NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
490816 |
2kqq   |
16663 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kqq
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 605
_Distance_constraint_stats_list.Viol_count 665
_Distance_constraint_stats_list.Viol_total 809.046
_Distance_constraint_stats_list.Viol_max 0.732
_Distance_constraint_stats_list.Viol_rms 0.0235
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0608
_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 2 ILE 0.487 0.050 5 0 "[ . 1 . 2]"
1 3 VAL 1.319 0.308 12 0 "[ . 1 . 2]"
1 4 GLU 0.090 0.045 5 0 "[ . 1 . 2]"
1 5 GLN 1.756 0.354 6 0 "[ . 1 . 2]"
1 6 CYS 1.333 0.103 14 0 "[ . 1 . 2]"
1 7 CYS 3.415 0.308 12 0 "[ . 1 . 2]"
1 8 THR 0.161 0.046 15 0 "[ . 1 . 2]"
1 9 SER 0.186 0.099 4 0 "[ . 1 . 2]"
1 10 ILE 1.075 0.094 4 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 1.471 0.085 13 0 "[ . 1 . 2]"
1 13 LEU 1.428 0.085 13 0 "[ . 1 . 2]"
1 14 TYR 1.552 0.139 2 0 "[ . 1 . 2]"
1 15 GLN 0.208 0.048 2 0 "[ . 1 . 2]"
1 16 LEU 0.458 0.053 17 0 "[ . 1 . 2]"
1 17 GLU 3.026 0.139 2 0 "[ . 1 . 2]"
1 18 ASN 0.468 0.053 17 0 "[ . 1 . 2]"
1 19 TYR 0.469 0.046 13 0 "[ . 1 . 2]"
1 20 CYS 0.833 0.064 20 0 "[ . 1 . 2]"
1 21 ASN 0.152 0.022 2 0 "[ . 1 . 2]"
2 1 PHE 0.237 0.066 6 0 "[ . 1 . 2]"
2 2 VAL 0.498 0.064 20 0 "[ . 1 . 2]"
2 3 ASN 0.669 0.094 4 0 "[ . 1 . 2]"
2 4 GLN 0.015 0.015 6 0 "[ . 1 . 2]"
2 5 HIS 3.282 0.292 3 0 "[ . 1 . 2]"
2 6 LEU 6.755 0.292 3 0 "[ . 1 . 2]"
2 7 CYS 1.683 0.125 3 0 "[ . 1 . 2]"
2 8 DAL 5.381 0.732 9 7 "[ - .* +1* *. ** 2]"
2 9 SER 6.939 0.732 9 7 "[ - .* +1* *. ** 2]"
2 10 ASP 2.878 0.119 7 0 "[ . 1 . 2]"
2 11 LEU 3.966 0.125 3 0 "[ . 1 . 2]"
2 12 VAL 2.268 0.105 13 0 "[ . 1 . 2]"
2 13 GLU 0.454 0.052 18 0 "[ . 1 . 2]"
2 14 ALA 5.255 0.268 10 0 "[ . 1 . 2]"
2 15 LEU 3.716 0.098 13 0 "[ . 1 . 2]"
2 16 TYR 0.767 0.069 12 0 "[ . 1 . 2]"
2 17 LEU 0.092 0.036 7 0 "[ . 1 . 2]"
2 18 VAL 2.262 0.137 2 0 "[ . 1 . 2]"
2 19 CYS 0.801 0.074 7 0 "[ . 1 . 2]"
2 20 GLY 0.043 0.027 7 0 "[ . 1 . 2]"
2 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 22 ARG 1.123 0.057 7 0 "[ . 1 . 2]"
2 23 GLY 1.123 0.057 7 0 "[ . 1 . 2]"
2 24 PHE 3.335 0.180 16 0 "[ . 1 . 2]"
2 25 PHE 2.062 0.180 16 0 "[ . 1 . 2]"
2 26 TYR 0.225 0.052 6 0 "[ . 1 . 2]"
2 27 THR 0.074 0.074 1 0 "[ . 1 . 2]"
2 28 LYS 1.080 0.136 14 0 "[ . 1 . 2]"
2 29 PRO 1.005 0.136 14 0 "[ . 1 . 2]"
2 30 THR 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ILE HA 1 5 GLN QB 6.000 . 6.000 3.372 2.638 4.428 . 0 0 "[ . 1 . 2]" 1
2 1 3 VAL HA 1 7 CYS HA 5.500 . 5.500 5.317 4.844 5.558 0.058 3 0 "[ . 1 . 2]" 1
3 1 3 VAL HA 1 7 CYS HB3 6.000 . 6.000 3.971 3.196 4.495 . 0 0 "[ . 1 . 2]" 1
4 1 3 VAL HA 1 7 CYS HB2 6.000 . 6.000 3.685 3.236 4.151 . 0 0 "[ . 1 . 2]" 1
5 1 3 VAL HA 2 11 LEU MD1 6.500 . 6.500 3.218 2.678 3.908 . 0 0 "[ . 1 . 2]" 1
6 1 3 VAL HA 2 11 LEU MD2 5.300 . 5.300 2.398 2.115 2.936 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE MG 1 3 VAL H 3.700 . 3.700 1.852 1.750 2.298 0.050 5 0 "[ . 1 . 2]" 1
8 1 3 VAL H 1 4 GLU QB 6.000 . 6.000 4.385 4.013 4.782 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLU HA 1 8 THR HB 4.300 . 4.300 3.187 2.735 4.047 . 0 0 "[ . 1 . 2]" 1
10 1 3 VAL HA 1 4 GLU H 5.000 . 5.000 3.536 3.471 3.583 . 0 0 "[ . 1 . 2]" 1
11 1 3 VAL HB 1 4 GLU H 3.400 . 3.400 2.722 2.354 3.037 . 0 0 "[ . 1 . 2]" 1
12 1 3 VAL MG2 1 4 GLU H 4.400 . 4.400 3.950 3.755 4.103 . 0 0 "[ . 1 . 2]" 1
13 1 3 VAL MG1 1 4 GLU H 5.000 . 5.000 3.441 3.157 3.648 . 0 0 "[ . 1 . 2]" 1
14 1 4 GLU HA 1 5 GLN HA 5.000 . 5.000 4.764 4.643 4.864 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLU HA 1 5 GLN H 4.300 . 4.300 3.551 3.487 3.587 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLU QB 1 5 GLN H 6.000 . 6.000 2.355 1.864 2.973 . 0 0 "[ . 1 . 2]" 1
17 1 3 VAL MG1 1 6 CYS QB 6.500 . 6.500 4.064 3.311 4.555 . 0 0 "[ . 1 . 2]" 1
18 1 3 VAL HA 1 6 CYS H 4.300 . 4.300 3.647 3.182 4.130 . 0 0 "[ . 1 . 2]" 1
19 1 4 GLU QG 1 6 CYS H 7.000 . 7.000 5.550 5.268 6.114 . 0 0 "[ . 1 . 2]" 1
20 1 5 GLN QB 1 6 CYS H 4.400 . 4.400 2.902 2.736 3.162 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLN HG2 1 6 CYS H 6.000 . 6.000 4.775 3.758 5.386 . 0 0 "[ . 1 . 2]" 1
22 1 5 GLN HG3 1 6 CYS H 6.000 . 6.000 4.881 4.432 5.363 . 0 0 "[ . 1 . 2]" 1
23 1 6 CYS H 1 7 CYS HA 5.000 . 5.000 5.064 5.024 5.103 0.103 14 0 "[ . 1 . 2]" 1
24 1 6 CYS H 1 7 CYS HB3 6.000 . 6.000 4.634 4.420 4.944 . 0 0 "[ . 1 . 2]" 1
25 1 6 CYS H 1 7 CYS HB2 6.000 . 6.000 5.020 4.788 5.233 . 0 0 "[ . 1 . 2]" 1
26 1 6 CYS H 1 7 CYS H 3.400 . 3.400 2.386 2.294 2.564 . 0 0 "[ . 1 . 2]" 1
27 1 6 CYS H 1 9 SER QB 6.000 . 6.000 4.918 4.263 5.344 . 0 0 "[ . 1 . 2]" 1
28 1 7 CYS HA 2 5 HIS QB 6.000 . 6.000 4.603 3.235 5.012 . 0 0 "[ . 1 . 2]" 1
29 1 7 CYS HA 2 11 LEU MD1 7.000 . 7.000 5.531 3.898 5.770 . 0 0 "[ . 1 . 2]" 1
30 1 7 CYS HA 2 11 LEU MD2 7.400 . 7.400 3.744 3.527 5.817 . 0 0 "[ . 1 . 2]" 1
31 1 7 CYS HB3 2 11 LEU MD1 7.000 . 7.000 5.707 4.052 5.837 . 0 0 "[ . 1 . 2]" 1
32 1 7 CYS HB2 2 11 LEU MD1 7.000 . 7.000 4.649 2.870 5.000 . 0 0 "[ . 1 . 2]" 1
33 1 4 GLU HA 1 7 CYS H 4.300 . 4.300 3.664 3.121 4.217 . 0 0 "[ . 1 . 2]" 1
34 1 4 GLU QG 1 7 CYS H 7.000 . 7.000 5.401 4.949 5.959 . 0 0 "[ . 1 . 2]" 1
35 1 6 CYS HA 1 7 CYS H 5.000 . 5.000 3.565 3.522 3.591 . 0 0 "[ . 1 . 2]" 1
36 1 6 CYS QB 1 7 CYS H 6.500 . 6.500 2.471 2.205 2.806 . 0 0 "[ . 1 . 2]" 1
37 1 5 GLN HA 1 8 THR H 5.000 . 5.000 4.487 3.945 5.046 0.046 15 0 "[ . 1 . 2]" 1
38 1 7 CYS HA 1 8 THR H 5.000 . 5.000 3.320 2.498 3.589 . 0 0 "[ . 1 . 2]" 1
39 1 9 SER H 1 10 ILE QG 6.000 . 6.000 4.992 4.826 5.050 . 0 0 "[ . 1 . 2]" 1
40 1 10 ILE MG 1 11 CYS HA 4.400 . 4.400 3.408 3.022 3.557 . 0 0 "[ . 1 . 2]" 1
