NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_dress | stage | program | type | subtype | subsubtype |
|
|
374092 |
1e8p   |
3322 | cing | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1e8p
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 1
_Distance_constraint_stats_list.Viol_total 0.089
_Distance_constraint_stats_list.Viol_max 0.089
_Distance_constraint_stats_list.Viol_rms 0.0381
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0148
_Distance_constraint_stats_list.Viol_average_violations_only 0.0888
_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 0.089 0.089 1 0 "[ ]"
1 37 TRP 0.089 0.089 1 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 3.982 3.982 3.982 . 0 0 "[ ]" 1
2 1 23 TYR QE 1 37 TRP HD1 5.400 . 5.400 3.190 3.190 3.190 . 0 0 "[ ]" 1
3 1 23 TYR QD 1 37 TRP HD1 4.900 . 4.900 2.080 2.080 2.080 . 0 0 "[ ]" 1
4 1 8 GLN QE 1 30 TRP HH2 4.900 . 4.900 3.369 3.369 3.369 . 0 0 "[ ]" 1
5 1 32 VAL MG1 1 37 TRP HD1 4.900 . 4.900 4.989 4.989 4.989 0.089 1 0 "[ ]" 1
6 1 32 VAL MG2 1 37 TRP HD1 4.400 . 4.400 3.098 3.098 3.098 . 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 121
_Distance_constraint_stats_list.Viol_total 7.583
_Distance_constraint_stats_list.Viol_max 0.406
_Distance_constraint_stats_list.Viol_rms 0.0366
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.0627
_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 0.000 0.000 . 0 "[ ]"
1 3 CYS 0.186 0.132 1 0 "[ ]"
1 4 TRP 1.112 0.205 1 0 "[ ]"
1 5 ALA 0.251 0.090 1 0 "[ ]"
1 6 GLN 0.617 0.281 1 0 "[ ]"
1 7 SER 0.000 0.000 . 0 "[ ]"
1 8 GLN 0.038 0.034 1 0 "[ ]"
1 9 GLY 0.025 0.025 1 0 "[ ]"
1 10 TYR 0.376 0.093 1 0 "[ ]"
1 11 ASN 0.064 0.033 1 0 "[ ]"
1 12 CYS 0.170 0.084 1 0 "[ ]"
1 13 CYS 0.420 0.328 1 0 "[ ]"
1 14 ASN 0.026 0.010 1 0 "[ ]"
1 15 ASN 0.011 0.006 1 0 "[ ]"
1 16 PRO 0.028 0.015 1 0 "[ ]"
1 17 SER 0.018 0.018 1 0 "[ ]"
1 18 SER 0.004 0.004 1 0 "[ ]"
1 19 THR 0.174 0.064 1 0 "[ ]"
1 20 LYS 0.237 0.073 1 0 "[ ]"
1 21 VAL 0.763 0.127 1 0 "[ ]"
1 22 GLU 0.258 0.125 1 0 "[ ]"
1 23 TYR 1.048 0.346 1 0 "[ ]"
1 24 THR 0.278 0.066 1 0 "[ ]"
1 25 ASP 0.344 0.127 1 0 "[ ]"
1 26 ALA 0.024 0.024 1 0 "[ ]"
1 27 SER 0.329 0.184 1 0 "[ ]"
1 28 GLY 0.303 0.147 1 0 "[ ]"
1 29 GLN 0.204 0.051 1 0 "[ ]"
1 30 TRP 0.868 0.346 1 0 "[ ]"
1 31 GLY 0.000 0.000 . 0 "[ ]"
1 32 VAL 0.327 0.116 1 0 "[ ]"
1 33 GLN 0.165 0.109 1 0 "[ ]"
1 34 ASN 0.006 0.006 1 0 "[ ]"
1 35 GLY 0.006 0.006 1 0 "[ ]"
1 36 GLN 0.141 0.069 1 0 "[ ]"
1 37 TRP 1.288 0.406 1 0 "[ ]"
1 38 CYS 0.075 0.066 1 0 "[ ]"
1 39 GLY 0.157 0.066 1 0 "[ ]"
1 40 ILE 0.469 0.095 1 0 "[ ]"
1 41 ASP 0.110 0.069 1 0 "[ ]"
1 42 TYR 0.429 0.248 1 0 "[ ]"
1 43 SER 0.000 0.000 . 0 "[ ]"
1 44 TYR 0.131 0.035 1 0 "[ ]"
1 45 GLY 0.000 0.000 . 0 "[ ]"
1 46 GLN 0.000 0.000 1 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 3.029 3.029 3.029 . 0 0 "[ ]" 2
2 1 2 SER QB 1 3 CYS H 4.000 . 4.000 3.718 3.718 3.718 . 0 0 "[ ]" 2
3 1 3 CYS HA 1 3 CYS HB3 2.900 . 2.900 2.948 2.948 2.948 0.048 1 0 "[ ]" 2
4 1 3 CYS H 1 4 TRP H 6.500 . 6.500 4.345 4.345 4.345 . 0 0 "[ ]" 2
5 1 3 CYS HA 1 4 TRP H 2.400 . 2.400 2.222 2.222 2.222 . 0 0 "[ ]" 2
6 1 3 CYS HB3 1 4 TRP H 4.000 . 4.000 4.132 4.132 4.132 0.132 1 0 "[ ]" 2
7 1 3 CYS HB2 1 4 TRP H 5.400 . 5.400 4.630 4.630 4.630 . 0 0 "[ ]" 2
8 1 4 TRP H 1 4 TRP HA 2.900 . 2.900 2.904 2.904 2.904 0.004 1 0 "[ ]" 2
9 1 4 TRP H 1 4 TRP HB3 3.200 . 3.200 3.015 3.015 3.015 . 0 0 "[ ]" 2
10 1 4 TRP H 1 4 TRP HB2 4.000 . 4.000 3.563 3.563 3.563 . 0 0 "[ ]" 2
11 1 4 TRP H 1 4 TRP HD1 2.900 . 2.900 2.734 2.734 2.734 . 0 0 "[ ]" 2
12 1 4 TRP H 1 4 TRP HE1 4.900 . 4.900 3.861 3.861 3.861 . 0 0 "[ ]" 2
13 1 4 TRP H 1 4 TRP HE3 6.500 . 6.500 4.130 4.130 4.130 . 0 0 "[ ]" 2
14 1 4 TRP HA 1 4 TRP HB3 2.400 . 2.400 2.296 2.296 2.296 . 0 0 "[ ]" 2
15 1 4 TRP HA 1 4 TRP HB2 2.400 . 2.400 2.587 2.587 2.587 0.187 1 0 "[ ]" 2
16 1 4 TRP HA 1 4 TRP HD1 4.000 . 4.000 4.205 4.205 4.205 0.205 1 0 "[ ]" 2
17 1 4 TRP HA 1 4 TRP HE1 6.500 . 6.500 6.144 6.144 6.144 . 0 0 "[ ]" 2
18 1 4 TRP HA 1 4 TRP HE3 4.400 . 4.400 4.304 4.304 4.304 . 0 0 "[ ]" 2
19 1 4 TRP HB3 1 4 TRP HD1 3.200 . 3.200 2.543 2.543 2.543 . 0 0 "[ ]" 2
20 1 4 TRP HB2 1 4 TRP HD1 3.600 . 3.600 3.699 3.699 3.699 0.099 1 0 "[ ]" 2
21 1 4 TRP HB3 1 4 TRP HE1 5.400 . 5.400 4.695 4.695 4.695 . 0 0 "[ ]" 2
22 1 4 TRP HB2 1 4 TRP HE1 5.400 . 5.400 5.162 5.162 5.162 . 0 0 "[ ]" 2
23 1 4 TRP HB3 1 4 TRP HE3 4.000 . 4.000 4.171 4.171 4.171 0.171 1 0 "[ ]" 2
24 1 4 TRP HB2 1 4 TRP HE3 3.200 . 3.200 2.736 2.736 2.736 . 0 0 "[ ]" 2
25 1 4 TRP HB3 1 4 TRP HZ3 6.500 . 6.500 6.433 6.433 6.433 . 0 0 "[ ]" 2
26 1 4 TRP HB2 1 4 TRP HZ3 5.400 . 5.400 5.118 5.118 5.118 . 0 0 "[ ]" 2
27 1 4 TRP H 1 5 ALA H 4.000 . 4.000 2.441 2.441 2.441 . 0 0 "[ ]" 2
28 1 4 TRP H 1 5 ALA MB 5.400 . 5.400 4.105 4.105 4.105 . 0 0 "[ ]" 2
29 1 4 TRP HA 1 5 ALA H 4.000 . 4.000 3.470 3.470 3.470 . 0 0 "[ ]" 2
30 1 4 TRP HB3 1 5 ALA H 6.000 . 6.000 4.277 4.277 4.277 . 0 0 "[ ]" 2
31 1 4 TRP HB2 1 5 ALA H 6.000 . 6.000 3.729 3.729 3.729 . 0 0 "[ ]" 2
32 1 5 ALA H 1 5 ALA MB 2.700 . 2.700 2.158 2.158 2.158 . 0 0 "[ ]" 2
33 1 5 ALA HA 1 5 ALA MB 2.700 . 2.700 2.130 2.130 2.130 . 0 0 "[ ]" 2
34 1 5 ALA H 1 6 GLN H 2.900 . 2.900 2.639 2.639 2.639 . 0 0 "[ ]" 2
35 1 5 ALA HA 1 6 GLN H 4.000 . 4.000 3.491 3.491 3.491 . 0 0 "[ ]" 2
36 1 5 ALA MB 1 6 GLN H 2.900 . 2.900 2.897 2.897 2.897 . 0 0 "[ ]" 2
37 1 6 GLN H 1 6 GLN HA 2.700 . 2.700 2.772 2.772 2.772 0.072 1 0 "[ ]" 2
38 1 6 GLN H 1 6 GLN HB3 2.700 . 2.700 2.111 2.111 2.111 . 0 0 "[ ]" 2
39 1 6 GLN H 1 6 GLN HB2 3.200 . 3.200 3.438 3.438 3.438 0.238 1 0 "[ ]" 2
40 1 6 GLN H 1 6 GLN QG 2.900 . 2.900 2.803 2.803 2.803 . 0 0 "[ ]" 2
41 1 6 GLN HA 1 6 GLN HB3 2.900 . 2.900 2.665 2.665 2.665 . 0 0 "[ ]" 2
42 1 6 GLN HA 1 6 GLN QG 2.900 . 2.900 3.181 3.181 3.181 0.281 1 0 "[ ]" 2
43 1 6 GLN HB3 1 6 GLN QE 6.000 . 6.000 3.960 3.960 3.960 . 0 0 "[ ]" 2
44 1 6 GLN QE 1 6 GLN QG 3.600 . 3.600 2.185 2.185 2.185 . 0 0 "[ ]" 2
45 1 6 GLN H 1 7 SER H 5.400 . 5.400 2.819 2.819 2.819 . 0 0 "[ ]" 2
46 1 7 SER H 1 7 SER QB 5.400 . 5.400 2.089 2.089 2.089 . 0 0 "[ ]" 2
47 1 7 SER HA 1 7 SER QB 2.700 . 2.700 2.537 2.537 2.537 . 0 0 "[ ]" 2
48 1 7 SER H 1 8 GLN H 5.400 . 5.400 2.960 2.960 2.960 . 0 0 "[ ]" 2
49 1 7 SER HA 1 8 GLN H 4.400 . 4.400 3.568 3.568 3.568 . 0 0 "[ ]" 2
50 1 7 SER QB 1 8 GLN H 5.400 . 5.400 2.599 2.599 2.599 . 0 0 "[ ]" 2
51 1 8 GLN H 1 8 GLN HB3 4.400 . 4.400 3.648 3.648 3.648 . 0 0 "[ ]" 2
52 1 8 GLN H 1 8 GLN HB2 3.600 . 3.600 2.867 2.867 2.867 . 0 0 "[ ]" 2
53 1 8 GLN H 1 8 GLN QG 4.000 . 4.000 1.954 1.954 1.954 . 0 0 "[ ]" 2
54 1 8 GLN HB3 1 8 GLN QE 6.000 . 6.000 3.962 3.962 3.962 . 0 0 "[ ]" 2
55 1 8 GLN HB2 1 8 GLN QE 5.400 . 5.400 3.975 3.975 3.975 . 0 0 "[ ]" 2
56 1 8 GLN QE 1 8 GLN QG 3.600 . 3.600 2.280 2.280 2.280 . 0 0 "[ ]" 2
57 1 8 GLN HA 1 9 GLY H 4.900 . 4.900 3.530 3.530 3.530 . 0 0 "[ ]" 2
58 1 8 GLN HB3 1 9 GLY H 4.900 . 4.900 4.130 4.130 4.130 . 0 0 "[ ]" 2
59 1 8 GLN HB2 1 9 GLY H 4.900 . 4.900 2.881 2.881 2.881 . 0 0 "[ ]" 2
60 1 8 GLN QG 1 9 GLY H 3.600 . 3.600 3.502 3.502 3.502 . 0 0 "[ ]" 2
61 1 9 GLY H 1 9 GLY QA 2.700 . 2.700 2.394 2.394 2.394 . 0 0 "[ ]" 2
62 1 9 GLY H 1 10 TYR H 3.200 . 3.200 1.991 1.991 1.991 . 0 0 "[ ]" 2
63 1 9 GLY QA 1 10 TYR H 3.600 . 3.600 2.804 2.804 2.804 . 0 0 "[ ]" 2
64 1 10 TYR H 1 10 TYR HB3 4.400 . 4.400 3.659 3.659 3.659 . 0 0 "[ ]" 2
65 1 10 TYR H 1 10 TYR HB2 3.600 . 3.600 2.402 2.402 2.402 . 0 0 "[ ]" 2
66 1 10 TYR H 1 10 TYR QD 3.600 . 3.600 2.382 2.382 2.382 . 0 0 "[ ]" 2
67 1 10 TYR H 1 10 TYR QE 6.500 . 6.500 4.672 4.672 4.672 . 0 0 "[ ]" 2
68 1 10 TYR HB3 1 10 TYR QE 4.900 . 4.900 4.428 4.428 4.428 . 0 0 "[ ]" 2
69 1 10 TYR HB2 1 10 TYR QE 4.900 . 4.900 4.470 4.470 4.470 . 0 0 "[ ]" 2
70 1 10 TYR HB3 1 10 TYR QD 3.200 . 3.200 2.345 2.345 2.345 . 0 0 "[ ]" 2
71 1 10 TYR HB2 1 10 TYR QD 3.200 . 3.200 2.527 2.527 2.527 . 0 0 "[ ]" 2
72 1 10 TYR H 1 11 ASN H 5.400 . 5.400 4.581 4.581 4.581 . 0 0 "[ ]" 2
73 1 10 TYR HA 1 11 ASN H 4.000 . 4.000 2.438 2.438 2.438 . 0 0 "[ ]" 2
74 1 10 TYR HB3 1 11 ASN H 3.200 . 3.200 2.554 2.554 2.554 . 0 0 "[ ]" 2
75 1 10 TYR HB2 1 11 ASN H 4.000 . 4.000 3.815 3.815 3.815 . 0 0 "[ ]" 2
76 1 11 ASN H 1 11 ASN HB3 3.600 . 3.600 3.620 3.620 3.620 0.020 1 0 "[ ]" 2
