NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
374149 |
1e8q   |
3322 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1e8q
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 1.963
_Distance_constraint_stats_list.Viol_max 0.084
_Distance_constraint_stats_list.Viol_rms 0.0301
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0131
_Distance_constraint_stats_list.Viol_average_violations_only 0.0785
_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 4 TRP 0.000 0.000 . 0 "[ .]"
1 8 GLN 0.000 0.000 . 0 "[ .]"
1 23 TYR 0.000 0.000 . 0 "[ .]"
1 30 TRP 0.000 0.000 . 0 "[ .]"
1 32 VAL 0.393 0.084 3 0 "[ .]"
1 37 TRP 0.393 0.084 3 0 "[ .]"
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 4 TRP HZ3 1 8 GLN QE 4.400 . 4.400 4.007 3.662 4.189 . 0 0 "[ .]" 1
2 1 23 TYR QE 1 37 TRP HD1 5.400 . 5.400 3.195 3.163 3.234 . 0 0 "[ .]" 1
3 1 23 TYR QD 1 37 TRP HD1 4.900 . 4.900 2.205 2.170 2.251 . 0 0 "[ .]" 1
4 1 8 GLN QE 1 30 TRP HH2 4.900 . 4.900 3.453 2.863 3.729 . 0 0 "[ .]" 1
5 1 32 VAL MG1 1 37 TRP HD1 4.900 . 4.900 4.979 4.969 4.984 0.084 3 0 "[ .]" 1
6 1 32 VAL MG2 1 37 TRP HD1 4.400 . 4.400 3.166 3.162 3.176 . 0 0 "[ .]" 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 803
_Distance_constraint_stats_list.Viol_count 587
_Distance_constraint_stats_list.Viol_total 205.952
_Distance_constraint_stats_list.Viol_max 0.410
_Distance_constraint_stats_list.Viol_rms 0.0393
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0103
_Distance_constraint_stats_list.Viol_average_violations_only 0.0702
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 0.006 0.006 5 0 "[ .]"
1 3 CYS 0.836 0.162 3 0 "[ .]"
1 4 TRP 5.710 0.233 2 0 "[ .]"
1 5 ALA 1.099 0.114 1 0 "[ .]"
1 6 GLN 3.223 0.305 5 0 "[ .]"
1 7 SER 0.000 0.000 . 0 "[ .]"
1 8 GLN 0.182 0.037 1 0 "[ .]"
1 9 GLY 0.138 0.028 4 0 "[ .]"
1 10 TYR 2.032 0.120 2 0 "[ .]"
1 11 ASN 0.427 0.077 2 0 "[ .]"
1 12 CYS 0.774 0.072 5 0 "[ .]"
1 13 CYS 2.288 0.336 2 0 "[ .]"
1 14 ASN 0.212 0.034 2 0 "[ .]"
1 15 ASN 0.038 0.010 5 0 "[ .]"
1 16 PRO 0.236 0.039 4 0 "[ .]"
1 17 SER 0.061 0.017 5 0 "[ .]"
1 18 SER 0.000 0.000 . 0 "[ .]"
1 19 THR 1.074 0.118 3 0 "[ .]"
1 20 LYS 1.283 0.090 3 0 "[ .]"
1 21 VAL 4.400 0.179 5 0 "[ .]"
1 22 GLU 1.224 0.161 1 0 "[ .]"
1 23 TYR 6.089 0.409 2 0 "[ .]"
1 24 THR 1.659 0.076 4 0 "[ .]"
1 25 ASP 2.093 0.179 5 0 "[ .]"
1 26 ALA 0.123 0.032 1 0 "[ .]"
1 27 SER 1.996 0.220 4 0 "[ .]"
1 28 GLY 1.903 0.176 2 0 "[ .]"
1 29 GLN 1.298 0.084 4 0 "[ .]"
1 30 TRP 5.002 0.409 2 0 "[ .]"
1 31 GLY 0.000 0.000 . 0 "[ .]"
1 32 VAL 2.546 0.212 5 0 "[ .]"
1 33 GLN 0.983 0.144 1 0 "[ .]"
1 34 ASN 0.000 0.000 . 0 "[ .]"
1 35 GLY 0.000 0.000 . 0 "[ .]"
1 36 GLN 0.772 0.095 3 0 "[ .]"
1 37 TRP 6.633 0.410 4 0 "[ .]"
1 38 CYS 0.649 0.080 4 0 "[ .]"
1 39 GLY 0.805 0.080 4 0 "[ .]"
1 40 ILE 2.525 0.119 3 0 "[ .]"
1 41 ASP 0.710 0.097 1 0 "[ .]"
1 42 TYR 1.955 0.249 5 0 "[ .]"
1 43 SER 0.000 0.000 . 0 "[ .]"
1 44 TYR 0.854 0.075 4 0 "[ .]"
1 45 GLY 0.000 0.000 . 0 "[ .]"
1 46 GLN 0.000 0.000 . 0 "[ .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 SER HA 1 3 CYS H 3.200 . 3.200 2.935 2.796 3.206 0.006 5 0 "[ .]" 2
2 1 2 SER QB 1 3 CYS H 4.000 . 4.000 2.244 1.904 3.523 . 0 0 "[ .]" 2
3 1 3 CYS HA 1 3 CYS HB3 2.900 . 2.900 2.866 2.536 2.953 0.053 1 0 "[ .]" 2
4 1 3 CYS H 1 4 TRP H 6.500 . 6.500 4.311 4.202 4.382 . 0 0 "[ .]" 2
5 1 3 CYS HA 1 4 TRP H 2.400 . 2.400 2.246 2.217 2.327 . 0 0 "[ .]" 2
6 1 3 CYS HB3 1 4 TRP H 4.000 . 4.000 4.119 4.047 4.162 0.162 3 0 "[ .]" 2
7 1 3 CYS HB2 1 4 TRP H 5.400 . 5.400 4.610 4.531 4.636 . 0 0 "[ .]" 2
8 1 4 TRP H 1 4 TRP HA 2.900 . 2.900 2.901 2.894 2.904 0.004 3 0 "[ .]" 2
9 1 4 TRP H 1 4 TRP HB3 3.200 . 3.200 3.006 2.977 3.020 . 0 0 "[ .]" 2
10 1 4 TRP H 1 4 TRP HB2 4.000 . 4.000 3.576 3.573 3.581 . 0 0 "[ .]" 2
11 1 4 TRP H 1 4 TRP HD1 2.900 . 2.900 2.744 2.721 2.781 . 0 0 "[ .]" 2
12 1 4 TRP H 1 4 TRP HE1 4.900 . 4.900 3.897 3.881 3.912 . 0 0 "[ .]" 2
13 1 4 TRP H 1 4 TRP HE3 6.500 . 6.500 4.156 4.114 4.198 . 0 0 "[ .]" 2
14 1 4 TRP HA 1 4 TRP HB3 2.400 . 2.400 2.298 2.296 2.300 . 0 0 "[ .]" 2
15 1 4 TRP HA 1 4 TRP HB2 2.400 . 2.400 2.578 2.571 2.583 0.183 1 0 "[ .]" 2
16 1 4 TRP HA 1 4 TRP HD1 4.000 . 4.000 4.220 4.208 4.233 0.233 2 0 "[ .]" 2
17 1 4 TRP HA 1 4 TRP HE1 6.500 . 6.500 6.158 6.149 6.169 . 0 0 "[ .]" 2
18 1 4 TRP HA 1 4 TRP HE3 4.400 . 4.400 4.289 4.277 4.302 . 0 0 "[ .]" 2
19 1 4 TRP HB3 1 4 TRP HD1 3.200 . 3.200 2.539 2.535 2.543 . 0 0 "[ .]" 2
20 1 4 TRP HB2 1 4 TRP HD1 3.600 . 3.600 3.694 3.688 3.698 0.098 1 0 "[ .]" 2
21 1 4 TRP HB3 1 4 TRP HE1 5.400 . 5.400 4.692 4.691 4.694 . 0 0 "[ .]" 2
22 1 4 TRP HB2 1 4 TRP HE1 5.400 . 5.400 5.158 5.156 5.160 . 0 0 "[ .]" 2
23 1 4 TRP HB3 1 4 TRP HE3 4.000 . 4.000 4.173 4.169 4.176 0.176 3 0 "[ .]" 2
24 1 4 TRP HB2 1 4 TRP HE3 3.200 . 3.200 2.743 2.734 2.754 . 0 0 "[ .]" 2
25 1 4 TRP HB3 1 4 TRP HZ3 6.500 . 6.500 6.434 6.430 6.438 . 0 0 "[ .]" 2
26 1 4 TRP HB2 1 4 TRP HZ3 5.400 . 5.400 5.122 5.114 5.132 . 0 0 "[ .]" 2
27 1 4 TRP H 1 5 ALA H 4.000 . 4.000 2.460 2.434 2.494 . 0 0 "[ .]" 2
28 1 4 TRP H 1 5 ALA MB 5.400 . 5.400 4.120 4.077 4.149 . 0 0 "[ .]" 2
29 1 4 TRP HA 1 5 ALA H 4.000 . 4.000 3.475 3.441 3.513 . 0 0 "[ .]" 2
30 1 4 TRP HB3 1 5 ALA H 6.000 . 6.000 4.265 4.203 4.320 . 0 0 "[ .]" 2
31 1 4 TRP HB2 1 5 ALA H 6.000 . 6.000 3.723 3.607 3.830 . 0 0 "[ .]" 2
32 1 5 ALA H 1 5 ALA MB 2.700 . 2.700 2.152 2.132 2.172 . 0 0 "[ .]" 2
33 1 5 ALA HA 1 5 ALA MB 2.700 . 2.700 2.129 2.125 2.134 . 0 0 "[ .]" 2
34 1 5 ALA H 1 6 GLN H 2.900 . 2.900 2.645 2.572 2.699 . 0 0 "[ .]" 2
35 1 5 ALA HA 1 6 GLN H 4.000 . 4.000 3.492 3.481 3.512 . 0 0 "[ .]" 2
36 1 5 ALA MB 1 6 GLN H 2.900 . 2.900 2.888 2.817 2.911 0.011 5 0 "[ .]" 2
37 1 6 GLN H 1 6 GLN HA 2.700 . 2.700 2.773 2.760 2.780 0.080 4 0 "[ .]" 2
38 1 6 GLN H 1 6 GLN HB3 2.700 . 2.700 2.118 2.114 2.122 . 0 0 "[ .]" 2
39 1 6 GLN H 1 6 GLN HB2 3.200 . 3.200 3.442 3.440 3.445 0.245 4 0 "[ .]" 2
40 1 6 GLN H 1 6 GLN QG 2.900 . 2.900 2.772 2.753 2.804 . 0 0 "[ .]" 2
41 1 6 GLN HA 1 6 GLN HB3 2.900 . 2.900 2.652 2.650 2.653 . 0 0 "[ .]" 2
42 1 6 GLN HA 1 6 GLN QG 2.900 . 2.900 3.204 3.203 3.205 0.305 5 0 "[ .]" 2
43 1 6 GLN HB3 1 6 GLN QE 6.000 . 6.000 3.152 2.011 3.928 . 0 0 "[ .]" 2
44 1 6 GLN QE 1 6 GLN QG 3.600 . 3.600 2.362 2.196 2.626 . 0 0 "[ .]" 2
45 1 6 GLN H 1 7 SER H 5.400 . 5.400 2.829 2.771 2.862 . 0 0 "[ .]" 2
46 1 7 SER H 1 7 SER QB 5.400 . 5.400 2.219 2.101 2.296 . 0 0 "[ .]" 2
47 1 7 SER HA 1 7 SER QB 2.700 . 2.700 2.395 2.299 2.523 . 0 0 "[ .]" 2
48 1 7 SER H 1 8 GLN H 5.400 . 5.400 2.916 2.900 2.931 . 0 0 "[ .]" 2
49 1 7 SER HA 1 8 GLN H 4.400 . 4.400 3.558 3.542 3.574 . 0 0 "[ .]" 2
50 1 7 SER QB 1 8 GLN H 5.400 . 5.400 2.607 2.490 2.738 . 0 0 "[ .]" 2
51 1 8 GLN H 1 8 GLN HB3 4.400 . 4.400 3.658 3.633 3.676 . 0 0 "[ .]" 2
52 1 8 GLN H 1 8 GLN HB2 3.600 . 3.600 2.819 2.773 2.847 . 0 0 "[ .]" 2
53 1 8 GLN H 1 8 GLN QG 4.000 . 4.000 1.977 1.907 2.119 . 0 0 "[ .]" 2
54 1 8 GLN HB3 1 8 GLN QE 6.000 . 6.000 3.891 3.797 3.986 . 0 0 "[ .]" 2
55 1 8 GLN HB2 1 8 GLN QE 5.400 . 5.400 3.969 3.650 4.125 . 0 0 "[ .]" 2
56 1 8 GLN QE 1 8 GLN QG 3.600 . 3.600 2.262 2.190 2.314 . 0 0 "[ .]" 2
57 1 8 GLN HA 1 9 GLY H 4.900 . 4.900 3.519 3.492 3.548 . 0 0 "[ .]" 2
58 1 8 GLN HB3 1 9 GLY H 4.900 . 4.900 4.127 4.018 4.212 . 0 0 "[ .]" 2
59 1 8 GLN HB2 1 9 GLY H 4.900 . 4.900 2.905 2.751 3.031 . 0 0 "[ .]" 2
60 1 8 GLN QG 1 9 GLY H 3.600 . 3.600 3.590 3.521 3.616 0.016 1 0 "[ .]" 2
61 1 9 GLY H 1 9 GLY QA 2.700 . 2.700 2.388 2.366 2.412 . 0 0 "[ .]" 2
62 1 9 GLY H 1 10 TYR H 3.200 . 3.200 2.040 1.896 2.180 0.004 1 0 "[ .]" 2
63 1 9 GLY QA 1 10 TYR H 3.600 . 3.600 2.778 2.696 2.895 . 0 0 "[ .]" 2
64 1 10 TYR H 1 10 TYR HB3 4.400 . 4.400 3.681 3.630 3.732 . 0 0 "[ .]" 2
65 1 10 TYR H 1 10 TYR HB2 3.600 . 3.600 2.439 2.354 2.520 . 0 0 "[ .]" 2
66 1 10 TYR H 1 10 TYR QD 3.600 . 3.600 2.487 2.284 2.633 . 0 0 "[ .]" 2
67 1 10 TYR H 1 10 TYR QE 6.500 . 6.500 4.740 4.569 4.866 . 0 0 "[ .]" 2
68 1 10 TYR HB3 1 10 TYR QE 4.900 . 4.900 4.434 4.432 4.435 . 0 0 "[ .]" 2
69 1 10 TYR HB2 1 10 TYR QE 4.900 . 4.900 4.464 4.460 4.466 . 0 0 "[ .]" 2
70 1 10 TYR HB3 1 10 TYR QD 3.200 . 3.200 2.362 2.357 2.367 . 0 0 "[ .]" 2
71 1 10 TYR HB2 1 10 TYR QD 3.200 . 3.200 2.500 2.489 2.513 . 0 0 "[ .]" 2
72 1 10 TYR H 1 11 ASN H 5.400 . 5.400 4.560 4.525 4.600 . 0 0 "[ .]" 2
73 1 10 TYR HA 1 11 ASN H 4.000 . 4.000 2.455 2.415 2.511 . 0 0 "[ .]" 2