41 1 11 CYS QB 2 6 LEU QB 7.000 . 7.000 4.256 2.963 5.441 . 0 0 "[ . 1 . 2]" 1
42 1 11 CYS QB 2 6 LEU MD1 7.000 . 7.000 4.253 2.543 5.286 . 0 0 "[ . 1 . 2]" 1
43 1 11 CYS QB 2 6 LEU MD2 7.000 . 7.000 4.056 3.277 5.149 . 0 0 "[ . 1 . 2]" 1
44 1 11 CYS HA 1 12 SER H 5.000 . 5.000 2.461 2.192 2.741 . 0 0 "[ . 1 . 2]" 1
45 1 13 LEU HA 1 16 LEU HB2 4.400 . 4.400 2.279 1.850 3.088 . 0 0 "[ . 1 . 2]" 1
46 1 13 LEU HA 1 16 LEU HB3 4.400 . 4.400 2.738 2.085 3.424 . 0 0 "[ . 1 . 2]" 1
47 1 12 SER H 1 13 LEU H 5.000 . 5.000 4.521 4.360 4.633 . 0 0 "[ . 1 . 2]" 1
48 1 13 LEU H 1 14 TYR QB 6.000 . 6.000 4.492 4.364 4.596 . 0 0 "[ . 1 . 2]" 1
49 1 13 LEU H 1 14 TYR H 3.400 . 3.400 2.794 2.679 2.893 . 0 0 "[ . 1 . 2]" 1
50 1 14 TYR HA 1 17 GLU QB 6.000 . 6.000 3.092 2.917 3.335 . 0 0 "[ . 1 . 2]" 1
51 1 14 TYR QB 1 15 GLN QG 8.000 . 8.000 3.401 3.186 4.042 . 0 0 "[ . 1 . 2]" 1
52 1 14 TYR QD 1 15 GLN HA 7.000 . 7.000 4.129 3.102 5.249 . 0 0 "[ . 1 . 2]" 1
53 1 14 TYR QD 1 15 GLN QG 8.000 . 8.000 4.416 3.355 5.230 . 0 0 "[ . 1 . 2]" 1
54 1 14 TYR QD 1 17 GLU QG 8.000 . 8.000 5.206 3.553 6.528 . 0 0 "[ . 1 . 2]" 1
55 1 12 SER HA 1 14 TYR H 5.000 . 5.000 4.020 3.769 4.485 . 0 0 "[ . 1 . 2]" 1
56 1 12 SER QB 1 14 TYR H 6.000 . 6.000 2.984 2.396 3.772 . 0 0 "[ . 1 . 2]" 1
57 1 13 LEU HA 1 14 TYR H 5.000 . 5.000 3.517 3.454 3.564 . 0 0 "[ . 1 . 2]" 1
58 1 13 LEU QB 1 14 TYR H 6.500 . 6.500 2.967 2.347 3.607 . 0 0 "[ . 1 . 2]" 1
59 1 13 LEU HG 1 14 TYR H 5.000 . 5.000 3.867 1.981 4.929 . 0 0 "[ . 1 . 2]" 1
60 1 14 TYR H 1 15 GLN H 3.400 . 3.400 2.988 2.749 3.134 . 0 0 "[ . 1 . 2]" 1
61 1 11 CYS QB 1 15 GLN QB 6.300 . 6.300 3.604 2.670 4.379 . 0 0 "[ . 1 . 2]" 1
62 1 13 LEU HA 1 15 GLN H 5.000 . 5.000 4.663 4.262 4.971 . 0 0 "[ . 1 . 2]" 1
63 1 14 TYR HA 1 15 GLN H 4.300 . 4.300 3.577 3.571 3.583 . 0 0 "[ . 1 . 2]" 1
64 1 14 TYR QB 1 15 GLN H 3.700 . 3.700 2.240 2.058 2.418 . 0 0 "[ . 1 . 2]" 1
65 1 15 GLN H 1 16 LEU H 2.700 . 2.700 2.612 2.444 2.746 0.046 11 0 "[ . 1 . 2]" 1
66 1 15 GLN H 1 17 GLU H 5.000 . 5.000 4.245 4.047 4.430 . 0 0 "[ . 1 . 2]" 1
67 1 13 LEU HA 1 16 LEU H 3.400 . 3.400 3.195 2.896 3.408 0.008 15 0 "[ . 1 . 2]" 1
68 1 15 GLN HA 1 16 LEU H 4.300 . 4.300 3.501 3.430 3.548 . 0 0 "[ . 1 . 2]" 1
69 1 15 GLN QB 1 16 LEU H 6.000 . 6.000 2.837 2.640 3.066 . 0 0 "[ . 1 . 2]" 1
70 1 15 GLN QG 1 16 LEU H 5.400 . 5.400 4.317 4.229 4.608 . 0 0 "[ . 1 . 2]" 1
71 1 16 LEU H 1 17 GLU HA 5.400 . 5.400 5.247 5.164 5.349 . 0 0 "[ . 1 . 2]" 1
72 1 16 LEU H 1 17 GLU H 3.400 . 3.400 2.589 2.475 2.718 . 0 0 "[ . 1 . 2]" 1
73 1 16 LEU H 2 18 VAL MG2 7.000 . 7.000 5.536 5.212 5.706 . 0 0 "[ . 1 . 2]" 1
74 1 16 LEU H 2 18 VAL MG1 7.000 . 7.000 4.797 4.254 5.380 . 0 0 "[ . 1 . 2]" 1
75 1 17 GLU HA 2 18 VAL MG2 6.000 . 6.000 4.505 3.927 4.946 . 0 0 "[ . 1 . 2]" 1
76 1 17 GLU HA 2 18 VAL MG1 6.000 . 6.000 3.400 2.251 4.852 . 0 0 "[ . 1 . 2]" 1
77 1 17 GLU QB 2 18 VAL MG2 7.000 . 7.000 5.089 5.004 5.172 . 0 0 "[ . 1 . 2]" 1
78 1 17 GLU QB 2 18 VAL MG1 7.000 . 7.000 3.638 2.818 4.779 . 0 0 "[ . 1 . 2]" 1
79 1 17 GLU QG 2 18 VAL MG2 5.400 . 5.400 3.809 3.539 4.066 . 0 0 "[ . 1 . 2]" 1
80 1 17 GLU QG 2 18 VAL MG1 5.400 . 5.400 2.204 1.663 3.191 0.137 2 0 "[ . 1 . 2]" 1
81 1 14 TYR HA 1 17 GLU H 3.400 . 3.400 3.478 3.401 3.539 0.139 2 0 "[ . 1 . 2]" 1
82 1 16 LEU HB2 1 17 GLU H 4.400 . 4.400 3.365 2.955 3.812 . 0 0 "[ . 1 . 2]" 1
83 1 16 LEU HB3 1 17 GLU H 4.400 . 4.400 2.902 2.639 3.175 . 0 0 "[ . 1 . 2]" 1
84 1 16 LEU MD1 1 17 GLU H 6.000 . 6.000 4.495 4.296 4.791 . 0 0 "[ . 1 . 2]" 1
85 1 16 LEU MD2 1 17 GLU H 6.000 . 6.000 4.673 4.445 4.903 . 0 0 "[ . 1 . 2]" 1
86 1 16 LEU HG 1 17 GLU H 5.000 . 5.000 4.709 4.166 5.017 0.017 2 0 "[ . 1 . 2]" 1
87 1 17 GLU H 1 20 CYS H 5.500 . 5.500 5.483 5.218 5.538 0.038 1 0 "[ . 1 . 2]" 1
88 1 15 GLN HA 1 18 ASN H 4.300 . 4.300 3.500 3.278 3.609 . 0 0 "[ . 1 . 2]" 1
89 1 16 LEU HB2 1 18 ASN H 6.000 . 6.000 5.067 4.832 5.327 . 0 0 "[ . 1 . 2]" 1
90 1 16 LEU HB3 1 18 ASN H 6.000 . 6.000 4.719 4.600 4.847 . 0 0 "[ . 1 . 2]" 1
91 1 17 GLU HA 1 18 ASN H 3.400 . 3.400 3.391 3.356 3.427 0.027 9 0 "[ . 1 . 2]" 1
92 1 17 GLU QG 1 18 ASN H 6.000 . 6.000 4.287 3.752 4.672 . 0 0 "[ . 1 . 2]" 1
93 1 18 ASN H 1 19 TYR H 2.700 . 2.700 2.477 2.414 2.521 . 0 0 "[ . 1 . 2]" 1
94 1 2 ILE QG 1 19 TYR QB 7.000 . 7.000 4.983 3.972 5.578 . 0 0 "[ . 1 . 2]" 1
95 1 19 TYR QB 2 15 LEU MD1 7.000 . 7.000 3.224 2.927 3.500 . 0 0 "[ . 1 . 2]" 1
96 1 19 TYR QB 2 15 LEU MD2 7.000 . 7.000 2.155 1.942 2.322 . 0 0 "[ . 1 . 2]" 1
97 1 2 ILE MD 1 19 TYR QD 5.700 . 5.700 3.167 2.600 4.294 . 0 0 "[ . 1 . 2]" 1
98 1 2 ILE MG 1 19 TYR QD 6.400 . 6.400 3.983 3.418 4.653 . 0 0 "[ . 1 . 2]" 1
99 1 16 LEU HA 1 19 TYR QD 4.700 . 4.700 2.756 1.996 3.779 . 0 0 "[ . 1 . 2]" 1
100 1 19 TYR QD 2 15 LEU MD1 5.700 . 5.700 3.965 3.260 4.404 . 0 0 "[ . 1 . 2]" 1
101 1 19 TYR QD 2 15 LEU MD2 5.700 . 5.700 3.444 2.899 3.657 . 0 0 "[ . 1 . 2]" 1
102 1 2 ILE HB 1 19 TYR QE 7.000 . 7.000 2.903 2.018 3.330 . 0 0 "[ . 1 . 2]" 1
103 1 2 ILE MD 1 19 TYR QE 5.700 . 5.700 2.931 2.340 3.851 . 0 0 "[ . 1 . 2]" 1
104 1 2 ILE MG 1 19 TYR QE 5.700 . 5.700 2.733 1.924 3.559 . 0 0 "[ . 1 . 2]" 1
105 1 16 LEU HA 1 19 TYR QE 5.400 . 5.400 4.023 3.269 4.837 . 0 0 "[ . 1 . 2]" 1
106 1 16 LEU HB2 1 19 TYR QE 8.500 . 8.500 6.350 5.625 7.075 . 0 0 "[ . 1 . 2]" 1
107 1 16 LEU HB3 1 19 TYR QE 8.000 . 8.000 6.742 5.944 7.455 . 0 0 "[ . 1 . 2]" 1
108 1 19 TYR QE 2 15 LEU MD1 7.500 . 7.500 5.085 4.567 5.424 . 0 0 "[ . 1 . 2]" 1
109 1 19 TYR QE 2 15 LEU MD2 7.000 . 7.000 4.837 4.455 4.990 . 0 0 "[ . 1 . 2]" 1
110 1 16 LEU HA 1 19 TYR H 4.300 . 4.300 3.770 3.601 3.920 . 0 0 "[ . 1 . 2]" 1