77 1 11 ASN H 1 11 ASN HB2 2.900 . 2.900 2.645 2.645 2.645 . 0 0 "[ ]" 2
78 1 11 ASN H 1 11 ASN QD 4.400 . 4.400 3.848 3.848 3.848 . 0 0 "[ ]" 2
79 1 11 ASN HB2 1 11 ASN QD 3.200 . 3.200 2.749 2.749 2.749 . 0 0 "[ ]" 2
80 1 11 ASN H 1 12 CYS H 5.400 . 5.400 4.294 4.294 4.294 . 0 0 "[ ]" 2
81 1 11 ASN HA 1 12 CYS H 2.900 . 2.900 2.933 2.933 2.933 0.033 1 0 "[ ]" 2
82 1 11 ASN HB3 1 12 CYS H 3.200 . 3.200 1.893 1.893 1.893 0.007 1 0 "[ ]" 2
83 1 11 ASN HB2 1 12 CYS H 4.000 . 4.000 2.389 2.389 2.389 . 0 0 "[ ]" 2
84 1 12 CYS H 1 12 CYS HB3 4.000 . 4.000 3.954 3.954 3.954 . 0 0 "[ ]" 2
85 1 12 CYS H 1 12 CYS HB2 3.600 . 3.600 2.954 2.954 2.954 . 0 0 "[ ]" 2
86 1 12 CYS HA 1 13 CYS H 2.700 . 2.700 2.229 2.229 2.229 . 0 0 "[ ]" 2
87 1 12 CYS HB3 1 13 CYS H 4.000 . 4.000 3.281 3.281 3.281 . 0 0 "[ ]" 2
88 1 12 CYS HB2 1 13 CYS H 4.000 . 4.000 4.028 4.028 4.028 0.028 1 0 "[ ]" 2
89 1 13 CYS H 1 13 CYS HB3 3.200 . 3.200 3.528 3.528 3.528 0.328 1 0 "[ ]" 2
90 1 13 CYS H 1 13 CYS HB2 3.200 . 3.200 2.656 2.656 2.656 . 0 0 "[ ]" 2
91 1 13 CYS H 1 14 ASN H 5.400 . 5.400 4.587 4.587 4.587 . 0 0 "[ ]" 2
92 1 13 CYS HA 1 14 ASN H 2.200 . 2.200 2.210 2.210 2.210 0.010 1 0 "[ ]" 2
93 1 13 CYS HB3 1 14 ASN H 3.600 . 3.600 3.291 3.291 3.291 . 0 0 "[ ]" 2
94 1 13 CYS HB2 1 14 ASN H 4.000 . 4.000 3.990 3.990 3.990 . 0 0 "[ ]" 2
95 1 14 ASN H 1 14 ASN QB 2.700 . 2.700 2.403 2.403 2.403 . 0 0 "[ ]" 2
96 1 14 ASN H 1 14 ASN QD 5.400 . 5.400 3.925 3.925 3.925 . 0 0 "[ ]" 2
97 1 14 ASN HA 1 14 ASN QB 2.700 . 2.700 2.392 2.392 2.392 . 0 0 "[ ]" 2
98 1 14 ASN HA 1 14 ASN QD 6.000 . 6.000 4.011 4.011 4.011 . 0 0 "[ ]" 2
99 1 14 ASN QB 1 14 ASN QD 2.700 . 2.700 2.315 2.315 2.315 . 0 0 "[ ]" 2
100 1 14 ASN H 1 15 ASN H 4.900 . 4.900 4.585 4.585 4.585 . 0 0 "[ ]" 2
101 1 14 ASN HA 1 15 ASN H 3.200 . 3.200 2.226 2.226 2.226 . 0 0 "[ ]" 2
102 1 14 ASN QB 1 15 ASN H 3.200 . 3.200 3.205 3.205 3.205 0.005 1 0 "[ ]" 2
103 1 15 ASN H 1 15 ASN HB3 4.400 . 4.400 4.106 4.106 4.106 . 0 0 "[ ]" 2
104 1 15 ASN H 1 15 ASN HB2 4.000 . 4.000 3.529 3.529 3.529 . 0 0 "[ ]" 2
105 1 15 ASN H 1 15 ASN QD 6.000 . 6.000 4.438 4.438 4.438 . 0 0 "[ ]" 2
106 1 15 ASN HA 1 15 ASN QD 5.400 . 5.400 4.046 4.046 4.046 . 0 0 "[ ]" 2
107 1 15 ASN H 1 16 PRO QD 3.200 . 3.200 2.642 2.642 2.642 . 0 0 "[ ]" 2
108 1 15 ASN H 1 16 PRO QG 6.500 . 6.500 4.611 4.611 4.611 . 0 0 "[ ]" 2
109 1 15 ASN HA 1 16 PRO QD 2.700 . 2.700 1.894 1.894 1.894 0.006 1 0 "[ ]" 2
110 1 16 PRO QB 1 16 PRO QD 3.200 . 3.200 2.966 2.966 2.966 . 0 0 "[ ]" 2
111 1 16 PRO QD 1 16 PRO QG 3.200 . 3.200 1.969 1.969 1.969 . 0 0 "[ ]" 2
112 1 16 PRO HA 1 17 SER H 4.900 . 4.900 3.537 3.537 3.537 . 0 0 "[ ]" 2
113 1 16 PRO QB 1 17 SER H 3.600 . 3.600 3.214 3.214 3.214 . 0 0 "[ ]" 2
114 1 16 PRO QG 1 17 SER H 4.400 . 4.400 2.658 2.658 2.658 . 0 0 "[ ]" 2
115 1 16 PRO QD 1 17 SER H 4.400 . 4.400 2.321 2.321 2.321 . 0 0 "[ ]" 2
116 1 17 SER H 1 17 SER QB 2.900 . 2.900 2.755 2.755 2.755 . 0 0 "[ ]" 2
117 1 17 SER HA 1 17 SER QB 3.200 . 3.200 2.191 2.191 2.191 . 0 0 "[ ]" 2
118 1 17 SER H 1 18 SER H 4.400 . 4.400 2.852 2.852 2.852 . 0 0 "[ ]" 2
119 1 17 SER HA 1 18 SER H 4.400 . 4.400 3.140 3.140 3.140 . 0 0 "[ ]" 2
120 1 17 SER QB 1 18 SER H 4.400 . 4.400 3.975 3.975 3.975 . 0 0 "[ ]" 2
121 1 18 SER H 1 18 SER QB 3.600 . 3.600 2.882 2.882 2.882 . 0 0 "[ ]" 2
122 1 18 SER H 1 19 THR H 2.900 . 2.900 1.896 1.896 1.896 0.004 1 0 "[ ]" 2
123 1 18 SER HA 1 19 THR H 6.000 . 6.000 3.137 3.137 3.137 . 0 0 "[ ]" 2
124 1 18 SER QB 1 19 THR H 5.400 . 5.400 3.651 3.651 3.651 . 0 0 "[ ]" 2
125 1 19 THR H 1 19 THR HB 2.700 . 2.700 2.446 2.446 2.446 . 0 0 "[ ]" 2
126 1 19 THR H 1 19 THR MG 3.600 . 3.600 3.664 3.664 3.664 0.064 1 0 "[ ]" 2
127 1 19 THR HA 1 19 THR MG 2.900 . 2.900 2.560 2.560 2.560 . 0 0 "[ ]" 2
128 1 19 THR HB 1 19 THR MG 2.700 . 2.700 2.142 2.142 2.142 . 0 0 "[ ]" 2
129 1 19 THR H 1 20 LYS H 5.400 . 5.400 4.012 4.012 4.012 . 0 0 "[ ]" 2
130 1 19 THR HA 1 20 LYS H 2.200 . 2.200 2.247 2.247 2.247 0.047 1 0 "[ ]" 2
131 1 19 THR HB 1 20 LYS H 4.900 . 4.900 4.578 4.578 4.578 . 0 0 "[ ]" 2
132 1 20 LYS H 1 20 LYS HA 2.900 . 2.900 2.760 2.760 2.760 . 0 0 "[ ]" 2
133 1 20 LYS H 1 20 LYS QB 2.700 . 2.700 2.225 2.225 2.225 . 0 0 "[ ]" 2
134 1 20 LYS H 1 20 LYS QG 2.700 . 2.700 2.750 2.750 2.750 0.050 1 0 "[ ]" 2
135 1 20 LYS H 1 20 LYS QD 4.900 . 4.900 4.554 4.554 4.554 . 0 0 "[ ]" 2
136 1 20 LYS HA 1 20 LYS QB 3.200 . 3.200 2.509 2.509 2.509 . 0 0 "[ ]" 2
137 1 20 LYS HA 1 20 LYS QG 3.600 . 3.600 2.048 2.048 2.048 . 0 0 "[ ]" 2
138 1 20 LYS HA 1 20 LYS QD 4.900 . 4.900 3.751 3.751 3.751 . 0 0 "[ ]" 2
139 1 20 LYS QE 1 20 LYS QG 3.600 . 3.600 2.157 2.157 2.157 . 0 0 "[ ]" 2
140 1 20 LYS QD 1 20 LYS QE 4.900 . 4.900 2.101 2.101 2.101 . 0 0 "[ ]" 2
141 1 20 LYS H 1 21 VAL H 4.400 . 4.400 4.473 4.473 4.473 0.073 1 0 "[ ]" 2
142 1 20 LYS HA 1 21 VAL H 2.400 . 2.400 2.161 2.161 2.161 . 0 0 "[ ]" 2
143 1 20 LYS HA 1 21 VAL HB 4.900 . 4.900 4.450 4.450 4.450 . 0 0 "[ ]" 2
144 1 20 LYS HA 1 21 VAL MG1 6.000 . 6.000 5.440 5.440 5.440 . 0 0 "[ ]" 2
145 1 20 LYS HA 1 21 VAL MG2 4.400 . 4.400 3.996 3.996 3.996 . 0 0 "[ ]" 2
146 1 20 LYS QB 1 21 VAL H 4.000 . 4.000 3.490 3.490 3.490 . 0 0 "[ ]" 2
147 1 20 LYS QG 1 21 VAL H 3.600 . 3.600 3.663 3.663 3.663 0.063 1 0 "[ ]" 2
148 1 20 LYS QD 1 21 VAL H 4.900 . 4.900 4.904 4.904 4.904 0.004 1 0 "[ ]" 2
149 1 21 VAL H 1 21 VAL HB 2.400 . 2.400 2.329 2.329 2.329 . 0 0 "[ ]" 2
150 1 21 VAL H 1 21 VAL MG1 3.600 . 3.600 3.713 3.713 3.713 0.113 1 0 "[ ]" 2
151 1 21 VAL H 1 21 VAL MG2 2.400 . 2.400 2.452 2.452 2.452 0.052 1 0 "[ ]" 2
152 1 21 VAL HA 1 21 VAL MG1 2.700 . 2.700 2.544 2.544 2.544 . 0 0 "[ ]" 2
153 1 21 VAL HA 1 21 VAL MG2 2.700 . 2.700 2.295 2.295 2.295 . 0 0 "[ ]" 2
154 1 21 VAL H 1 22 GLU H 5.400 . 5.400 4.556 4.556 4.556 . 0 0 "[ ]" 2
155 1 21 VAL HA 1 22 GLU H 2.400 . 2.400 2.199 2.199 2.199 . 0 0 "[ ]" 2
156 1 21 VAL HB 1 22 GLU H 4.900 . 4.900 4.377 4.377 4.377 . 0 0 "[ ]" 2
157 1 21 VAL MG1 1 22 GLU H 3.600 . 3.600 2.810 2.810 2.810 . 0 0 "[ ]" 2
158 1 21 VAL MG2 1 22 GLU H 4.000 . 4.000 3.918 3.918 3.918 . 0 0 "[ ]" 2
159 1 22 GLU H 1 22 GLU HB3 4.000 . 4.000 3.743 3.743 3.743 . 0 0 "[ ]" 2
160 1 22 GLU H 1 22 GLU HB2 3.600 . 3.600 2.911 2.911 2.911 . 0 0 "[ ]" 2
161 1 22 GLU H 1 22 GLU QG 3.200 . 3.200 1.972 1.972 1.972 . 0 0 "[ ]" 2
162 1 22 GLU H 1 23 TYR H 2.400 . 2.400 1.889 1.889 1.889 0.011 1 0 "[ ]" 2
163 1 22 GLU HA 1 23 TYR H 4.900 . 4.900 3.435 3.435 3.435 . 0 0 "[ ]" 2
164 1 22 GLU HB3 1 23 TYR H 4.400 . 4.400 4.274 4.274 4.274 . 0 0 "[ ]" 2
165 1 22 GLU HB2 1 23 TYR H 3.600 . 3.600 3.141 3.141 3.141 . 0 0 "[ ]" 2
166 1 22 GLU QG 1 23 TYR H 4.000 . 4.000 3.480 3.480 3.480 . 0 0 "[ ]" 2
167 1 23 TYR H 1 23 TYR HB3 3.600 . 3.600 2.902 2.902 2.902 . 0 0 "[ ]" 2
168 1 23 TYR H 1 23 TYR HB2 4.400 . 4.400 2.500 2.500 2.500 . 0 0 "[ ]" 2
169 1 23 TYR H 1 23 TYR QD 4.000 . 4.000 4.050 4.050 4.050 0.050 1 0 "[ ]" 2
170 1 23 TYR H 1 23 TYR QE 6.000 . 6.000 6.154 6.154 6.154 0.154 1 0 "[ ]" 2
171 1 23 TYR HA 1 23 TYR QD 4.400 . 4.400 1.896 1.896 1.896 0.004 1 0 "[ ]" 2
172 1 23 TYR HB3 1 23 TYR QD 3.200 . 3.200 2.354 2.354 2.354 . 0 0 "[ ]" 2
173 1 23 TYR HB3 1 23 TYR QE 4.400 . 4.400 4.404 4.404 4.404 0.004 1 0 "[ ]" 2
174 1 23 TYR H 1 24 THR H 5.400 . 5.400 4.518 4.518 4.518 . 0 0 "[ ]" 2
175 1 23 TYR HA 1 24 THR H 4.400 . 4.400 2.429 2.429 2.429 . 0 0 "[ ]" 2
176 1 23 TYR HB3 1 24 THR H 4.400 . 4.400 3.075 3.075 3.075 . 0 0 "[ ]" 2
177 1 23 TYR HB2 1 24 THR H 4.400 . 4.400 3.969 3.969 3.969 . 0 0 "[ ]" 2
178 1 24 THR H 1 24 THR HB 3.600 . 3.600 3.342 3.342 3.342 . 0 0 "[ ]" 2
179 1 24 THR H 1 24 THR MG 4.000 . 4.000 4.056 4.056 4.056 0.056 1 0 "[ ]" 2
180 1 24 THR HA 1 24 THR MG 2.900 . 2.900 2.041 2.041 2.041 . 0 0 "[ ]" 2
181 1 24 THR HB 1 24 THR MG 2.400 . 2.400 2.105 2.105 2.105 . 0 0 "[ ]" 2
182 1 24 THR H 1 25 ASP H 6.000 . 6.000 3.712 3.712 3.712 . 0 0 "[ ]" 2
183 1 24 THR HA 1 25 ASP H 2.400 . 2.400 2.169 2.169 2.169 . 0 0 "[ ]" 2
184 1 24 THR HB 1 25 ASP H 4.900 . 4.900 4.160 4.160 4.160 . 0 0 "[ ]" 2
185 1 24 THR MG 1 25 ASP H 2.900 . 2.900 2.951 2.951 2.951 0.051 1 0 "[ ]" 2
186 1 25 ASP HA 1 25 ASP HB3 2.900 . 2.900 2.585 2.585 2.585 . 0 0 "[ ]" 2
187 1 25 ASP H 1 26 ALA H 5.400 . 5.400 4.366 4.366 4.366 . 0 0 "[ ]" 2
