.570 2.008 1.976 2.030 . 0 0 "[ . 1 . 2]" 2
478 1 13 PRO HA 1 22 VAL QG . . 3.980 3.243 2.856 3.587 . 0 0 "[ . 1 . 2]" 2
479 1 13 PRO QB 1 14 CYS H . . 3.710 3.564 3.425 3.644 . 0 0 "[ . 1 . 2]" 2
480 1 13 PRO QB 1 22 VAL QG . . 2.890 2.366 2.161 2.556 . 0 0 "[ . 1 . 2]" 2
481 1 13 PRO QG 1 22 VAL QG . . 4.050 3.820 3.628 4.057 0.007 15 0 "[ . 1 . 2]" 2
482 1 13 PRO QD 1 22 VAL QG . . 4.850 4.804 4.663 4.875 0.025 10 0 "[ . 1 . 2]" 2
483 1 14 CYS H 1 22 VAL QG . . 3.920 3.321 2.170 3.786 . 0 0 "[ . 1 . 2]" 2
484 1 14 CYS HB2 1 22 VAL QG . . 4.800 4.731 3.795 5.074 0.274 20 0 "[ . 1 . 2]" 2
485 1 14 CYS HB3 1 22 VAL QG . . 3.800 3.526 2.618 3.968 0.168 19 0 "[ . 1 . 2]" 2
486 1 15 GLY H 1 35 PRO QG . . 4.550 3.274 2.609 4.002 . 0 0 "[ . 1 . 2]" 2
487 1 15 GLY QA 1 16 PHE QD . . 5.010 4.423 3.996 4.708 . 0 0 "[ . 1 . 2]" 2
488 1 15 GLY QA 1 17 CYS H . . 4.440 3.738 3.309 4.066 . 0 0 "[ . 1 . 2]" 2
489 1 15 GLY QA 1 22 VAL QG . . 5.060 3.385 2.493 4.015 . 0 0 "[ . 1 . 2]" 2
490 1 17 CYS H 1 22 VAL QG . . 5.010 4.444 3.515 4.770 . 0 0 "[ . 1 . 2]" 2
491 1 17 CYS HB2 1 22 VAL QG . . 4.130 3.552 3.069 3.746 . 0 0 "[ . 1 . 2]" 2
492 1 17 CYS HB3 1 22 VAL QG . . 4.800 3.906 3.809 3.985 . 0 0 "[ . 1 . 2]" 2
493 1 18 PRO QB 1 21 GLU H . . 5.210 4.032 3.855 4.120 . 0 0 "[ . 1 . 2]" 2
494 1 19 ALA HA 1 22 VAL QG . . 4.120 3.218 2.775 3.623 . 0 0 "[ . 1 . 2]" 2
495 1 19 ALA MB 1 20 GLY QA . . 4.570 3.668 3.561 3.819 . 0 0 "[ . 1 . 2]" 2
496 1 20 GLY H 1 22 VAL QG . . 4.840 2.532 2.366 2.752 . 0 0 "[ . 1 . 2]" 2
497 1 20 GLY QA 1 21 GLU QG . . 4.600 3.959 3.481 4.745 0.145 10 0 "[ . 1 . 2]" 2
498 1 20 GLY QA 1 22 VAL H . . 4.700 3.563 3.387 3.759 . 0 0 "[ . 1 . 2]" 2
499 1 20 GLY QA 1 22 VAL QG . . 5.280 3.526 3.288 3.738 . 0 0 "[ . 1 . 2]" 2
500 1 21 GLU H 1 22 VAL QG . . 4.350 3.748 3.545 3.926 . 0 0 "[ . 1 . 2]" 2
501 1 21 GLU HA 1 22 VAL QG . . 4.890 4.433 4.150 4.761 . 0 0 "[ . 1 . 2]" 2
502 1 22 VAL H 1 22 VAL QG . . 3.130 2.279 1.862 2.471 . 0 0 "[ . 1 . 2]" 2