74 1 10 TYR HB3 1 11 ASN H 3.200 . 3.200 2.542 2.404 2.648 . 0 0 "[ .]" 2
75 1 10 TYR HB2 1 11 ASN H 4.000 . 4.000 3.801 3.704 3.864 . 0 0 "[ .]" 2
76 1 11 ASN H 1 11 ASN HB3 3.600 . 3.600 3.621 3.605 3.633 0.033 1 0 "[ .]" 2
77 1 11 ASN H 1 11 ASN HB2 2.900 . 2.900 2.651 2.615 2.737 . 0 0 "[ .]" 2
78 1 11 ASN H 1 11 ASN QD 4.400 . 4.400 3.069 1.899 4.013 0.001 3 0 "[ .]" 2
79 1 11 ASN HB2 1 11 ASN QD 3.200 . 3.200 2.790 2.253 3.277 0.077 2 0 "[ .]" 2
80 1 11 ASN H 1 12 CYS H 5.400 . 5.400 4.299 4.285 4.312 . 0 0 "[ .]" 2
81 1 11 ASN HA 1 12 CYS H 2.900 . 2.900 2.930 2.922 2.937 0.037 3 0 "[ .]" 2
82 1 11 ASN HB3 1 12 CYS H 3.200 . 3.200 1.909 1.877 1.996 0.023 4 0 "[ .]" 2
83 1 11 ASN HB2 1 12 CYS H 4.000 . 4.000 2.390 2.282 2.437 . 0 0 "[ .]" 2
84 1 12 CYS H 1 12 CYS HB3 4.000 . 4.000 3.942 3.915 3.963 . 0 0 "[ .]" 2
85 1 12 CYS H 1 12 CYS HB2 3.600 . 3.600 2.926 2.870 2.986 . 0 0 "[ .]" 2
86 1 12 CYS HA 1 13 CYS H 2.700 . 2.700 2.237 2.224 2.256 . 0 0 "[ .]" 2
87 1 12 CYS HB3 1 13 CYS H 4.000 . 4.000 3.262 3.202 3.333 . 0 0 "[ .]" 2
88 1 12 CYS HB2 1 13 CYS H 4.000 . 4.000 4.031 4.019 4.042 0.042 5 0 "[ .]" 2
89 1 13 CYS H 1 13 CYS HB3 3.200 . 3.200 3.533 3.531 3.536 0.336 2 0 "[ .]" 2
90 1 13 CYS H 1 13 CYS HB2 3.200 . 3.200 2.667 2.625 2.692 . 0 0 "[ .]" 2
91 1 13 CYS H 1 14 ASN H 5.400 . 5.400 4.592 4.576 4.609 . 0 0 "[ .]" 2
92 1 13 CYS HA 1 14 ASN H 2.200 . 2.200 2.216 2.207 2.225 0.025 4 0 "[ .]" 2
93 1 13 CYS HB3 1 14 ASN H 3.600 . 3.600 3.258 3.179 3.332 . 0 0 "[ .]" 2
94 1 13 CYS HB2 1 14 ASN H 4.000 . 4.000 3.959 3.908 4.004 0.004 2 0 "[ .]" 2
95 1 14 ASN H 1 14 ASN QB 2.700 . 2.700 2.435 2.181 2.614 . 0 0 "[ .]" 2
96 1 14 ASN H 1 14 ASN QD 5.400 . 5.400 3.475 2.392 4.297 . 0 0 "[ .]" 2
97 1 14 ASN HA 1 14 ASN QB 2.700 . 2.700 2.381 2.308 2.496 . 0 0 "[ .]" 2
98 1 14 ASN HA 1 14 ASN QD 6.000 . 6.000 3.416 2.228 4.137 . 0 0 "[ .]" 2
99 1 14 ASN QB 1 14 ASN QD 2.700 . 2.700 2.372 2.272 2.569 . 0 0 "[ .]" 2
100 1 14 ASN H 1 15 ASN H 4.900 . 4.900 4.596 4.566 4.617 . 0 0 "[ .]" 2
101 1 14 ASN HA 1 15 ASN H 3.200 . 3.200 2.230 2.219 2.243 . 0 0 "[ .]" 2
102 1 14 ASN QB 1 15 ASN H 3.200 . 3.200 3.190 3.128 3.209 0.009 2 0 "[ .]" 2
103 1 15 ASN H 1 15 ASN HB3 4.400 . 4.400 4.051 3.978 4.120 . 0 0 "[ .]" 2
104 1 15 ASN H 1 15 ASN HB2 4.000 . 4.000 3.528 3.328 3.803 . 0 0 "[ .]" 2
105 1 15 ASN H 1 15 ASN QD 6.000 . 6.000 3.850 3.141 4.461 . 0 0 "[ .]" 2
106 1 15 ASN HA 1 15 ASN QD 5.400 . 5.400 3.563 2.154 4.058 . 0 0 "[ .]" 2
107 1 15 ASN H 1 16 PRO QD 3.200 . 3.200 2.562 2.480 2.629 . 0 0 "[ .]" 2
108 1 15 ASN H 1 16 PRO QG 6.500 . 6.500 4.541 4.469 4.600 . 0 0 "[ .]" 2
109 1 15 ASN HA 1 16 PRO QD 2.700 . 2.700 1.949 1.919 1.989 . 0 0 "[ .]" 2
110 1 16 PRO QB 1 16 PRO QD 3.200 . 3.200 2.967 2.961 2.970 . 0 0 "[ .]" 2
111 1 16 PRO QD 1 16 PRO QG 3.200 . 3.200 1.970 1.969 1.971 . 0 0 "[ .]" 2
112 1 16 PRO HA 1 17 SER H 4.900 . 4.900 3.485 3.450 3.525 . 0 0 "[ .]" 2
113 1 16 PRO QB 1 17 SER H 3.600 . 3.600 3.385 3.250 3.483 . 0 0 "[ .]" 2
114 1 16 PRO QG 1 17 SER H 4.400 . 4.400 2.917 2.713 3.065 . 0 0 "[ .]" 2
115 1 16 PRO QD 1 17 SER H 4.400 . 4.400 2.380 2.313 2.439 . 0 0 "[ .]" 2
116 1 17 SER H 1 17 SER QB 2.900 . 2.900 2.622 2.246 2.874 . 0 0 "[ .]" 2
117 1 17 SER HA 1 17 SER QB 3.200 . 3.200 2.283 2.173 2.455 . 0 0 "[ .]" 2
118 1 17 SER H 1 18 SER H 4.400 . 4.400 2.674 2.648 2.704 . 0 0 "[ .]" 2
119 1 17 SER HA 1 18 SER H 4.400 . 4.400 3.323 3.304 3.339 . 0 0 "[ .]" 2
120 1 17 SER QB 1 18 SER H 4.400 . 4.400 3.559 3.328 3.840 . 0 0 "[ .]" 2
121 1 18 SER H 1 18 SER QB 3.600 . 3.600 2.961 2.650 3.250 . 0 0 "[ .]" 2
122 1 18 SER H 1 19 THR H 2.900 . 2.900 2.250 2.090 2.432 . 0 0 "[ .]" 2
123 1 18 SER HA 1 19 THR H 6.000 . 6.000 3.002 2.937 3.075 . 0 0 "[ .]" 2
124 1 18 SER QB 1 19 THR H 5.400 . 5.400 3.915 3.694 4.057 . 0 0 "[ .]" 2
125 1 19 THR H 1 19 THR HB 2.700 . 2.700 2.444 2.384 2.521 . 0 0 "[ .]" 2
126 1 19 THR H 1 19 THR MG 3.600 . 3.600 3.705 3.693 3.718 0.118 3 0 "[ .]" 2
127 1 19 THR HA 1 19 THR MG 2.900 . 2.900 2.545 2.540 2.551 . 0 0 "[ .]" 2
128 1 19 THR HB 1 19 THR MG 2.700 . 2.700 2.145 2.144 2.145 . 0 0 "[ .]" 2
129 1 19 THR H 1 20 LYS H 5.400 . 5.400 4.022 3.919 4.103 . 0 0 "[ .]" 2
130 1 19 THR HA 1 20 LYS H 2.200 . 2.200 2.253 2.248 2.257 0.057 5 0 "[ .]" 2
131 1 19 THR HB 1 20 LYS H 4.900 . 4.900 4.560 4.548 4.572 . 0 0 "[ .]" 2
132 1 20 LYS H 1 20 LYS HA 2.900 . 2.900 2.763 2.759 2.774 . 0 0 "[ .]" 2
133 1 20 LYS H 1 20 LYS QB 2.700 . 2.700 2.225 2.216 2.232 . 0 0 "[ .]" 2
134 1 20 LYS H 1 20 LYS QG 2.700 . 2.700 2.751 2.742 2.759 0.059 1 0 "[ .]" 2
135 1 20 LYS H 1 20 LYS QD 4.900 . 4.900 4.332 4.237 4.557 . 0 0 "[ .]" 2
136 1 20 LYS HA 1 20 LYS QB 3.200 . 3.200 2.508 2.506 2.510 . 0 0 "[ .]" 2
137 1 20 LYS HA 1 20 LYS QG 3.600 . 3.600 2.039 1.994 2.058 . 0 0 "[ .]" 2
138 1 20 LYS HA 1 20 LYS QD 4.900 . 4.900 3.766 3.755 3.788 . 0 0 "[ .]" 2
139 1 20 LYS QE 1 20 LYS QG 3.600 . 3.600 2.108 1.984 2.280 . 0 0 "[ .]" 2
140 1 20 LYS QD 1 20 LYS QE 4.900 . 4.900 2.078 2.052 2.107 . 0 0 "[ .]" 2
141 1 20 LYS H 1 21 VAL H 4.400 . 4.400 4.482 4.472 4.490 0.090 3 0 "[ .]" 2
142 1 20 LYS HA 1 21 VAL H 2.400 . 2.400 2.162 2.158 2.164 . 0 0 "[ .]" 2
143 1 20 LYS HA 1 21 VAL HB 4.900 . 4.900 4.473 4.460 4.487 . 0 0 "[ .]" 2
144 1 20 LYS HA 1 21 VAL MG1 6.000 . 6.000 5.452 5.447 5.456 . 0 0 "[ .]" 2
145 1 20 LYS HA 1 21 VAL MG2 4.400 . 4.400 3.954 3.942 3.964 . 0 0 "[ .]" 2
146 1 20 LYS QB 1 21 VAL H 4.000 . 4.000 3.474 3.450 3.494 . 0 0 "[ .]" 2
147 1 20 LYS QG 1 21 VAL H 3.600 . 3.600 3.661 3.657 3.666 0.066 5 0 "[ .]" 2
148 1 20 LYS QD 1 21 VAL H 4.900 . 4.900 4.910 4.905 4.915 0.015 1 0 "[ .]" 2
149 1 21 VAL H 1 21 VAL HB 2.400 . 2.400 2.339 2.327 2.349 . 0 0 "[ .]" 2
150 1 21 VAL H 1 21 VAL MG1 3.600 . 3.600 3.720 3.716 3.723 0.123 4 0 "[ .]" 2
151 1 21 VAL H 1 21 VAL MG2 2.400 . 2.400 2.464 2.456 2.477 0.077 5 0 "[ .]" 2
152 1 21 VAL HA 1 21 VAL MG1 2.700 . 2.700 2.509 2.468 2.529 . 0 0 "[ .]" 2
153 1 21 VAL HA 1 21 VAL MG2 2.700 . 2.700 2.301 2.295 2.306 . 0 0 "[ .]" 2
154 1 21 VAL H 1 22 GLU H 5.400 . 5.400 4.567 4.551 4.577 . 0 0 "[ .]" 2
155 1 21 VAL HA 1 22 GLU H 2.400 . 2.400 2.196 2.191 2.201 . 0 0 "[ .]" 2
156 1 21 VAL HB 1 22 GLU H 4.900 . 4.900 4.345 4.339 4.354 . 0 0 "[ .]" 2
157 1 21 VAL MG1 1 22 GLU H 3.600 . 3.600 2.705 2.456 2.796 . 0 0 "[ .]" 2
158 1 21 VAL MG2 1 22 GLU H 4.000 . 4.000 3.903 3.879 3.934 . 0 0 "[ .]" 2
159 1 22 GLU H 1 22 GLU HB3 4.000 . 4.000 3.759 3.756 3.765 . 0 0 "[ .]" 2
160 1 22 GLU H 1 22 GLU HB2 3.600 . 3.600 2.897 2.856 2.920 . 0 0 "[ .]" 2
161 1 22 GLU H 1 22 GLU QG 3.200 . 3.200 2.122 2.001 2.304 . 0 0 "[ .]" 2
162 1 22 GLU H 1 23 TYR H 2.400 . 2.400 1.869 1.866 1.873 0.034 1 0 "[ .]" 2
163 1 22 GLU HA 1 23 TYR H 4.900 . 4.900 3.447 3.445 3.449 . 0 0 "[ .]" 2
164 1 22 GLU HB3 1 23 TYR H 4.400 . 4.400 4.256 4.233 4.266 . 0 0 "[ .]" 2
165 1 22 GLU HB2 1 23 TYR H 3.600 . 3.600 3.110 3.086 3.119 . 0 0 "[ .]" 2
166 1 22 GLU QG 1 23 TYR H 4.000 . 4.000 3.543 3.480 3.648 . 0 0 "[ .]" 2
167 1 23 TYR H 1 23 TYR HB3 3.600 . 3.600 2.916 2.913 2.919 . 0 0 "[ .]" 2
168 1 23 TYR H 1 23 TYR HB2 4.400 . 4.400 2.462 2.458 2.471 . 0 0 "[ .]" 2
169 1 23 TYR H 1 23 TYR QD 4.000 . 4.000 4.027 4.022 4.030 0.030 3 0 "[ .]" 2
170 1 23 TYR H 1 23 TYR QE 6.000 . 6.000 6.136 6.132 6.138 0.138 3 0 "[ .]" 2
171 1 23 TYR HA 1 23 TYR QD 4.400 . 4.400 1.902 1.888 1.935 0.012 1 0 "[ .]" 2
172 1 23 TYR HB3 1 23 TYR QD 3.200 . 3.200 2.363 2.355 2.368 . 0 0 "[ .]" 2
173 1 23 TYR HB3 1 23 TYR QE 4.400 . 4.400 4.406 4.402 4.409 0.009 4 0 "[ .]" 2
174 1 23 TYR H 1 24 THR H 5.400 . 5.400 4.514 4.512 4.515 . 0 0 "[ .]" 2
175 1 23 TYR HA 1 24 THR H 4.400 . 4.400 2.427 2.420 2.430 . 0 0 "[ .]" 2
176 1 23 TYR HB3 1 24 THR H 4.400 . 4.400 3.036 3.027 3.051 . 0 0 "[ .]" 2
177 1 23 TYR HB2 1 24 THR H 4.400 . 4.400 3.955 3.948 3.969 . 0 0 "[ .]" 2
178 1 24 THR H 1 24 THR HB 3.600 . 3.600 3.360 3.351 3.381 . 0 0 "[ .]" 2
179 1 24 THR H 1 24 THR MG 4.000 . 4.000 4.053 4.052 4.054 0.054 2 0 "[ .]" 2
180 1 24 THR HA 1 24 THR MG 2.900 . 2.900 2.026 2.005 2.038 . 0 0 "[ .]" 2
181 1 24 THR HB 1 24 THR MG 2.400 . 2.400 2.106 2.105 2.107 . 0 0 "[ .]" 2
182 1 24 THR H 1 25 ASP H 6.000 . 6.000 3.673 3.667 3.684 . 0 0 "[ .]" 2
183 1 24 THR HA 1 25 ASP H 2.400 . 2.400 2.161 2.153 2.166 . 0 0 "[ .]" 2
184 1 24 THR HB 1 25 ASP H 4.900 . 4.900 4.161 4.146 4.170 . 0 0 "[ .]" 2
185 1 24 THR MG 1 25 ASP H 2.900 . 2.900 2.963 2.958 2.970 0.070 5 0 "[ .]" 2