188 1 25 ASP HA 1 26 ALA H 3.600 . 3.600 2.757 2.757 2.757 . 0 0 "[ ]" 2
189 1 25 ASP HB3 1 26 ALA H 3.200 . 3.200 1.876 1.876 1.876 0.024 1 0 "[ ]" 2
190 1 25 ASP HB2 1 26 ALA H 3.600 . 3.600 3.252 3.252 3.252 . 0 0 "[ ]" 2
191 1 26 ALA H 1 26 ALA MB 2.400 . 2.400 2.077 2.077 2.077 . 0 0 "[ ]" 2
192 1 26 ALA HA 1 26 ALA MB 2.400 . 2.400 2.117 2.117 2.117 . 0 0 "[ ]" 2
193 1 26 ALA H 1 27 SER H 3.600 . 3.600 2.614 2.614 2.614 . 0 0 "[ ]" 2
194 1 26 ALA HA 1 27 SER H 4.000 . 4.000 3.341 3.341 3.341 . 0 0 "[ ]" 2
195 1 26 ALA MB 1 27 SER H 3.200 . 3.200 3.198 3.198 3.198 . 0 0 "[ ]" 2
196 1 27 SER H 1 27 SER HB3 3.600 . 3.600 3.629 3.629 3.629 0.029 1 0 "[ ]" 2
197 1 27 SER H 1 27 SER HB2 3.200 . 3.200 2.758 2.758 2.758 . 0 0 "[ ]" 2
198 1 27 SER HA 1 27 SER HB3 2.900 . 2.900 2.328 2.328 2.328 . 0 0 "[ ]" 2
199 1 27 SER H 1 28 GLY H 2.400 . 2.400 2.456 2.456 2.456 0.056 1 0 "[ ]" 2
200 1 27 SER HA 1 28 GLY H 4.000 . 4.000 3.218 3.218 3.218 . 0 0 "[ ]" 2
201 1 27 SER HB3 1 28 GLY H 4.400 . 4.400 4.459 4.459 4.459 0.059 1 0 "[ ]" 2
202 1 27 SER HB2 1 28 GLY H 4.000 . 4.000 3.621 3.621 3.621 . 0 0 "[ ]" 2
203 1 28 GLY H 1 28 GLY QA 2.400 . 2.400 2.340 2.340 2.340 . 0 0 "[ ]" 2
204 1 28 GLY H 1 29 GLN H 4.400 . 4.400 4.418 4.418 4.418 0.018 1 0 "[ ]" 2
205 1 28 GLY QA 1 29 GLN H 2.400 . 2.400 2.114 2.114 2.114 . 0 0 "[ ]" 2
206 1 28 GLY QA 1 29 GLN HB3 5.400 . 5.400 5.220 5.220 5.220 . 0 0 "[ ]" 2
207 1 28 GLY QA 1 29 GLN HB2 5.400 . 5.400 4.173 4.173 4.173 . 0 0 "[ ]" 2
208 1 29 GLN H 1 29 GLN HB3 4.000 . 4.000 3.757 3.757 3.757 . 0 0 "[ ]" 2
209 1 29 GLN H 1 29 GLN HB2 3.600 . 3.600 2.596 2.596 2.596 . 0 0 "[ ]" 2
210 1 29 GLN H 1 29 GLN QG 4.000 . 4.000 3.158 3.158 3.158 . 0 0 "[ ]" 2
211 1 29 GLN HB3 1 29 GLN QE 4.900 . 4.900 2.736 2.736 2.736 . 0 0 "[ ]" 2
212 1 29 GLN HB2 1 29 GLN QE 4.400 . 4.400 3.578 3.578 3.578 . 0 0 "[ ]" 2
213 1 29 GLN QE 1 29 GLN QG 4.000 . 4.000 2.315 2.315 2.315 . 0 0 "[ ]" 2
214 1 29 GLN H 1 30 TRP H 4.900 . 4.900 4.423 4.423 4.423 . 0 0 "[ ]" 2
215 1 29 GLN HA 1 30 TRP H 3.200 . 3.200 2.317 2.317 2.317 . 0 0 "[ ]" 2
216 1 29 GLN HB3 1 30 TRP H 4.400 . 4.400 2.965 2.965 2.965 . 0 0 "[ ]" 2
217 1 29 GLN HB2 1 30 TRP H 5.400 . 5.400 4.089 4.089 4.089 . 0 0 "[ ]" 2
218 1 29 GLN QG 1 30 TRP H 5.400 . 5.400 3.860 3.860 3.860 . 0 0 "[ ]" 2
219 1 30 TRP H 1 30 TRP HB3 4.400 . 4.400 3.844 3.844 3.844 . 0 0 "[ ]" 2
220 1 30 TRP H 1 30 TRP HB2 4.000 . 4.000 2.850 2.850 2.850 . 0 0 "[ ]" 2
221 1 30 TRP H 1 30 TRP HD1 3.600 . 3.600 2.019 2.019 2.019 . 0 0 "[ ]" 2
222 1 30 TRP H 1 30 TRP HE1 6.000 . 6.000 4.548 4.548 4.548 . 0 0 "[ ]" 2
223 1 30 TRP HA 1 30 TRP HD1 6.000 . 6.000 3.463 3.463 3.463 . 0 0 "[ ]" 2
224 1 30 TRP HB3 1 30 TRP HE1 5.400 . 5.400 5.249 5.249 5.249 . 0 0 "[ ]" 2
225 1 30 TRP HB2 1 30 TRP HE1 5.400 . 5.400 4.994 4.994 4.994 . 0 0 "[ ]" 2
226 1 30 TRP H 1 31 GLY H 5.400 . 5.400 4.417 4.417 4.417 . 0 0 "[ ]" 2
227 1 30 TRP HA 1 31 GLY H 2.700 . 2.700 2.600 2.600 2.600 . 0 0 "[ ]" 2
228 1 30 TRP HB3 1 31 GLY H 4.000 . 4.000 2.102 2.102 2.102 . 0 0 "[ ]" 2
229 1 30 TRP HB2 1 31 GLY H 4.900 . 4.900 2.835 2.835 2.835 . 0 0 "[ ]" 2
230 1 31 GLY H 1 32 VAL H 5.400 . 5.400 4.393 4.393 4.393 . 0 0 "[ ]" 2
231 1 31 GLY H 1 32 VAL MG1 6.500 . 6.500 6.279 6.279 6.279 . 0 0 "[ ]" 2
232 1 31 GLY H 1 32 VAL MG2 6.000 . 6.000 4.549 4.549 4.549 . 0 0 "[ ]" 2
233 1 31 GLY QA 1 32 VAL H 3.200 . 3.200 2.262 2.262 2.262 . 0 0 "[ ]" 2
234 1 32 VAL H 1 32 VAL HB 3.200 . 3.200 2.428 2.428 2.428 . 0 0 "[ ]" 2
235 1 32 VAL H 1 32 VAL MG1 4.400 . 4.400 3.732 3.732 3.732 . 0 0 "[ ]" 2
236 1 32 VAL H 1 32 VAL MG2 3.600 . 3.600 3.033 3.033 3.033 . 0 0 "[ ]" 2
237 1 32 VAL HA 1 32 VAL MG1 2.900 . 2.900 2.493 2.493 2.493 . 0 0 "[ ]" 2
238 1 32 VAL HA 1 32 VAL MG2 2.900 . 2.900 2.063 2.063 2.063 . 0 0 "[ ]" 2
239 1 32 VAL HB 1 32 VAL MG1 2.400 . 2.400 2.112 2.112 2.112 . 0 0 "[ ]" 2
240 1 32 VAL HB 1 32 VAL MG2 2.400 . 2.400 2.123 2.123 2.123 . 0 0 "[ ]" 2
241 1 32 VAL HA 1 33 GLN H 2.400 . 2.400 2.176 2.176 2.176 . 0 0 "[ ]" 2
242 1 32 VAL HB 1 33 GLN H 4.400 . 4.400 4.280 4.280 4.280 . 0 0 "[ ]" 2
243 1 32 VAL MG1 1 33 GLN H 2.900 . 2.900 2.299 2.299 2.299 . 0 0 "[ ]" 2
244 1 32 VAL MG2 1 33 GLN H 3.600 . 3.600 3.709 3.709 3.709 0.109 1 0 "[ ]" 2
245 1 33 GLN H 1 33 GLN QB 3.200 . 3.200 2.753 2.753 2.753 . 0 0 "[ ]" 2
246 1 33 GLN H 1 33 GLN QG 4.000 . 4.000 3.333 3.333 3.333 . 0 0 "[ ]" 2
247 1 33 GLN HA 1 33 GLN QB 2.900 . 2.900 2.433 2.433 2.433 . 0 0 "[ ]" 2
248 1 33 GLN HA 1 33 GLN QG 3.200 . 3.200 2.329 2.329 2.329 . 0 0 "[ ]" 2
249 1 33 GLN QB 1 33 GLN QE 3.200 . 3.200 3.219 3.219 3.219 0.019 1 0 "[ ]" 2
250 1 33 GLN QE 1 33 GLN QG 2.400 . 2.400 2.180 2.180 2.180 . 0 0 "[ ]" 2
251 1 34 ASN HA 1 35 GLY H 3.200 . 3.200 3.206 3.206 3.206 0.006 1 0 "[ ]" 2
252 1 34 ASN QB 1 35 GLY H 4.900 . 4.900 3.525 3.525 3.525 . 0 0 "[ ]" 2
253 1 35 GLY H 1 35 GLY QA 2.400 . 2.400 2.275 2.275 2.275 . 0 0 "[ ]" 2
254 1 35 GLY H 1 36 GLN H 3.600 . 3.600 2.394 2.394 2.394 . 0 0 "[ ]" 2
255 1 35 GLY QA 1 36 GLN H 3.600 . 3.600 2.862 2.862 2.862 . 0 0 "[ ]" 2
256 1 36 GLN H 1 36 GLN HB3 3.200 . 3.200 3.238 3.238 3.238 0.038 1 0 "[ ]" 2
257 1 36 GLN H 1 36 GLN HB2 4.000 . 4.000 3.825 3.825 3.825 . 0 0 "[ ]" 2
258 1 36 GLN H 1 36 GLN QG 3.600 . 3.600 2.224 2.224 2.224 . 0 0 "[ ]" 2
259 1 36 GLN H 1 37 TRP H 4.900 . 4.900 4.415 4.415 4.415 . 0 0 "[ ]" 2
260 1 36 GLN HA 1 37 TRP H 2.700 . 2.700 2.235 2.235 2.235 . 0 0 "[ ]" 2
261 1 36 GLN HB3 1 37 TRP H 4.000 . 4.000 4.069 4.069 4.069 0.069 1 0 "[ ]" 2
262 1 36 GLN HB2 1 37 TRP H 3.600 . 3.600 3.028 3.028 3.028 . 0 0 "[ ]" 2
263 1 36 GLN QG 1 37 TRP H 4.000 . 4.000 4.014 4.014 4.014 0.014 1 0 "[ ]" 2
264 1 37 TRP H 1 37 TRP HB3 3.200 . 3.200 3.389 3.389 3.389 0.189 1 0 "[ ]" 2
265 1 37 TRP H 1 37 TRP HB2 3.200 . 3.200 2.052 2.052 2.052 . 0 0 "[ ]" 2
266 1 37 TRP H 1 37 TRP HD1 3.600 . 3.600 3.747 3.747 3.747 0.147 1 0 "[ ]" 2
267 1 37 TRP H 1 37 TRP HE1 6.500 . 6.500 5.606 5.606 5.606 . 0 0 "[ ]" 2
268 1 37 TRP H 1 37 TRP HE3 4.900 . 4.900 4.716 4.716 4.716 . 0 0 "[ ]" 2
269 1 37 TRP HA 1 37 TRP HD1 4.900 . 4.900 4.316 4.316 4.316 . 0 0 "[ ]" 2
270 1 37 TRP HA 1 37 TRP HE3 3.200 . 3.200 1.896 1.896 1.896 0.004 1 0 "[ ]" 2
271 1 37 TRP HB3 1 37 TRP HD1 2.900 . 2.900 3.306 3.306 3.306 0.406 1 0 "[ ]" 2
272 1 37 TRP HB2 1 37 TRP HD1 3.600 . 3.600 2.447 2.447 2.447 . 0 0 "[ ]" 2
273 1 37 TRP HB3 1 37 TRP HE3 3.600 . 3.600 3.292 3.292 3.292 . 0 0 "[ ]" 2
274 1 37 TRP HB2 1 37 TRP HE3 4.400 . 4.400 4.233 4.233 4.233 . 0 0 "[ ]" 2
275 1 37 TRP HH2 1 37 TRP HZ3 2.400 . 2.400 2.471 2.471 2.471 0.071 1 0 "[ ]" 2
276 1 37 TRP H 1 38 CYS H 5.400 . 5.400 4.592 4.592 4.592 . 0 0 "[ ]" 2
277 1 37 TRP HA 1 38 CYS H 2.400 . 2.400 2.186 2.186 2.186 . 0 0 "[ ]" 2
278 1 37 TRP HB3 1 38 CYS H 4.000 . 4.000 3.254 3.254 3.254 . 0 0 "[ ]" 2
279 1 37 TRP HB2 1 38 CYS H 4.900 . 4.900 4.319 4.319 4.319 . 0 0 "[ ]" 2
280 1 38 CYS H 1 38 CYS HB3 4.400 . 4.400 3.244 3.244 3.244 . 0 0 "[ ]" 2
281 1 38 CYS HA 1 38 CYS HB3 2.900 . 2.900 2.456 2.456 2.456 . 0 0 "[ ]" 2
282 1 38 CYS HA 1 38 CYS HB2 2.900 . 2.900 2.475 2.475 2.475 . 0 0 "[ ]" 2
283 1 38 CYS H 1 39 GLY H 6.000 . 6.000 4.396 4.396 4.396 . 0 0 "[ ]" 2
284 1 38 CYS HA 1 39 GLY H 2.700 . 2.700 2.274 2.274 2.274 . 0 0 "[ ]" 2
285 1 38 CYS HB3 1 39 GLY H 4.000 . 4.000 4.066 4.066 4.066 0.066 1 0 "[ ]" 2
286 1 38 CYS HB2 1 39 GLY H 3.600 . 3.600 2.954 2.954 2.954 . 0 0 "[ ]" 2
287 1 39 GLY H 1 40 ILE H 6.000 . 6.000 4.514 4.514 4.514 . 0 0 "[ ]" 2
288 1 39 GLY QA 1 40 ILE H 2.900 . 2.900 2.148 2.148 2.148 . 0 0 "[ ]" 2
289 1 40 ILE H 1 40 ILE HB 2.900 . 2.900 2.345 2.345 2.345 . 0 0 "[ ]" 2
290 1 40 ILE H 1 40 ILE QG 3.200 . 3.200 2.689 2.689 2.689 . 0 0 "[ ]" 2
291 1 40 ILE H 1 40 ILE MG 4.000 . 4.000 3.728 3.728 3.728 . 0 0 "[ ]" 2
292 1 40 ILE H 1 40 ILE MD 4.000 . 4.000 4.031 4.031 4.031 0.031 1 0 "[ ]" 2
293 1 40 ILE HA 1 40 ILE QG 3.200 . 3.200 2.196 2.196 2.196 . 0 0 "[ ]" 2
294 1 40 ILE HA 1 40 ILE MG 2.700 . 2.700 2.551 2.551 2.551 . 0 0 "[ ]" 2
295 1 40 ILE HA 1 40 ILE MD 4.000 . 4.000 3.633 3.633 3.633 . 0 0 "[ ]" 2
296 1 40 ILE HB 1 40 ILE QG 3.600 . 3.600 2.291 2.291 2.291 . 0 0 "[ ]" 2
297 1 40 ILE HB 1 40 ILE MG 2.400 . 2.400 2.117 2.117 2.117 . 0 0 "[ ]" 2