503 1 22 VAL QG 1 23 GLN H . . 3.690 2.757 2.486 3.433 . 0 0 "[ . 1 . 2]" 2
504 1 24 PRO HB2 1 26 ARG QG . . 3.980 3.054 2.240 3.772 . 0 0 "[ . 1 . 2]" 2
505 1 25 ALA H 1 26 ARG QG . . 5.230 5.211 4.677 5.690 0.460 13 0 "[ . 1 . 2]" 2
506 1 25 ALA HA 1 26 ARG QG . . 4.480 4.629 4.369 4.936 0.456 9 0 "[ . 1 . 2]" 2
507 1 25 ALA MB 1 35 PRO QG . . 4.150 3.372 3.302 3.447 . 0 0 "[ . 1 . 2]" 2
508 1 26 ARG H 1 26 ARG QB . . 3.230 2.248 2.155 2.361 . 0 0 "[ . 1 . 2]" 2
509 1 26 ARG H 1 26 ARG QG . . 4.310 2.689 2.363 3.177 . 0 0 "[ . 1 . 2]" 2
510 1 26 ARG HA 1 26 ARG QG . . 3.360 2.325 2.184 2.399 . 0 0 "[ . 1 . 2]" 2
511 1 26 ARG QB 1 26 ARG QD . . 3.150 2.178 2.043 2.380 . 0 0 "[ . 1 . 2]" 2
512 1 26 ARG QB 1 27 TYR H . . 3.420 2.899 2.715 3.102 . 0 0 "[ . 1 . 2]" 2
513 1 26 ARG QB 1 27 TYR QD . . 3.600 3.440 2.884 3.568 . 0 0 "[ . 1 . 2]" 2
514 1 26 ARG QB 1 27 TYR QE . . 3.800 3.321 2.744 3.507 . 0 0 "[ . 1 . 2]" 2
515 1 26 ARG QG 1 37 CYS HA . . 5.340 5.253 5.013 5.357 0.017 13 0 "[ . 1 . 2]" 2
516 1 27 TYR H 1 27 TYR QB . . 3.320 2.750 2.683 2.850 . 0 0 "[ . 1 . 2]" 2
517 1 27 TYR QB 1 28 THR H . . 3.450 2.256 2.113 2.740 . 0 0 "[ . 1 . 2]" 2
518 1 27 TYR QB 1 36 TYR QD . . 4.600 3.346 3.160 3.655 . 0 0 "[ . 1 . 2]" 2
519 1 28 THR HB 1 33 ASN QB . . 5.340 4.706 4.363 5.139 . 0 0 "[ . 1 . 2]" 2
520 1 28 THR MG 1 33 ASN QB . . 4.440 3.052 2.796 3.650 . 0 0 "[ . 1 . 2]" 2
521 1 28 THR MG 1 35 PRO QG . . 4.500 3.481 3.373 3.555 . 0 0 "[ . 1 . 2]" 2
522 1 31 ARG H 1 31 ARG QG . . 3.550 3.400 3.032 3.874 0.324 7 0 "[ . 1 . 2]" 2
523 1 31 ARG HA 1 31 ARG QG . . 3.120 2.264 2.124 2.440 . 0 0 "[ . 1 . 2]" 2
524 1 31 ARG QB 1 32 CYS H . . 3.000 2.694 2.407 2.806 . 0 0 "[ . 1 . 2]" 2
525 1 31 ARG QB 1 32 CYS HB3 . . 4.850 3.480 3.446 3.528 . 0 0 "[ . 1 . 2]" 2
526 1 31 ARG QB 1 48 CYS HA . . 4.630 4.096 3.754 4.576 . 0 0 "[ . 1 . 2]" 2
527 1 31 ARG QB 1 48 CYS QB . . 3.700 2.098 1.782 2.558 . 0 0 "[ . 1 . 2]" 2
528 1 31 ARG QG 1 32 CYS H . . 4.960 4.367 4.003 4.583 . 0 0 "[ . 1 . 2]" 2