186 1 25 ASP HA 1 25 ASP HB3 2.900 . 2.900 2.628 2.452 2.673 . 0 0 "[ .]" 2
187 1 25 ASP H 1 26 ALA H 5.400 . 5.400 4.361 4.347 4.368 . 0 0 "[ .]" 2
188 1 25 ASP HA 1 26 ALA H 3.600 . 3.600 2.771 2.763 2.783 . 0 0 "[ .]" 2
189 1 25 ASP HB3 1 26 ALA H 3.200 . 3.200 1.881 1.868 1.926 0.032 1 0 "[ .]" 2
190 1 25 ASP HB2 1 26 ALA H 3.600 . 3.600 3.287 2.904 3.385 . 0 0 "[ .]" 2
191 1 26 ALA H 1 26 ALA MB 2.400 . 2.400 2.207 2.143 2.259 . 0 0 "[ .]" 2
192 1 26 ALA HA 1 26 ALA MB 2.400 . 2.400 2.143 2.127 2.152 . 0 0 "[ .]" 2
193 1 26 ALA H 1 27 SER H 3.600 . 3.600 2.626 2.616 2.633 . 0 0 "[ .]" 2
194 1 26 ALA HA 1 27 SER H 4.000 . 4.000 3.347 3.341 3.349 . 0 0 "[ .]" 2
195 1 26 ALA MB 1 27 SER H 3.200 . 3.200 3.187 3.171 3.198 . 0 0 "[ .]" 2
196 1 27 SER H 1 27 SER HB3 3.600 . 3.600 3.631 3.623 3.636 0.036 3 0 "[ .]" 2
197 1 27 SER H 1 27 SER HB2 3.200 . 3.200 2.738 2.731 2.754 . 0 0 "[ .]" 2
198 1 27 SER HA 1 27 SER HB3 2.900 . 2.900 2.330 2.323 2.333 . 0 0 "[ .]" 2
199 1 27 SER H 1 28 GLY H 2.400 . 2.400 2.480 2.465 2.489 0.089 5 0 "[ .]" 2
200 1 27 SER HA 1 28 GLY H 4.000 . 4.000 3.195 3.185 3.203 . 0 0 "[ .]" 2
201 1 27 SER HB3 1 28 GLY H 4.400 . 4.400 4.472 4.465 4.475 0.075 5 0 "[ .]" 2
202 1 27 SER HB2 1 28 GLY H 4.000 . 4.000 3.671 3.657 3.686 . 0 0 "[ .]" 2
203 1 28 GLY H 1 28 GLY QA 2.400 . 2.400 2.334 2.330 2.338 . 0 0 "[ .]" 2
204 1 28 GLY H 1 29 GLN H 4.400 . 4.400 4.427 4.415 4.434 0.034 1 0 "[ .]" 2
205 1 28 GLY QA 1 29 GLN H 2.400 . 2.400 2.111 2.109 2.113 . 0 0 "[ .]" 2
206 1 28 GLY QA 1 29 GLN HB3 5.400 . 5.400 5.213 5.177 5.224 . 0 0 "[ .]" 2
207 1 28 GLY QA 1 29 GLN HB2 5.400 . 5.400 4.143 4.020 4.194 . 0 0 "[ .]" 2
208 1 29 GLN H 1 29 GLN HB3 4.000 . 4.000 3.717 3.631 3.752 . 0 0 "[ .]" 2
209 1 29 GLN H 1 29 GLN HB2 3.600 . 3.600 2.555 2.509 2.584 . 0 0 "[ .]" 2
210 1 29 GLN H 1 29 GLN QG 4.000 . 4.000 3.215 3.089 3.514 . 0 0 "[ .]" 2
211 1 29 GLN HB3 1 29 GLN QE 4.900 . 4.900 2.965 2.768 3.404 . 0 0 "[ .]" 2
212 1 29 GLN HB2 1 29 GLN QE 4.400 . 4.400 3.640 3.546 3.690 . 0 0 "[ .]" 2
213 1 29 GLN QE 1 29 GLN QG 4.000 . 4.000 2.262 2.190 2.311 . 0 0 "[ .]" 2
214 1 29 GLN H 1 30 TRP H 4.900 . 4.900 4.443 4.435 4.452 . 0 0 "[ .]" 2
215 1 29 GLN HA 1 30 TRP H 3.200 . 3.200 2.342 2.333 2.358 . 0 0 "[ .]" 2
216 1 29 GLN HB3 1 30 TRP H 4.400 . 4.400 2.880 2.870 2.894 . 0 0 "[ .]" 2
217 1 29 GLN HB2 1 30 TRP H 5.400 . 5.400 4.052 4.018 4.119 . 0 0 "[ .]" 2
218 1 29 GLN QG 1 30 TRP H 5.400 . 5.400 3.762 3.529 3.856 . 0 0 "[ .]" 2
219 1 30 TRP H 1 30 TRP HB3 4.400 . 4.400 3.866 3.855 3.889 . 0 0 "[ .]" 2
220 1 30 TRP H 1 30 TRP HB2 4.000 . 4.000 2.891 2.880 2.916 . 0 0 "[ .]" 2
221 1 30 TRP H 1 30 TRP HD1 3.600 . 3.600 2.123 2.106 2.179 . 0 0 "[ .]" 2
222 1 30 TRP H 1 30 TRP HE1 6.000 . 6.000 4.654 4.635 4.713 . 0 0 "[ .]" 2
223 1 30 TRP HA 1 30 TRP HD1 6.000 . 6.000 3.549 3.541 3.566 . 0 0 "[ .]" 2
224 1 30 TRP HB3 1 30 TRP HE1 5.400 . 5.400 5.251 5.248 5.253 . 0 0 "[ .]" 2
225 1 30 TRP HB2 1 30 TRP HE1 5.400 . 5.400 5.004 4.999 5.007 . 0 0 "[ .]" 2
226 1 30 TRP H 1 31 GLY H 5.400 . 5.400 4.438 4.433 4.447 . 0 0 "[ .]" 2
227 1 30 TRP HA 1 31 GLY H 2.700 . 2.700 2.543 2.502 2.559 . 0 0 "[ .]" 2
228 1 30 TRP HB3 1 31 GLY H 4.000 . 4.000 2.209 2.184 2.266 . 0 0 "[ .]" 2
229 1 30 TRP HB2 1 31 GLY H 4.900 . 4.900 2.949 2.916 3.034 . 0 0 "[ .]" 2
230 1 31 GLY H 1 32 VAL H 5.400 . 5.400 4.431 4.424 4.444 . 0 0 "[ .]" 2
231 1 31 GLY H 1 32 VAL MG1 6.500 . 6.500 6.323 6.303 6.360 . 0 0 "[ .]" 2
232 1 31 GLY H 1 32 VAL MG2 6.000 . 6.000 4.677 4.652 4.700 . 0 0 "[ .]" 2
233 1 31 GLY QA 1 32 VAL H 3.200 . 3.200 2.272 2.262 2.280 . 0 0 "[ .]" 2
234 1 32 VAL H 1 32 VAL HB 3.200 . 3.200 2.441 2.432 2.453 . 0 0 "[ .]" 2
235 1 32 VAL H 1 32 VAL MG1 4.400 . 4.400 3.757 3.748 3.764 . 0 0 "[ .]" 2
236 1 32 VAL H 1 32 VAL MG2 3.600 . 3.600 2.915 2.873 2.969 . 0 0 "[ .]" 2
237 1 32 VAL HA 1 32 VAL MG1 2.900 . 2.900 2.469 2.458 2.487 . 0 0 "[ .]" 2
238 1 32 VAL HA 1 32 VAL MG2 2.900 . 2.900 2.138 2.113 2.161 . 0 0 "[ .]" 2
239 1 32 VAL HB 1 32 VAL MG1 2.400 . 2.400 2.108 2.107 2.110 . 0 0 "[ .]" 2
240 1 32 VAL HB 1 32 VAL MG2 2.400 . 2.400 2.136 2.132 2.140 . 0 0 "[ .]" 2
241 1 32 VAL HA 1 33 GLN H 2.400 . 2.400 2.200 2.179 2.226 . 0 0 "[ .]" 2
242 1 32 VAL HB 1 33 GLN H 4.400 . 4.400 4.207 4.140 4.277 . 0 0 "[ .]" 2
243 1 32 VAL MG1 1 33 GLN H 2.900 . 2.900 2.183 2.044 2.322 . 0 0 "[ .]" 2
244 1 32 VAL MG2 1 33 GLN H 3.600 . 3.600 3.733 3.716 3.744 0.144 1 0 "[ .]" 2
245 1 33 GLN H 1 33 GLN QB 3.200 . 3.200 2.798 2.716 2.885 . 0 0 "[ .]" 2
246 1 33 GLN H 1 33 GLN QG 4.000 . 4.000 3.559 3.226 3.879 . 0 0 "[ .]" 2
247 1 33 GLN HA 1 33 GLN QB 2.900 . 2.900 2.451 2.388 2.484 . 0 0 "[ .]" 2
248 1 33 GLN HA 1 33 GLN QG 3.200 . 3.200 2.202 2.043 2.339 . 0 0 "[ .]" 2
249 1 33 GLN QB 1 33 GLN QE 3.200 . 3.200 3.170 3.017 3.226 0.026 1 0 "[ .]" 2
250 1 33 GLN QE 1 33 GLN QG 2.400 . 2.400 2.188 2.177 2.217 . 0 0 "[ .]" 2
251 1 34 ASN HA 1 35 GLY H 3.200 . 3.200 3.144 3.114 3.169 . 0 0 "[ .]" 2
252 1 34 ASN QB 1 35 GLY H 4.900 . 4.900 3.599 3.564 3.633 . 0 0 "[ .]" 2
253 1 35 GLY H 1 35 GLY QA 2.400 . 2.400 2.260 2.256 2.264 . 0 0 "[ .]" 2
254 1 35 GLY H 1 36 GLN H 3.600 . 3.600 2.502 2.459 2.559 . 0 0 "[ .]" 2
255 1 35 GLY QA 1 36 GLN H 3.600 . 3.600 2.825 2.794 2.839 . 0 0 "[ .]" 2
256 1 36 GLN H 1 36 GLN HB3 3.200 . 3.200 3.243 3.225 3.254 0.054 4 0 "[ .]" 2
257 1 36 GLN H 1 36 GLN HB2 4.000 . 4.000 3.880 3.839 3.958 . 0 0 "[ .]" 2
258 1 36 GLN H 1 36 GLN QG 3.600 . 3.600 2.280 2.234 2.351 . 0 0 "[ .]" 2
259 1 36 GLN H 1 37 TRP H 4.900 . 4.900 4.397 4.381 4.411 . 0 0 "[ .]" 2
260 1 36 GLN HA 1 37 TRP H 2.700 . 2.700 2.257 2.245 2.278 . 0 0 "[ .]" 2
261 1 36 GLN HB3 1 37 TRP H 4.000 . 4.000 4.079 4.071 4.095 0.095 3 0 "[ .]" 2
262 1 36 GLN HB2 1 37 TRP H 3.600 . 3.600 2.965 2.884 3.010 . 0 0 "[ .]" 2
263 1 36 GLN QG 1 37 TRP H 4.000 . 4.000 3.892 3.639 4.014 0.014 5 0 "[ .]" 2
264 1 37 TRP H 1 37 TRP HB3 3.200 . 3.200 3.390 3.388 3.391 0.191 4 0 "[ .]" 2
265 1 37 TRP H 1 37 TRP HB2 3.200 . 3.200 2.054 2.053 2.054 . 0 0 "[ .]" 2
266 1 37 TRP H 1 37 TRP HD1 3.600 . 3.600 3.757 3.745 3.762 0.162 5 0 "[ .]" 2
267 1 37 TRP H 1 37 TRP HE1 6.500 . 6.500 5.609 5.592 5.624 . 0 0 "[ .]" 2
268 1 37 TRP H 1 37 TRP HE3 4.900 . 4.900 4.707 4.697 4.715 . 0 0 "[ .]" 2
269 1 37 TRP HA 1 37 TRP HD1 4.900 . 4.900 4.305 4.301 4.310 . 0 0 "[ .]" 2
270 1 37 TRP HA 1 37 TRP HE3 3.200 . 3.200 1.883 1.874 1.888 0.026 1 0 "[ .]" 2
271 1 37 TRP HB3 1 37 TRP HD1 2.900 . 2.900 3.306 3.301 3.310 0.410 4 0 "[ .]" 2
272 1 37 TRP HB2 1 37 TRP HD1 3.600 . 3.600 2.450 2.449 2.451 . 0 0 "[ .]" 2
273 1 37 TRP HB3 1 37 TRP HE3 3.600 . 3.600 3.289 3.283 3.299 . 0 0 "[ .]" 2
274 1 37 TRP HB2 1 37 TRP HE3 4.400 . 4.400 4.228 4.226 4.231 . 0 0 "[ .]" 2
275 1 37 TRP HH2 1 37 TRP HZ3 2.400 . 2.400 2.470 2.468 2.471 0.071 2 0 "[ .]" 2
276 1 37 TRP H 1 38 CYS H 5.400 . 5.400 4.580 4.573 4.589 . 0 0 "[ .]" 2
277 1 37 TRP HA 1 38 CYS H 2.400 . 2.400 2.170 2.165 2.175 . 0 0 "[ .]" 2
278 1 37 TRP HB3 1 38 CYS H 4.000 . 4.000 3.294 3.266 3.331 . 0 0 "[ .]" 2
279 1 37 TRP HB2 1 38 CYS H 4.900 . 4.900 4.338 4.325 4.359 . 0 0 "[ .]" 2
280 1 38 CYS H 1 38 CYS HB3 4.400 . 4.400 3.171 3.155 3.196 . 0 0 "[ .]" 2
281 1 38 CYS HA 1 38 CYS HB3 2.900 . 2.900 2.481 2.473 2.487 . 0 0 "[ .]" 2
282 1 38 CYS HA 1 38 CYS HB2 2.900 . 2.900 2.451 2.447 2.457 . 0 0 "[ .]" 2
283 1 38 CYS H 1 39 GLY H 6.000 . 6.000 4.420 4.407 4.430 . 0 0 "[ .]" 2
284 1 38 CYS HA 1 39 GLY H 2.700 . 2.700 2.299 2.280 2.325 . 0 0 "[ .]" 2
285 1 38 CYS HB3 1 39 GLY H 4.000 . 4.000 4.072 4.060 4.080 0.080 4 0 "[ .]" 2
286 1 38 CYS HB2 1 39 GLY H 3.600 . 3.600 2.904 2.858 2.936 . 0 0 "[ .]" 2
287 1 39 GLY H 1 40 ILE H 6.000 . 6.000 4.498 4.487 4.508 . 0 0 "[ .]" 2
288 1 39 GLY QA 1 40 ILE H 2.900 . 2.900 2.147 2.145 2.149 . 0 0 "[ .]" 2
289 1 40 ILE H 1 40 ILE HB 2.900 . 2.900 2.360 2.339 2.378 . 0 0 "[ .]" 2
290 1 40 ILE H 1 40 ILE QG 3.200 . 3.200 2.643 2.589 2.702 . 0 0 "[ .]" 2
291 1 40 ILE H 1 40 ILE MG 4.000 . 4.000 3.740 3.721 3.754 . 0 0 "[ .]" 2
292 1 40 ILE H 1 40 ILE MD 4.000 . 4.000 3.986 3.955 4.012 0.012 4 0 "[ .]" 2
293 1 40 ILE HA 1 40 ILE QG 3.200 . 3.200 2.219 2.195 2.245 . 0 0 "[ .]" 2
294 1 40 ILE HA 1 40 ILE MG 2.700 . 2.700 2.534 2.515 2.547 . 0 0 "[ .]" 2
295 1 40 ILE HA 1 40 ILE MD 4.000 . 4.000 3.654 3.635 3.671 . 0 0 "[ .]" 2
296 1 40 ILE HB 1 40 ILE QG 3.600 . 3.600 2.301 2.295 2.308 . 0 0 "[ .]" 2