298 1 40 ILE HB 1 40 ILE MD 2.900 . 2.900 2.453 2.453 2.453 . 0 0 "[ ]" 2
299 1 40 ILE QG 1 40 ILE MG 2.900 . 2.900 2.371 2.371 2.371 . 0 0 "[ ]" 2
300 1 40 ILE MD 1 40 ILE QG 2.400 . 2.400 1.876 1.876 1.876 0.024 1 0 "[ ]" 2
301 1 40 ILE MD 1 40 ILE MG 2.400 . 2.400 1.831 1.831 1.831 0.069 1 0 "[ ]" 2
302 1 40 ILE HA 1 41 ASP H 2.700 . 2.700 2.171 2.171 2.171 . 0 0 "[ ]" 2
303 1 40 ILE HB 1 41 ASP H 5.400 . 5.400 4.398 4.398 4.398 . 0 0 "[ ]" 2
304 1 40 ILE QG 1 41 ASP H 4.400 . 4.400 4.041 4.041 4.041 . 0 0 "[ ]" 2
305 1 40 ILE MG 1 41 ASP H 4.000 . 4.000 2.796 2.796 2.796 . 0 0 "[ ]" 2
306 1 40 ILE MG 1 41 ASP HA 4.900 . 4.900 3.402 3.402 3.402 . 0 0 "[ ]" 2
307 1 40 ILE MD 1 41 ASP H 4.900 . 4.900 4.969 4.969 4.969 0.069 1 0 "[ ]" 2
308 1 41 ASP H 1 41 ASP HB3 4.000 . 4.000 2.613 2.613 2.613 . 0 0 "[ ]" 2
309 1 41 ASP H 1 41 ASP HB2 4.000 . 4.000 3.256 3.256 3.256 . 0 0 "[ ]" 2
310 1 41 ASP H 1 42 TYR H 6.500 . 6.500 4.407 4.407 4.407 . 0 0 "[ ]" 2
311 1 41 ASP HA 1 42 TYR H 2.400 . 2.400 2.233 2.233 2.233 . 0 0 "[ ]" 2
312 1 41 ASP HB3 1 42 TYR H 5.400 . 5.400 4.200 4.200 4.200 . 0 0 "[ ]" 2
313 1 41 ASP HB2 1 42 TYR H 4.900 . 4.900 4.140 4.140 4.140 . 0 0 "[ ]" 2
314 1 42 TYR H 1 42 TYR HB3 3.200 . 3.200 3.448 3.448 3.448 0.248 1 0 "[ ]" 2
315 1 42 TYR H 1 42 TYR HB2 2.900 . 2.900 2.124 2.124 2.124 . 0 0 "[ ]" 2
316 1 42 TYR H 1 42 TYR QD 3.200 . 3.200 3.219 3.219 3.219 0.019 1 0 "[ ]" 2
317 1 42 TYR H 1 42 TYR QE 5.400 . 5.400 5.038 5.038 5.038 . 0 0 "[ ]" 2
318 1 42 TYR HA 1 42 TYR QD 3.200 . 3.200 2.175 2.175 2.175 . 0 0 "[ ]" 2
319 1 42 TYR HA 1 42 TYR QE 4.900 . 4.900 4.120 4.120 4.120 . 0 0 "[ ]" 2
320 1 42 TYR HB3 1 42 TYR QD 3.200 . 3.200 2.654 2.654 2.654 . 0 0 "[ ]" 2
321 1 42 TYR HB2 1 42 TYR QD 3.200 . 3.200 2.300 2.300 2.300 . 0 0 "[ ]" 2
322 1 42 TYR HB3 1 42 TYR QE 4.400 . 4.400 4.500 4.500 4.500 0.100 1 0 "[ ]" 2
323 1 42 TYR H 1 43 SER H 3.600 . 3.600 2.504 2.504 2.504 . 0 0 "[ ]" 2
324 1 42 TYR HA 1 43 SER H 4.400 . 4.400 3.477 3.477 3.477 . 0 0 "[ ]" 2
325 1 42 TYR HB3 1 43 SER H 4.400 . 4.400 3.634 3.634 3.634 . 0 0 "[ ]" 2
326 1 42 TYR HB2 1 43 SER H 5.400 . 5.400 3.138 3.138 3.138 . 0 0 "[ ]" 2
327 1 43 SER H 1 43 SER QB 3.200 . 3.200 2.220 2.220 2.220 . 0 0 "[ ]" 2
328 1 43 SER HA 1 43 SER QB 2.700 . 2.700 2.491 2.491 2.491 . 0 0 "[ ]" 2
329 1 43 SER H 1 44 TYR H 2.700 . 2.700 2.260 2.260 2.260 . 0 0 "[ ]" 2
330 1 43 SER QB 1 44 TYR H 4.000 . 4.000 3.149 3.149 3.149 . 0 0 "[ ]" 2
331 1 44 TYR H 1 44 TYR HA 2.900 . 2.900 2.898 2.898 2.898 . 0 0 "[ ]" 2
332 1 44 TYR H 1 44 TYR HB3 2.700 . 2.700 2.215 2.215 2.215 . 0 0 "[ ]" 2
333 1 44 TYR H 1 44 TYR HB2 2.900 . 2.900 2.928 2.928 2.928 0.028 1 0 "[ ]" 2
334 1 44 TYR H 1 44 TYR QD 4.000 . 4.000 3.941 3.941 3.941 . 0 0 "[ ]" 2
335 1 44 TYR H 1 44 TYR QE 6.000 . 6.000 6.035 6.035 6.035 0.035 1 0 "[ ]" 2
336 1 44 TYR HA 1 44 TYR QD 3.600 . 3.600 2.982 2.982 2.982 . 0 0 "[ ]" 2
337 1 44 TYR HB3 1 44 TYR QD 2.700 . 2.700 2.388 2.388 2.388 . 0 0 "[ ]" 2
338 1 44 TYR HB2 1 44 TYR QD 2.900 . 2.900 2.430 2.430 2.430 . 0 0 "[ ]" 2
339 1 44 TYR HB3 1 44 TYR QE 4.400 . 4.400 4.430 4.430 4.430 0.030 1 0 "[ ]" 2
340 1 44 TYR HB2 1 44 TYR QE 4.900 . 4.900 4.449 4.449 4.449 . 0 0 "[ ]" 2
341 1 44 TYR HA 1 45 GLY H 3.200 . 3.200 2.453 2.453 2.453 . 0 0 "[ ]" 2
342 1 44 TYR HB3 1 45 GLY H 6.000 . 6.000 3.856 3.856 3.856 . 0 0 "[ ]" 2
343 1 44 TYR HB2 1 45 GLY H 6.000 . 6.000 3.604 3.604 3.604 . 0 0 "[ ]" 2
344 1 45 GLY QA 1 46 GLN H 3.600 . 3.600 2.877 2.877 2.877 . 0 0 "[ ]" 2
345 1 46 GLN H 1 46 GLN QB 3.200 . 3.200 2.392 2.392 2.392 . 0 0 "[ ]" 2
346 1 46 GLN H 1 46 GLN QG 4.000 . 4.000 4.000 4.000 4.000 0.000 1 0 "[ ]" 2
347 1 46 GLN QE 1 46 GLN QG 4.000 . 4.000 2.606 2.606 2.606 . 0 0 "[ ]" 2
348 1 3 CYS HA 1 5 ALA H 4.900 . 4.900 3.431 3.431 3.431 . 0 0 "[ ]" 2
349 1 3 CYS HA 1 6 GLN H 6.500 . 6.500 4.392 4.392 4.392 . 0 0 "[ ]" 2
350 1 3 CYS HB3 1 6 GLN H 6.500 . 6.500 2.947 2.947 2.947 . 0 0 "[ ]" 2
351 1 3 CYS HB2 1 6 GLN H 6.500 . 6.500 4.609 4.609 4.609 . 0 0 "[ ]" 2
352 1 3 CYS HA 1 41 ASP HB3 6.500 . 6.500 3.269 3.269 3.269 . 0 0 "[ ]" 2
353 1 3 CYS HA 1 41 ASP HB2 5.400 . 5.400 2.724 2.724 2.724 . 0 0 "[ ]" 2
354 1 3 CYS HA 1 44 TYR QD 4.900 . 4.900 4.571 4.571 4.571 . 0 0 "[ ]" 2
355 1 3 CYS HB3 1 44 TYR QD 6.500 . 6.500 5.306 5.306 5.306 . 0 0 "[ ]" 2
356 1 3 CYS HB2 1 44 TYR QD 4.400 . 4.400 3.594 3.594 3.594 . 0 0 "[ ]" 2
357 1 3 CYS HB3 1 44 TYR QE 6.500 . 6.500 6.506 6.506 6.506 0.006 1 0 "[ ]" 2
358 1 3 CYS HB2 1 44 TYR QE 5.400 . 5.400 4.953 4.953 4.953 . 0 0 "[ ]" 2
359 1 4 TRP HD1 1 5 ALA H 6.000 . 6.000 4.734 4.734 4.734 . 0 0 "[ ]" 2
360 1 4 TRP HE1 1 5 ALA MB 6.500 . 6.500 5.589 5.589 5.589 . 0 0 "[ ]" 2
361 1 4 TRP HE3 1 5 ALA H 4.400 . 4.400 2.774 2.774 2.774 . 0 0 "[ ]" 2
362 1 4 TRP HE3 1 5 ALA HA 2.900 . 2.900 2.270 2.270 2.270 . 0 0 "[ ]" 2
363 1 4 TRP HE3 1 5 ALA MB 3.200 . 3.200 2.990 2.990 2.990 . 0 0 "[ ]" 2
364 1 4 TRP HZ3 1 5 ALA H 6.000 . 6.000 4.173 4.173 4.173 . 0 0 "[ ]" 2
365 1 4 TRP HZ3 1 5 ALA HA 3.600 . 3.600 3.198 3.198 3.198 . 0 0 "[ ]" 2
366 1 4 TRP HZ3 1 5 ALA MB 3.600 . 3.600 2.753 2.753 2.753 . 0 0 "[ ]" 2
367 1 4 TRP HZ2 1 5 ALA MB 4.900 . 4.900 4.763 4.763 4.763 . 0 0 "[ ]" 2
368 1 4 TRP H 1 6 GLN H 6.000 . 6.000 4.150 4.150 4.150 . 0 0 "[ ]" 2
369 1 4 TRP HE3 1 8 GLN H 6.500 . 6.500 5.478 5.478 5.478 . 0 0 "[ ]" 2
370 1 4 TRP HE3 1 8 GLN QG 4.900 . 4.900 4.559 4.559 4.559 . 0 0 "[ ]" 2
371 1 4 TRP HE3 1 8 GLN QE 4.900 . 4.900 4.262 4.262 4.262 . 0 0 "[ ]" 2
372 1 4 TRP HZ3 1 8 GLN H 6.500 . 6.500 6.504 6.504 6.504 0.004 1 0 "[ ]" 2
373 1 4 TRP HZ3 1 8 GLN QG 5.400 . 5.400 5.064 5.064 5.064 . 0 0 "[ ]" 2
374 1 4 TRP HE3 1 27 SER HB3 4.400 . 4.400 2.025 2.025 2.025 . 0 0 "[ ]" 2
375 1 4 TRP HE3 1 27 SER HB2 5.400 . 5.400 3.445 3.445 3.445 . 0 0 "[ ]" 2
376 1 4 TRP HZ3 1 27 SER HB3 3.600 . 3.600 1.963 1.963 1.963 . 0 0 "[ ]" 2
377 1 4 TRP HZ3 1 27 SER HB2 4.400 . 4.400 1.937 1.937 1.937 . 0 0 "[ ]" 2
378 1 4 TRP HZ3 1 28 GLY QA 5.400 . 5.400 4.956 4.956 4.956 . 0 0 "[ ]" 2
379 1 4 TRP HH2 1 28 GLY QA 4.400 . 4.400 4.114 4.114 4.114 . 0 0 "[ ]" 2
380 1 4 TRP HZ2 1 28 GLY QA 3.200 . 3.200 3.347 3.347 3.347 0.147 1 0 "[ ]" 2
381 1 4 TRP HE1 1 29 GLN H 5.400 . 5.400 4.208 4.208 4.208 . 0 0 "[ ]" 2
382 1 4 TRP HZ2 1 29 GLN H 3.200 . 3.200 2.456 2.456 2.456 . 0 0 "[ ]" 2
383 1 4 TRP HZ2 1 29 GLN HB3 6.500 . 6.500 5.234 5.234 5.234 . 0 0 "[ ]" 2
384 1 4 TRP HZ2 1 29 GLN HB2 5.400 . 5.400 4.281 4.281 4.281 . 0 0 "[ ]" 2
385 1 4 TRP HE3 1 30 TRP HE1 6.500 . 6.500 5.079 5.079 5.079 . 0 0 "[ ]" 2
386 1 4 TRP HZ3 1 30 TRP HE1 4.900 . 4.900 3.014 3.014 3.014 . 0 0 "[ ]" 2
387 1 4 TRP HZ3 1 30 TRP HH2 4.000 . 4.000 3.593 3.593 3.593 . 0 0 "[ ]" 2
388 1 4 TRP HZ3 1 30 TRP HZ2 2.900 . 2.900 2.432 2.432 2.432 . 0 0 "[ ]" 2
389 1 4 TRP HH2 1 30 TRP HE1 4.400 . 4.400 2.841 2.841 2.841 . 0 0 "[ ]" 2
390 1 4 TRP HZ2 1 30 TRP HE1 5.400 . 5.400 4.886 4.886 4.886 . 0 0 "[ ]" 2
391 1 4 TRP HZ2 1 30 TRP HA 6.000 . 6.000 3.787 3.787 3.787 . 0 0 "[ ]" 2
392 1 4 TRP HE1 1 39 GLY QA 5.400 . 5.400 5.051 5.051 5.051 . 0 0 "[ ]" 2
393 1 4 TRP HZ2 1 39 GLY QA 3.600 . 3.600 3.653 3.653 3.653 0.053 1 0 "[ ]" 2
394 1 4 TRP HE1 1 40 ILE H 4.900 . 4.900 4.669 4.669 4.669 . 0 0 "[ ]" 2
395 1 4 TRP HE1 1 40 ILE HA 6.000 . 6.000 5.214 5.214 5.214 . 0 0 "[ ]" 2
396 1 4 TRP HE1 1 40 ILE HB 6.000 . 6.000 4.927 4.927 4.927 . 0 0 "[ ]" 2
397 1 4 TRP HE1 1 40 ILE MG 5.400 . 5.400 4.380 4.380 4.380 . 0 0 "[ ]" 2
398 1 4 TRP HH2 1 40 ILE H 5.400 . 5.400 2.866 2.866 2.866 . 0 0 "[ ]" 2
399 1 4 TRP HZ2 1 40 ILE H 2.900 . 2.900 2.505 2.505 2.505 . 0 0 "[ ]" 2
400 1 4 TRP HZ2 1 40 ILE HB 4.400 . 4.400 2.958 2.958 2.958 . 0 0 "[ ]" 2
401 1 4 TRP HZ2 1 40 ILE QG 5.400 . 5.400 4.489 4.489 4.489 . 0 0 "[ ]" 2
402 1 4 TRP HZ2 1 40 ILE MG 4.900 . 4.900 3.874 3.874 3.874 . 0 0 "[ ]" 2
403 1 4 TRP HZ2 1 40 ILE MD 4.900 . 4.900 4.963 4.963 4.963 0.063 1 0 "[ ]" 2
404 1 4 TRP H 1 41 ASP HB3 4.400 . 4.400 4.343 4.343 4.343 . 0 0 "[ ]" 2
405 1 4 TRP H 1 41 ASP HB2 4.400 . 4.400 2.891 2.891 2.891 . 0 0 "[ ]" 2
406 1 4 TRP HD1 1 41 ASP H 6.000 . 6.000 6.005 6.005 6.005 0.005 1 0 "[ ]" 2
407 1 4 TRP HE1 1 41 ASP H 5.400 . 5.400 4.435 4.435 4.435 . 0 0 "[ ]" 2
408 1 4 TRP HE1 1 41 ASP HA 2.700 . 2.700 2.170 2.170 2.170 . 0 0 "[ ]" 2