111 1 16 LEU MD1 1 19 TYR H 7.000 . 7.000 5.011 4.783 5.184 . 0 0 "[ . 1 . 2]" 1
112 1 17 GLU HA 1 19 TYR H 3.400 . 3.400 3.422 3.406 3.446 0.046 13 0 "[ . 1 . 2]" 1
113 1 18 ASN HA 1 19 TYR H 3.400 . 3.400 3.379 3.352 3.407 0.007 12 0 "[ . 1 . 2]" 1
114 1 18 ASN QB 1 19 TYR H 4.400 . 4.400 3.232 3.160 3.279 . 0 0 "[ . 1 . 2]" 1
115 1 19 TYR H 2 15 LEU MD2 5.300 . 5.300 3.722 3.449 3.912 . 0 0 "[ . 1 . 2]" 1
116 1 20 CYS HA 2 24 PHE QB 6.000 . 6.000 3.117 2.995 3.201 . 0 0 "[ . 1 . 2]" 1
117 1 20 CYS H 2 24 PHE HA 5.000 . 5.000 4.776 4.522 4.942 . 0 0 "[ . 1 . 2]" 1
118 1 20 CYS QB 1 21 ASN QD 7.000 . 7.000 4.389 1.861 5.547 . 0 0 "[ . 1 . 2]" 1
119 1 21 ASN QD 2 23 GLY QA 7.000 . 7.000 4.217 1.845 5.354 . 0 0 "[ . 1 . 2]" 1
120 1 20 CYS HA 1 21 ASN H 2.700 . 2.700 2.354 2.214 2.514 . 0 0 "[ . 1 . 2]" 1
121 1 20 CYS QB 1 21 ASN H 4.400 . 4.400 3.112 2.514 3.909 . 0 0 "[ . 1 . 2]" 1
122 1 21 ASN H 2 19 CYS QB 5.500 . 5.500 4.456 4.072 4.921 . 0 0 "[ . 1 . 2]" 1
123 1 21 ASN H 2 24 PHE HA 3.400 . 3.400 3.082 2.003 3.422 0.022 2 0 "[ . 1 . 2]" 1
124 1 13 LEU MD1 2 1 PHE QB 7.000 . 7.000 3.398 1.773 4.901 0.027 10 0 "[ . 1 . 2]" 1
125 1 13 LEU MD2 2 1 PHE QB 8.000 . 8.000 3.215 1.872 4.987 . 0 0 "[ . 1 . 2]" 1
126 1 13 LEU QB 2 1 PHE QD 8.000 . 8.000 3.571 2.329 4.984 . 0 0 "[ . 1 . 2]" 1
127 1 13 LEU MD1 2 1 PHE QD 8.000 . 8.000 3.103 1.812 5.049 . 0 0 "[ . 1 . 2]" 1
128 1 13 LEU MD2 2 1 PHE QD 8.000 . 8.000 2.773 1.735 4.616 0.065 3 0 "[ . 1 . 2]" 1
129 2 1 PHE QD 2 2 VAL HA 6.000 . 6.000 4.970 4.355 5.629 . 0 0 "[ . 1 . 2]" 1
130 1 13 LEU MD1 2 1 PHE QE 8.000 . 8.000 3.508 1.816 5.453 . 0 0 "[ . 1 . 2]" 1
131 1 13 LEU MD2 2 1 PHE QE 8.000 . 8.000 3.297 1.823 4.727 . 0 0 "[ . 1 . 2]" 1
132 2 1 PHE HA 2 2 VAL H 5.000 . 5.000 2.799 2.188 3.547 . 0 0 "[ . 1 . 2]" 1
133 1 10 ILE MG 2 3 ASN HA 4.400 . 4.400 2.232 1.706 3.040 0.094 4 0 "[ . 1 . 2]" 1
134 2 2 VAL MG2 2 3 ASN HA 7.000 . 7.000 4.009 3.695 5.665 . 0 0 "[ . 1 . 2]" 1
135 2 2 VAL MG1 2 3 ASN HA 7.000 . 7.000 4.955 4.144 5.632 . 0 0 "[ . 1 . 2]" 1
136 1 10 ILE MG 2 3 ASN QB 5.400 . 5.400 3.163 1.803 3.927 . 0 0 "[ . 1 . 2]" 1
137 1 10 ILE MG 2 3 ASN H 6.500 . 6.500 4.284 3.223 5.342 . 0 0 "[ . 1 . 2]" 1
138 2 2 VAL HA 2 3 ASN H 2.700 . 2.700 2.438 2.205 2.640 . 0 0 "[ . 1 . 2]" 1
139 2 2 VAL HB 2 3 ASN H 4.300 . 4.300 3.776 2.722 4.314 0.014 14 0 "[ . 1 . 2]" 1
140 2 2 VAL MG2 2 3 ASN H 5.300 . 5.300 2.169 1.736 3.812 0.064 20 0 "[ . 1 . 2]" 1
141 2 2 VAL MG1 2 3 ASN H 5.300 . 5.300 3.640 1.814 4.363 . 0 0 "[ . 1 . 2]" 1
142 1 10 ILE MG 2 4 GLN H 4.400 . 4.400 1.926 1.785 2.263 0.015 6 0 "[ . 1 . 2]" 1
143 2 2 VAL MG2 2 4 GLN H 7.000 . 7.000 4.986 4.374 5.705 . 0 0 "[ . 1 . 2]" 1
144 2 2 VAL MG1 2 4 GLN H 7.000 . 7.000 5.127 4.491 5.750 . 0 0 "[ . 1 . 2]" 1
145 2 3 ASN HA 2 4 GLN H 2.700 . 2.700 2.276 2.183 2.496 . 0 0 "[ . 1 . 2]" 1
146 2 3 ASN QB 2 4 GLN H 6.000 . 6.000 3.601 2.817 3.938 . 0 0 "[ . 1 . 2]" 1
147 1 10 ILE MD 2 5 HIS HA 6.500 . 6.500 2.849 2.564 3.759 . 0 0 "[ . 1 . 2]" 1
148 1 10 ILE MG 2 5 HIS HA 6.000 . 6.000 4.458 4.030 4.812 . 0 0 "[ . 1 . 2]" 1
149 2 5 HIS HA 2 6 LEU QB 6.000 . 6.000 4.237 4.051 4.381 . 0 0 "[ . 1 . 2]" 1
150 1 9 SER HA 2 5 HIS HE1 4.400 . 4.400 3.589 2.339 4.499 0.099 4 0 "[ . 1 . 2]" 1
151 1 10 ILE MD 2 5 HIS HE1 5.300 . 5.300 3.272 2.540 3.840 . 0 0 "[ . 1 . 2]" 1
152 1 10 ILE QG 2 5 HIS HE1 6.000 . 6.000 3.432 2.326 4.001 . 0 0 "[ . 1 . 2]" 1
153 1 10 ILE MG 2 5 HIS HE1 7.000 . 7.000 5.649 4.797 5.843 . 0 0 "[ . 1 . 2]" 1
154 2 4 GLN HA 2 5 HIS H 2.700 . 2.700 2.292 2.179 2.509 . 0 0 "[ . 1 . 2]" 1
155 2 4 GLN QG 2 5 HIS H 6.000 . 6.000 3.725 2.734 4.702 . 0 0 "[ . 1 . 2]" 1
156 2 4 GLN H 2 5 HIS H 5.000 . 5.000 4.195 3.793 4.502 . 0 0 "[ . 1 . 2]" 1
157 2 6 LEU HA 2 10 ASP QB 6.000 . 6.000 1.878 1.805 2.137 . 0 0 "[ . 1 . 2]" 1
158 2 6 LEU HA 2 11 LEU MD1 6.000 . 6.000 4.397 2.860 4.840 . 0 0 "[ . 1 . 2]" 1
159 1 7 CYS HA 2 6 LEU H 4.300 . 4.300 2.974 2.741 4.051 . 0 0 "[ . 1 . 2]" 1
160 2 5 HIS HA 2 6 LEU H 2.700 . 2.700 2.200 2.115 2.360 . 0 0 "[ . 1 . 2]" 1
161 2 5 HIS QB 2 6 LEU H 6.000 . 6.000 3.522 3.129 3.883 . 0 0 "[ . 1 . 2]" 1
162 1 7 CYS HB3 2 7 CYS HA 4.400 . 4.400 3.677 3.478 3.793 . 0 0 "[ . 1 . 2]" 1
163 1 7 CYS HB2 2 7 CYS HA 4.400 . 4.400 2.095 1.863 2.227 . 0 0 "[ . 1 . 2]" 1
164 2 7 CYS HA 2 8 DAL HB1 6.000 . 6.000 4.972 4.270 5.665 . 0 0 "[ . 1 . 2]" 1
165 2 7 CYS HA 2 11 LEU HB3 6.000 . 6.000 5.325 5.049 5.482 . 0 0 "[ . 1 . 2]" 1
166 2 7 CYS HA 2 11 LEU HB2 6.000 . 6.000 3.719 3.341 3.937 . 0 0 "[ . 1 . 2]" 1
167 2 7 CYS HA 2 11 LEU MD1 6.000 . 6.000 4.634 2.121 4.993 . 0 0 "[ . 1 . 2]" 1
168 2 7 CYS HA 2 11 LEU MD2 5.300 . 5.300 2.240 1.999 3.553 . 0 0 "[ . 1 . 2]" 1
169 2 7 CYS QB 2 8 DAL HB1 7.000 . 7.000 5.820 5.372 6.372 . 0 0 "[ . 1 . 2]" 1
170 2 6 LEU HA 2 7 CYS H 2.700 . 2.700 2.190 2.113 2.232 . 0 0 "[ . 1 . 2]" 1
171 2 6 LEU MD1 2 7 CYS H 6.500 . 6.500 4.197 3.068 4.852 . 0 0 "[ . 1 . 2]" 1
172 2 6 LEU MD2 2 7 CYS H 6.000 . 6.000 4.577 3.550 4.956 . 0 0 "[ . 1 . 2]" 1
173 2 7 CYS H 2 10 ASP QB 4.400 . 4.400 1.802 1.681 1.869 0.119 7 0 "[ . 1 . 2]" 1
174 2 9 SER HA 2 12 VAL HB 4.300 . 4.300 4.129 3.802 4.311 0.011 8 0 "[ . 1 . 2]" 1
175 2 8 DAL HB1 2 9 SER H 6.000 . 6.000 4.335 3.840 4.679 . 0 0 "[ . 1 . 2]" 1
176 2 8 DAL HA 2 9 SER H 5.000 . 5.000 2.239 2.192 2.279 . 0 0 "[ . 1 . 2]" 1
177 2 10 ASP HA 2 13 GLU QB 4.400 . 4.400 1.972 1.823 2.147 . 0 0 "[ . 1 . 2]" 1
178 2 6 LEU QB 2 10 ASP QB 7.000 . 7.000 3.376 2.879 3.792 . 0 0 "[ . 1 . 2]" 1
179 2 6 LEU MD1 2 10 ASP QB 7.000 . 7.000 3.108 1.966 3.875 . 0 0 "[ . 1 . 2]" 1
180 2 6 LEU MD2 2 10 ASP QB 5.400 . 5.400 3.660 2.508 4.058 . 0 0 "[ . 1 . 2]" 1
181 2 6 LEU HA 2 10 ASP H 5.500 . 5.500 4.530 4.228 5.105 . 0 0 "[ . 1 . 2]" 1