529 1 33 ASN H 1 33 ASN QB . . 3.510 3.078 2.685 3.270 . 0 0 "[ . 1 . 2]" 2
530 1 38 SER QB 1 39 LEU QB . . 4.740 3.886 3.430 4.568 . 0 0 "[ . 1 . 2]" 2
531 1 38 SER QB 1 40 ARG H . . 3.540 2.807 2.538 3.251 . 0 0 "[ . 1 . 2]" 2
532 1 38 SER QB 1 40 ARG QB . . 4.360 3.584 2.906 4.012 . 0 0 "[ . 1 . 2]" 2
533 1 39 LEU HA 1 39 LEU QD . . 3.240 2.134 1.919 2.980 . 0 0 "[ . 1 . 2]" 2
534 1 39 LEU QB 1 39 LEU QD . . 2.790 1.962 1.755 2.070 . 0 0 "[ . 1 . 2]" 2
535 1 39 LEU QD 1 42 TYR HB2 . . 5.150 3.526 3.008 4.759 . 0 0 "[ . 1 . 2]" 2
536 1 39 LEU QD 1 42 TYR HB3 . . 4.300 2.795 1.979 4.087 . 0 0 "[ . 1 . 2]" 2
537 1 39 LEU QD 1 42 TYR QD . . 4.490 2.192 1.722 3.614 . 0 0 "[ . 1 . 2]" 2
538 1 39 LEU QD 1 43 ARG QG . . 4.380 3.216 1.928 4.131 . 0 0 "[ . 1 . 2]" 2
539 1 40 ARG H 1 40 ARG QG . . 3.250 2.124 1.895 2.304 . 0 0 "[ . 1 . 2]" 2
540 1 40 ARG HA 1 43 ARG QB . . 4.290 3.539 3.400 3.664 . 0 0 "[ . 1 . 2]" 2
541 1 40 ARG QG 1 41 CYS H . . 3.940 2.748 1.771 3.857 . 0 0 "[ . 1 . 2]" 2
542 1 42 TYR H 1 43 ARG QB . . 5.340 4.636 4.425 4.858 . 0 0 "[ . 1 . 2]" 2
543 1 42 TYR QD 1 43 ARG QG . . 4.550 2.710 2.372 3.048 . 0 0 "[ . 1 . 2]" 2
544 1 43 ARG H 1 43 ARG QB . . 3.050 2.271 2.201 2.341 . 0 0 "[ . 1 . 2]" 2
545 1 43 ARG H 1 43 ARG QG . . 3.070 2.964 2.753 3.078 0.008 5 0 "[ . 1 . 2]" 2
546 1 43 ARG HA 1 43 ARG QG . . 3.460 2.335 2.287 2.390 . 0 0 "[ . 1 . 2]" 2
547 1 43 ARG QB 1 44 THR H . . 3.290 2.759 2.657 2.848 . 0 0 "[ . 1 . 2]" 2
548 1 46 GLY QA 1 48 CYS H . . 4.640 3.576 2.967 4.352 . 0 0 "[ . 1 . 2]" 2
549 1 47 THR HB 1 50 GLU QB . . 5.230 3.605 2.684 5.047 . 0 0 "[ . 1 . 2]" 2
550 1 49 ALA MB 1 50 GLU QB . . 5.090 4.369 3.939 4.992 . 0 0 "[ . 1 . 2]" 2
551 1 50 GLU H 1 50 GLU QB . . 3.500 2.391 2.125 2.990 . 0 0 "[ . 1 . 2]" 2
552 1 50 GLU QB 1 51 ASN H . . 3.890 2.840 2.103 3.772 . 0 0 "[ . 1 . 2]" 2
553 1 53 TYR H 1 53 TYR QB . . 3.460 2.596 2.190 3.062 . 0 0 "[ . 1 . 2]" 2
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