409 1 4 TRP HE1 1 41 ASP HB3 4.400 . 4.400 4.332 4.332 4.332 . 0 0 "[ ]" 2
410 1 4 TRP HE1 1 41 ASP HB2 3.600 . 3.600 2.851 2.851 2.851 . 0 0 "[ ]" 2
411 1 4 TRP HD1 1 42 TYR H 4.900 . 4.900 4.942 4.942 4.942 0.042 1 0 "[ ]" 2
412 1 4 TRP HE1 1 42 TYR H 4.400 . 4.400 3.955 3.955 3.955 . 0 0 "[ ]" 2
413 1 5 ALA HA 1 8 GLN H 4.900 . 4.900 3.584 3.584 3.584 . 0 0 "[ ]" 2
414 1 5 ALA MB 1 8 GLN H 5.400 . 5.400 4.348 4.348 4.348 . 0 0 "[ ]" 2
415 1 5 ALA MB 1 8 GLN QE 6.000 . 6.000 4.581 4.581 4.581 . 0 0 "[ ]" 2
416 1 5 ALA HA 1 10 TYR H 6.500 . 6.500 4.420 4.420 4.420 . 0 0 "[ ]" 2
417 1 5 ALA MB 1 10 TYR H 4.400 . 4.400 3.156 3.156 3.156 . 0 0 "[ ]" 2
418 1 5 ALA MB 1 10 TYR HB3 3.600 . 3.600 2.820 2.820 2.820 . 0 0 "[ ]" 2
419 1 5 ALA MB 1 10 TYR HB2 3.200 . 3.200 1.850 1.850 1.850 0.050 1 0 "[ ]" 2
420 1 5 ALA MB 1 10 TYR QE 4.900 . 4.900 4.990 4.990 4.990 0.090 1 0 "[ ]" 2
421 1 5 ALA MB 1 11 ASN H 6.000 . 6.000 4.304 4.304 4.304 . 0 0 "[ ]" 2
422 1 5 ALA MB 1 12 CYS H 5.400 . 5.400 5.484 5.484 5.484 0.084 1 0 "[ ]" 2
423 1 5 ALA MB 1 13 CYS H 5.400 . 5.400 5.350 5.350 5.350 . 0 0 "[ ]" 2
424 1 5 ALA MB 1 30 TRP HE1 6.000 . 6.000 5.113 5.113 5.113 . 0 0 "[ ]" 2
425 1 5 ALA MB 1 30 TRP HZ3 3.600 . 3.600 2.878 2.878 2.878 . 0 0 "[ ]" 2
426 1 5 ALA MB 1 30 TRP HH2 3.600 . 3.600 2.866 2.866 2.866 . 0 0 "[ ]" 2
427 1 5 ALA MB 1 38 CYS HA 4.900 . 4.900 4.389 4.389 4.389 . 0 0 "[ ]" 2
428 1 5 ALA H 1 39 GLY QA 5.400 . 5.400 3.180 3.180 3.180 . 0 0 "[ ]" 2
429 1 5 ALA MB 1 39 GLY H 3.200 . 3.200 3.141 3.141 3.141 . 0 0 "[ ]" 2
430 1 5 ALA MB 1 39 GLY QA 2.900 . 2.900 1.873 1.873 1.873 0.027 1 0 "[ ]" 2
431 1 5 ALA MB 1 40 ILE H 5.400 . 5.400 4.281 4.281 4.281 . 0 0 "[ ]" 2
432 1 6 GLN H 1 8 GLN H 5.400 . 5.400 4.534 4.534 4.534 . 0 0 "[ ]" 2
433 1 6 GLN HA 1 8 GLN H 4.900 . 4.900 4.105 4.105 4.105 . 0 0 "[ ]" 2
434 1 6 GLN HA 1 9 GLY H 4.000 . 4.000 2.924 2.924 2.924 . 0 0 "[ ]" 2
435 1 6 GLN HB3 1 9 GLY H 5.400 . 5.400 5.350 5.350 5.350 . 0 0 "[ ]" 2
436 1 6 GLN HB2 1 9 GLY H 4.900 . 4.900 4.925 4.925 4.925 0.025 1 0 "[ ]" 2
437 1 6 GLN HA 1 10 TYR H 3.200 . 3.200 2.841 2.841 2.841 . 0 0 "[ ]" 2
438 1 7 SER QB 1 8 GLN QE 4.400 . 4.400 4.067 4.067 4.067 . 0 0 "[ ]" 2
439 1 7 SER HA 1 9 GLY H 4.900 . 4.900 4.670 4.670 4.670 . 0 0 "[ ]" 2
440 1 8 GLN H 1 10 TYR H 4.400 . 4.400 3.790 3.790 3.790 . 0 0 "[ ]" 2
441 1 8 GLN H 1 10 TYR QD 4.900 . 4.900 3.796 3.796 3.796 . 0 0 "[ ]" 2
442 1 8 GLN HB3 1 10 TYR QD 4.400 . 4.400 3.510 3.510 3.510 . 0 0 "[ ]" 2
443 1 8 GLN HB2 1 10 TYR QD 3.600 . 3.600 1.866 1.866 1.866 0.034 1 0 "[ ]" 2
444 1 8 GLN HB3 1 10 TYR QE 4.400 . 4.400 2.662 2.662 2.662 . 0 0 "[ ]" 2
445 1 8 GLN HB2 1 10 TYR QE 4.400 . 4.400 2.289 2.289 2.289 . 0 0 "[ ]" 2
446 1 8 GLN QG 1 10 TYR QD 4.400 . 4.400 3.437 3.437 3.437 . 0 0 "[ ]" 2
447 1 8 GLN QG 1 10 TYR QE 5.400 . 5.400 4.026 4.026 4.026 . 0 0 "[ ]" 2
448 1 8 GLN QE 1 27 SER HB3 4.900 . 4.900 3.100 3.100 3.100 . 0 0 "[ ]" 2
449 1 8 GLN H 1 30 TRP HH2 6.500 . 6.500 5.251 5.251 5.251 . 0 0 "[ ]" 2
450 1 8 GLN HB3 1 30 TRP HH2 6.000 . 6.000 4.940 4.940 4.940 . 0 0 "[ ]" 2
451 1 8 GLN HB2 1 30 TRP HH2 4.900 . 4.900 3.783 3.783 3.783 . 0 0 "[ ]" 2
452 1 8 GLN QE 1 30 TRP HE1 5.400 . 5.400 5.113 5.113 5.113 . 0 0 "[ ]" 2
453 1 9 GLY H 1 10 TYR QD 4.400 . 4.400 2.837 2.837 2.837 . 0 0 "[ ]" 2
454 1 9 GLY H 1 10 TYR QE 6.500 . 6.500 4.643 4.643 4.643 . 0 0 "[ ]" 2
455 1 10 TYR QD 1 11 ASN H 4.900 . 4.900 3.726 3.726 3.726 . 0 0 "[ ]" 2
456 1 10 TYR QE 1 11 ASN H 6.000 . 6.000 5.778 5.778 5.778 . 0 0 "[ ]" 2
457 1 10 TYR H 1 30 TRP HZ3 5.400 . 5.400 4.845 4.845 4.845 . 0 0 "[ ]" 2
458 1 10 TYR H 1 30 TRP HH2 6.500 . 6.500 4.942 4.942 4.942 . 0 0 "[ ]" 2
459 1 10 TYR HB3 1 30 TRP HZ3 4.000 . 4.000 2.195 2.195 2.195 . 0 0 "[ ]" 2
460 1 10 TYR HB2 1 30 TRP HZ3 3.600 . 3.600 2.612 2.612 2.612 . 0 0 "[ ]" 2
461 1 10 TYR HB3 1 30 TRP HH2 4.000 . 4.000 4.088 4.088 4.088 0.088 1 0 "[ ]" 2
462 1 10 TYR HB2 1 30 TRP HH2 4.000 . 4.000 3.300 3.300 3.300 . 0 0 "[ ]" 2
463 1 10 TYR QD 1 30 TRP HZ3 3.200 . 3.200 2.203 2.203 2.203 . 0 0 "[ ]" 2
464 1 10 TYR QD 1 30 TRP HH2 4.400 . 4.400 3.230 3.230 3.230 . 0 0 "[ ]" 2
465 1 10 TYR QE 1 30 TRP HZ3 4.900 . 4.900 3.631 3.631 3.631 . 0 0 "[ ]" 2
466 1 10 TYR QE 1 30 TRP HH2 5.400 . 5.400 3.769 3.769 3.769 . 0 0 "[ ]" 2
467 1 10 TYR QD 1 37 TRP H 4.900 . 4.900 4.272 4.272 4.272 . 0 0 "[ ]" 2
468 1 10 TYR QD 1 37 TRP HB3 4.900 . 4.900 2.069 2.069 2.069 . 0 0 "[ ]" 2
469 1 10 TYR QD 1 37 TRP HB2 4.900 . 4.900 2.540 2.540 2.540 . 0 0 "[ ]" 2
470 1 10 TYR QD 1 37 TRP HE1 6.000 . 6.000 6.093 6.093 6.093 0.093 1 0 "[ ]" 2
471 1 10 TYR QE 1 37 TRP H 4.900 . 4.900 4.921 4.921 4.921 0.021 1 0 "[ ]" 2
472 1 10 TYR QE 1 37 TRP HB3 4.900 . 4.900 3.391 3.391 3.391 . 0 0 "[ ]" 2
473 1 10 TYR QE 1 37 TRP HB2 4.900 . 4.900 3.083 3.083 3.083 . 0 0 "[ ]" 2
474 1 10 TYR QE 1 37 TRP HE1 6.000 . 6.000 4.913 4.913 4.913 . 0 0 "[ ]" 2
475 1 11 ASN QD 1 12 CYS H 6.000 . 6.000 4.073 4.073 4.073 . 0 0 "[ ]" 2
476 1 11 ASN H 1 37 TRP H 6.000 . 6.000 5.466 5.466 5.466 . 0 0 "[ ]" 2
477 1 11 ASN H 1 38 CYS H 5.400 . 5.400 5.403 5.403 5.403 0.003 1 0 "[ ]" 2
478 1 11 ASN H 1 38 CYS HA 5.400 . 5.400 3.064 3.064 3.064 . 0 0 "[ ]" 2
479 1 12 CYS HA 1 39 GLY H 3.200 . 3.200 1.889 1.889 1.889 0.011 1 0 "[ ]" 2
480 1 12 CYS HB3 1 39 GLY H 5.400 . 5.400 4.229 4.229 4.229 . 0 0 "[ ]" 2
481 1 12 CYS HB2 1 39 GLY H 6.000 . 6.000 4.751 4.751 4.751 . 0 0 "[ ]" 2
482 1 12 CYS HA 1 41 ASP H 6.500 . 6.500 5.402 5.402 5.402 . 0 0 "[ ]" 2
483 1 12 CYS HB3 1 44 TYR QD 4.400 . 4.400 3.426 3.426 3.426 . 0 0 "[ ]" 2
484 1 12 CYS HB2 1 44 TYR QD 4.000 . 4.000 4.006 4.006 4.006 0.006 1 0 "[ ]" 2
485 1 12 CYS HB3 1 44 TYR QE 5.400 . 5.400 3.544 3.544 3.544 . 0 0 "[ ]" 2
486 1 12 CYS HB2 1 44 TYR QE 4.400 . 4.400 3.066 3.066 3.066 . 0 0 "[ ]" 2
487 1 13 CYS HA 1 15 ASN H 6.500 . 6.500 6.039 6.039 6.039 . 0 0 "[ ]" 2
488 1 13 CYS HB3 1 15 ASN H 6.500 . 6.500 6.015 6.015 6.015 . 0 0 "[ ]" 2
489 1 13 CYS HB2 1 15 ASN H 6.500 . 6.500 5.495 5.495 5.495 . 0 0 "[ ]" 2
490 1 13 CYS H 1 16 PRO HA 6.500 . 6.500 5.857 5.857 5.857 . 0 0 "[ ]" 2
491 1 13 CYS H 1 19 THR MG 6.000 . 6.000 5.099 5.099 5.099 . 0 0 "[ ]" 2
492 1 13 CYS H 1 33 GLN QE 6.000 . 6.000 5.353 5.353 5.353 . 0 0 "[ ]" 2
493 1 13 CYS HB3 1 33 GLN QE 4.000 . 4.000 2.522 2.522 2.522 . 0 0 "[ ]" 2
494 1 13 CYS HB2 1 33 GLN QE 4.000 . 4.000 4.017 4.017 4.017 0.017 1 0 "[ ]" 2
495 1 13 CYS H 1 38 CYS HA 4.900 . 4.900 4.296 4.296 4.296 . 0 0 "[ ]" 2
496 1 13 CYS H 1 38 CYS HB3 4.400 . 4.400 4.222 4.222 4.222 . 0 0 "[ ]" 2
497 1 13 CYS H 1 38 CYS HB2 3.600 . 3.600 2.503 2.503 2.503 . 0 0 "[ ]" 2
498 1 13 CYS HB3 1 38 CYS H 6.000 . 6.000 5.875 5.875 5.875 . 0 0 "[ ]" 2
499 1 13 CYS HB2 1 38 CYS H 6.500 . 6.500 6.409 6.409 6.409 . 0 0 "[ ]" 2
500 1 13 CYS H 1 39 GLY H 3.600 . 3.600 3.221 3.221 3.221 . 0 0 "[ ]" 2
501 1 13 CYS HA 1 39 GLY H 6.000 . 6.000 5.187 5.187 5.187 . 0 0 "[ ]" 2
502 1 13 CYS H 1 39 GLY QA 6.000 . 6.000 3.744 3.744 3.744 . 0 0 "[ ]" 2
503 1 13 CYS H 1 40 ILE HA 4.400 . 4.400 3.090 3.090 3.090 . 0 0 "[ ]" 2
504 1 13 CYS H 1 40 ILE MD 6.000 . 6.000 5.093 5.093 5.093 . 0 0 "[ ]" 2
505 1 13 CYS H 1 40 ILE MG 6.000 . 6.000 4.997 4.997 4.997 . 0 0 "[ ]" 2
506 1 13 CYS H 1 40 ILE QG 6.000 . 6.000 3.461 3.461 3.461 . 0 0 "[ ]" 2
507 1 13 CYS HB3 1 40 ILE HA 4.900 . 4.900 4.304 4.304 4.304 . 0 0 "[ ]" 2
508 1 13 CYS HB2 1 40 ILE HA 4.400 . 4.400 2.680 2.680 2.680 . 0 0 "[ ]" 2
509 1 13 CYS H 1 41 ASP H 4.400 . 4.400 4.418 4.418 4.418 0.018 1 0 "[ ]" 2
510 1 13 CYS HB3 1 41 ASP H 6.000 . 6.000 6.019 6.019 6.019 0.019 1 0 "[ ]" 2
511 1 13 CYS HB2 1 41 ASP H 5.400 . 5.400 4.270 4.270 4.270 . 0 0 "[ ]" 2
512 1 13 CYS H 1 44 TYR QD 5.400 . 5.400 5.162 5.162 5.162 . 0 0 "[ ]" 2
513 1 14 ASN H 1 19 THR MG 6.000 . 6.000 4.745 4.745 4.745 . 0 0 "[ ]" 2
514 1 14 ASN H 1 33 GLN QE 3.200 . 3.200 3.083 3.083 3.083 . 0 0 "[ ]" 2
515 1 14 ASN QB 1 33 GLN QE 4.000 . 4.000 4.005 4.005 4.005 0.005 1 0 "[ ]" 2
516 1 14 ASN H 1 38 CYS HB3 6.000 . 6.000 5.254 5.254 5.254 . 0 0 "[ ]" 2
517 1 14 ASN H 1 38 CYS HB2 4.900 . 4.900 4.640 4.640 4.640 . 0 0 "[ ]" 2
518 1 14 ASN H 1 44 TYR QE 6.500 . 6.500 4.313 4.313 4.313 . 0 0 "[ ]" 2