297 1 40 ILE HB 1 40 ILE MG 2.400 . 2.400 2.126 2.108 2.143 . 0 0 "[ .]" 2
298 1 40 ILE HB 1 40 ILE MD 2.900 . 2.900 2.418 2.405 2.425 . 0 0 "[ .]" 2
299 1 40 ILE QG 1 40 ILE MG 2.900 . 2.900 2.362 2.340 2.389 . 0 0 "[ .]" 2
300 1 40 ILE MD 1 40 ILE QG 2.400 . 2.400 1.881 1.875 1.890 0.025 2 0 "[ .]" 2
301 1 40 ILE MD 1 40 ILE MG 2.400 . 2.400 1.845 1.838 1.850 0.062 3 0 "[ .]" 2
302 1 40 ILE HA 1 41 ASP H 2.700 . 2.700 2.169 2.165 2.173 . 0 0 "[ .]" 2
303 1 40 ILE HB 1 41 ASP H 5.400 . 5.400 4.379 4.347 4.411 . 0 0 "[ .]" 2
304 1 40 ILE QG 1 41 ASP H 4.400 . 4.400 4.052 4.034 4.076 . 0 0 "[ .]" 2
305 1 40 ILE MG 1 41 ASP H 4.000 . 4.000 2.820 2.691 2.968 . 0 0 "[ .]" 2
306 1 40 ILE MG 1 41 ASP HA 4.900 . 4.900 3.367 3.309 3.418 . 0 0 "[ .]" 2
307 1 40 ILE MD 1 41 ASP H 4.900 . 4.900 4.988 4.981 4.997 0.097 1 0 "[ .]" 2
308 1 41 ASP H 1 41 ASP HB3 4.000 . 4.000 2.861 2.664 3.081 . 0 0 "[ .]" 2
309 1 41 ASP H 1 41 ASP HB2 4.000 . 4.000 3.124 2.973 3.241 . 0 0 "[ .]" 2
310 1 41 ASP H 1 42 TYR H 6.500 . 6.500 4.410 4.384 4.432 . 0 0 "[ .]" 2
311 1 41 ASP HA 1 42 TYR H 2.400 . 2.400 2.270 2.233 2.296 . 0 0 "[ .]" 2
312 1 41 ASP HB3 1 42 TYR H 5.400 . 5.400 3.881 3.607 4.174 . 0 0 "[ .]" 2
313 1 41 ASP HB2 1 42 TYR H 4.900 . 4.900 4.189 4.151 4.244 . 0 0 "[ .]" 2
314 1 42 TYR H 1 42 TYR HB3 3.200 . 3.200 3.442 3.437 3.449 0.249 5 0 "[ .]" 2
315 1 42 TYR H 1 42 TYR HB2 2.900 . 2.900 2.120 2.118 2.123 . 0 0 "[ .]" 2
316 1 42 TYR H 1 42 TYR QD 3.200 . 3.200 3.018 2.841 3.239 0.039 5 0 "[ .]" 2
317 1 42 TYR H 1 42 TYR QE 5.400 . 5.400 4.999 4.967 5.038 . 0 0 "[ .]" 2
318 1 42 TYR HA 1 42 TYR QD 3.200 . 3.200 2.022 1.925 2.150 . 0 0 "[ .]" 2
319 1 42 TYR HA 1 42 TYR QE 4.900 . 4.900 4.074 4.050 4.107 . 0 0 "[ .]" 2
320 1 42 TYR HB3 1 42 TYR QD 3.200 . 3.200 2.544 2.451 2.676 . 0 0 "[ .]" 2
321 1 42 TYR HB2 1 42 TYR QD 3.200 . 3.200 2.582 2.297 2.775 . 0 0 "[ .]" 2
322 1 42 TYR HB3 1 42 TYR QE 4.400 . 4.400 4.474 4.451 4.505 0.105 5 0 "[ .]" 2
323 1 42 TYR H 1 43 SER H 3.600 . 3.600 2.502 2.442 2.575 . 0 0 "[ .]" 2
324 1 42 TYR HA 1 43 SER H 4.400 . 4.400 3.546 3.535 3.556 . 0 0 "[ .]" 2
325 1 42 TYR HB3 1 43 SER H 4.400 . 4.400 3.344 3.271 3.387 . 0 0 "[ .]" 2
326 1 42 TYR HB2 1 43 SER H 5.400 . 5.400 2.867 2.817 2.918 . 0 0 "[ .]" 2
327 1 43 SER H 1 43 SER QB 3.200 . 3.200 2.321 2.096 2.610 . 0 0 "[ .]" 2
328 1 43 SER HA 1 43 SER QB 2.700 . 2.700 2.422 2.304 2.542 . 0 0 "[ .]" 2
329 1 43 SER H 1 44 TYR H 2.700 . 2.700 2.553 2.477 2.603 . 0 0 "[ .]" 2
330 1 43 SER QB 1 44 TYR H 4.000 . 4.000 3.337 3.205 3.489 . 0 0 "[ .]" 2
331 1 44 TYR H 1 44 TYR HA 2.900 . 2.900 2.904 2.894 2.916 0.016 4 0 "[ .]" 2
332 1 44 TYR H 1 44 TYR HB3 2.700 . 2.700 2.223 2.203 2.245 . 0 0 "[ .]" 2
333 1 44 TYR H 1 44 TYR HB2 2.900 . 2.900 2.919 2.914 2.923 0.023 1 0 "[ .]" 2
334 1 44 TYR H 1 44 TYR QD 4.000 . 4.000 4.003 3.964 4.031 0.031 1 0 "[ .]" 2
335 1 44 TYR H 1 44 TYR QE 6.000 . 6.000 6.061 6.052 6.075 0.075 4 0 "[ .]" 2
336 1 44 TYR HA 1 44 TYR QD 3.600 . 3.600 2.760 2.562 2.973 . 0 0 "[ .]" 2
337 1 44 TYR HB3 1 44 TYR QD 2.700 . 2.700 2.333 2.291 2.385 . 0 0 "[ .]" 2
338 1 44 TYR HB2 1 44 TYR QD 2.900 . 2.900 2.521 2.434 2.616 . 0 0 "[ .]" 2
339 1 44 TYR HB3 1 44 TYR QE 4.400 . 4.400 4.415 4.404 4.429 0.029 5 0 "[ .]" 2
340 1 44 TYR HB2 1 44 TYR QE 4.900 . 4.900 4.471 4.449 4.497 . 0 0 "[ .]" 2
341 1 44 TYR HA 1 45 GLY H 3.200 . 3.200 2.239 2.193 2.323 . 0 0 "[ .]" 2
342 1 44 TYR HB3 1 45 GLY H 6.000 . 6.000 4.383 4.077 4.589 . 0 0 "[ .]" 2
343 1 44 TYR HB2 1 45 GLY H 6.000 . 6.000 4.148 3.850 4.420 . 0 0 "[ .]" 2
344 1 45 GLY QA 1 46 GLN H 3.600 . 3.600 2.763 2.588 2.927 . 0 0 "[ .]" 2
345 1 46 GLN H 1 46 GLN QB 3.200 . 3.200 2.374 2.159 2.854 . 0 0 "[ .]" 2
346 1 46 GLN H 1 46 GLN QG 4.000 . 4.000 3.432 3.102 3.810 . 0 0 "[ .]" 2
347 1 46 GLN QE 1 46 GLN QG 4.000 . 4.000 2.325 2.180 2.565 . 0 0 "[ .]" 2
348 1 3 CYS HA 1 5 ALA H 4.900 . 4.900 3.439 3.286 3.564 . 0 0 "[ .]" 2
349 1 3 CYS HA 1 6 GLN H 6.500 . 6.500 4.346 4.218 4.412 . 0 0 "[ .]" 2
350 1 3 CYS HB3 1 6 GLN H 6.500 . 6.500 2.944 2.744 3.054 . 0 0 "[ .]" 2
351 1 3 CYS HB2 1 6 GLN H 6.500 . 6.500 4.485 3.859 4.685 . 0 0 "[ .]" 2
352 1 3 CYS HA 1 41 ASP HB3 6.500 . 6.500 3.343 3.067 3.775 . 0 0 "[ .]" 2
353 1 3 CYS HA 1 41 ASP HB2 5.400 . 5.400 2.840 2.763 3.070 . 0 0 "[ .]" 2
354 1 3 CYS HA 1 44 TYR QD 4.900 . 4.900 4.410 3.931 4.570 . 0 0 "[ .]" 2
355 1 3 CYS HB3 1 44 TYR QD 6.500 . 6.500 5.166 4.732 5.369 . 0 0 "[ .]" 2
356 1 3 CYS HB2 1 44 TYR QD 4.400 . 4.400 3.721 3.407 4.338 . 0 0 "[ .]" 2
357 1 3 CYS HB3 1 44 TYR QE 6.500 . 6.500 6.298 5.543 6.508 0.008 4 0 "[ .]" 2
358 1 3 CYS HB2 1 44 TYR QE 5.400 . 5.400 5.039 4.904 5.420 0.020 2 0 "[ .]" 2
359 1 4 TRP HD1 1 5 ALA H 6.000 . 6.000 4.721 4.640 4.788 . 0 0 "[ .]" 2
360 1 4 TRP HE1 1 5 ALA MB 6.500 . 6.500 5.573 5.525 5.626 . 0 0 "[ .]" 2
361 1 4 TRP HE3 1 5 ALA H 4.400 . 4.400 2.748 2.575 2.921 . 0 0 "[ .]" 2
362 1 4 TRP HE3 1 5 ALA HA 2.900 . 2.900 2.238 2.194 2.297 . 0 0 "[ .]" 2
363 1 4 TRP HE3 1 5 ALA MB 3.200 . 3.200 2.984 2.902 3.039 . 0 0 "[ .]" 2
364 1 4 TRP HZ3 1 5 ALA H 6.000 . 6.000 4.152 3.982 4.324 . 0 0 "[ .]" 2
365 1 4 TRP HZ3 1 5 ALA HA 3.600 . 3.600 3.151 3.115 3.210 . 0 0 "[ .]" 2
366 1 4 TRP HZ3 1 5 ALA MB 3.600 . 3.600 2.731 2.614 2.816 . 0 0 "[ .]" 2
367 1 4 TRP HZ2 1 5 ALA MB 4.900 . 4.900 4.746 4.672 4.818 . 0 0 "[ .]" 2
368 1 4 TRP H 1 6 GLN H 6.000 . 6.000 4.146 4.051 4.255 . 0 0 "[ .]" 2
369 1 4 TRP HE3 1 8 GLN H 6.500 . 6.500 5.400 5.368 5.494 . 0 0 "[ .]" 2
370 1 4 TRP HE3 1 8 GLN QG 4.900 . 4.900 4.450 4.228 4.735 . 0 0 "[ .]" 2
371 1 4 TRP HE3 1 8 GLN QE 4.900 . 4.900 4.407 4.018 4.662 . 0 0 "[ .]" 2
372 1 4 TRP HZ3 1 8 GLN H 6.500 . 6.500 6.454 6.355 6.511 0.011 1 0 "[ .]" 2
373 1 4 TRP HZ3 1 8 GLN QG 5.400 . 5.400 5.030 4.867 5.240 . 0 0 "[ .]" 2
374 1 4 TRP HE3 1 27 SER HB3 4.400 . 4.400 2.042 2.025 2.059 . 0 0 "[ .]" 2
375 1 4 TRP HE3 1 27 SER HB2 5.400 . 5.400 3.459 3.438 3.487 . 0 0 "[ .]" 2
376 1 4 TRP HZ3 1 27 SER HB3 3.600 . 3.600 2.014 2.008 2.021 . 0 0 "[ .]" 2
377 1 4 TRP HZ3 1 27 SER HB2 4.400 . 4.400 1.973 1.928 2.025 . 0 0 "[ .]" 2
378 1 4 TRP HZ3 1 28 GLY QA 5.400 . 5.400 5.005 4.954 5.043 . 0 0 "[ .]" 2
379 1 4 TRP HH2 1 28 GLY QA 4.400 . 4.400 4.157 4.109 4.193 . 0 0 "[ .]" 2
380 1 4 TRP HZ2 1 28 GLY QA 3.200 . 3.200 3.363 3.351 3.376 0.176 2 0 "[ .]" 2
381 1 4 TRP HE1 1 29 GLN H 5.400 . 5.400 4.178 4.128 4.256 . 0 0 "[ .]" 2
382 1 4 TRP HZ2 1 29 GLN H 3.200 . 3.200 2.475 2.411 2.513 . 0 0 "[ .]" 2
383 1 4 TRP HZ2 1 29 GLN HB3 6.500 . 6.500 5.134 4.945 5.203 . 0 0 "[ .]" 2
384 1 4 TRP HZ2 1 29 GLN HB2 5.400 . 5.400 4.249 4.237 4.272 . 0 0 "[ .]" 2
385 1 4 TRP HE3 1 30 TRP HE1 6.500 . 6.500 5.182 5.150 5.211 . 0 0 "[ .]" 2
386 1 4 TRP HZ3 1 30 TRP HE1 4.900 . 4.900 3.134 3.071 3.191 . 0 0 "[ .]" 2
387 1 4 TRP HZ3 1 30 TRP HH2 4.000 . 4.000 3.567 3.532 3.610 . 0 0 "[ .]" 2
388 1 4 TRP HZ3 1 30 TRP HZ2 2.900 . 2.900 2.516 2.496 2.532 . 0 0 "[ .]" 2
389 1 4 TRP HH2 1 30 TRP HE1 4.400 . 4.400 2.935 2.923 2.960 . 0 0 "[ .]" 2
390 1 4 TRP HZ2 1 30 TRP HE1 5.400 . 5.400 4.955 4.943 4.987 . 0 0 "[ .]" 2
391 1 4 TRP HZ2 1 30 TRP HA 6.000 . 6.000 3.749 3.721 3.832 . 0 0 "[ .]" 2
392 1 4 TRP HE1 1 39 GLY QA 5.400 . 5.400 5.053 5.007 5.083 . 0 0 "[ .]" 2
393 1 4 TRP HZ2 1 39 GLY QA 3.600 . 3.600 3.658 3.649 3.664 0.064 3 0 "[ .]" 2
394 1 4 TRP HE1 1 40 ILE H 4.900 . 4.900 4.706 4.665 4.748 . 0 0 "[ .]" 2
395 1 4 TRP HE1 1 40 ILE HA 6.000 . 6.000 5.226 5.192 5.246 . 0 0 "[ .]" 2
396 1 4 TRP HE1 1 40 ILE HB 6.000 . 6.000 4.955 4.939 4.972 . 0 0 "[ .]" 2
397 1 4 TRP HE1 1 40 ILE MG 5.400 . 5.400 4.425 4.333 4.524 . 0 0 "[ .]" 2
398 1 4 TRP HH2 1 40 ILE H 5.400 . 5.400 2.934 2.887 2.979 . 0 0 "[ .]" 2
399 1 4 TRP HZ2 1 40 ILE H 2.900 . 2.900 2.557 2.541 2.583 . 0 0 "[ .]" 2
400 1 4 TRP HZ2 1 40 ILE HB 4.400 . 4.400 3.025 2.996 3.044 . 0 0 "[ .]" 2
401 1 4 TRP HZ2 1 40 ILE QG 5.400 . 5.400 4.524 4.480 4.563 . 0 0 "[ .]" 2
402 1 4 TRP HZ2 1 40 ILE MG 4.900 . 4.900 3.935 3.880 4.003 . 0 0 "[ .]" 2
403 1 4 TRP HZ2 1 40 ILE MD 4.900 . 4.900 4.985 4.971 4.993 0.093 2 0 "[ .]" 2
404 1 4 TRP H 1 41 ASP HB3 4.400 . 4.400 4.196 3.952 4.315 . 0 0 "[ .]" 2
405 1 4 TRP H 1 41 ASP HB2 4.400 . 4.400 2.913 2.819 3.078 . 0 0 "[ .]" 2
406 1 4 TRP HD1 1 41 ASP H 6.000 . 6.000 6.006 5.991 6.012 0.012 1 0 "[ .]" 2
407 1 4 TRP HE1 1 41 ASP H 5.400 . 5.400 4.439 4.386 4.471 . 0 0 "[ .]" 2