182 2 7 CYS QB 2 10 ASP H 6.000 . 6.000 3.759 3.552 4.015 . 0 0 "[ . 1 . 2]" 1
183 2 7 CYS H 2 10 ASP H 5.000 . 5.000 2.870 2.621 3.318 . 0 0 "[ . 1 . 2]" 1
184 2 8 DAL HA 2 10 ASP H 4.300 . 4.300 4.191 3.834 4.342 0.042 3 0 "[ . 1 . 2]" 1
185 2 8 DAL HB1 2 10 ASP H 6.000 . 6.000 5.202 4.736 5.780 . 0 0 "[ . 1 . 2]" 1
186 2 9 SER QB 2 10 ASP H 4.400 . 4.400 2.905 2.413 3.502 . 0 0 "[ . 1 . 2]" 1
187 2 10 ASP H 2 11 LEU HA 5.500 . 5.500 4.959 4.917 5.055 . 0 0 "[ . 1 . 2]" 1
188 2 10 ASP H 2 11 LEU HB3 6.000 . 6.000 5.360 5.126 5.540 . 0 0 "[ . 1 . 2]" 1
189 2 10 ASP H 2 11 LEU HB2 6.000 . 6.000 4.041 3.984 4.153 . 0 0 "[ . 1 . 2]" 1
190 2 10 ASP H 2 11 LEU MD1 7.000 . 7.000 5.754 4.308 5.850 . 0 0 "[ . 1 . 2]" 1
191 2 10 ASP H 2 11 LEU MD2 7.000 . 7.000 4.423 4.161 5.770 . 0 0 "[ . 1 . 2]" 1
192 2 10 ASP H 2 11 LEU H 3.400 . 3.400 2.270 2.193 2.387 . 0 0 "[ . 1 . 2]" 1
193 2 10 ASP H 2 12 VAL H 5.000 . 5.000 4.455 4.202 4.670 . 0 0 "[ . 1 . 2]" 1
194 2 10 ASP H 2 13 GLU QB 5.500 . 5.500 4.282 4.170 4.449 . 0 0 "[ . 1 . 2]" 1
195 2 6 LEU HA 2 11 LEU HA 5.500 . 5.500 3.873 3.473 4.307 . 0 0 "[ . 1 . 2]" 1
196 2 11 LEU HA 2 14 ALA MB 3.700 . 3.700 2.947 2.766 3.064 . 0 0 "[ . 1 . 2]" 1
197 2 11 LEU HA 2 15 LEU MD1 6.000 . 6.000 4.167 3.908 4.324 . 0 0 "[ . 1 . 2]" 1
198 2 11 LEU HA 2 15 LEU MD2 7.000 . 7.000 5.621 5.306 5.844 . 0 0 "[ . 1 . 2]" 1
199 2 8 DAL HB1 2 11 LEU H 6.000 . 6.000 3.962 3.354 4.889 . 0 0 "[ . 1 . 2]" 1
200 2 9 SER HA 2 11 LEU H 5.000 . 5.000 4.556 4.359 4.727 . 0 0 "[ . 1 . 2]" 1
201 2 9 SER QB 2 11 LEU H 6.000 . 6.000 4.737 4.445 5.057 . 0 0 "[ . 1 . 2]" 1
202 2 10 ASP HA 2 11 LEU H 3.400 . 3.400 3.489 3.465 3.511 0.111 16 0 "[ . 1 . 2]" 1
203 2 12 VAL HA 2 15 LEU QB 3.700 . 3.700 2.729 2.631 2.846 . 0 0 "[ . 1 . 2]" 1
204 2 8 DAL HB1 2 12 VAL H 6.000 . 6.000 3.396 2.266 4.827 . 0 0 "[ . 1 . 2]" 1
205 2 9 SER HA 2 12 VAL H 5.000 . 5.000 4.330 4.001 4.619 . 0 0 "[ . 1 . 2]" 1
206 2 10 ASP HA 2 12 VAL H 5.000 . 5.000 4.721 4.519 4.939 . 0 0 "[ . 1 . 2]" 1
207 2 10 ASP QB 2 12 VAL H 6.000 . 6.000 5.143 5.056 5.281 . 0 0 "[ . 1 . 2]" 1
208 2 11 LEU HA 2 12 VAL H 5.000 . 5.000 3.559 3.549 3.567 . 0 0 "[ . 1 . 2]" 1
209 2 11 LEU HB3 2 12 VAL H 6.000 . 6.000 2.259 2.050 2.396 . 0 0 "[ . 1 . 2]" 1
210 2 11 LEU HB2 2 12 VAL H 6.000 . 6.000 2.808 2.637 3.098 . 0 0 "[ . 1 . 2]" 1
211 2 12 VAL H 2 13 GLU H 3.400 . 3.400 2.750 2.664 2.840 . 0 0 "[ . 1 . 2]" 1
212 2 13 GLU HA 2 16 TYR QB 3.700 . 3.700 2.447 2.271 2.572 . 0 0 "[ . 1 . 2]" 1
213 2 12 VAL HA 2 13 GLU H 3.700 . 3.700 3.580 3.565 3.589 . 0 0 "[ . 1 . 2]" 1
214 2 12 VAL MG1 2 13 GLU H 4.400 . 4.400 3.683 3.614 3.731 . 0 0 "[ . 1 . 2]" 1
215 2 12 VAL MG2 2 13 GLU H 6.000 . 6.000 3.454 3.333 3.599 . 0 0 "[ . 1 . 2]" 1
216 2 13 GLU H 2 14 ALA MB 6.000 . 6.000 4.419 4.293 4.474 . 0 0 "[ . 1 . 2]" 1
217 2 13 GLU H 2 14 ALA H 3.000 . 3.000 2.766 2.717 2.825 . 0 0 "[ . 1 . 2]" 1
218 2 13 GLU HA 2 14 ALA HA 5.000 . 5.000 4.761 4.730 4.791 . 0 0 "[ . 1 . 2]" 1
219 2 14 ALA HA 2 17 LEU HA 6.000 . 6.000 5.856 5.612 6.036 0.036 7 0 "[ . 1 . 2]" 1
220 2 14 ALA HA 2 17 LEU QB 6.000 . 6.000 3.234 2.912 3.458 . 0 0 "[ . 1 . 2]" 1
221 2 10 ASP HA 2 14 ALA H 5.000 . 5.000 3.773 3.514 4.116 . 0 0 "[ . 1 . 2]" 1
222 2 11 LEU HA 2 14 ALA H 5.000 . 5.000 3.789 3.622 3.868 . 0 0 "[ . 1 . 2]" 1
223 2 12 VAL HA 2 14 ALA H 5.000 . 5.000 3.907 3.705 4.111 . 0 0 "[ . 1 . 2]" 1
224 2 13 GLU HA 2 14 ALA H 4.300 . 4.300 3.506 3.475 3.527 . 0 0 "[ . 1 . 2]" 1
225 2 13 GLU QB 2 14 ALA H 3.700 . 3.700 2.863 2.725 2.932 . 0 0 "[ . 1 . 2]" 1
226 2 14 ALA H 2 15 LEU H 2.700 . 2.700 2.743 2.717 2.779 0.079 19 0 "[ . 1 . 2]" 1
227 2 15 LEU HA 2 18 VAL MG2 6.000 . 6.000 2.334 1.702 3.113 0.098 13 0 "[ . 1 . 2]" 1
228 2 15 LEU HA 2 18 VAL MG1 6.000 . 6.000 3.867 3.370 4.280 . 0 0 "[ . 1 . 2]" 1
229 2 11 LEU HA 2 15 LEU H 4.300 . 4.300 4.333 4.260 4.375 0.075 17 0 "[ . 1 . 2]" 1
230 2 11 LEU MD1 2 15 LEU H 7.000 . 7.000 4.020 3.532 5.772 . 0 0 "[ . 1 . 2]" 1
231 2 12 VAL HA 2 15 LEU H 3.700 . 3.700 3.410 3.268 3.485 . 0 0 "[ . 1 . 2]" 1
232 2 14 ALA HA 2 15 LEU H 4.300 . 4.300 3.574 3.564 3.585 . 0 0 "[ . 1 . 2]" 1
233 2 14 ALA MB 2 15 LEU H 3.700 . 3.700 2.109 1.952 2.322 . 0 0 "[ . 1 . 2]" 1
234 2 15 LEU H 2 16 TYR HA 5.500 . 5.500 5.362 5.312 5.396 . 0 0 "[ . 1 . 2]" 1
235 2 15 LEU H 2 16 TYR H 2.700 . 2.700 2.731 2.670 2.769 0.069 12 0 "[ . 1 . 2]" 1
236 2 12 VAL HA 2 16 TYR QB 6.000 . 6.000 4.388 4.068 4.624 . 0 0 "[ . 1 . 2]" 1
237 2 16 TYR QD 2 17 LEU HA 6.000 . 6.000 3.375 2.622 4.600 . 0 0 "[ . 1 . 2]" 1
238 2 12 VAL MG1 2 16 TYR QE 8.000 . 8.000 5.218 4.597 5.988 . 0 0 "[ . 1 . 2]" 1
239 2 13 GLU HA 2 16 TYR H 3.700 . 3.700 3.659 3.568 3.734 0.034 10 0 "[ . 1 . 2]" 1
240 2 14 ALA MB 2 16 TYR H 6.000 . 6.000 4.034 3.917 4.232 . 0 0 "[ . 1 . 2]" 1
241 2 15 LEU HA 2 16 TYR H 5.000 . 5.000 3.497 3.465 3.550 . 0 0 "[ . 1 . 2]" 1
242 2 15 LEU QB 2 16 TYR H 4.400 . 4.400 2.781 2.454 2.922 . 0 0 "[ . 1 . 2]" 1
243 2 15 LEU MD1 2 16 TYR H 6.000 . 6.000 4.460 4.159 4.610 . 0 0 "[ . 1 . 2]" 1
244 2 15 LEU MD2 2 16 TYR H 6.000 . 6.000 4.817 4.687 4.895 . 0 0 "[ . 1 . 2]" 1
245 2 15 LEU HG 2 16 TYR H 5.000 . 5.000 4.284 4.107 4.369 . 0 0 "[ . 1 . 2]" 1
246 2 16 TYR H 2 17 LEU QB 6.000 . 6.000 4.520 4.383 4.685 . 0 0 "[ . 1 . 2]" 1
247 2 16 TYR H 2 17 LEU H 3.400 . 3.400 2.749 2.606 2.878 . 0 0 "[ . 1 . 2]" 1
248 2 16 TYR H 2 18 VAL H 5.000 . 5.000 4.039 3.615 4.789 . 0 0 "[ . 1 . 2]" 1
249 2 16 TYR HA 2 17 LEU H 4.300 . 4.300 3.571 3.542 3.590 . 0 0 "[ . 1 . 2]" 1
250 2 14 ALA MB 2 18 VAL H 6.000 . 6.000 4.282 4.140 4.417 . 0 0 "[ . 1 . 2]" 1
251 2 15 LEU HA 2 18 VAL H 4.300 . 4.300 3.510 3.322 3.713 . 0 0 "[ . 1 . 2]" 1