519 1 14 ASN HA 1 44 TYR QE 4.000 . 4.000 1.894 1.894 1.894 0.006 1 0 "[ ]" 2
520 1 15 ASN HA 1 17 SER H 4.900 . 4.900 3.500 3.500 3.500 . 0 0 "[ ]" 2
521 1 15 ASN HB3 1 17 SER H 6.500 . 6.500 3.952 3.952 3.952 . 0 0 "[ ]" 2
522 1 15 ASN HB2 1 17 SER H 6.500 . 6.500 5.119 5.119 5.119 . 0 0 "[ ]" 2
523 1 15 ASN HA 1 18 SER H 6.500 . 6.500 4.744 4.744 4.744 . 0 0 "[ ]" 2
524 1 15 ASN HB3 1 18 SER H 4.900 . 4.900 3.802 3.802 3.802 . 0 0 "[ ]" 2
525 1 15 ASN HB2 1 18 SER H 6.000 . 6.000 4.506 4.506 4.506 . 0 0 "[ ]" 2
526 1 15 ASN QD 1 18 SER QB 6.000 . 6.000 3.836 3.836 3.836 . 0 0 "[ ]" 2
527 1 15 ASN H 1 44 TYR QD 6.000 . 6.000 3.631 3.631 3.631 . 0 0 "[ ]" 2
528 1 15 ASN H 1 44 TYR QE 5.400 . 5.400 1.963 1.963 1.963 . 0 0 "[ ]" 2
529 1 16 PRO HA 1 40 ILE MG 3.600 . 3.600 2.465 2.465 2.465 . 0 0 "[ ]" 2
530 1 16 PRO QB 1 40 ILE MG 2.900 . 2.900 2.060 2.060 2.060 . 0 0 "[ ]" 2
531 1 16 PRO QB 1 40 ILE HA 4.000 . 4.000 3.081 3.081 3.081 . 0 0 "[ ]" 2
532 1 16 PRO QB 1 41 ASP H 6.000 . 6.000 2.630 2.630 2.630 . 0 0 "[ ]" 2
533 1 16 PRO QB 1 42 TYR H 6.500 . 6.500 4.413 4.413 4.413 . 0 0 "[ ]" 2
534 1 16 PRO QB 1 42 TYR HA 4.000 . 4.000 3.176 3.176 3.176 . 0 0 "[ ]" 2
535 1 16 PRO QB 1 42 TYR QD 4.000 . 4.000 3.759 3.759 3.759 . 0 0 "[ ]" 2
536 1 16 PRO QB 1 42 TYR QE 4.000 . 4.000 4.003 4.003 4.003 0.003 1 0 "[ ]" 2
537 1 16 PRO QG 1 42 TYR H 6.500 . 6.500 4.498 4.498 4.498 . 0 0 "[ ]" 2
538 1 16 PRO QG 1 42 TYR HA 4.400 . 4.400 2.613 2.613 2.613 . 0 0 "[ ]" 2
539 1 16 PRO QG 1 43 SER H 6.500 . 6.500 4.697 4.697 4.697 . 0 0 "[ ]" 2
540 1 16 PRO HA 1 44 TYR QD 4.900 . 4.900 4.915 4.915 4.915 0.015 1 0 "[ ]" 2
541 1 16 PRO HA 1 44 TYR QE 5.400 . 5.400 5.404 5.404 5.404 0.004 1 0 "[ ]" 2
542 1 17 SER H 1 19 THR H 5.400 . 5.400 4.497 4.497 4.497 . 0 0 "[ ]" 2
543 1 17 SER HA 1 19 THR H 5.400 . 5.400 4.098 4.098 4.098 . 0 0 "[ ]" 2
544 1 17 SER HA 1 40 ILE MG 6.000 . 6.000 4.956 4.956 4.956 . 0 0 "[ ]" 2
545 1 17 SER H 1 42 TYR QD 6.000 . 6.000 4.811 4.811 4.811 . 0 0 "[ ]" 2
546 1 17 SER H 1 42 TYR QE 5.400 . 5.400 4.581 4.581 4.581 . 0 0 "[ ]" 2
547 1 17 SER HA 1 42 TYR QD 4.900 . 4.900 4.872 4.872 4.872 . 0 0 "[ ]" 2
548 1 17 SER HA 1 42 TYR QE 3.200 . 3.200 3.218 3.218 3.218 0.018 1 0 "[ ]" 2
549 1 17 SER QB 1 42 TYR QE 4.900 . 4.900 2.925 2.925 2.925 . 0 0 "[ ]" 2
550 1 19 THR MG 1 22 GLU H 6.000 . 6.000 4.309 4.309 4.309 . 0 0 "[ ]" 2
551 1 19 THR MG 1 31 GLY H 4.900 . 4.900 3.833 3.833 3.833 . 0 0 "[ ]" 2
552 1 19 THR MG 1 31 GLY QA 3.200 . 3.200 1.954 1.954 1.954 . 0 0 "[ ]" 2
553 1 19 THR MG 1 32 VAL H 3.600 . 3.600 3.640 3.640 3.640 0.040 1 0 "[ ]" 2
554 1 19 THR HA 1 33 GLN QE 4.000 . 4.000 4.016 4.016 4.016 0.016 1 0 "[ ]" 2
555 1 19 THR HB 1 33 GLN QE 6.000 . 6.000 3.778 3.778 3.778 . 0 0 "[ ]" 2
556 1 19 THR MG 1 33 GLN QE 3.200 . 3.200 2.013 2.013 2.013 . 0 0 "[ ]" 2
557 1 19 THR H 1 40 ILE MG 5.400 . 5.400 4.565 4.565 4.565 . 0 0 "[ ]" 2
558 1 19 THR H 1 40 ILE MD 5.400 . 5.400 3.728 3.728 3.728 . 0 0 "[ ]" 2
559 1 19 THR MG 1 40 ILE H 6.500 . 6.500 5.708 5.708 5.708 . 0 0 "[ ]" 2
560 1 19 THR MG 1 40 ILE HA 6.000 . 6.000 4.926 4.926 4.926 . 0 0 "[ ]" 2
561 1 19 THR MG 1 40 ILE QG 3.600 . 3.600 2.849 2.849 2.849 . 0 0 "[ ]" 2
562 1 19 THR MG 1 40 ILE MG 4.400 . 4.400 3.862 3.862 3.862 . 0 0 "[ ]" 2
563 1 19 THR MG 1 40 ILE MD 3.200 . 3.200 1.896 1.896 1.896 0.004 1 0 "[ ]" 2
564 1 19 THR MG 1 41 ASP H 6.500 . 6.500 6.487 6.487 6.487 . 0 0 "[ ]" 2
565 1 20 LYS H 1 40 ILE MD 6.000 . 6.000 4.961 4.961 4.961 . 0 0 "[ ]" 2
566 1 21 VAL HA 1 23 TYR H 4.000 . 4.000 3.443 3.443 3.443 . 0 0 "[ ]" 2
567 1 21 VAL HB 1 23 TYR H 4.900 . 4.900 4.925 4.925 4.925 0.025 1 0 "[ ]" 2
568 1 21 VAL MG1 1 23 TYR H 2.900 . 2.900 2.477 2.477 2.477 . 0 0 "[ ]" 2
569 1 21 VAL MG2 1 23 TYR H 4.400 . 4.400 4.267 4.267 4.267 . 0 0 "[ ]" 2
570 1 21 VAL MG1 1 24 THR H 5.400 . 5.400 4.433 4.433 4.433 . 0 0 "[ ]" 2
571 1 21 VAL MG2 1 24 THR H 6.500 . 6.500 6.555 6.555 6.555 0.055 1 0 "[ ]" 2
572 1 21 VAL MG1 1 25 ASP H 6.500 . 6.500 5.197 5.197 5.197 . 0 0 "[ ]" 2
573 1 21 VAL MG2 1 25 ASP H 6.500 . 6.500 6.627 6.627 6.627 0.127 1 0 "[ ]" 2
574 1 21 VAL MG1 1 29 GLN H 5.400 . 5.400 4.713 4.713 4.713 . 0 0 "[ ]" 2
575 1 21 VAL MG2 1 29 GLN H 6.500 . 6.500 4.491 4.491 4.491 . 0 0 "[ ]" 2
576 1 21 VAL MG1 1 29 GLN HA 5.400 . 5.400 2.860 2.860 2.860 . 0 0 "[ ]" 2
577 1 21 VAL MG2 1 29 GLN HA 6.000 . 6.000 3.815 3.815 3.815 . 0 0 "[ ]" 2
578 1 21 VAL MG1 1 29 GLN HB3 6.000 . 6.000 1.875 1.875 1.875 0.025 1 0 "[ ]" 2
579 1 21 VAL MG1 1 29 GLN HB2 4.000 . 4.000 3.343 3.343 3.343 . 0 0 "[ ]" 2
580 1 21 VAL MG2 1 29 GLN HB3 6.000 . 6.000 1.851 1.851 1.851 0.049 1 0 "[ ]" 2
581 1 21 VAL MG2 1 29 GLN HB2 4.400 . 4.400 2.657 2.657 2.657 . 0 0 "[ ]" 2
582 1 21 VAL MG1 1 29 GLN QG 4.000 . 4.000 2.473 2.473 2.473 . 0 0 "[ ]" 2
583 1 21 VAL MG2 1 29 GLN QG 4.400 . 4.400 3.472 3.472 3.472 . 0 0 "[ ]" 2
584 1 21 VAL MG1 1 29 GLN QE 3.600 . 3.600 2.008 2.008 2.008 . 0 0 "[ ]" 2
585 1 21 VAL MG2 1 29 GLN QE 3.200 . 3.200 2.680 2.680 2.680 . 0 0 "[ ]" 2
586 1 21 VAL MG1 1 30 TRP H 4.000 . 4.000 1.899 1.899 1.899 0.001 1 0 "[ ]" 2
587 1 21 VAL MG2 1 30 TRP H 5.400 . 5.400 3.191 3.191 3.191 . 0 0 "[ ]" 2
588 1 21 VAL HA 1 31 GLY H 6.500 . 6.500 4.468 4.468 4.468 . 0 0 "[ ]" 2
589 1 21 VAL HA 1 31 GLY QA 5.400 . 5.400 2.451 2.451 2.451 . 0 0 "[ ]" 2
590 1 21 VAL MG1 1 31 GLY H 6.500 . 6.500 4.677 4.677 4.677 . 0 0 "[ ]" 2
591 1 21 VAL MG2 1 31 GLY H 6.500 . 6.500 4.683 4.683 4.683 . 0 0 "[ ]" 2
592 1 21 VAL HA 1 32 VAL H 6.000 . 6.000 4.560 4.560 4.560 . 0 0 "[ ]" 2
593 1 21 VAL H 1 40 ILE MD 4.400 . 4.400 3.806 3.806 3.806 . 0 0 "[ ]" 2
594 1 21 VAL HA 1 40 ILE MD 3.200 . 3.200 2.416 2.416 2.416 . 0 0 "[ ]" 2
595 1 21 VAL MG1 1 40 ILE HB 6.000 . 6.000 4.371 4.371 4.371 . 0 0 "[ ]" 2
596 1 21 VAL MG2 1 40 ILE HB 6.000 . 6.000 3.144 3.144 3.144 . 0 0 "[ ]" 2
597 1 21 VAL MG1 1 40 ILE QG 6.000 . 6.000 4.392 4.392 4.392 . 0 0 "[ ]" 2
598 1 21 VAL MG2 1 40 ILE QG 6.000 . 6.000 3.395 3.395 3.395 . 0 0 "[ ]" 2
599 1 21 VAL MG1 1 40 ILE MG 4.400 . 4.400 4.495 4.495 4.495 0.095 1 0 "[ ]" 2
600 1 21 VAL MG2 1 40 ILE MG 3.600 . 3.600 2.797 2.797 2.797 . 0 0 "[ ]" 2
601 1 21 VAL MG1 1 40 ILE MD 3.600 . 3.600 3.308 3.308 3.308 . 0 0 "[ ]" 2
602 1 21 VAL MG2 1 40 ILE MD 2.900 . 2.900 1.820 1.820 1.820 0.080 1 0 "[ ]" 2
603 1 22 GLU H 1 30 TRP H 6.500 . 6.500 4.189 4.189 4.189 . 0 0 "[ ]" 2
604 1 22 GLU H 1 30 TRP HB3 6.500 . 6.500 5.221 5.221 5.221 . 0 0 "[ ]" 2
605 1 22 GLU H 1 30 TRP HB2 6.500 . 6.500 4.124 4.124 4.124 . 0 0 "[ ]" 2
606 1 22 GLU H 1 31 GLY QA 4.400 . 4.400 1.978 1.978 1.978 . 0 0 "[ ]" 2
607 1 22 GLU H 1 32 VAL H 6.000 . 6.000 3.453 3.453 3.453 . 0 0 "[ ]" 2
608 1 22 GLU H 1 32 VAL MG1 6.500 . 6.500 6.010 6.010 6.010 . 0 0 "[ ]" 2
609 1 22 GLU H 1 32 VAL MG2 6.000 . 6.000 3.974 3.974 3.974 . 0 0 "[ ]" 2
610 1 22 GLU HB3 1 32 VAL MG1 6.000 . 6.000 4.748 4.748 4.748 . 0 0 "[ ]" 2
611 1 22 GLU HB3 1 32 VAL MG2 6.000 . 6.000 3.153 3.153 3.153 . 0 0 "[ ]" 2
612 1 22 GLU HB2 1 32 VAL MG1 5.400 . 5.400 4.325 4.325 4.325 . 0 0 "[ ]" 2
613 1 22 GLU HB2 1 32 VAL MG2 4.900 . 4.900 1.881 1.881 1.881 0.019 1 0 "[ ]" 2
614 1 22 GLU QG 1 32 VAL MG1 4.400 . 4.400 3.475 3.475 3.475 . 0 0 "[ ]" 2
615 1 22 GLU QG 1 32 VAL MG2 3.200 . 3.200 2.663 2.663 2.663 . 0 0 "[ ]" 2
616 1 22 GLU H 1 37 TRP HE3 6.500 . 6.500 5.375 5.375 5.375 . 0 0 "[ ]" 2
617 1 22 GLU H 1 37 TRP HZ2 6.000 . 6.000 6.125 6.125 6.125 0.125 1 0 "[ ]" 2
618 1 22 GLU H 1 37 TRP HH2 6.500 . 6.500 3.674 3.674 3.674 . 0 0 "[ ]" 2
619 1 22 GLU HB3 1 37 TRP HZ3 4.900 . 4.900 4.520 4.520 4.520 . 0 0 "[ ]" 2
620 1 22 GLU HB2 1 37 TRP HZ3 3.600 . 3.600 2.788 2.788 2.788 . 0 0 "[ ]" 2
621 1 22 GLU HB3 1 37 TRP HH2 4.400 . 4.400 3.264 3.264 3.264 . 0 0 "[ ]" 2
622 1 22 GLU HB2 1 37 TRP HH2 4.400 . 4.400 1.839 1.839 1.839 0.061 1 0 "[ ]" 2
623 1 22 GLU QG 1 37 TRP HZ3 3.600 . 3.600 3.185 3.185 3.185 . 0 0 "[ ]" 2
624 1 22 GLU QG 1 37 TRP HH2 3.600 . 3.600 3.641 3.641 3.641 0.041 1 0 "[ ]" 2
625 1 22 GLU H 1 40 ILE MD 4.400 . 4.400 3.890 3.890 3.890 . 0 0 "[ ]" 2
626 1 23 TYR QD 1 24 THR H 4.000 . 4.000 3.081 3.081 3.081 . 0 0 "[ ]" 2
627 1 23 TYR QE 1 24 THR H 6.000 . 6.000 3.975 3.975 3.975 . 0 0 "[ ]" 2
628 1 23 TYR QD 1 25 ASP H 6.000 . 6.000 4.338 4.338 4.338 . 0 0 "[ ]" 2