408 1 4 TRP HE1 1 41 ASP HA 2.700 . 2.700 2.278 2.142 2.369 . 0 0 "[ .]" 2
409 1 4 TRP HE1 1 41 ASP HB3 4.400 . 4.400 4.182 4.025 4.358 . 0 0 "[ .]" 2
410 1 4 TRP HE1 1 41 ASP HB2 3.600 . 3.600 2.749 2.585 2.862 . 0 0 "[ .]" 2
411 1 4 TRP HD1 1 42 TYR H 4.900 . 4.900 4.939 4.933 4.946 0.046 2 0 "[ .]" 2
412 1 4 TRP HE1 1 42 TYR H 4.400 . 4.400 4.115 3.943 4.232 . 0 0 "[ .]" 2
413 1 5 ALA HA 1 8 GLN H 4.900 . 4.900 3.569 3.517 3.672 . 0 0 "[ .]" 2
414 1 5 ALA MB 1 8 GLN H 5.400 . 5.400 4.361 4.331 4.391 . 0 0 "[ .]" 2
415 1 5 ALA MB 1 8 GLN QE 6.000 . 6.000 4.769 4.214 5.108 . 0 0 "[ .]" 2
416 1 5 ALA HA 1 10 TYR H 6.500 . 6.500 4.461 4.391 4.527 . 0 0 "[ .]" 2
417 1 5 ALA MB 1 10 TYR H 4.400 . 4.400 3.215 3.123 3.273 . 0 0 "[ .]" 2
418 1 5 ALA MB 1 10 TYR HB3 3.600 . 3.600 2.776 2.731 2.827 . 0 0 "[ .]" 2
419 1 5 ALA MB 1 10 TYR HB2 3.200 . 3.200 1.855 1.844 1.873 0.056 3 0 "[ .]" 2
420 1 5 ALA MB 1 10 TYR QE 4.900 . 4.900 4.990 4.970 5.014 0.114 1 0 "[ .]" 2
421 1 5 ALA MB 1 11 ASN H 6.000 . 6.000 4.240 4.186 4.319 . 0 0 "[ .]" 2
422 1 5 ALA MB 1 12 CYS H 5.400 . 5.400 5.464 5.457 5.472 0.072 5 0 "[ .]" 2
423 1 5 ALA MB 1 13 CYS H 5.400 . 5.400 5.337 5.320 5.349 . 0 0 "[ .]" 2
424 1 5 ALA MB 1 30 TRP HE1 6.000 . 6.000 5.191 5.147 5.239 . 0 0 "[ .]" 2
425 1 5 ALA MB 1 30 TRP HZ3 3.600 . 3.600 2.849 2.808 2.897 . 0 0 "[ .]" 2
426 1 5 ALA MB 1 30 TRP HH2 3.600 . 3.600 2.931 2.913 2.958 . 0 0 "[ .]" 2
427 1 5 ALA MB 1 38 CYS HA 4.900 . 4.900 4.395 4.330 4.425 . 0 0 "[ .]" 2
428 1 5 ALA H 1 39 GLY QA 5.400 . 5.400 3.211 3.192 3.251 . 0 0 "[ .]" 2
429 1 5 ALA MB 1 39 GLY H 3.200 . 3.200 3.202 3.194 3.209 0.009 1 0 "[ .]" 2
430 1 5 ALA MB 1 39 GLY QA 2.900 . 2.900 1.887 1.880 1.907 0.020 2 0 "[ .]" 2
431 1 5 ALA MB 1 40 ILE H 5.400 . 5.400 4.308 4.260 4.350 . 0 0 "[ .]" 2
432 1 6 GLN H 1 8 GLN H 5.400 . 5.400 4.479 4.318 4.611 . 0 0 "[ .]" 2
433 1 6 GLN HA 1 8 GLN H 4.900 . 4.900 4.066 3.926 4.246 . 0 0 "[ .]" 2
434 1 6 GLN HA 1 9 GLY H 4.000 . 4.000 2.928 2.893 2.958 . 0 0 "[ .]" 2
435 1 6 GLN HB3 1 9 GLY H 5.400 . 5.400 5.352 5.342 5.362 . 0 0 "[ .]" 2
436 1 6 GLN HB2 1 9 GLY H 4.900 . 4.900 4.921 4.915 4.928 0.028 4 0 "[ .]" 2
437 1 6 GLN HA 1 10 TYR H 3.200 . 3.200 2.742 2.438 3.070 . 0 0 "[ .]" 2
438 1 7 SER QB 1 8 GLN QE 4.400 . 4.400 4.196 3.984 4.387 . 0 0 "[ .]" 2
439 1 7 SER HA 1 9 GLY H 4.900 . 4.900 4.597 4.433 4.771 . 0 0 "[ .]" 2
440 1 8 GLN H 1 10 TYR H 4.400 . 4.400 3.820 3.665 3.960 . 0 0 "[ .]" 2
441 1 8 GLN H 1 10 TYR QD 4.900 . 4.900 3.785 3.629 4.048 . 0 0 "[ .]" 2
442 1 8 GLN HB3 1 10 TYR QD 4.400 . 4.400 3.450 3.285 3.540 . 0 0 "[ .]" 2
443 1 8 GLN HB2 1 10 TYR QD 3.600 . 3.600 1.872 1.863 1.879 0.037 1 0 "[ .]" 2
444 1 8 GLN HB3 1 10 TYR QE 4.400 . 4.400 2.663 2.499 2.826 . 0 0 "[ .]" 2
445 1 8 GLN HB2 1 10 TYR QE 4.400 . 4.400 2.398 2.095 2.817 . 0 0 "[ .]" 2
446 1 8 GLN QG 1 10 TYR QD 4.400 . 4.400 3.536 3.383 3.767 . 0 0 "[ .]" 2
447 1 8 GLN QG 1 10 TYR QE 5.400 . 5.400 4.130 3.898 4.428 . 0 0 "[ .]" 2
448 1 8 GLN QE 1 27 SER HB3 4.900 . 4.900 3.225 2.884 3.485 . 0 0 "[ .]" 2
449 1 8 GLN H 1 30 TRP HH2 6.500 . 6.500 5.320 5.093 5.553 . 0 0 "[ .]" 2
450 1 8 GLN HB3 1 30 TRP HH2 6.000 . 6.000 4.821 4.621 5.177 . 0 0 "[ .]" 2
451 1 8 GLN HB2 1 30 TRP HH2 4.900 . 4.900 3.697 3.549 3.978 . 0 0 "[ .]" 2
452 1 8 GLN QE 1 30 TRP HE1 5.400 . 5.400 5.183 4.667 5.399 . 0 0 "[ .]" 2
453 1 9 GLY H 1 10 TYR QD 4.400 . 4.400 2.883 2.770 3.036 . 0 0 "[ .]" 2
454 1 9 GLY H 1 10 TYR QE 6.500 . 6.500 4.670 4.498 4.908 . 0 0 "[ .]" 2
455 1 10 TYR QD 1 11 ASN H 4.900 . 4.900 3.685 3.616 3.775 . 0 0 "[ .]" 2
456 1 10 TYR QE 1 11 ASN H 6.000 . 6.000 5.770 5.720 5.842 . 0 0 "[ .]" 2
457 1 10 TYR H 1 30 TRP HZ3 5.400 . 5.400 4.950 4.808 5.050 . 0 0 "[ .]" 2
458 1 10 TYR H 1 30 TRP HH2 6.500 . 6.500 5.080 4.856 5.249 . 0 0 "[ .]" 2
459 1 10 TYR HB3 1 30 TRP HZ3 4.000 . 4.000 2.235 2.224 2.252 . 0 0 "[ .]" 2
460 1 10 TYR HB2 1 30 TRP HZ3 3.600 . 3.600 2.668 2.638 2.703 . 0 0 "[ .]" 2
461 1 10 TYR HB3 1 30 TRP HH2 4.000 . 4.000 4.113 4.108 4.120 0.120 2 0 "[ .]" 2
462 1 10 TYR HB2 1 30 TRP HH2 4.000 . 4.000 3.363 3.324 3.397 . 0 0 "[ .]" 2
463 1 10 TYR QD 1 30 TRP HZ3 3.200 . 3.200 2.322 2.312 2.332 . 0 0 "[ .]" 2
464 1 10 TYR QD 1 30 TRP HH2 4.400 . 4.400 3.202 3.166 3.220 . 0 0 "[ .]" 2
465 1 10 TYR QE 1 30 TRP HZ3 4.900 . 4.900 3.690 3.675 3.700 . 0 0 "[ .]" 2
466 1 10 TYR QE 1 30 TRP HH2 5.400 . 5.400 3.723 3.674 3.753 . 0 0 "[ .]" 2
467 1 10 TYR QD 1 37 TRP H 4.900 . 4.900 4.258 4.229 4.285 . 0 0 "[ .]" 2
468 1 10 TYR QD 1 37 TRP HB3 4.900 . 4.900 2.102 2.069 2.146 . 0 0 "[ .]" 2
469 1 10 TYR QD 1 37 TRP HB2 4.900 . 4.900 2.535 2.507 2.557 . 0 0 "[ .]" 2
470 1 10 TYR QD 1 37 TRP HE1 6.000 . 6.000 6.108 6.098 6.119 0.119 4 0 "[ .]" 2
471 1 10 TYR QE 1 37 TRP H 4.900 . 4.900 4.923 4.920 4.925 0.025 4 0 "[ .]" 2
472 1 10 TYR QE 1 37 TRP HB3 4.900 . 4.900 3.416 3.363 3.458 . 0 0 "[ .]" 2
473 1 10 TYR QE 1 37 TRP HB2 4.900 . 4.900 3.091 3.072 3.107 . 0 0 "[ .]" 2
474 1 10 TYR QE 1 37 TRP HE1 6.000 . 6.000 4.939 4.896 4.972 . 0 0 "[ .]" 2
475 1 11 ASN QD 1 12 CYS H 6.000 . 6.000 4.211 3.971 4.492 . 0 0 "[ .]" 2
476 1 11 ASN H 1 37 TRP H 6.000 . 6.000 5.452 5.424 5.492 . 0 0 "[ .]" 2
477 1 11 ASN H 1 38 CYS H 5.400 . 5.400 5.393 5.363 5.414 0.014 2 0 "[ .]" 2
478 1 11 ASN H 1 38 CYS HA 5.400 . 5.400 3.078 3.039 3.103 . 0 0 "[ .]" 2
479 1 12 CYS HA 1 39 GLY H 3.200 . 3.200 1.886 1.881 1.890 0.019 5 0 "[ .]" 2
480 1 12 CYS HB3 1 39 GLY H 5.400 . 5.400 4.260 4.224 4.282 . 0 0 "[ .]" 2
481 1 12 CYS HB2 1 39 GLY H 6.000 . 6.000 4.761 4.744 4.768 . 0 0 "[ .]" 2
482 1 12 CYS HA 1 41 ASP H 6.500 . 6.500 5.490 5.399 5.597 . 0 0 "[ .]" 2
483 1 12 CYS HB3 1 44 TYR QD 4.400 . 4.400 3.257 3.091 3.403 . 0 0 "[ .]" 2
484 1 12 CYS HB2 1 44 TYR QD 4.000 . 4.000 3.970 3.833 4.013 0.013 5 0 "[ .]" 2
485 1 12 CYS HB3 1 44 TYR QE 5.400 . 5.400 3.310 2.828 3.519 . 0 0 "[ .]" 2
486 1 12 CYS HB2 1 44 TYR QE 4.400 . 4.400 2.915 2.569 3.154 . 0 0 "[ .]" 2
487 1 13 CYS HA 1 15 ASN H 6.500 . 6.500 6.069 6.030 6.118 . 0 0 "[ .]" 2
488 1 13 CYS HB3 1 15 ASN H 6.500 . 6.500 6.066 5.991 6.108 . 0 0 "[ .]" 2
489 1 13 CYS HB2 1 15 ASN H 6.500 . 6.500 5.535 5.440 5.620 . 0 0 "[ .]" 2
490 1 13 CYS H 1 16 PRO HA 6.500 . 6.500 5.801 5.620 5.999 . 0 0 "[ .]" 2
491 1 13 CYS H 1 19 THR MG 6.000 . 6.000 5.107 5.083 5.190 . 0 0 "[ .]" 2
492 1 13 CYS H 1 33 GLN QE 6.000 . 6.000 5.449 5.392 5.513 . 0 0 "[ .]" 2
493 1 13 CYS HB3 1 33 GLN QE 4.000 . 4.000 2.488 2.388 2.570 . 0 0 "[ .]" 2
494 1 13 CYS HB2 1 33 GLN QE 4.000 . 4.000 4.015 4.009 4.022 0.022 1 0 "[ .]" 2
495 1 13 CYS H 1 38 CYS HA 4.900 . 4.900 4.340 4.269 4.414 . 0 0 "[ .]" 2
496 1 13 CYS H 1 38 CYS HB3 4.400 . 4.400 4.322 4.250 4.402 0.002 2 0 "[ .]" 2
497 1 13 CYS H 1 38 CYS HB2 3.600 . 3.600 2.606 2.531 2.687 . 0 0 "[ .]" 2
498 1 13 CYS HB3 1 38 CYS H 6.000 . 6.000 5.912 5.901 5.928 . 0 0 "[ .]" 2
499 1 13 CYS HB2 1 38 CYS H 6.500 . 6.500 6.514 6.495 6.533 0.033 4 0 "[ .]" 2
500 1 13 CYS H 1 39 GLY H 3.600 . 3.600 3.122 3.092 3.145 . 0 0 "[ .]" 2
501 1 13 CYS HA 1 39 GLY H 6.000 . 6.000 5.036 4.950 5.099 . 0 0 "[ .]" 2
502 1 13 CYS H 1 39 GLY QA 6.000 . 6.000 3.749 3.728 3.775 . 0 0 "[ .]" 2
503 1 13 CYS H 1 40 ILE HA 4.400 . 4.400 3.168 3.106 3.224 . 0 0 "[ .]" 2
504 1 13 CYS H 1 40 ILE MD 6.000 . 6.000 5.225 5.157 5.267 . 0 0 "[ .]" 2
505 1 13 CYS H 1 40 ILE MG 6.000 . 6.000 5.057 4.995 5.119 . 0 0 "[ .]" 2
506 1 13 CYS H 1 40 ILE QG 6.000 . 6.000 3.597 3.525 3.643 . 0 0 "[ .]" 2
507 1 13 CYS HB3 1 40 ILE HA 4.900 . 4.900 4.287 4.221 4.312 . 0 0 "[ .]" 2
508 1 13 CYS HB2 1 40 ILE HA 4.400 . 4.400 2.708 2.641 2.755 . 0 0 "[ .]" 2
509 1 13 CYS H 1 41 ASP H 4.400 . 4.400 4.442 4.420 4.464 0.064 2 0 "[ .]" 2
510 1 13 CYS HB3 1 41 ASP H 6.000 . 6.000 5.991 5.948 6.011 0.011 5 0 "[ .]" 2
511 1 13 CYS HB2 1 41 ASP H 5.400 . 5.400 4.251 4.209 4.271 . 0 0 "[ .]" 2
512 1 13 CYS H 1 44 TYR QD 5.400 . 5.400 5.034 4.819 5.205 . 0 0 "[ .]" 2
513 1 14 ASN H 1 19 THR MG 6.000 . 6.000 4.824 4.754 4.967 . 0 0 "[ .]" 2
514 1 14 ASN H 1 33 GLN QE 3.200 . 3.200 3.168 3.081 3.234 0.034 2 0 "[ .]" 2
515 1 14 ASN QB 1 33 GLN QE 4.000 . 4.000 3.931 3.718 4.003 0.003 5 0 "[ .]" 2
516 1 14 ASN H 1 38 CYS HB3 6.000 . 6.000 5.240 5.198 5.296 . 0 0 "[ .]" 2
517 1 14 ASN H 1 38 CYS HB2 4.900 . 4.900 4.622 4.590 4.655 . 0 0 "[ .]" 2
518 1 14 ASN H 1 44 TYR QE 6.500 . 6.500 4.299 4.219 4.357 . 0 0 "[ .]" 2
519 1 14 ASN HA 1 44 TYR QE 4.000 . 4.000 1.932 1.885 2.099 0.015 5 0 "[ .]" 2