252 2 16 TYR QB 2 18 VAL H 6.000 . 6.000 4.584 4.206 5.064 . 0 0 "[ . 1 . 2]" 1
253 2 17 LEU HA 2 18 VAL H 4.300 . 4.300 3.554 3.495 3.590 . 0 0 "[ . 1 . 2]" 1
254 2 17 LEU QB 2 18 VAL H 4.400 . 4.400 2.638 2.318 2.926 . 0 0 "[ . 1 . 2]" 1
255 2 17 LEU H 2 18 VAL H 3.400 . 3.400 2.528 2.342 2.648 . 0 0 "[ . 1 . 2]" 1
256 2 18 VAL H 2 19 CYS H 2.700 . 2.700 2.711 2.610 2.764 0.064 12 0 "[ . 1 . 2]" 1
257 2 18 VAL H 2 20 GLY H 5.000 . 5.000 4.501 4.051 4.871 . 0 0 "[ . 1 . 2]" 1
258 2 18 VAL MG2 2 19 CYS HA 6.300 . 6.300 4.917 4.204 5.436 . 0 0 "[ . 1 . 2]" 1
259 2 18 VAL MG1 2 19 CYS HA 6.500 . 6.500 4.541 3.591 5.365 . 0 0 "[ . 1 . 2]" 1
260 2 15 LEU HA 2 19 CYS H 4.300 . 4.300 2.843 2.623 3.150 . 0 0 "[ . 1 . 2]" 1
261 2 15 LEU MD2 2 19 CYS H 6.000 . 6.000 4.252 3.983 4.513 . 0 0 "[ . 1 . 2]" 1
262 2 16 TYR HA 2 19 CYS H 5.000 . 5.000 4.070 3.932 4.273 . 0 0 "[ . 1 . 2]" 1
263 2 17 LEU HA 2 19 CYS H 5.000 . 5.000 4.630 4.106 5.009 0.009 7 0 "[ . 1 . 2]" 1
264 2 17 LEU QB 2 19 CYS H 6.000 . 6.000 4.749 4.263 5.080 . 0 0 "[ . 1 . 2]" 1
265 2 18 VAL HA 2 19 CYS H 4.300 . 4.300 3.561 3.510 3.579 . 0 0 "[ . 1 . 2]" 1
266 2 18 VAL HB 2 19 CYS H 4.300 . 4.300 2.755 2.142 3.524 . 0 0 "[ . 1 . 2]" 1
267 2 18 VAL MG2 2 19 CYS H 6.000 . 6.000 2.859 1.849 3.663 . 0 0 "[ . 1 . 2]" 1
268 2 18 VAL MG1 2 19 CYS H 6.000 . 6.000 3.769 3.163 4.172 . 0 0 "[ . 1 . 2]" 1
269 2 19 CYS H 2 20 GLY QA 6.000 . 6.000 4.123 4.029 4.301 . 0 0 "[ . 1 . 2]" 1
270 2 19 CYS H 2 20 GLY H 3.400 . 3.400 2.499 2.345 2.701 . 0 0 "[ . 1 . 2]" 1
271 2 20 GLY QA 2 21 GLU QB 5.400 . 5.400 4.203 4.172 4.277 . 0 0 "[ . 1 . 2]" 1
272 2 16 TYR HA 2 20 GLY H 5.000 . 5.000 2.547 2.337 2.800 . 0 0 "[ . 1 . 2]" 1
273 2 17 LEU HA 2 20 GLY H 5.000 . 5.000 4.778 4.380 5.027 0.027 7 0 "[ . 1 . 2]" 1
274 2 18 VAL HA 2 20 GLY H 6.000 . 6.000 5.690 5.406 5.914 . 0 0 "[ . 1 . 2]" 1
275 2 19 CYS HA 2 20 GLY H 4.300 . 4.300 3.588 3.579 3.594 . 0 0 "[ . 1 . 2]" 1
276 2 19 CYS QB 2 20 GLY H 4.400 . 4.400 2.305 2.186 2.483 . 0 0 "[ . 1 . 2]" 1
277 2 20 GLY QA 2 21 GLU H 6.000 . 6.000 2.169 2.147 2.189 . 0 0 "[ . 1 . 2]" 1
278 2 21 GLU H 2 22 ARG H 3.400 . 3.400 2.661 2.629 2.695 . 0 0 "[ . 1 . 2]" 1
279 2 19 CYS QB 2 22 ARG H 6.000 . 6.000 3.701 3.532 3.877 . 0 0 "[ . 1 . 2]" 1
280 2 20 GLY QA 2 22 ARG H 4.500 . 4.500 3.179 3.133 3.237 . 0 0 "[ . 1 . 2]" 1
281 2 21 GLU QG 2 22 ARG H 6.000 . 6.000 3.422 2.416 4.520 . 0 0 "[ . 1 . 2]" 1
282 2 22 ARG H 2 23 GLY H 2.700 . 2.700 2.720 2.683 2.746 0.046 5 0 "[ . 1 . 2]" 1
283 2 22 ARG HA 2 23 GLY H 3.400 . 3.400 3.434 3.399 3.457 0.057 7 0 "[ . 1 . 2]" 1
284 2 21 GLU HA 2 23 GLY H 3.400 . 3.400 3.262 3.228 3.359 . 0 0 "[ . 1 . 2]" 1
285 2 21 GLU H 2 23 GLY H 4.700 . 4.700 4.516 4.443 4.549 . 0 0 "[ . 1 . 2]" 1
286 2 22 ARG QB 2 23 GLY H 3.700 . 3.700 3.047 2.952 3.181 . 0 0 "[ . 1 . 2]" 1
287 2 12 VAL MG1 2 24 PHE QE 6.400 . 6.400 1.756 1.701 1.841 0.099 14 0 "[ . 1 . 2]" 1
288 2 12 VAL MG2 2 24 PHE QE 6.400 . 6.400 3.336 3.134 3.475 . 0 0 "[ . 1 . 2]" 1
289 2 15 LEU MD1 2 24 PHE QE 8.000 . 8.000 3.065 2.848 3.215 . 0 0 "[ . 1 . 2]" 1
290 2 15 LEU MD2 2 24 PHE QE 8.000 . 8.000 4.978 4.869 5.124 . 0 0 "[ . 1 . 2]" 1
291 2 23 GLY QA 2 24 PHE H 4.400 . 4.400 2.410 2.267 2.513 . 0 0 "[ . 1 . 2]" 1
292 2 25 PHE HA 2 26 TYR QB 6.000 . 6.000 4.415 4.348 4.489 . 0 0 "[ . 1 . 2]" 1
293 1 20 CYS HA 2 25 PHE H 5.000 . 5.000 4.314 4.008 4.475 . 0 0 "[ . 1 . 2]" 1
294 2 24 PHE HA 2 25 PHE H 2.700 . 2.700 2.243 2.187 2.308 . 0 0 "[ . 1 . 2]" 1
295 2 24 PHE QB 2 25 PHE H 4.400 . 4.400 2.939 2.700 3.155 . 0 0 "[ . 1 . 2]" 1
296 2 24 PHE QD 2 25 PHE H 7.000 . 7.000 3.210 2.866 3.447 . 0 0 "[ . 1 . 2]" 1
297 2 11 LEU HG 2 26 TYR QD 7.000 . 7.000 2.751 2.020 4.146 . 0 0 "[ . 1 . 2]" 1
298 2 12 VAL MG1 2 26 TYR QD 6.400 . 6.400 4.023 3.402 4.649 . 0 0 "[ . 1 . 2]" 1
299 2 12 VAL MG2 2 26 TYR QD 6.400 . 6.400 3.397 2.695 3.896 . 0 0 "[ . 1 . 2]" 1
300 2 15 LEU MD1 2 26 TYR QD 6.400 . 6.400 3.322 3.045 3.562 . 0 0 "[ . 1 . 2]" 1
301 2 15 LEU MD2 2 26 TYR QD 8.000 . 8.000 5.317 5.198 5.540 . 0 0 "[ . 1 . 2]" 1
302 2 26 TYR QD 2 27 THR HB 7.000 . 7.000 5.484 4.468 6.267 . 0 0 "[ . 1 . 2]" 1
303 1 3 VAL MG1 2 26 TYR QE 6.400 . 6.400 3.616 2.997 4.148 . 0 0 "[ . 1 . 2]" 1
304 2 11 LEU MD1 2 26 TYR QE 7.300 . 7.300 4.783 4.545 5.087 . 0 0 "[ . 1 . 2]" 1
305 2 11 LEU MD2 2 26 TYR QE 7.000 . 7.000 4.507 2.868 5.187 . 0 0 "[ . 1 . 2]" 1
306 2 15 LEU MD1 2 26 TYR QE 8.000 . 8.000 4.887 4.731 5.071 . 0 0 "[ . 1 . 2]" 1
307 2 26 TYR QE 2 27 THR MG 8.000 . 8.000 5.925 5.016 6.131 . 0 0 "[ . 1 . 2]" 1
308 2 26 TYR QE 2 28 LYS QG 7.000 . 7.000 3.428 1.864 5.566 . 0 0 "[ . 1 . 2]" 1
309 2 25 PHE HA 2 26 TYR H 2.700 . 2.700 2.279 2.222 2.348 . 0 0 "[ . 1 . 2]" 1
310 2 25 PHE QB 2 26 TYR H 4.400 . 4.400 3.920 3.619 4.035 . 0 0 "[ . 1 . 2]" 1
311 2 26 TYR H 2 27 THR H 5.400 . 5.400 4.640 4.521 4.690 . 0 0 "[ . 1 . 2]" 1
312 2 26 TYR HA 2 27 THR H 3.400 . 3.400 2.425 2.182 2.623 . 0 0 "[ . 1 . 2]" 1
313 2 26 TYR QB 2 27 THR H 6.000 . 6.000 2.718 2.339 3.519 . 0 0 "[ . 1 . 2]" 1
314 2 28 LYS HA 2 29 PRO QD 6.000 . 6.000 2.980 2.385 3.433 . 0 0 "[ . 1 . 2]" 1
315 2 27 THR HA 2 28 LYS H 2.700 . 2.700 2.333 2.189 2.774 0.074 1 0 "[ . 1 . 2]" 1
316 2 27 THR HB 2 28 LYS H 5.000 . 5.000 3.235 2.063 3.842 . 0 0 "[ . 1 . 2]" 1
317 2 27 THR MG 2 28 LYS H 4.400 . 4.400 3.071 2.200 3.578 . 0 0 "[ . 1 . 2]" 1
318 2 29 PRO HA 2 30 THR MG 7.000 . 7.000 4.600 3.621 5.790 . 0 0 "[ . 1 . 2]" 1
319 2 28 LYS QB 2 29 PRO QD 7.000 . 7.000 1.949 1.664 3.849 0.136 14 0 "[ . 1 . 2]" 1
320 2 28 LYS QB 2 30 THR H 6.500 . 6.500 4.889 2.124 5.897 . 0 0 "[ . 1 . 2]" 1
321 2 29 PRO HA 2 30 THR H 3.700 . 3.700 2.981 2.221 3.594 . 0 0 "[ . 1 . 2]" 1