629 1 23 TYR QD 1 25 ASP HA 6.000 . 6.000 5.793 5.793 5.793 . 0 0 "[ ]" 2
630 1 23 TYR QE 1 25 ASP H 6.500 . 6.500 5.164 5.164 5.164 . 0 0 "[ ]" 2
631 1 23 TYR QE 1 25 ASP HA 5.400 . 5.400 5.492 5.492 5.492 0.092 1 0 "[ ]" 2
632 1 23 TYR QE 1 25 ASP HB3 4.900 . 4.900 4.175 4.175 4.175 . 0 0 "[ ]" 2
633 1 23 TYR QE 1 25 ASP HB2 4.400 . 4.400 3.138 3.138 3.138 . 0 0 "[ ]" 2
634 1 23 TYR QE 1 27 SER H 6.500 . 6.500 5.376 5.376 5.376 . 0 0 "[ ]" 2
635 1 23 TYR H 1 30 TRP H 4.000 . 4.000 3.033 3.033 3.033 . 0 0 "[ ]" 2
636 1 23 TYR H 1 30 TRP HA 6.500 . 6.500 4.719 4.719 4.719 . 0 0 "[ ]" 2
637 1 23 TYR H 1 30 TRP HB3 4.900 . 4.900 4.495 4.495 4.495 . 0 0 "[ ]" 2
638 1 23 TYR H 1 30 TRP HB2 5.400 . 5.400 2.962 2.962 2.962 . 0 0 "[ ]" 2
639 1 23 TYR HB2 1 30 TRP H 6.500 . 6.500 3.656 3.656 3.656 . 0 0 "[ ]" 2
640 1 23 TYR QD 1 30 TRP H 6.000 . 6.000 4.140 4.140 4.140 . 0 0 "[ ]" 2
641 1 23 TYR QD 1 30 TRP HB3 4.400 . 4.400 3.962 3.962 3.962 . 0 0 "[ ]" 2
642 1 23 TYR QD 1 30 TRP HB2 4.900 . 4.900 3.220 3.220 3.220 . 0 0 "[ ]" 2
643 1 23 TYR QD 1 30 TRP HD1 4.400 . 4.400 2.966 2.966 2.966 . 0 0 "[ ]" 2
644 1 23 TYR QD 1 30 TRP HE1 4.400 . 4.400 2.806 2.806 2.806 . 0 0 "[ ]" 2
645 1 23 TYR QD 1 30 TRP HH2 4.400 . 4.400 4.746 4.746 4.746 0.346 1 0 "[ ]" 2
646 1 23 TYR QE 1 30 TRP H 6.500 . 6.500 6.238 6.238 6.238 . 0 0 "[ ]" 2
647 1 23 TYR QE 1 30 TRP HD1 4.900 . 4.900 5.082 5.082 5.082 0.182 1 0 "[ ]" 2
648 1 23 TYR QE 1 30 TRP HE1 4.900 . 4.900 3.953 3.953 3.953 . 0 0 "[ ]" 2
649 1 23 TYR H 1 31 GLY H 6.500 . 6.500 4.344 4.344 4.344 . 0 0 "[ ]" 2
650 1 23 TYR H 1 31 GLY QA 6.000 . 6.000 3.272 3.272 3.272 . 0 0 "[ ]" 2
651 1 23 TYR H 1 32 VAL MG1 6.500 . 6.500 6.519 6.519 6.519 0.019 1 0 "[ ]" 2
652 1 23 TYR H 1 32 VAL MG2 6.500 . 6.500 4.049 4.049 4.049 . 0 0 "[ ]" 2
653 1 23 TYR QE 1 32 VAL MG2 5.400 . 5.400 5.516 5.516 5.516 0.116 1 0 "[ ]" 2
654 1 23 TYR H 1 37 TRP HZ3 4.900 . 4.900 2.783 2.783 2.783 . 0 0 "[ ]" 2
655 1 23 TYR H 1 37 TRP HH2 6.000 . 6.000 2.860 2.860 2.860 . 0 0 "[ ]" 2
656 1 23 TYR HB3 1 37 TRP HZ3 4.400 . 4.400 3.796 3.796 3.796 . 0 0 "[ ]" 2
657 1 23 TYR HB2 1 37 TRP HZ3 4.400 . 4.400 2.365 2.365 2.365 . 0 0 "[ ]" 2
658 1 23 TYR HB3 1 37 TRP HH2 4.400 . 4.400 4.111 4.111 4.111 . 0 0 "[ ]" 2
659 1 23 TYR HB2 1 37 TRP HH2 4.400 . 4.400 2.566 2.566 2.566 . 0 0 "[ ]" 2
660 1 23 TYR QD 1 37 TRP HH2 4.900 . 4.900 2.767 2.767 2.767 . 0 0 "[ ]" 2
661 1 23 TYR QD 1 37 TRP HZ2 4.900 . 4.900 2.081 2.081 2.081 . 0 0 "[ ]" 2
662 1 23 TYR QE 1 37 TRP HH2 4.900 . 4.900 4.946 4.946 4.946 0.046 1 0 "[ ]" 2
663 1 23 TYR QE 1 37 TRP HZ2 5.400 . 5.400 3.222 3.222 3.222 . 0 0 "[ ]" 2
664 1 23 TYR H 1 40 ILE MD 5.400 . 5.400 4.634 4.634 4.634 . 0 0 "[ ]" 2
665 1 24 THR MG 1 27 SER H 6.000 . 6.000 5.813 5.813 5.813 . 0 0 "[ ]" 2
666 1 24 THR HA 1 28 GLY H 6.500 . 6.500 5.089 5.089 5.089 . 0 0 "[ ]" 2
667 1 24 THR MG 1 28 GLY H 4.900 . 4.900 4.890 4.890 4.890 . 0 0 "[ ]" 2
668 1 24 THR MG 1 28 GLY QA 4.400 . 4.400 4.423 4.423 4.423 0.023 1 0 "[ ]" 2
669 1 24 THR HA 1 29 GLN HA 5.400 . 5.400 2.188 2.188 2.188 . 0 0 "[ ]" 2
670 1 24 THR MG 1 29 GLN H 4.900 . 4.900 4.926 4.926 4.926 0.026 1 0 "[ ]" 2
671 1 24 THR MG 1 29 GLN HB3 5.400 . 5.400 3.942 3.942 3.942 . 0 0 "[ ]" 2
672 1 24 THR MG 1 29 GLN HB2 5.400 . 5.400 4.524 4.524 4.524 . 0 0 "[ ]" 2
673 1 24 THR MG 1 29 GLN QG 4.400 . 4.400 1.983 1.983 1.983 . 0 0 "[ ]" 2
674 1 24 THR MG 1 29 GLN QE 3.600 . 3.600 3.004 3.004 3.004 . 0 0 "[ ]" 2
675 1 24 THR H 1 30 TRP HD1 6.500 . 6.500 3.925 3.925 3.925 . 0 0 "[ ]" 2
676 1 24 THR HA 1 30 TRP H 4.400 . 4.400 3.368 3.368 3.368 . 0 0 "[ ]" 2
677 1 24 THR HA 1 30 TRP HD1 2.900 . 2.900 2.966 2.966 2.966 0.066 1 0 "[ ]" 2
678 1 24 THR HA 1 30 TRP HE1 4.900 . 4.900 4.051 4.051 4.051 . 0 0 "[ ]" 2
679 1 24 THR HB 1 30 TRP H 6.500 . 6.500 5.788 5.788 5.788 . 0 0 "[ ]" 2
680 1 24 THR MG 1 30 TRP H 5.400 . 5.400 4.421 4.421 4.421 . 0 0 "[ ]" 2
681 1 24 THR MG 1 30 TRP HE1 6.000 . 6.000 5.222 5.222 5.222 . 0 0 "[ ]" 2
682 1 25 ASP H 1 27 SER H 5.400 . 5.400 3.521 3.521 3.521 . 0 0 "[ ]" 2
683 1 25 ASP HA 1 27 SER H 5.400 . 5.400 3.976 3.976 3.976 . 0 0 "[ ]" 2
684 1 25 ASP HB3 1 27 SER H 4.400 . 4.400 2.761 2.761 2.761 . 0 0 "[ ]" 2
685 1 25 ASP HB2 1 27 SER H 5.400 . 5.400 2.671 2.671 2.671 . 0 0 "[ ]" 2
686 1 25 ASP H 1 28 GLY H 3.600 . 3.600 3.342 3.342 3.342 . 0 0 "[ ]" 2
687 1 25 ASP HA 1 28 GLY H 6.500 . 6.500 4.820 4.820 4.820 . 0 0 "[ ]" 2
688 1 25 ASP H 1 29 GLN HA 4.900 . 4.900 3.330 3.330 3.330 . 0 0 "[ ]" 2
689 1 25 ASP H 1 29 GLN HB3 6.500 . 6.500 5.834 5.834 5.834 . 0 0 "[ ]" 2
690 1 25 ASP H 1 29 GLN HB2 6.000 . 6.000 6.051 6.051 6.051 0.051 1 0 "[ ]" 2
691 1 25 ASP H 1 29 GLN QG 6.500 . 6.500 4.178 4.178 4.178 . 0 0 "[ ]" 2
692 1 25 ASP H 1 30 TRP HD1 3.600 . 3.600 3.408 3.408 3.408 . 0 0 "[ ]" 2
693 1 25 ASP H 1 30 TRP HE1 4.900 . 4.900 2.900 2.900 2.900 . 0 0 "[ ]" 2
694 1 26 ALA H 1 28 GLY H 4.400 . 4.400 4.287 4.287 4.287 . 0 0 "[ ]" 2
695 1 26 ALA HA 1 28 GLY H 4.900 . 4.900 3.312 3.312 3.312 . 0 0 "[ ]" 2
696 1 26 ALA MB 1 28 GLY H 4.900 . 4.900 4.239 4.239 4.239 . 0 0 "[ ]" 2
697 1 27 SER H 1 30 TRP HE1 4.400 . 4.400 3.291 3.291 3.291 . 0 0 "[ ]" 2
698 1 27 SER HA 1 30 TRP HE1 4.400 . 4.400 4.584 4.584 4.584 0.184 1 0 "[ ]" 2
699 1 27 SER HB3 1 30 TRP HE1 4.400 . 4.400 3.640 3.640 3.640 . 0 0 "[ ]" 2
700 1 27 SER HB2 1 30 TRP HE1 3.600 . 3.600 1.905 1.905 1.905 . 0 0 "[ ]" 2
701 1 28 GLY H 1 29 GLN HA 6.000 . 6.000 4.991 4.991 4.991 . 0 0 "[ ]" 2
702 1 28 GLY H 1 30 TRP HD1 6.000 . 6.000 5.193 5.193 5.193 . 0 0 "[ ]" 2
703 1 28 GLY H 1 30 TRP HE1 4.000 . 4.000 3.794 3.794 3.794 . 0 0 "[ ]" 2
704 1 28 GLY QA 1 30 TRP HE1 4.900 . 4.900 4.364 4.364 4.364 . 0 0 "[ ]" 2
705 1 29 GLN H 1 30 TRP HE1 6.000 . 6.000 4.620 4.620 4.620 . 0 0 "[ ]" 2
706 1 29 GLN HA 1 30 TRP HD1 3.600 . 3.600 2.220 2.220 2.220 . 0 0 "[ ]" 2
707 1 29 GLN H 1 40 ILE H 5.400 . 5.400 4.445 4.445 4.445 . 0 0 "[ ]" 2
708 1 29 GLN H 1 40 ILE HB 4.900 . 4.900 3.803 3.803 3.803 . 0 0 "[ ]" 2
709 1 29 GLN H 1 40 ILE MG 6.000 . 6.000 4.311 4.311 4.311 . 0 0 "[ ]" 2
710 1 29 GLN H 1 40 ILE MD 5.400 . 5.400 5.184 5.184 5.184 . 0 0 "[ ]" 2
711 1 29 GLN HB3 1 40 ILE H 6.000 . 6.000 5.700 5.700 5.700 . 0 0 "[ ]" 2
712 1 29 GLN HB2 1 40 ILE H 6.000 . 6.000 5.372 5.372 5.372 . 0 0 "[ ]" 2
713 1 29 GLN HB3 1 40 ILE HB 4.000 . 4.000 4.004 4.004 4.004 0.004 1 0 "[ ]" 2
714 1 29 GLN HB2 1 40 ILE HB 3.600 . 3.600 3.607 3.607 3.607 0.007 1 0 "[ ]" 2
715 1 29 GLN HB3 1 40 ILE MD 4.000 . 4.000 3.621 3.621 3.621 . 0 0 "[ ]" 2
716 1 29 GLN HB2 1 40 ILE MD 4.000 . 4.000 3.923 3.923 3.923 . 0 0 "[ ]" 2
717 1 29 GLN QG 1 40 ILE MD 5.400 . 5.400 5.196 5.196 5.196 . 0 0 "[ ]" 2
718 1 29 GLN QG 1 40 ILE H 6.500 . 6.500 6.523 6.523 6.523 0.023 1 0 "[ ]" 2
719 1 29 GLN QE 1 40 ILE MG 5.400 . 5.400 5.282 5.282 5.282 . 0 0 "[ ]" 2
720 1 29 GLN QE 1 40 ILE MD 5.400 . 5.400 4.957 4.957 4.957 . 0 0 "[ ]" 2
721 1 30 TRP HE3 1 31 GLY H 4.900 . 4.900 4.218 4.218 4.218 . 0 0 "[ ]" 2
722 1 30 TRP HA 1 37 TRP HE3 5.400 . 5.400 5.099 5.099 5.099 . 0 0 "[ ]" 2
723 1 30 TRP HB3 1 37 TRP HE3 3.600 . 3.600 2.998 2.998 2.998 . 0 0 "[ ]" 2
724 1 30 TRP HB2 1 37 TRP HE3 4.400 . 4.400 3.189 3.189 3.189 . 0 0 "[ ]" 2
725 1 30 TRP HZ3 1 37 TRP HB3 4.900 . 4.900 2.948 2.948 2.948 . 0 0 "[ ]" 2
726 1 30 TRP HZ3 1 37 TRP HB2 5.400 . 5.400 4.286 4.286 4.286 . 0 0 "[ ]" 2
727 1 30 TRP HA 1 38 CYS H 6.000 . 6.000 5.001 5.001 5.001 . 0 0 "[ ]" 2
728 1 30 TRP HB3 1 38 CYS H 5.400 . 5.400 3.134 3.134 3.134 . 0 0 "[ ]" 2
729 1 30 TRP HB2 1 38 CYS H 6.500 . 6.500 4.239 4.239 4.239 . 0 0 "[ ]" 2
730 1 30 TRP HE3 1 38 CYS H 4.000 . 4.000 3.126 3.126 3.126 . 0 0 "[ ]" 2
731 1 30 TRP HZ3 1 38 CYS H 6.500 . 6.500 4.986 4.986 4.986 . 0 0 "[ ]" 2
732 1 30 TRP HZ3 1 38 CYS HA 4.900 . 4.900 4.763 4.763 4.763 . 0 0 "[ ]" 2
733 1 30 TRP HA 1 39 GLY QA 4.000 . 4.000 3.273 3.273 3.273 . 0 0 "[ ]" 2
734 1 30 TRP HE3 1 39 GLY QA 4.400 . 4.400 3.289 3.289 3.289 . 0 0 "[ ]" 2
735 1 30 TRP HZ3 1 39 GLY H 5.400 . 5.400 4.938 4.938 4.938 . 0 0 "[ ]" 2
736 1 30 TRP HZ3 1 39 GLY QA 5.400 . 5.400 4.260 4.260 4.260 . 0 0 "[ ]" 2
737 1 30 TRP H 1 40 ILE HB 6.500 . 6.500 4.280 4.280 4.280 . 0 0 "[ ]" 2
738 1 30 TRP H 1 40 ILE QG 6.000 . 6.000 4.430 4.430 4.430 . 0 0 "[ ]" 2