520 1 15 ASN HA 1 17 SER H 4.900 . 4.900 3.315 3.211 3.449 . 0 0 "[ .]" 2
521 1 15 ASN HB3 1 17 SER H 6.500 . 6.500 3.871 3.745 4.071 . 0 0 "[ .]" 2
522 1 15 ASN HB2 1 17 SER H 6.500 . 6.500 4.893 4.690 5.305 . 0 0 "[ .]" 2
523 1 15 ASN HA 1 18 SER H 6.500 . 6.500 4.612 4.480 4.704 . 0 0 "[ .]" 2
524 1 15 ASN HB3 1 18 SER H 4.900 . 4.900 3.786 3.331 4.016 . 0 0 "[ .]" 2
525 1 15 ASN HB2 1 18 SER H 6.000 . 6.000 4.395 3.873 4.635 . 0 0 "[ .]" 2
526 1 15 ASN QD 1 18 SER QB 6.000 . 6.000 5.168 4.391 5.542 . 0 0 "[ .]" 2
527 1 15 ASN H 1 44 TYR QD 6.000 . 6.000 3.670 3.604 3.897 . 0 0 "[ .]" 2
528 1 15 ASN H 1 44 TYR QE 5.400 . 5.400 2.003 1.890 2.432 0.010 5 0 "[ .]" 2
529 1 16 PRO HA 1 40 ILE MG 3.600 . 3.600 2.685 2.471 2.882 . 0 0 "[ .]" 2
530 1 16 PRO QB 1 40 ILE MG 2.900 . 2.900 1.917 1.893 1.967 0.007 1 0 "[ .]" 2
531 1 16 PRO QB 1 40 ILE HA 4.000 . 4.000 2.691 2.414 3.081 . 0 0 "[ .]" 2
532 1 16 PRO QB 1 41 ASP H 6.000 . 6.000 2.527 2.305 2.700 . 0 0 "[ .]" 2
533 1 16 PRO QB 1 42 TYR H 6.500 . 6.500 4.712 4.535 4.861 . 0 0 "[ .]" 2
534 1 16 PRO QB 1 42 TYR HA 4.000 . 4.000 3.701 3.291 4.017 0.017 1 0 "[ .]" 2
535 1 16 PRO QB 1 42 TYR QD 4.000 . 4.000 3.443 3.180 3.829 . 0 0 "[ .]" 2
536 1 16 PRO QB 1 42 TYR QE 4.000 . 4.000 3.771 3.480 4.018 0.018 5 0 "[ .]" 2
537 1 16 PRO QG 1 42 TYR H 6.500 . 6.500 4.508 4.426 4.588 . 0 0 "[ .]" 2
538 1 16 PRO QG 1 42 TYR HA 4.400 . 4.400 2.755 2.645 2.878 . 0 0 "[ .]" 2
539 1 16 PRO QG 1 43 SER H 6.500 . 6.500 5.089 4.982 5.157 . 0 0 "[ .]" 2
540 1 16 PRO HA 1 44 TYR QD 4.900 . 4.900 4.925 4.911 4.939 0.039 4 0 "[ .]" 2
541 1 16 PRO HA 1 44 TYR QE 5.400 . 5.400 5.380 5.327 5.433 0.033 2 0 "[ .]" 2
542 1 17 SER H 1 19 THR H 5.400 . 5.400 4.478 4.319 4.647 . 0 0 "[ .]" 2
543 1 17 SER HA 1 19 THR H 5.400 . 5.400 4.207 4.174 4.283 . 0 0 "[ .]" 2
544 1 17 SER HA 1 40 ILE MG 6.000 . 6.000 4.846 4.602 5.110 . 0 0 "[ .]" 2
545 1 17 SER H 1 42 TYR QD 6.000 . 6.000 5.120 4.874 5.323 . 0 0 "[ .]" 2
546 1 17 SER H 1 42 TYR QE 5.400 . 5.400 4.838 4.659 5.033 . 0 0 "[ .]" 2
547 1 17 SER HA 1 42 TYR QD 4.900 . 4.900 4.794 4.691 4.868 . 0 0 "[ .]" 2
548 1 17 SER HA 1 42 TYR QE 3.200 . 3.200 3.212 3.209 3.217 0.017 5 0 "[ .]" 2
549 1 17 SER QB 1 42 TYR QE 4.900 . 4.900 4.016 3.277 4.684 . 0 0 "[ .]" 2
550 1 19 THR MG 1 22 GLU H 6.000 . 6.000 4.431 4.402 4.484 . 0 0 "[ .]" 2
551 1 19 THR MG 1 31 GLY H 4.900 . 4.900 3.751 3.715 3.798 . 0 0 "[ .]" 2
552 1 19 THR MG 1 31 GLY QA 3.200 . 3.200 1.940 1.923 1.976 . 0 0 "[ .]" 2
553 1 19 THR MG 1 32 VAL H 3.600 . 3.600 3.631 3.628 3.637 0.037 3 0 "[ .]" 2
554 1 19 THR HA 1 33 GLN QE 4.000 . 4.000 4.024 4.015 4.037 0.037 2 0 "[ .]" 2
555 1 19 THR HB 1 33 GLN QE 6.000 . 6.000 3.951 3.869 4.025 . 0 0 "[ .]" 2
556 1 19 THR MG 1 33 GLN QE 3.200 . 3.200 2.118 2.050 2.150 . 0 0 "[ .]" 2
557 1 19 THR H 1 40 ILE MG 5.400 . 5.400 4.433 4.181 4.669 . 0 0 "[ .]" 2
558 1 19 THR H 1 40 ILE MD 5.400 . 5.400 3.712 3.552 3.826 . 0 0 "[ .]" 2
559 1 19 THR MG 1 40 ILE H 6.500 . 6.500 5.576 5.517 5.644 . 0 0 "[ .]" 2
560 1 19 THR MG 1 40 ILE HA 6.000 . 6.000 4.779 4.701 4.861 . 0 0 "[ .]" 2
561 1 19 THR MG 1 40 ILE QG 3.600 . 3.600 2.691 2.612 2.765 . 0 0 "[ .]" 2
562 1 19 THR MG 1 40 ILE MG 4.400 . 4.400 3.802 3.740 3.847 . 0 0 "[ .]" 2
563 1 19 THR MG 1 40 ILE MD 3.200 . 3.200 1.904 1.894 1.922 0.006 4 0 "[ .]" 2
564 1 19 THR MG 1 41 ASP H 6.500 . 6.500 6.355 6.303 6.422 . 0 0 "[ .]" 2
565 1 20 LYS H 1 40 ILE MD 6.000 . 6.000 4.878 4.803 4.995 . 0 0 "[ .]" 2
566 1 21 VAL HA 1 23 TYR H 4.000 . 4.000 3.473 3.445 3.492 . 0 0 "[ .]" 2
567 1 21 VAL HB 1 23 TYR H 4.900 . 4.900 4.930 4.906 4.940 0.040 4 0 "[ .]" 2
568 1 21 VAL MG1 1 23 TYR H 2.900 . 2.900 2.408 2.130 2.498 . 0 0 "[ .]" 2
569 1 21 VAL MG2 1 23 TYR H 4.400 . 4.400 4.285 4.249 4.313 . 0 0 "[ .]" 2
570 1 21 VAL MG1 1 24 THR H 5.400 . 5.400 4.446 4.441 4.449 . 0 0 "[ .]" 2
571 1 21 VAL MG2 1 24 THR H 6.500 . 6.500 6.575 6.574 6.576 0.076 4 0 "[ .]" 2
572 1 21 VAL MG1 1 25 ASP H 6.500 . 6.500 5.212 5.209 5.218 . 0 0 "[ .]" 2
573 1 21 VAL MG2 1 25 ASP H 6.500 . 6.500 6.657 6.650 6.679 0.179 5 0 "[ .]" 2
574 1 21 VAL MG1 1 29 GLN H 5.400 . 5.400 4.762 4.742 4.785 . 0 0 "[ .]" 2
575 1 21 VAL MG2 1 29 GLN H 6.500 . 6.500 4.571 4.527 4.663 . 0 0 "[ .]" 2
576 1 21 VAL MG1 1 29 GLN HA 5.400 . 5.400 2.888 2.784 2.927 . 0 0 "[ .]" 2
577 1 21 VAL MG2 1 29 GLN HA 6.000 . 6.000 3.850 3.846 3.853 . 0 0 "[ .]" 2
578 1 21 VAL MG1 1 29 GLN HB3 6.000 . 6.000 1.879 1.874 1.885 0.026 1 0 "[ .]" 2
579 1 21 VAL MG1 1 29 GLN HB2 4.000 . 4.000 3.377 3.352 3.440 . 0 0 "[ .]" 2
580 1 21 VAL MG2 1 29 GLN HB3 6.000 . 6.000 1.843 1.818 1.855 0.082 5 0 "[ .]" 2
581 1 21 VAL MG2 1 29 GLN HB2 4.400 . 4.400 2.760 2.695 2.981 . 0 0 "[ .]" 2
582 1 21 VAL MG1 1 29 GLN QG 4.000 . 4.000 2.363 2.128 2.470 . 0 0 "[ .]" 2
583 1 21 VAL MG2 1 29 GLN QG 4.400 . 4.400 3.354 2.971 3.465 . 0 0 "[ .]" 2
584 1 21 VAL MG1 1 29 GLN QE 3.600 . 3.600 2.296 1.969 3.101 . 0 0 "[ .]" 2
585 1 21 VAL MG2 1 29 GLN QE 3.200 . 3.200 2.753 2.565 2.926 . 0 0 "[ .]" 2
586 1 21 VAL MG1 1 30 TRP H 4.000 . 4.000 1.937 1.891 2.011 0.009 1 0 "[ .]" 2
587 1 21 VAL MG2 1 30 TRP H 5.400 . 5.400 3.122 3.003 3.163 . 0 0 "[ .]" 2
588 1 21 VAL HA 1 31 GLY H 6.500 . 6.500 4.560 4.544 4.580 . 0 0 "[ .]" 2
589 1 21 VAL HA 1 31 GLY QA 5.400 . 5.400 2.463 2.394 2.494 . 0 0 "[ .]" 2
590 1 21 VAL MG1 1 31 GLY H 6.500 . 6.500 4.735 4.704 4.801 . 0 0 "[ .]" 2
591 1 21 VAL MG2 1 31 GLY H 6.500 . 6.500 4.665 4.549 4.728 . 0 0 "[ .]" 2
592 1 21 VAL HA 1 32 VAL H 6.000 . 6.000 4.531 4.426 4.584 . 0 0 "[ .]" 2
593 1 21 VAL H 1 40 ILE MD 4.400 . 4.400 3.877 3.811 3.939 . 0 0 "[ .]" 2
594 1 21 VAL HA 1 40 ILE MD 3.200 . 3.200 2.513 2.382 2.609 . 0 0 "[ .]" 2
595 1 21 VAL MG1 1 40 ILE HB 6.000 . 6.000 4.415 4.386 4.443 . 0 0 "[ .]" 2
596 1 21 VAL MG2 1 40 ILE HB 6.000 . 6.000 3.187 3.127 3.237 . 0 0 "[ .]" 2
597 1 21 VAL MG1 1 40 ILE QG 6.000 . 6.000 4.477 4.434 4.521 . 0 0 "[ .]" 2
598 1 21 VAL MG2 1 40 ILE QG 6.000 . 6.000 3.463 3.375 3.547 . 0 0 "[ .]" 2
599 1 21 VAL MG1 1 40 ILE MG 4.400 . 4.400 4.513 4.504 4.519 0.119 3 0 "[ .]" 2
600 1 21 VAL MG2 1 40 ILE MG 3.600 . 3.600 2.808 2.764 2.889 . 0 0 "[ .]" 2
601 1 21 VAL MG1 1 40 ILE MD 3.600 . 3.600 3.306 3.238 3.345 . 0 0 "[ .]" 2
602 1 21 VAL MG2 1 40 ILE MD 2.900 . 2.900 1.812 1.802 1.823 0.098 5 0 "[ .]" 2
603 1 22 GLU H 1 30 TRP H 6.500 . 6.500 4.168 4.124 4.203 . 0 0 "[ .]" 2
604 1 22 GLU H 1 30 TRP HB3 6.500 . 6.500 5.342 5.311 5.392 . 0 0 "[ .]" 2
605 1 22 GLU H 1 30 TRP HB2 6.500 . 6.500 4.193 4.166 4.243 . 0 0 "[ .]" 2
606 1 22 GLU H 1 31 GLY QA 4.400 . 4.400 2.164 2.122 2.241 . 0 0 "[ .]" 2
607 1 22 GLU H 1 32 VAL H 6.000 . 6.000 3.598 3.566 3.629 . 0 0 "[ .]" 2
608 1 22 GLU H 1 32 VAL MG1 6.500 . 6.500 6.055 5.978 6.085 . 0 0 "[ .]" 2
609 1 22 GLU H 1 32 VAL MG2 6.000 . 6.000 3.807 3.753 3.839 . 0 0 "[ .]" 2
610 1 22 GLU HB3 1 32 VAL MG1 6.000 . 6.000 4.918 4.866 4.998 . 0 0 "[ .]" 2
611 1 22 GLU HB3 1 32 VAL MG2 6.000 . 6.000 3.159 3.140 3.196 . 0 0 "[ .]" 2
612 1 22 GLU HB2 1 32 VAL MG1 5.400 . 5.400 4.436 4.408 4.477 . 0 0 "[ .]" 2
613 1 22 GLU HB2 1 32 VAL MG2 4.900 . 4.900 1.895 1.880 1.911 0.020 3 0 "[ .]" 2
614 1 22 GLU QG 1 32 VAL MG1 4.400 . 4.400 3.683 3.526 3.925 . 0 0 "[ .]" 2
615 1 22 GLU QG 1 32 VAL MG2 3.200 . 3.200 2.444 2.397 2.466 . 0 0 "[ .]" 2
616 1 22 GLU H 1 37 TRP HE3 6.500 . 6.500 5.578 5.560 5.604 . 0 0 "[ .]" 2
617 1 22 GLU H 1 37 TRP HZ2 6.000 . 6.000 6.147 6.128 6.161 0.161 1 0 "[ .]" 2
618 1 22 GLU H 1 37 TRP HH2 6.500 . 6.500 3.701 3.680 3.717 . 0 0 "[ .]" 2
619 1 22 GLU HB3 1 37 TRP HZ3 4.900 . 4.900 4.716 4.690 4.766 . 0 0 "[ .]" 2
620 1 22 GLU HB2 1 37 TRP HZ3 3.600 . 3.600 2.977 2.958 3.023 . 0 0 "[ .]" 2
621 1 22 GLU HB3 1 37 TRP HH2 4.400 . 4.400 3.353 3.298 3.371 . 0 0 "[ .]" 2
622 1 22 GLU HB2 1 37 TRP HH2 4.400 . 4.400 1.864 1.859 1.869 0.041 4 0 "[ .]" 2
623 1 22 GLU QG 1 37 TRP HZ3 3.600 . 3.600 3.305 3.271 3.359 . 0 0 "[ .]" 2
624 1 22 GLU QG 1 37 TRP HH2 3.600 . 3.600 3.621 3.613 3.644 0.044 4 0 "[ .]" 2
625 1 22 GLU H 1 40 ILE MD 4.400 . 4.400 3.942 3.810 4.054 . 0 0 "[ .]" 2
626 1 23 TYR QD 1 24 THR H 4.000 . 4.000 3.104 3.097 3.118 . 0 0 "[ .]" 2
627 1 23 TYR QE 1 24 THR H 6.000 . 6.000 4.035 4.024 4.050 . 0 0 "[ .]" 2
628 1 23 TYR QD 1 25 ASP H 6.000 . 6.000 4.306 4.273 4.325 . 0 0 "[ .]" 2
629 1 23 TYR QD 1 25 ASP HA 6.000 . 6.000 5.742 5.728 5.755 . 0 0 "[ .]" 2