322 2 29 PRO QB 2 30 THR H 4.400 . 4.400 2.979 1.829 4.000 . 0 0 "[ . 1 . 2]" 1
323 2 29 PRO QD 2 30 THR H 6.000 . 6.000 3.649 2.234 4.981 . 0 0 "[ . 1 . 2]" 1
324 2 29 PRO HG2 2 30 THR H 6.000 . 6.000 3.612 1.947 5.296 . 0 0 "[ . 1 . 2]" 1
325 1 2 ILE MD 2 15 LEU MD1 5.400 . 5.400 2.980 2.317 3.531 . 0 0 "[ . 1 . 2]" 1
326 1 2 ILE MD 2 15 LEU MD2 6.000 . 6.000 3.072 2.211 3.799 . 0 0 "[ . 1 . 2]" 1
327 1 2 ILE MG 1 3 VAL HA 4.300 . 4.300 3.279 3.056 3.420 . 0 0 "[ . 1 . 2]" 1
328 1 3 VAL MG2 1 4 GLU QG 7.000 . 7.000 5.470 4.870 6.235 . 0 0 "[ . 1 . 2]" 1
329 1 6 CYS HA 2 6 LEU MD2 6.000 . 6.000 4.738 4.109 4.898 . 0 0 "[ . 1 . 2]" 1
330 1 6 CYS HA 2 6 LEU QB 6.000 . 6.000 3.746 2.964 4.349 . 0 0 "[ . 1 . 2]" 1
331 1 7 CYS HA 2 5 HIS HA 4.300 . 4.300 4.275 4.072 4.388 0.088 3 0 "[ . 1 . 2]" 1
332 1 3 VAL MG2 1 7 CYS HA 6.500 . 6.500 6.282 5.819 6.808 0.308 12 0 "[ . 1 . 2]" 1
333 1 8 THR MG 1 9 SER QB 7.000 . 7.000 3.325 2.322 5.155 . 0 0 "[ . 1 . 2]" 1
334 1 12 SER HA 1 13 LEU HA 4.300 . 4.300 4.366 4.345 4.385 0.085 13 0 "[ . 1 . 2]" 1
335 1 12 SER HA 2 4 GLN HB2 6.000 . 6.000 3.933 3.280 5.243 . 0 0 "[ . 1 . 2]" 1
336 1 12 SER HA 1 13 LEU QB 6.000 . 6.000 4.397 4.121 4.852 . 0 0 "[ . 1 . 2]" 1
337 1 12 SER HA 1 13 LEU MD1 6.500 . 6.500 4.650 3.257 5.487 . 0 0 "[ . 1 . 2]" 1
338 1 12 SER QB 1 14 TYR QE 9.000 . 9.000 6.677 6.280 7.226 . 0 0 "[ . 1 . 2]" 1
339 1 14 TYR QE 1 15 GLN QG 9.000 . 9.000 6.184 4.756 7.130 . 0 0 "[ . 1 . 2]" 1
340 1 12 SER QB 1 14 TYR QD 9.000 . 9.000 4.794 4.355 5.413 . 0 0 "[ . 1 . 2]" 1
341 1 14 TYR QD 1 17 GLU QB 9.000 . 9.000 4.439 3.183 4.958 . 0 0 "[ . 1 . 2]" 1
342 1 16 LEU HA 2 15 LEU MD2 4.400 . 4.400 3.130 2.856 3.482 . 0 0 "[ . 1 . 2]" 1
343 1 16 LEU HB2 2 15 LEU MD2 4.700 . 4.700 4.285 3.992 4.583 . 0 0 "[ . 1 . 2]" 1
344 1 16 LEU HB2 2 18 VAL MG2 4.700 . 4.700 4.103 3.682 4.440 . 0 0 "[ . 1 . 2]" 1
345 1 16 LEU HB2 2 18 VAL MG1 4.700 . 4.700 3.825 3.258 4.345 . 0 0 "[ . 1 . 2]" 1
346 1 16 LEU HB3 2 18 VAL MG2 5.400 . 5.400 2.982 2.335 3.405 . 0 0 "[ . 1 . 2]" 1
347 1 16 LEU HB3 2 18 VAL MG1 5.500 . 5.500 2.795 2.060 3.329 . 0 0 "[ . 1 . 2]" 1
348 1 19 TYR QE 2 27 THR HA 7.500 . 7.500 5.294 4.641 5.791 . 0 0 "[ . 1 . 2]" 1
349 1 19 TYR QE 2 27 THR HB 7.500 . 7.500 4.784 3.786 5.883 . 0 0 "[ . 1 . 2]" 1
350 1 2 ILE HA 1 19 TYR QE 5.400 . 5.400 4.487 3.681 5.079 . 0 0 "[ . 1 . 2]" 1
351 1 18 ASN QB 1 19 TYR QE 6.000 . 6.000 4.022 3.645 4.443 . 0 0 "[ . 1 . 2]" 1
352 1 19 TYR QE 2 27 THR MG 8.500 . 8.500 4.045 3.312 4.667 . 0 0 "[ . 1 . 2]" 1
353 1 3 VAL MG1 1 19 TYR QE 8.500 . 8.500 7.468 6.626 7.777 . 0 0 "[ . 1 . 2]" 1
354 1 16 LEU MD1 1 19 TYR QE 6.400 . 6.400 3.953 2.951 4.765 . 0 0 "[ . 1 . 2]" 1
355 1 18 ASN QB 1 19 TYR QD 6.000 . 6.000 3.285 2.807 3.787 . 0 0 "[ . 1 . 2]" 1
356 1 16 LEU HB2 1 19 TYR QD 7.300 . 7.300 5.425 4.831 6.251 . 0 0 "[ . 1 . 2]" 1
357 1 16 LEU HG 1 19 TYR QD 6.300 . 6.300 4.562 3.730 5.257 . 0 0 "[ . 1 . 2]" 1
358 1 16 LEU MD1 1 19 TYR QD 5.700 . 5.700 3.654 2.936 4.307 . 0 0 "[ . 1 . 2]" 1
359 1 20 CYS HA 2 15 LEU MD2 6.000 . 6.000 4.333 4.097 4.565 . 0 0 "[ . 1 . 2]" 1
360 2 2 VAL MG1 2 3 ASN QB 6.300 . 6.300 4.241 2.866 5.156 . 0 0 "[ . 1 . 2]" 1
361 1 10 ILE MG 2 4 GLN HA 5.300 . 5.300 3.985 3.634 4.234 . 0 0 "[ . 1 . 2]" 1
362 1 10 ILE MD 2 4 GLN HA 5.300 . 5.300 3.571 2.750 3.924 . 0 0 "[ . 1 . 2]" 1
363 2 4 GLN QG 2 6 LEU MD1 5.400 . 5.400 2.827 1.932 3.962 . 0 0 "[ . 1 . 2]" 1
364 2 4 GLN QG 2 6 LEU MD2 5.400 . 5.400 3.290 2.238 3.887 . 0 0 "[ . 1 . 2]" 1
365 2 5 HIS HA 2 6 LEU HG 5.500 . 5.500 5.511 5.256 5.792 0.292 3 0 "[ . 1 . 2]" 1
366 1 10 ILE MG 2 5 HIS HD2 8.000 . 8.000 6.093 4.884 6.595 . 0 0 "[ . 1 . 2]" 1
367 2 6 LEU QB 2 14 ALA MB 5.400 . 5.400 3.471 2.854 3.850 . 0 0 "[ . 1 . 2]" 1
368 2 6 LEU QB 2 11 LEU HB3 5.400 . 5.400 4.321 4.120 4.642 . 0 0 "[ . 1 . 2]" 1
369 2 6 LEU QB 2 11 LEU HB2 5.400 . 5.400 3.771 3.460 4.182 . 0 0 "[ . 1 . 2]" 1
370 2 6 LEU HG 2 11 LEU MD1 6.000 . 6.000 3.710 2.888 4.323 . 0 0 "[ . 1 . 2]" 1
371 2 6 LEU HG 2 11 LEU MD2 6.000 . 6.000 4.028 3.836 5.238 . 0 0 "[ . 1 . 2]" 1
372 2 7 CYS HA 2 11 LEU HG 5.000 . 5.000 4.561 4.167 5.083 0.083 3 0 "[ . 1 . 2]" 1
373 1 3 VAL MG2 2 7 CYS HA 6.000 . 6.000 4.874 4.055 5.500 . 0 0 "[ . 1 . 2]" 1
374 1 6 CYS QB 2 7 CYS HA 6.000 . 6.000 4.882 4.472 5.189 . 0 0 "[ . 1 . 2]" 1
375 2 8 DAL HB1 2 12 VAL MG2 5.400 . 5.400 2.922 1.940 3.950 . 0 0 "[ . 1 . 2]" 1
376 2 8 DAL HB1 2 9 SER HA 5.300 . 5.300 5.269 4.363 6.032 0.732 9 7 "[ - .* +1* *. ** 2]" 1
377 2 10 ASP HA 2 13 GLU QG 5.000 . 5.000 3.730 3.291 4.192 . 0 0 "[ . 1 . 2]" 1
378 2 11 LEU HA 2 13 GLU QB 6.000 . 6.000 5.276 5.063 5.410 . 0 0 "[ . 1 . 2]" 1
379 2 11 LEU HB3 2 15 LEU MD1 6.300 . 6.300 3.618 3.367 3.765 . 0 0 "[ . 1 . 2]" 1
380 2 11 LEU HB2 2 15 LEU MD1 6.300 . 6.300 5.024 4.823 5.152 . 0 0 "[ . 1 . 2]" 1
381 2 14 ALA MB 2 15 LEU MD2 6.300 . 6.300 3.863 3.660 4.050 . 0 0 "[ . 1 . 2]" 1
382 2 6 LEU MD1 2 14 ALA MB 5.400 . 5.400 2.524 1.532 3.462 0.268 10 0 "[ . 1 . 2]" 1
383 2 6 LEU MD2 2 14 ALA MB 4.700 . 4.700 1.999 1.554 3.219 0.246 2 0 "[ . 1 . 2]" 1
384 2 14 ALA MB 2 15 LEU HA 5.000 . 5.000 3.703 3.609 3.779 . 0 0 "[ . 1 . 2]" 1
385 2 13 GLU QB 2 16 TYR QB 5.400 . 5.400 4.134 3.956 4.283 . 0 0 "[ . 1 . 2]" 1
386 2 16 TYR QD 2 17 LEU QB 6.500 . 6.500 4.292 3.337 4.775 . 0 0 "[ . 1 . 2]" 1
387 2 16 TYR QB 2 17 LEU HA 5.500 . 5.500 4.088 3.886 4.254 . 0 0 "[ . 1 . 2]" 1
388 2 17 LEU MD2 2 18 VAL HA 6.500 . 6.500 4.704 4.297 5.284 . 0 0 "[ . 1 . 2]" 1
389 2 15 LEU MD2 2 18 VAL HB 5.300 . 5.300 3.714 3.110 4.273 . 0 0 "[ . 1 . 2]" 1
390 1 20 CYS QB 2 19 CYS HA 6.000 . 6.000 4.679 4.362 4.874 . 0 0 "[ . 1 . 2]" 1