739 1 30 TRP H 1 40 ILE MD 5.400 . 5.400 4.094 4.094 4.094 . 0 0 "[ ]" 2
740 1 30 TRP HA 1 40 ILE H 4.000 . 4.000 2.180 2.180 2.180 . 0 0 "[ ]" 2
741 1 30 TRP HA 1 40 ILE QG 4.400 . 4.400 2.018 2.018 2.018 . 0 0 "[ ]" 2
742 1 30 TRP HA 1 40 ILE MD 5.400 . 5.400 3.143 3.143 3.143 . 0 0 "[ ]" 2
743 1 30 TRP HB3 1 40 ILE H 5.400 . 5.400 3.660 3.660 3.660 . 0 0 "[ ]" 2
744 1 30 TRP HB2 1 40 ILE H 6.500 . 6.500 4.841 4.841 4.841 . 0 0 "[ ]" 2
745 1 31 GLY H 1 37 TRP HE3 4.900 . 4.900 3.183 3.183 3.183 . 0 0 "[ ]" 2
746 1 31 GLY H 1 37 TRP HZ3 6.000 . 6.000 3.133 3.133 3.133 . 0 0 "[ ]" 2
747 1 31 GLY H 1 38 CYS H 4.000 . 4.000 3.098 3.098 3.098 . 0 0 "[ ]" 2
748 1 31 GLY H 1 39 GLY QA 5.400 . 5.400 4.293 4.293 4.293 . 0 0 "[ ]" 2
749 1 31 GLY H 1 40 ILE H 5.400 . 5.400 4.137 4.137 4.137 . 0 0 "[ ]" 2
750 1 31 GLY H 1 40 ILE HB 6.500 . 6.500 4.596 4.596 4.596 . 0 0 "[ ]" 2
751 1 31 GLY H 1 40 ILE QG 4.000 . 4.000 2.562 2.562 2.562 . 0 0 "[ ]" 2
752 1 31 GLY H 1 40 ILE MD 4.400 . 4.400 3.340 3.340 3.340 . 0 0 "[ ]" 2
753 1 31 GLY QA 1 40 ILE MD 4.400 . 4.400 2.443 2.443 2.443 . 0 0 "[ ]" 2
754 1 32 VAL MG1 1 35 GLY H 3.600 . 3.600 2.754 2.754 2.754 . 0 0 "[ ]" 2
755 1 32 VAL MG2 1 35 GLY H 6.000 . 6.000 5.112 5.112 5.112 . 0 0 "[ ]" 2
756 1 32 VAL MG1 1 35 GLY QA 4.000 . 4.000 2.788 2.788 2.788 . 0 0 "[ ]" 2
757 1 32 VAL MG2 1 35 GLY QA 6.000 . 6.000 4.443 4.443 4.443 . 0 0 "[ ]" 2
758 1 32 VAL HA 1 36 GLN H 5.400 . 5.400 4.217 4.217 4.217 . 0 0 "[ ]" 2
759 1 32 VAL HB 1 36 GLN H 6.000 . 6.000 6.020 6.020 6.020 0.020 1 0 "[ ]" 2
760 1 32 VAL MG1 1 36 GLN H 3.600 . 3.600 3.097 3.097 3.097 . 0 0 "[ ]" 2
761 1 32 VAL MG2 1 36 GLN H 6.000 . 6.000 4.649 4.649 4.649 . 0 0 "[ ]" 2
762 1 32 VAL HA 1 37 TRP HA 4.400 . 4.400 3.204 3.204 3.204 . 0 0 "[ ]" 2
763 1 32 VAL HB 1 37 TRP HE3 5.400 . 5.400 5.274 5.274 5.274 . 0 0 "[ ]" 2
764 1 32 VAL MG1 1 37 TRP H 5.400 . 5.400 5.286 5.286 5.286 . 0 0 "[ ]" 2
765 1 32 VAL MG2 1 37 TRP H 5.400 . 5.400 4.769 4.769 4.769 . 0 0 "[ ]" 2
766 1 32 VAL MG1 1 37 TRP HA 4.900 . 4.900 4.440 4.440 4.440 . 0 0 "[ ]" 2
767 1 32 VAL MG2 1 37 TRP HA 3.600 . 3.600 2.988 2.988 2.988 . 0 0 "[ ]" 2
768 1 32 VAL MG1 1 37 TRP HE1 6.500 . 6.500 5.883 5.883 5.883 . 0 0 "[ ]" 2
769 1 32 VAL MG2 1 37 TRP HE1 4.400 . 4.400 4.244 4.244 4.244 . 0 0 "[ ]" 2
770 1 32 VAL MG1 1 37 TRP HE3 4.900 . 4.900 4.810 4.810 4.810 . 0 0 "[ ]" 2
771 1 32 VAL MG2 1 37 TRP HE3 3.600 . 3.600 2.699 2.699 2.699 . 0 0 "[ ]" 2
772 1 32 VAL MG1 1 37 TRP HZ3 6.000 . 6.000 4.676 4.676 4.676 . 0 0 "[ ]" 2
773 1 32 VAL MG2 1 37 TRP HZ3 4.400 . 4.400 2.293 2.293 2.293 . 0 0 "[ ]" 2
774 1 32 VAL MG1 1 37 TRP HH2 5.400 . 5.400 4.892 4.892 4.892 . 0 0 "[ ]" 2
775 1 32 VAL MG2 1 37 TRP HH2 4.400 . 4.400 2.212 2.212 2.212 . 0 0 "[ ]" 2
776 1 32 VAL HA 1 38 CYS H 4.000 . 4.000 3.832 3.832 3.832 . 0 0 "[ ]" 2
777 1 32 VAL HB 1 38 CYS H 6.500 . 6.500 6.505 6.505 6.505 0.005 1 0 "[ ]" 2
778 1 32 VAL MG1 1 38 CYS H 6.000 . 6.000 5.576 5.576 5.576 . 0 0 "[ ]" 2
779 1 32 VAL MG2 1 38 CYS H 4.400 . 4.400 4.120 4.120 4.120 . 0 0 "[ ]" 2
780 1 33 GLN H 1 35 GLY H 5.400 . 5.400 3.356 3.356 3.356 . 0 0 "[ ]" 2
781 1 33 GLN QB 1 35 GLY H 6.000 . 6.000 4.371 4.371 4.371 . 0 0 "[ ]" 2
782 1 33 GLN H 1 36 GLN H 3.600 . 3.600 2.685 2.685 2.685 . 0 0 "[ ]" 2
783 1 33 GLN H 1 36 GLN HB2 6.500 . 6.500 5.386 5.386 5.386 . 0 0 "[ ]" 2
784 1 33 GLN H 1 37 TRP HA 4.900 . 4.900 4.258 4.258 4.258 . 0 0 "[ ]" 2
785 1 34 ASN HA 1 36 GLN H 6.000 . 6.000 4.712 4.712 4.712 . 0 0 "[ ]" 2
786 1 34 ASN QB 1 36 GLN H 6.000 . 6.000 3.485 3.485 3.485 . 0 0 "[ ]" 2
787 1 37 TRP HE3 1 38 CYS H 3.600 . 3.600 2.012 2.012 2.012 . 0 0 "[ ]" 2
788 1 37 TRP HZ3 1 38 CYS H 6.000 . 6.000 4.097 4.097 4.097 . 0 0 "[ ]" 2
789 1 40 ILE MG 1 42 TYR H 4.900 . 4.900 4.180 4.180 4.180 . 0 0 "[ ]" 2
790 1 41 ASP HA 1 42 TYR QD 5.400 . 5.400 4.733 4.733 4.733 . 0 0 "[ ]" 2
791 1 41 ASP HA 1 43 SER H 4.900 . 4.900 3.775 3.775 3.775 . 0 0 "[ ]" 2
792 1 41 ASP HB3 1 43 SER H 5.400 . 5.400 3.861 3.861 3.861 . 0 0 "[ ]" 2
793 1 41 ASP HB2 1 43 SER H 6.000 . 6.000 4.356 4.356 4.356 . 0 0 "[ ]" 2
794 1 41 ASP H 1 44 TYR H 6.500 . 6.500 4.230 4.230 4.230 . 0 0 "[ ]" 2
795 1 41 ASP HA 1 44 TYR H 6.500 . 6.500 4.203 4.203 4.203 . 0 0 "[ ]" 2
796 1 42 TYR QD 1 43 SER H 6.500 . 6.500 4.708 4.708 4.708 . 0 0 "[ ]" 2
797 1 42 TYR H 1 44 TYR H 5.400 . 5.400 3.856 3.856 3.856 . 0 0 "[ ]" 2
798 1 42 TYR HA 1 44 TYR H 4.400 . 4.400 3.919 3.919 3.919 . 0 0 "[ ]" 2
799 1 44 TYR QD 1 45 GLY H 4.400 . 4.400 2.705 2.705 2.705 . 0 0 "[ ]" 2
800 1 44 TYR QD 1 45 GLY QA 4.400 . 4.400 3.197 3.197 3.197 . 0 0 "[ ]" 2
801 1 44 TYR QE 1 45 GLY H 5.400 . 5.400 3.464 3.464 3.464 . 0 0 "[ ]" 2
802 1 44 TYR QE 1 45 GLY QA 4.900 . 4.900 3.241 3.241 3.241 . 0 0 "[ ]" 2
803 1 44 TYR HA 1 46 GLN H 4.400 . 4.400 3.278 3.278 3.278 . 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 1
_Distance_constraint_stats_list.Viol_total 0.052
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0282
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0130
_Distance_constraint_stats_list.Viol_average_violations_only 0.0519
_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 0.052 0.052 1 0 "[ ]"
1 3 CYS 0.052 0.052 1 0 "[ ]"
1 4 TRP 0.000 0.000 . 0 "[ ]"
1 5 ALA 0.000 0.000 . 0 "[ ]"
1 6 GLN 0.052 0.052 1 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 2.552 2.552 2.552 0.052 1 0 "[ ]" 3
2 1 2 SER O 1 6 GLN N 3.300 2.500 3.500 3.412 3.412 3.412 . 0 0 "[ ]" 3
3 1 4 TRP O 1 8 GLN H 2.300 . 2.500 2.079 2.079 2.079 . 0 0 "[ ]" 3
4 1 4 TRP O 1 8 GLN N 3.300 2.500 3.500 2.858 2.858 2.858 . 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 4
_Distance_constraint_stats_list.Viol_total 0.116
_Distance_constraint_stats_list.Viol_max 0.051
_Distance_constraint_stats_list.Viol_rms 0.0125
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0048
_Distance_constraint_stats_list.Viol_average_violations_only 0.0290
_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 0.027 0.027 1 0 "[ ]"
1 19 THR 0.027 0.027 1 0 "[ ]"
1 23 TYR 0.021 0.021 1 0 "[ ]"
1 25 ASP 0.017 0.017 1 0 "[ ]"
1 27 SER 0.017 0.017 1 0 "[ ]"
1 28 GLY 0.000 0.000 . 0 "[ ]"
1 30 TRP 0.021 0.021 1 0 "[ ]"
1 31 GLY 0.051 0.051 1 0 "[ ]"
1 33 GLN 0.000 0.000 . 0 "[ ]"
1 36 GLN 0.000 0.000 . 0 "[ ]"
1 38 CYS 0.051 0.051 1 0 "[ ]"
1 39 GLY 0.000 0.000 . 0 "[ ]"
1 41 ASP 0.000 0.000 . 0 "[ ]"
1 44 TYR 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 23 TYR H 1 30 TRP O 2.300 . 2.500 2.521 2.521 2.521 0.021 1 0 "[ ]" 4
2 1 23 TYR N 1 30 TRP O 3.300 2.500 3.500 3.474 3.474 3.474 . 0 0 "[ ]" 4
3 1 25 ASP O 1 27 SER H 2.300 . 2.500 2.517 2.517 2.517 0.017 1 0 "[ ]" 4
4 1 25 ASP O 1 27 SER N 3.300 2.500 3.500 2.793 2.793 2.793 . 0 0 "[ ]" 4
5 1 25 ASP O 1 28 GLY H 2.300 . 2.500 1.945 1.945 1.945 . 0 0 "[ ]" 4
6 1 25 ASP O 1 28 GLY N 3.300 2.500 3.500 2.836 2.836 2.836 . 0 0 "[ ]" 4
7 1 25 ASP H 1 28 GLY O 2.300 . 2.500 2.174 2.174 2.174 . 0 0 "[ ]" 4
8 1 25 ASP N 1 28 GLY O 3.300 2.500 3.500 3.068 3.068 3.068 . 0 0 "[ ]" 4
9 1 33 GLN O 1 36 GLN H 2.300 . 2.500 2.159 2.159 2.159 . 0 0 "[ ]" 4
10 1 33 GLN O 1 36 GLN N 3.300 2.500 3.500 3.046 3.046 3.046 . 0 0 "[ ]" 4
11 1 33 GLN H 1 36 GLN O 2.300 . 2.500 2.444 2.444 2.444 . 0 0 "[ ]" 4
12 1 33 GLN N 1 36 GLN O 3.300 2.500 3.500 3.417 3.417 3.417 . 0 0 "[ ]" 4
13 1 31 GLY O 1 38 CYS H 2.300 . 2.500 2.551 2.551 2.551 0.051 1 0 "[ ]" 4
14 1 31 GLY O 1 38 CYS N 3.300 2.500 3.500 3.389 3.389 3.389 . 0 0 "[ ]" 4
15 1 31 GLY H 1 38 CYS O 2.300 . 2.500 2.480 2.480 2.480 . 0 0 "[ ]" 4
16 1 31 GLY N 1 38 CYS O 3.300 2.500 3.500 3.420 3.420 3.420 . 0 0 "[ ]" 4
17 1 41 ASP O 1 44 TYR H 2.300 . 2.500 2.388 2.388 2.388 . 0 0 "[ ]" 4
18 1 41 ASP O 1 44 TYR N 3.300 2.500 3.500 3.191 3.191 3.191 . 0 0 "[ ]" 4
19 1 16 PRO O 1 19 THR H 2.300 . 2.500 2.527 2.527 2.527 0.027 1 0 "[ ]" 4
20 1 16 PRO O 1 19 THR N 3.300 2.500 3.500 3.499 3.499 3.499 . 0 0 "[ ]" 4
21 1 13 CYS H 1 39 GLY O 2.300 . 2.500 2.092 2.092 2.092 . 0 0 "[ ]" 4
22 1 13 CYS N 1 39 GLY O 3.300 2.500 3.500 2.996 2.996 2.996 . 0 0 "[ ]" 4
23 1 11 ASN O 1 39 GLY H 2.300 . 2.500 1.957 1.957 1.957 . 0 0 "[ ]" 4
24 1 11 ASN O 1 39 GLY N 3.300 2.500 3.500 2.888 2.888 2.888 . 0 0 "[ ]" 4
stop_
save_
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