630 1 23 TYR QE 1 25 ASP H 6.500 . 6.500 5.205 5.178 5.214 . 0 0 "[ .]" 2
631 1 23 TYR QE 1 25 ASP HA 5.400 . 5.400 5.505 5.499 5.511 0.111 3 0 "[ .]" 2
632 1 23 TYR QE 1 25 ASP HB3 4.900 . 4.900 4.173 4.157 4.209 . 0 0 "[ .]" 2
633 1 23 TYR QE 1 25 ASP HB2 4.400 . 4.400 3.163 3.088 3.416 . 0 0 "[ .]" 2
634 1 23 TYR QE 1 27 SER H 6.500 . 6.500 5.470 5.453 5.490 . 0 0 "[ .]" 2
635 1 23 TYR H 1 30 TRP H 4.000 . 4.000 3.098 3.056 3.147 . 0 0 "[ .]" 2
636 1 23 TYR H 1 30 TRP HA 6.500 . 6.500 4.849 4.821 4.896 . 0 0 "[ .]" 2
637 1 23 TYR H 1 30 TRP HB3 4.900 . 4.900 4.624 4.606 4.660 . 0 0 "[ .]" 2
638 1 23 TYR H 1 30 TRP HB2 5.400 . 5.400 3.072 3.053 3.112 . 0 0 "[ .]" 2
639 1 23 TYR HB2 1 30 TRP H 6.500 . 6.500 3.689 3.659 3.778 . 0 0 "[ .]" 2
640 1 23 TYR QD 1 30 TRP H 6.000 . 6.000 4.252 4.219 4.340 . 0 0 "[ .]" 2
641 1 23 TYR QD 1 30 TRP HB3 4.400 . 4.400 3.998 3.977 4.014 . 0 0 "[ .]" 2
642 1 23 TYR QD 1 30 TRP HB2 4.900 . 4.900 3.245 3.219 3.266 . 0 0 "[ .]" 2
643 1 23 TYR QD 1 30 TRP HD1 4.400 . 4.400 2.979 2.977 2.984 . 0 0 "[ .]" 2
644 1 23 TYR QD 1 30 TRP HE1 4.400 . 4.400 2.851 2.831 2.875 . 0 0 "[ .]" 2
645 1 23 TYR QD 1 30 TRP HH2 4.400 . 4.400 4.804 4.799 4.809 0.409 2 0 "[ .]" 2
646 1 23 TYR QE 1 30 TRP H 6.500 . 6.500 6.362 6.328 6.457 . 0 0 "[ .]" 2
647 1 23 TYR QE 1 30 TRP HD1 4.900 . 4.900 5.102 5.099 5.108 0.208 5 0 "[ .]" 2
648 1 23 TYR QE 1 30 TRP HE1 4.900 . 4.900 4.015 4.002 4.029 . 0 0 "[ .]" 2
649 1 23 TYR H 1 31 GLY H 6.500 . 6.500 4.573 4.538 4.662 . 0 0 "[ .]" 2
650 1 23 TYR H 1 31 GLY QA 6.000 . 6.000 3.391 3.348 3.475 . 0 0 "[ .]" 2
651 1 23 TYR H 1 32 VAL MG1 6.500 . 6.500 6.548 6.525 6.560 0.060 4 0 "[ .]" 2
652 1 23 TYR H 1 32 VAL MG2 6.500 . 6.500 3.970 3.956 3.981 . 0 0 "[ .]" 2
653 1 23 TYR QE 1 32 VAL MG2 5.400 . 5.400 5.590 5.576 5.612 0.212 5 0 "[ .]" 2
654 1 23 TYR H 1 37 TRP HZ3 4.900 . 4.900 3.000 2.984 3.023 . 0 0 "[ .]" 2
655 1 23 TYR H 1 37 TRP HH2 6.000 . 6.000 2.926 2.916 2.930 . 0 0 "[ .]" 2
656 1 23 TYR HB3 1 37 TRP HZ3 4.400 . 4.400 3.937 3.898 3.961 . 0 0 "[ .]" 2
657 1 23 TYR HB2 1 37 TRP HZ3 4.400 . 4.400 2.493 2.464 2.512 . 0 0 "[ .]" 2
658 1 23 TYR HB3 1 37 TRP HH2 4.400 . 4.400 4.136 4.128 4.148 . 0 0 "[ .]" 2
659 1 23 TYR HB2 1 37 TRP HH2 4.400 . 4.400 2.527 2.511 2.540 . 0 0 "[ .]" 2
660 1 23 TYR QD 1 37 TRP HH2 4.900 . 4.900 2.827 2.811 2.844 . 0 0 "[ .]" 2
661 1 23 TYR QD 1 37 TRP HZ2 4.900 . 4.900 2.206 2.171 2.252 . 0 0 "[ .]" 2
662 1 23 TYR QE 1 37 TRP HH2 4.900 . 4.900 4.935 4.925 4.946 0.046 4 0 "[ .]" 2
663 1 23 TYR QE 1 37 TRP HZ2 5.400 . 5.400 3.224 3.193 3.262 . 0 0 "[ .]" 2
664 1 23 TYR H 1 40 ILE MD 5.400 . 5.400 4.678 4.549 4.762 . 0 0 "[ .]" 2
665 1 24 THR MG 1 27 SER H 6.000 . 6.000 5.810 5.801 5.817 . 0 0 "[ .]" 2
666 1 24 THR HA 1 28 GLY H 6.500 . 6.500 5.156 5.142 5.169 . 0 0 "[ .]" 2
667 1 24 THR MG 1 28 GLY H 4.900 . 4.900 4.911 4.908 4.915 0.015 1 0 "[ .]" 2
668 1 24 THR MG 1 28 GLY QA 4.400 . 4.400 4.427 4.420 4.434 0.034 2 0 "[ .]" 2
669 1 24 THR HA 1 29 GLN HA 5.400 . 5.400 2.253 2.227 2.326 . 0 0 "[ .]" 2
670 1 24 THR MG 1 29 GLN H 4.900 . 4.900 4.939 4.933 4.949 0.049 5 0 "[ .]" 2
671 1 24 THR MG 1 29 GLN HB3 5.400 . 5.400 4.049 3.965 4.246 . 0 0 "[ .]" 2
672 1 24 THR MG 1 29 GLN HB2 5.400 . 5.400 4.545 4.496 4.589 . 0 0 "[ .]" 2
673 1 24 THR MG 1 29 GLN QG 4.400 . 4.400 2.041 2.003 2.122 . 0 0 "[ .]" 2
674 1 24 THR MG 1 29 GLN QE 3.600 . 3.600 3.075 2.869 3.440 . 0 0 "[ .]" 2
675 1 24 THR H 1 30 TRP HD1 6.500 . 6.500 3.923 3.901 3.949 . 0 0 "[ .]" 2
676 1 24 THR HA 1 30 TRP H 4.400 . 4.400 3.462 3.433 3.521 . 0 0 "[ .]" 2
677 1 24 THR HA 1 30 TRP HD1 2.900 . 2.900 2.963 2.956 2.969 0.069 3 0 "[ .]" 2
678 1 24 THR HA 1 30 TRP HE1 4.900 . 4.900 4.079 4.056 4.095 . 0 0 "[ .]" 2
679 1 24 THR HB 1 30 TRP H 6.500 . 6.500 5.907 5.888 5.964 . 0 0 "[ .]" 2
680 1 24 THR MG 1 30 TRP H 5.400 . 5.400 4.458 4.415 4.489 . 0 0 "[ .]" 2
681 1 24 THR MG 1 30 TRP HE1 6.000 . 6.000 5.216 5.188 5.231 . 0 0 "[ .]" 2
682 1 25 ASP H 1 27 SER H 5.400 . 5.400 3.535 3.512 3.551 . 0 0 "[ .]" 2
683 1 25 ASP HA 1 27 SER H 5.400 . 5.400 4.021 4.014 4.026 . 0 0 "[ .]" 2
684 1 25 ASP HB3 1 27 SER H 4.400 . 4.400 2.689 2.570 3.135 . 0 0 "[ .]" 2
685 1 25 ASP HB2 1 27 SER H 5.400 . 5.400 2.793 2.380 2.903 . 0 0 "[ .]" 2
686 1 25 ASP H 1 28 GLY H 3.600 . 3.600 3.443 3.420 3.460 . 0 0 "[ .]" 2
687 1 25 ASP HA 1 28 GLY H 6.500 . 6.500 4.915 4.906 4.923 . 0 0 "[ .]" 2
688 1 25 ASP H 1 29 GLN HA 4.900 . 4.900 3.341 3.320 3.398 . 0 0 "[ .]" 2
689 1 25 ASP H 1 29 GLN HB3 6.500 . 6.500 5.882 5.819 6.049 . 0 0 "[ .]" 2
690 1 25 ASP H 1 29 GLN HB2 6.000 . 6.000 6.069 6.052 6.084 0.084 4 0 "[ .]" 2
691 1 25 ASP H 1 29 GLN QG 6.500 . 6.500 4.211 4.199 4.230 . 0 0 "[ .]" 2
692 1 25 ASP H 1 30 TRP HD1 3.600 . 3.600 3.328 3.302 3.351 . 0 0 "[ .]" 2
693 1 25 ASP H 1 30 TRP HE1 4.900 . 4.900 2.856 2.833 2.879 . 0 0 "[ .]" 2
694 1 26 ALA H 1 28 GLY H 4.400 . 4.400 4.331 4.327 4.337 . 0 0 "[ .]" 2
695 1 26 ALA HA 1 28 GLY H 4.900 . 4.900 3.316 3.300 3.333 . 0 0 "[ .]" 2
696 1 26 ALA MB 1 28 GLY H 4.900 . 4.900 4.253 4.240 4.269 . 0 0 "[ .]" 2
697 1 27 SER H 1 30 TRP HE1 4.400 . 4.400 3.210 3.195 3.244 . 0 0 "[ .]" 2
698 1 27 SER HA 1 30 TRP HE1 4.400 . 4.400 4.616 4.611 4.620 0.220 4 0 "[ .]" 2
699 1 27 SER HB3 1 30 TRP HE1 4.400 . 4.400 3.720 3.711 3.742 . 0 0 "[ .]" 2
700 1 27 SER HB2 1 30 TRP HE1 3.600 . 3.600 1.977 1.968 1.998 . 0 0 "[ .]" 2
701 1 28 GLY H 1 29 GLN HA 6.000 . 6.000 5.006 4.989 5.018 . 0 0 "[ .]" 2
702 1 28 GLY H 1 30 TRP HD1 6.000 . 6.000 5.204 5.171 5.228 . 0 0 "[ .]" 2
703 1 28 GLY H 1 30 TRP HE1 4.000 . 4.000 3.831 3.810 3.851 . 0 0 "[ .]" 2
704 1 28 GLY QA 1 30 TRP HE1 4.900 . 4.900 4.416 4.398 4.431 . 0 0 "[ .]" 2
705 1 29 GLN H 1 30 TRP HE1 6.000 . 6.000 4.711 4.673 4.736 . 0 0 "[ .]" 2
706 1 29 GLN HA 1 30 TRP HD1 3.600 . 3.600 2.226 2.217 2.244 . 0 0 "[ .]" 2
707 1 29 GLN H 1 40 ILE H 5.400 . 5.400 4.520 4.428 4.564 . 0 0 "[ .]" 2
708 1 29 GLN H 1 40 ILE HB 4.900 . 4.900 3.876 3.762 3.934 . 0 0 "[ .]" 2
709 1 29 GLN H 1 40 ILE MG 6.000 . 6.000 4.386 4.340 4.439 . 0 0 "[ .]" 2
710 1 29 GLN H 1 40 ILE MD 5.400 . 5.400 5.218 5.156 5.241 . 0 0 "[ .]" 2
711 1 29 GLN HB3 1 40 ILE H 6.000 . 6.000 5.584 5.316 5.696 . 0 0 "[ .]" 2
712 1 29 GLN HB2 1 40 ILE H 6.000 . 6.000 5.367 5.349 5.388 . 0 0 "[ .]" 2
713 1 29 GLN HB3 1 40 ILE HB 4.000 . 4.000 3.876 3.536 4.010 0.010 4 0 "[ .]" 2
714 1 29 GLN HB2 1 40 ILE HB 3.600 . 3.600 3.611 3.605 3.618 0.018 5 0 "[ .]" 2
715 1 29 GLN HB3 1 40 ILE MD 4.000 . 4.000 3.504 3.243 3.575 . 0 0 "[ .]" 2
716 1 29 GLN HB2 1 40 ILE MD 4.000 . 4.000 3.959 3.908 4.014 0.014 5 0 "[ .]" 2
717 1 29 GLN QG 1 40 ILE MD 5.400 . 5.400 5.098 4.780 5.189 . 0 0 "[ .]" 2
718 1 29 GLN QG 1 40 ILE H 6.500 . 6.500 6.524 6.463 6.544 0.044 4 0 "[ .]" 2
719 1 29 GLN QE 1 40 ILE MG 5.400 . 5.400 5.307 5.181 5.400 . 0 0 "[ .]" 2
720 1 29 GLN QE 1 40 ILE MD 5.400 . 5.400 5.038 4.875 5.142 . 0 0 "[ .]" 2
721 1 30 TRP HE3 1 31 GLY H 4.900 . 4.900 4.271 4.246 4.321 . 0 0 "[ .]" 2
722 1 30 TRP HA 1 37 TRP HE3 5.400 . 5.400 5.167 5.132 5.189 . 0 0 "[ .]" 2
723 1 30 TRP HB3 1 37 TRP HE3 3.600 . 3.600 3.087 3.046 3.115 . 0 0 "[ .]" 2
724 1 30 TRP HB2 1 37 TRP HE3 4.400 . 4.400 3.307 3.287 3.326 . 0 0 "[ .]" 2
725 1 30 TRP HZ3 1 37 TRP HB3 4.900 . 4.900 2.962 2.943 2.979 . 0 0 "[ .]" 2
726 1 30 TRP HZ3 1 37 TRP HB2 5.400 . 5.400 4.324 4.293 4.361 . 0 0 "[ .]" 2
727 1 30 TRP HA 1 38 CYS H 6.000 . 6.000 5.099 5.047 5.123 . 0 0 "[ .]" 2
728 1 30 TRP HB3 1 38 CYS H 5.400 . 5.400 3.281 3.267 3.293 . 0 0 "[ .]" 2
729 1 30 TRP HB2 1 38 CYS H 6.500 . 6.500 4.353 4.330 4.387 . 0 0 "[ .]" 2
730 1 30 TRP HE3 1 38 CYS H 4.000 . 4.000 3.240 3.228 3.261 . 0 0 "[ .]" 2
731 1 30 TRP HZ3 1 38 CYS H 6.500 . 6.500 5.037 5.019 5.059 . 0 0 "[ .]" 2
732 1 30 TRP HZ3 1 38 CYS HA 4.900 . 4.900 4.843 4.816 4.868 . 0 0 "[ .]" 2
733 1 30 TRP HA 1 39 GLY QA 4.000 . 4.000 3.219 3.197 3.251 . 0 0 "[ .]" 2
734 1 30 TRP HE3 1 39 GLY QA 4.400 . 4.400 3.245 3.221 3.266 . 0 0 "[ .]" 2
735 1 30 TRP HZ3 1 39 GLY H 5.400 . 5.400 5.063 5.015 5.149 . 0 0 "[ .]" 2
736 1 30 TRP HZ3 1 39 GLY QA 5.400 . 5.400 4.256 4.225 4.293 . 0 0 "[ .]" 2
737 1 30 TRP H 1 40 ILE HB 6.500 . 6.500 4.236 4.185 4.260 . 0 0 "[ .]" 2
738 1 30 TRP H 1 40 ILE QG 6.000 . 6.000 4.433 4.322 4.497 . 0 0 "[ .]" 2
739 1 30 TRP H 1 40 ILE MD 5.400 . 5.400 3.992 3.906 4.079 . 0 0 "[ .]" 2
740 1 30 TRP HA 1 40 ILE H 4.000 . 4.000 2.117 2.081 2.146 . 0 0 "[ .]" 2