391 2 18 VAL HB 2 19 CYS HA 4.300 . 4.300 4.297 4.225 4.374 0.074 7 0 "[ . 1 . 2]" 1
392 2 15 LEU MD2 2 19 CYS QB 6.300 . 6.300 3.456 3.096 3.718 . 0 0 "[ . 1 . 2]" 1
393 2 15 LEU MD1 2 24 PHE HA 6.000 . 6.000 4.679 4.499 4.871 . 0 0 "[ . 1 . 2]" 1
394 2 15 LEU MD2 2 24 PHE HA 6.500 . 6.500 4.064 3.886 4.385 . 0 0 "[ . 1 . 2]" 1
395 1 19 TYR QB 2 24 PHE QB 4.700 . 4.700 3.558 3.478 3.609 . 0 0 "[ . 1 . 2]" 1
396 2 15 LEU MD1 2 24 PHE QB 5.400 . 5.400 3.088 2.881 3.298 . 0 0 "[ . 1 . 2]" 1
397 2 15 LEU MD2 2 24 PHE QB 5.400 . 5.400 2.334 2.135 2.649 . 0 0 "[ . 1 . 2]" 1
398 1 20 CYS HA 2 24 PHE QD 5.400 . 5.400 5.124 4.994 5.204 . 0 0 "[ . 1 . 2]" 1
399 2 16 TYR HA 2 24 PHE QD 4.700 . 4.700 2.902 2.702 3.128 . 0 0 "[ . 1 . 2]" 1
400 2 23 GLY QA 2 24 PHE QD 9.000 . 9.000 4.441 4.180 4.574 . 0 0 "[ . 1 . 2]" 1
401 2 24 PHE QD 2 25 PHE QB 9.000 . 9.000 4.452 4.304 4.638 . 0 0 "[ . 1 . 2]" 1
402 2 24 PHE QD 2 26 TYR QB 9.000 . 9.000 3.794 3.380 4.020 . 0 0 "[ . 1 . 2]" 1
403 2 12 VAL MG1 2 24 PHE QD 6.400 . 6.400 3.706 3.622 3.847 . 0 0 "[ . 1 . 2]" 1
404 2 12 VAL MG2 2 24 PHE QD 7.300 . 7.300 4.846 4.599 5.082 . 0 0 "[ . 1 . 2]" 1
405 2 26 TYR HA 2 27 THR MG 6.000 . 6.000 4.616 4.087 4.958 . 0 0 "[ . 1 . 2]" 1
406 2 15 LEU MD1 2 26 TYR QB 5.400 . 5.400 1.802 1.748 1.889 0.052 6 0 "[ . 1 . 2]" 1
407 2 15 LEU MD2 2 26 TYR QB 7.000 . 7.000 3.641 3.524 3.810 . 0 0 "[ . 1 . 2]" 1
408 2 26 TYR QE 2 28 LYS HA 5.400 . 5.400 3.479 2.042 4.305 . 0 0 "[ . 1 . 2]" 1
409 2 11 LEU HG 2 26 TYR QE 7.000 . 7.000 3.803 3.300 5.528 . 0 0 "[ . 1 . 2]" 1
410 2 11 LEU HB3 2 26 TYR QE 6.400 . 6.400 4.167 3.591 4.516 . 0 0 "[ . 1 . 2]" 1
411 2 11 LEU HB2 2 26 TYR QE 6.400 . 6.400 4.599 3.772 5.164 . 0 0 "[ . 1 . 2]" 1
412 2 12 VAL MG1 2 26 TYR QE 7.300 . 7.300 4.252 3.705 4.815 . 0 0 "[ . 1 . 2]" 1
413 2 12 VAL MG2 2 26 TYR QE 7.300 . 7.300 3.123 2.308 3.561 . 0 0 "[ . 1 . 2]" 1
414 2 8 DAL HB1 2 26 TYR QE 5.700 . 5.700 3.275 1.874 4.081 . 0 0 "[ . 1 . 2]" 1
415 2 25 PHE QB 2 26 TYR QD 7.300 . 7.300 4.867 4.239 5.517 . 0 0 "[ . 1 . 2]" 1
416 2 11 LEU HB3 2 26 TYR QD 7.000 . 7.000 3.664 2.903 4.021 . 0 0 "[ . 1 . 2]" 1
417 2 11 LEU HB2 2 26 TYR QD 7.000 . 7.000 4.598 3.827 5.183 . 0 0 "[ . 1 . 2]" 1
418 2 11 LEU MD1 2 26 TYR QD 7.400 . 7.400 3.379 2.889 4.547 . 0 0 "[ . 1 . 2]" 1
419 2 11 LEU MD2 2 26 TYR QD 6.400 . 6.400 4.020 2.022 4.800 . 0 0 "[ . 1 . 2]" 1
420 2 19 CYS HA 2 22 ARG QB 5.000 . 5.000 2.863 2.491 3.219 . 0 0 "[ . 1 . 2]" 1
421 2 19 CYS QB 2 24 PHE QD 6.000 . 6.000 2.697 2.521 3.086 . 0 0 "[ . 1 . 2]" 1
422 1 20 CYS HA 2 19 CYS QB 4.300 . 4.300 3.354 3.201 3.555 . 0 0 "[ . 1 . 2]" 1
423 2 21 GLU HA 2 22 ARG H 3.700 . 3.700 3.373 3.361 3.398 . 0 0 "[ . 1 . 2]" 1
424 1 7 CYS H 1 7 CYS HB3 2.700 . 2.700 2.480 2.355 2.591 . 0 0 "[ . 1 . 2]" 1
425 1 7 CYS H 1 7 CYS HB2 2.700 . 2.700 2.741 2.697 2.784 0.084 3 0 "[ . 1 . 2]" 1
426 1 7 CYS HA 1 7 CYS HB2 2.700 . 2.700 2.462 2.389 2.515 . 0 0 "[ . 1 . 2]" 1
427 2 4 GLN H 2 4 GLN HB2 3.400 . 3.400 2.255 2.106 2.796 . 0 0 "[ . 1 . 2]" 1
428 2 4 GLN H 2 4 GLN HB3 3.700 . 3.700 3.316 3.239 3.447 . 0 0 "[ . 1 . 2]" 1
429 2 4 GLN HA 2 4 GLN HB3 2.900 . 2.900 2.834 2.714 2.869 . 0 0 "[ . 1 . 2]" 1
430 1 2 ILE HA 1 2 ILE MG 3.700 . 3.700 3.184 3.172 3.193 . 0 0 "[ . 1 . 2]" 1
431 1 2 ILE H 1 2 ILE HB 4.300 . 4.300 2.578 2.461 2.790 . 0 0 "[ . 1 . 2]" 1
432 1 2 ILE H 1 2 ILE QG 5.000 . 5.000 3.996 3.974 4.042 . 0 0 "[ . 1 . 2]" 1
433 1 2 ILE H 1 2 ILE MG 3.700 . 3.700 1.998 1.793 2.355 0.007 5 0 "[ . 1 . 2]" 1
434 1 5 GLN H 1 5 GLN HG2 4.400 . 4.400 3.834 1.979 4.754 0.354 6 0 "[ . 1 . 2]" 1
435 1 5 GLN H 1 5 GLN HG3 5.000 . 5.000 3.543 2.260 4.504 . 0 0 "[ . 1 . 2]" 1
436 1 8 THR H 1 8 THR HB 3.400 . 3.400 2.864 2.425 3.426 0.026 2 0 "[ . 1 . 2]" 1
437 1 10 ILE HA 1 10 ILE MG 3.700 . 3.700 2.405 2.327 2.530 . 0 0 "[ . 1 . 2]" 1
438 1 10 ILE HA 1 10 ILE MD 3.700 . 3.700 1.971 1.810 2.141 . 0 0 "[ . 1 . 2]" 1
439 1 10 ILE HB 1 10 ILE MD 3.700 . 3.700 3.178 3.168 3.191 . 0 0 "[ . 1 . 2]" 1
440 1 10 ILE H 1 10 ILE HB 3.400 . 3.400 2.614 2.390 2.895 . 0 0 "[ . 1 . 2]" 1
441 1 10 ILE H 1 10 ILE MD 5.300 . 5.300 4.012 3.816 4.155 . 0 0 "[ . 1 . 2]" 1
442 1 13 LEU H 1 13 LEU MD1 5.400 . 5.400 3.115 1.880 3.877 . 0 0 "[ . 1 . 2]" 1
443 1 13 LEU H 1 13 LEU MD2 5.400 . 5.400 3.567 1.845 4.460 . 0 0 "[ . 1 . 2]" 1
444 1 16 LEU HA 1 16 LEU HG 3.400 . 3.400 2.513 2.363 2.735 . 0 0 "[ . 1 . 2]" 1
445 1 16 LEU H 1 16 LEU HB2 3.400 . 3.400 2.163 2.072 2.397 . 0 0 "[ . 1 . 2]" 1
446 1 16 LEU H 1 16 LEU HG 4.700 . 4.700 4.429 4.345 4.491 . 0 0 "[ . 1 . 2]" 1
447 1 19 TYR HA 1 19 TYR QD 4.300 . 4.300 2.907 2.618 3.037 . 0 0 "[ . 1 . 2]" 1
448 1 19 TYR H 1 19 TYR QD 5.400 . 5.400 2.563 2.325 2.889 . 0 0 "[ . 1 . 2]" 1
449 2 2 VAL H 2 2 VAL MG1 4.400 . 4.400 2.274 2.029 4.001 . 0 0 "[ . 1 . 2]" 1
450 2 5 HIS HA 2 5 HIS HD2 5.000 . 5.000 3.968 2.626 4.664 . 0 0 "[ . 1 . 2]" 1
451 2 12 VAL H 2 12 VAL HB 3.400 . 3.400 2.770 2.670 2.835 . 0 0 "[ . 1 . 2]" 1
452 2 12 VAL H 2 12 VAL MG1 4.400 . 4.400 3.705 3.686 3.731 . 0 0 "[ . 1 . 2]" 1
453 2 15 LEU HA 2 15 LEU HG 3.400 . 3.400 2.747 2.664 2.845 . 0 0 "[ . 1 . 2]" 1
454 2 15 LEU H 2 15 LEU HG 2.700 . 2.700 1.993 1.870 2.074 . 0 0 "[ . 1 . 2]" 1
455 2 15 LEU H 2 15 LEU MD1 5.500 . 5.500 3.180 3.053 3.337 . 0 0 "[ . 1 . 2]" 1
456 2 15 LEU H 2 15 LEU MD2 5.500 . 5.500 3.507 3.363 3.618 . 0 0 "[ . 1 . 2]" 1
457 2 16 TYR HA 2 16 TYR QD 4.300 . 4.300 2.797 1.891 3.090 . 0 0 "[ . 1 . 2]" 1
458 2 18 VAL H 2 18 VAL HB 4.300 . 4.300 3.065 2.509 3.583 . 0 0 "[ . 1 . 2]" 1
459 2 24 PHE H 2 24 PHE QD 5.500 . 5.500 2.685 2.250 3.029 . 0 0 "[ . 1 . 2]" 1
460 1 2 ILE H 1 3 VAL H 4.300 . 4.300 2.738 2.440 2.970 . 0 0 "[ . 1 . 2]" 1