741 1 30 TRP HA 1 40 ILE QG 4.400 . 4.400 2.072 1.992 2.129 . 0 0 "[ .]" 2
742 1 30 TRP HA 1 40 ILE MD 5.400 . 5.400 3.144 3.098 3.210 . 0 0 "[ .]" 2
743 1 30 TRP HB3 1 40 ILE H 5.400 . 5.400 3.611 3.582 3.660 . 0 0 "[ .]" 2
744 1 30 TRP HB2 1 40 ILE H 6.500 . 6.500 4.798 4.772 4.816 . 0 0 "[ .]" 2
745 1 31 GLY H 1 37 TRP HE3 4.900 . 4.900 3.378 3.349 3.447 . 0 0 "[ .]" 2
746 1 31 GLY H 1 37 TRP HZ3 6.000 . 6.000 3.269 3.235 3.345 . 0 0 "[ .]" 2
747 1 31 GLY H 1 38 CYS H 4.000 . 4.000 3.245 3.229 3.262 . 0 0 "[ .]" 2
748 1 31 GLY H 1 39 GLY QA 5.400 . 5.400 4.167 4.141 4.177 . 0 0 "[ .]" 2
749 1 31 GLY H 1 40 ILE H 5.400 . 5.400 3.957 3.916 3.976 . 0 0 "[ .]" 2
750 1 31 GLY H 1 40 ILE HB 6.500 . 6.500 4.461 4.396 4.519 . 0 0 "[ .]" 2
751 1 31 GLY H 1 40 ILE QG 4.000 . 4.000 2.411 2.397 2.445 . 0 0 "[ .]" 2
752 1 31 GLY H 1 40 ILE MD 4.400 . 4.400 3.216 3.161 3.290 . 0 0 "[ .]" 2
753 1 31 GLY QA 1 40 ILE MD 4.400 . 4.400 2.320 2.226 2.425 . 0 0 "[ .]" 2
754 1 32 VAL MG1 1 35 GLY H 3.600 . 3.600 2.934 2.828 3.109 . 0 0 "[ .]" 2
755 1 32 VAL MG2 1 35 GLY H 6.000 . 6.000 5.354 5.234 5.511 . 0 0 "[ .]" 2
756 1 32 VAL MG1 1 35 GLY QA 4.000 . 4.000 2.931 2.823 3.077 . 0 0 "[ .]" 2
757 1 32 VAL MG2 1 35 GLY QA 6.000 . 6.000 4.705 4.544 4.880 . 0 0 "[ .]" 2
758 1 32 VAL HA 1 36 GLN H 5.400 . 5.400 4.266 4.224 4.331 . 0 0 "[ .]" 2
759 1 32 VAL HB 1 36 GLN H 6.000 . 6.000 6.029 6.022 6.037 0.037 4 0 "[ .]" 2
760 1 32 VAL MG1 1 36 GLN H 3.600 . 3.600 3.107 3.091 3.117 . 0 0 "[ .]" 2
761 1 32 VAL MG2 1 36 GLN H 6.000 . 6.000 4.760 4.718 4.813 . 0 0 "[ .]" 2
762 1 32 VAL HA 1 37 TRP HA 4.400 . 4.400 3.260 3.221 3.284 . 0 0 "[ .]" 2
763 1 32 VAL HB 1 37 TRP HE3 5.400 . 5.400 5.418 5.416 5.420 0.020 5 0 "[ .]" 2
764 1 32 VAL MG1 1 37 TRP H 5.400 . 5.400 5.339 5.294 5.383 . 0 0 "[ .]" 2
765 1 32 VAL MG2 1 37 TRP H 5.400 . 5.400 5.029 4.999 5.061 . 0 0 "[ .]" 2
766 1 32 VAL MG1 1 37 TRP HA 4.900 . 4.900 4.426 4.378 4.481 . 0 0 "[ .]" 2
767 1 32 VAL MG2 1 37 TRP HA 3.600 . 3.600 3.229 3.199 3.272 . 0 0 "[ .]" 2
768 1 32 VAL MG1 1 37 TRP HE1 6.500 . 6.500 5.914 5.895 5.925 . 0 0 "[ .]" 2
769 1 32 VAL MG2 1 37 TRP HE1 4.400 . 4.400 4.417 4.408 4.433 0.033 4 0 "[ .]" 2
770 1 32 VAL MG1 1 37 TRP HE3 4.900 . 4.900 4.759 4.716 4.809 . 0 0 "[ .]" 2
771 1 32 VAL MG2 1 37 TRP HE3 3.600 . 3.600 2.886 2.862 2.918 . 0 0 "[ .]" 2
772 1 32 VAL MG1 1 37 TRP HZ3 6.000 . 6.000 4.584 4.556 4.615 . 0 0 "[ .]" 2
773 1 32 VAL MG2 1 37 TRP HZ3 4.400 . 4.400 2.192 2.178 2.201 . 0 0 "[ .]" 2
774 1 32 VAL MG1 1 37 TRP HH2 5.400 . 5.400 4.811 4.806 4.817 . 0 0 "[ .]" 2
775 1 32 VAL MG2 1 37 TRP HH2 4.400 . 4.400 2.176 2.171 2.182 . 0 0 "[ .]" 2
776 1 32 VAL HA 1 38 CYS H 4.000 . 4.000 3.764 3.736 3.787 . 0 0 "[ .]" 2
777 1 32 VAL HB 1 38 CYS H 6.500 . 6.500 6.534 6.529 6.537 0.037 3 0 "[ .]" 2
778 1 32 VAL MG1 1 38 CYS H 6.000 . 6.000 5.474 5.434 5.522 . 0 0 "[ .]" 2
779 1 32 VAL MG2 1 38 CYS H 4.400 . 4.400 4.262 4.228 4.307 . 0 0 "[ .]" 2
780 1 33 GLN H 1 35 GLY H 5.400 . 5.400 3.447 3.385 3.524 . 0 0 "[ .]" 2
781 1 33 GLN QB 1 35 GLY H 6.000 . 6.000 4.419 4.374 4.489 . 0 0 "[ .]" 2
782 1 33 GLN H 1 36 GLN H 3.600 . 3.600 2.648 2.622 2.673 . 0 0 "[ .]" 2
783 1 33 GLN H 1 36 GLN HB2 6.500 . 6.500 5.516 5.368 5.698 . 0 0 "[ .]" 2
784 1 33 GLN H 1 37 TRP HA 4.900 . 4.900 4.226 4.195 4.240 . 0 0 "[ .]" 2
785 1 34 ASN HA 1 36 GLN H 6.000 . 6.000 4.723 4.638 4.819 . 0 0 "[ .]" 2
786 1 34 ASN QB 1 36 GLN H 6.000 . 6.000 3.517 3.415 3.658 . 0 0 "[ .]" 2
787 1 37 TRP HE3 1 38 CYS H 3.600 . 3.600 1.980 1.966 2.002 . 0 0 "[ .]" 2
788 1 37 TRP HZ3 1 38 CYS H 6.000 . 6.000 4.048 4.039 4.060 . 0 0 "[ .]" 2
789 1 40 ILE MG 1 42 TYR H 4.900 . 4.900 4.417 4.190 4.549 . 0 0 "[ .]" 2
790 1 41 ASP HA 1 42 TYR QD 5.400 . 5.400 4.193 3.784 4.786 . 0 0 "[ .]" 2
791 1 41 ASP HA 1 43 SER H 4.900 . 4.900 4.101 4.009 4.200 . 0 0 "[ .]" 2
792 1 41 ASP HB3 1 43 SER H 5.400 . 5.400 3.866 3.589 4.184 . 0 0 "[ .]" 2
793 1 41 ASP HB2 1 43 SER H 6.000 . 6.000 4.778 4.715 4.901 . 0 0 "[ .]" 2
794 1 41 ASP H 1 44 TYR H 6.500 . 6.500 4.378 4.301 4.417 . 0 0 "[ .]" 2
795 1 41 ASP HA 1 44 TYR H 6.500 . 6.500 4.430 4.243 4.585 . 0 0 "[ .]" 2
796 1 42 TYR QD 1 43 SER H 6.500 . 6.500 4.508 4.457 4.581 . 0 0 "[ .]" 2
797 1 42 TYR H 1 44 TYR H 5.400 . 5.400 3.768 3.734 3.810 . 0 0 "[ .]" 2
798 1 42 TYR HA 1 44 TYR H 4.400 . 4.400 3.618 3.518 3.729 . 0 0 "[ .]" 2
799 1 44 TYR QD 1 45 GLY H 4.400 . 4.400 3.288 2.728 3.789 . 0 0 "[ .]" 2
800 1 44 TYR QD 1 45 GLY QA 4.400 . 4.400 3.753 3.537 4.186 . 0 0 "[ .]" 2
801 1 44 TYR QE 1 45 GLY H 5.400 . 5.400 4.412 3.654 4.980 . 0 0 "[ .]" 2
802 1 44 TYR QE 1 45 GLY QA 4.900 . 4.900 3.981 3.598 4.627 . 0 0 "[ .]" 2
803 1 44 TYR HA 1 46 GLN H 4.400 . 4.400 3.792 3.441 4.184 . 0 0 "[ .]" 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 4
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 1.231
_Distance_constraint_stats_list.Viol_max 0.058
_Distance_constraint_stats_list.Viol_rms 0.0226
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0123
_Distance_constraint_stats_list.Viol_average_violations_only 0.0492
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 0.246 0.058 4 0 "[ .]"
1 3 CYS 0.246 0.058 4 0 "[ .]"
1 4 TRP 0.000 0.000 . 0 "[ .]"
1 5 ALA 0.000 0.000 . 0 "[ .]"
1 6 GLN 0.246 0.058 4 0 "[ .]"
1 8 GLN 0.000 0.000 . 0 "[ .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 SER O 1 6 GLN H 2.300 . 2.500 2.549 2.532 2.558 0.058 4 0 "[ .]" 3
2 1 2 SER O 1 6 GLN N 3.300 2.500 3.500 3.400 3.351 3.424 . 0 0 "[ .]" 3
3 1 4 TRP O 1 8 GLN H 2.300 . 2.500 2.089 2.084 2.094 . 0 0 "[ .]" 3
4 1 4 TRP O 1 8 GLN N 3.300 2.500 3.500 2.865 2.823 2.908 . 0 0 "[ .]" 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 24
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 3.628
_Distance_constraint_stats_list.Viol_max 0.074
_Distance_constraint_stats_list.Viol_rms 0.0156
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0302
_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 11 ASN 0.000 0.000 . 0 "[ .]"
1 13 CYS 0.000 0.000 . 0 "[ .]"
1 16 PRO 0.105 0.023 3 0 "[ .]"
1 19 THR 0.105 0.023 3 0 "[ .]"
1 23 TYR 0.072 0.034 5 0 "[ .]"
1 25 ASP 0.337 0.074 3 0 "[ .]"
1 27 SER 0.337 0.074 3 0 "[ .]"
1 28 GLY 0.000 0.000 . 0 "[ .]"
1 30 TRP 0.072 0.034 5 0 "[ .]"
1 31 GLY 0.179 0.042 5 0 "[ .]"
1 33 GLN 0.000 0.000 . 0 "[ .]"
1 36 GLN 0.000 0.000 . 0 "[ .]"
1 38 CYS 0.179 0.042 5 0 "[ .]"
1 39 GLY 0.000 0.000 . 0 "[ .]"
1 41 ASP 0.032 0.017 2 0 "[ .]"
1 44 TYR 0.032 0.017 2 0 "[ .]"
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 23 TYR H 1 30 TRP O 2.300 . 2.500 2.514 2.508 2.534 0.034 5 0 "[ .]" 4
2 1 23 TYR N 1 30 TRP O 3.300 2.500 3.500 3.467 3.460 3.489 . 0 0 "[ .]" 4
3 1 25 ASP O 1 27 SER H 2.300 . 2.500 2.567 2.563 2.574 0.074 3 0 "[ .]" 4
4 1 25 ASP O 1 27 SER N 3.300 2.500 3.500 2.855 2.848 2.871 . 0 0 "[ .]" 4
5 1 25 ASP O 1 28 GLY H 2.300 . 2.500 2.056 2.051 2.068 . 0 0 "[ .]" 4
6 1 25 ASP O 1 28 GLY N 3.300 2.500 3.500 2.934 2.924 2.952 . 0 0 "[ .]" 4
7 1 25 ASP H 1 28 GLY O 2.300 . 2.500 2.208 2.175 2.296 . 0 0 "[ .]" 4
8 1 25 ASP N 1 28 GLY O 3.300 2.500 3.500 3.102 3.074 3.180 . 0 0 "[ .]" 4
9 1 33 GLN O 1 36 GLN H 2.300 . 2.500 2.101 2.099 2.103 . 0 0 "[ .]" 4
10 1 33 GLN O 1 36 GLN N 3.300 2.500 3.500 2.953 2.929 2.964 . 0 0 "[ .]" 4
11 1 33 GLN H 1 36 GLN O 2.300 . 2.500 2.440 2.400 2.468 . 0 0 "[ .]" 4
12 1 33 GLN N 1 36 GLN O 3.300 2.500 3.500 3.399 3.360 3.423 . 0 0 "[ .]" 4
13 1 31 GLY O 1 38 CYS H 2.300 . 2.500 2.535 2.528 2.542 0.042 5 0 "[ .]" 4
14 1 31 GLY O 1 38 CYS N 3.300 2.500 3.500 3.400 3.393 3.408 . 0 0 "[ .]" 4
15 1 31 GLY H 1 38 CYS O 2.300 . 2.500 2.477 2.443 2.504 0.004 2 0 "[ .]" 4
16 1 31 GLY N 1 38 CYS O 3.300 2.500 3.500 3.427 3.394 3.454 . 0 0 "[ .]" 4
17 1 41 ASP O 1 44 TYR H 2.300 . 2.500 2.451 2.300 2.517 0.017 2 0 "[ .]" 4
18 1 41 ASP O 1 44 TYR N 3.300 2.500 3.500 3.306 3.114 3.402 . 0 0 "[ .]" 4
19 1 16 PRO O 1 19 THR H 2.300 . 2.500 2.521 2.519 2.523 0.023 3 0 "[ .]" 4
20 1 16 PRO O 1 19 THR N 3.300 2.500 3.500 3.469 3.423 3.496 . 0 0 "[ .]" 4
21 1 13 CYS H 1 39 GLY O 2.300 . 2.500 2.091 2.085 2.095 . 0 0 "[ .]" 4
22 1 13 CYS N 1 39 GLY O 3.300 2.500 3.500 3.021 3.002 3.036 . 0 0 "[ .]" 4
23 1 11 ASN O 1 39 GLY H 2.300 . 2.500 2.059 2.054 2.065 . 0 0 "[ .]" 4
24 1 11 ASN O 1 39 GLY N 3.300 2.500 3.500 2.961 2.947 2.971 . 0 0 "[ .]" 4
stop_
save_
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