461 1 10 ILE H 2 5 HIS HE1 6.500 . 6.500 5.387 4.282 6.525 0.025 7 0 "[ . 1 . 2]" 1
462 1 12 SER H 1 15 GLN H 5.000 . 5.000 3.985 3.396 4.370 . 0 0 "[ . 1 . 2]" 1
463 1 13 LEU H 1 15 GLN H 5.000 . 5.000 4.821 4.544 5.003 0.003 12 0 "[ . 1 . 2]" 1
464 1 13 LEU MD1 1 14 TYR H 6.000 . 6.000 4.006 2.413 4.990 . 0 0 "[ . 1 . 2]" 1
465 1 13 LEU MD2 1 14 TYR H 6.000 . 6.000 4.362 3.009 5.039 . 0 0 "[ . 1 . 2]" 1
466 1 14 TYR H 1 16 LEU H 4.700 . 4.700 3.875 3.497 4.223 . 0 0 "[ . 1 . 2]" 1
467 1 12 SER HA 1 15 GLN H 5.000 . 5.000 4.964 4.735 5.048 0.048 2 0 "[ . 1 . 2]" 1
468 1 12 SER QB 1 15 GLN H 6.000 . 6.000 3.237 2.498 3.992 . 0 0 "[ . 1 . 2]" 1
469 1 15 GLN H 1 16 LEU HB2 6.500 . 6.500 4.514 4.271 4.972 . 0 0 "[ . 1 . 2]" 1
470 1 15 GLN H 1 16 LEU HB3 6.500 . 6.500 5.588 4.985 5.955 . 0 0 "[ . 1 . 2]" 1
471 1 13 LEU QB 1 15 GLN H 6.500 . 6.500 5.188 4.839 5.614 . 0 0 "[ . 1 . 2]" 1
472 1 16 LEU H 1 18 ASN H 5.000 . 5.000 3.784 3.635 3.882 . 0 0 "[ . 1 . 2]" 1
473 1 16 LEU HA 1 18 ASN H 3.700 . 3.700 3.714 3.641 3.753 0.053 17 0 "[ . 1 . 2]" 1
474 1 15 GLN QB 1 18 ASN H 6.000 . 6.000 4.697 4.561 4.756 . 0 0 "[ . 1 . 2]" 1
475 1 19 TYR H 1 20 CYS QB 6.500 . 6.500 4.080 3.993 4.197 . 0 0 "[ . 1 . 2]" 1
476 1 19 TYR H 1 20 CYS H 2.700 . 2.700 2.316 2.252 2.413 . 0 0 "[ . 1 . 2]" 1
477 1 19 TYR QD 2 24 PHE QB 8.000 . 8.000 5.329 5.020 5.482 . 0 0 "[ . 1 . 2]" 1
478 1 3 VAL MG1 1 19 TYR QD 8.500 . 8.500 8.324 7.584 8.519 0.019 16 0 "[ . 1 . 2]" 1
479 1 2 ILE HA 1 19 TYR QD 7.500 . 7.500 6.235 5.403 6.817 . 0 0 "[ . 1 . 2]" 1
480 1 15 GLN QB 1 19 TYR QE 7.500 . 7.500 3.613 2.861 4.205 . 0 0 "[ . 1 . 2]" 1
481 1 15 GLN QG 1 19 TYR QE 8.500 . 8.500 5.400 4.806 5.837 . 0 0 "[ . 1 . 2]" 1
482 1 20 CYS H 1 21 ASN H 5.000 . 5.000 4.597 4.117 4.710 . 0 0 "[ . 1 . 2]" 1
483 1 13 LEU HG 2 1 PHE QD 6.500 . 6.500 4.605 2.880 5.776 . 0 0 "[ . 1 . 2]" 1
484 2 1 PHE HZ 2 14 ALA HA 5.000 . 5.000 4.685 4.169 5.066 0.066 6 0 "[ . 1 . 2]" 1
485 2 1 PHE HZ 2 14 ALA MB 6.000 . 6.000 4.641 3.810 4.873 . 0 0 "[ . 1 . 2]" 1
486 2 1 PHE QD 2 4 GLN HB2 7.500 . 7.500 4.577 2.763 5.784 . 0 0 "[ . 1 . 2]" 1
487 2 1 PHE QD 2 4 GLN HB3 7.500 . 7.500 5.431 3.986 6.363 . 0 0 "[ . 1 . 2]" 1
488 2 1 PHE QD 2 4 GLN QG 7.500 . 7.500 3.551 2.205 4.801 . 0 0 "[ . 1 . 2]" 1
489 2 1 PHE QD 2 18 VAL MG2 8.000 . 8.000 5.367 4.610 6.070 . 0 0 "[ . 1 . 2]" 1
490 2 1 PHE QD 2 18 VAL MG1 8.000 . 8.000 4.886 3.324 5.928 . 0 0 "[ . 1 . 2]" 1
491 2 1 PHE QE 2 18 VAL MG2 8.000 . 8.000 4.087 3.220 5.035 . 0 0 "[ . 1 . 2]" 1
492 2 1 PHE QE 2 18 VAL MG1 8.000 . 8.000 4.067 2.229 5.736 . 0 0 "[ . 1 . 2]" 1
493 2 2 VAL H 2 3 ASN H 5.000 . 5.000 4.348 3.817 4.645 . 0 0 "[ . 1 . 2]" 1
494 2 5 HIS H 2 6 LEU H 4.300 . 4.300 4.345 3.790 4.460 0.160 4 0 "[ . 1 . 2]" 1
495 2 6 LEU H 2 7 CYS H 4.700 . 4.700 4.337 4.267 4.428 . 0 0 "[ . 1 . 2]" 1
496 2 6 LEU QB 2 7 CYS H 5.000 . 5.000 3.321 3.036 3.526 . 0 0 "[ . 1 . 2]" 1
497 2 7 CYS H 2 11 LEU HA 6.000 . 6.000 4.133 3.904 4.446 . 0 0 "[ . 1 . 2]" 1
498 2 9 SER H 2 12 VAL HB 6.000 . 6.000 6.060 5.974 6.105 0.105 13 0 "[ . 1 . 2]" 1
499 2 9 SER H 2 10 ASP H 3.000 . 3.000 3.008 2.911 3.046 0.046 5 0 "[ . 1 . 2]" 1
500 2 11 LEU H 2 13 GLU H 4.300 . 4.300 4.134 4.007 4.277 . 0 0 "[ . 1 . 2]" 1
501 2 10 ASP HA 2 13 GLU H 3.400 . 3.400 3.385 3.221 3.452 0.052 18 0 "[ . 1 . 2]" 1
502 2 15 LEU H 2 18 VAL MG2 6.500 . 6.500 3.445 3.250 3.934 . 0 0 "[ . 1 . 2]" 1
503 2 15 LEU H 2 18 VAL MG1 6.500 . 6.500 5.387 5.302 5.432 . 0 0 "[ . 1 . 2]" 1
504 2 20 GLY H 2 21 GLU H 5.000 . 5.000 4.600 4.570 4.636 . 0 0 "[ . 1 . 2]" 1
505 2 22 ARG H 2 23 GLY QA 5.500 . 5.500 4.665 4.638 4.683 . 0 0 "[ . 1 . 2]" 1
506 2 19 CYS QB 2 23 GLY H 4.400 . 4.400 3.466 3.323 3.609 . 0 0 "[ . 1 . 2]" 1
507 2 16 TYR QB 2 24 PHE QD 7.500 . 7.500 4.548 4.376 4.768 . 0 0 "[ . 1 . 2]" 1
508 2 15 LEU HG 2 24 PHE QD 6.500 . 6.500 4.426 4.150 4.681 . 0 0 "[ . 1 . 2]" 1
509 2 15 LEU HA 2 24 PHE QD 6.500 . 6.500 4.510 4.410 4.662 . 0 0 "[ . 1 . 2]" 1
510 2 22 ARG QB 2 24 PHE QD 7.000 . 7.000 4.670 4.483 4.832 . 0 0 "[ . 1 . 2]" 1
511 2 15 LEU HG 2 24 PHE QE 6.000 . 6.000 5.231 4.953 5.461 . 0 0 "[ . 1 . 2]" 1
512 2 16 TYR HA 2 24 PHE QE 6.000 . 6.000 2.217 1.882 2.765 . 0 0 "[ . 1 . 2]" 1
513 2 12 VAL HB 2 24 PHE QD 7.000 . 7.000 6.292 6.178 6.501 . 0 0 "[ . 1 . 2]" 1
514 2 24 PHE QD 2 25 PHE HA 7.000 . 7.000 2.912 2.737 3.176 . 0 0 "[ . 1 . 2]" 1
515 2 24 PHE H 2 25 PHE H 4.400 . 4.400 4.503 4.412 4.580 0.180 16 0 "[ . 1 . 2]" 1
516 2 25 PHE H 2 26 TYR H 5.000 . 5.000 3.657 3.397 3.932 . 0 0 "[ . 1 . 2]" 1
517 1 19 TYR QB 2 25 PHE QD 8.000 . 8.000 5.606 4.219 6.366 . 0 0 "[ . 1 . 2]" 1
518 2 25 PHE QD 2 26 TYR HA 8.000 . 8.000 4.696 3.757 5.297 . 0 0 "[ . 1 . 2]" 1
519 2 25 PHE QD 2 27 THR MG 8.500 . 8.500 4.274 2.652 6.069 . 0 0 "[ . 1 . 2]" 1
520 2 25 PHE QE 2 27 THR MG 8.500 . 8.500 4.475 3.371 5.594 . 0 0 "[ . 1 . 2]" 1
521 1 3 VAL HB 2 26 TYR QD 7.500 . 7.500 4.613 4.184 5.059 . 0 0 "[ . 1 . 2]" 1
522 1 3 VAL HB 2 26 TYR QE 7.500 . 7.500 5.005 4.332 5.606 . 0 0 "[ . 1 . 2]" 1
523 2 12 VAL HB 2 26 TYR QD 7.500 . 7.500 6.096 5.298 6.566 . 0 0 "[ . 1 . 2]" 1
524 1 2 ILE MD 2 26 TYR QE 8.500 . 8.500 5.697 4.599 6.205 . 0 0 "[ . 1 . 2]" 1
525 2 12 VAL HB 2 26 TYR QE 7.500 . 7.500 5.948 5.151 6.345 . 0 0 "[ . 1 . 2]" 1
526 1 2 ILE MD 1 19 TYR QB 7.000 . 7.000 3.624 2.936 4.676 . 0 0 "[ . 1 . 2]" 1
527 1 2 ILE MD 1 16 LEU HA 7.000 . 7.000 3.371 2.911 4.688 . 0 0 "[ . 1 . 2]" 1
528 1 2 ILE MD 2 26 TYR HA 5.500 . 5.500 3.378 2.479 4.440 . 0 0 "[ . 1 . 2]" 1
529 1 2 ILE MG 2 26 TYR HA 5.500 . 5.500 3.552 2.916 4.163 . 0 0 "[ . 1 . 2]" 1
530 1 6 CYS HA 1 10 ILE HA 3.700 . 3.700 3.550 3.205 3.729 0.029 16 0 "[ . 1 . 2]" 1
531 1 7 CYS HA 1 8 THR MG 6.500 . 6.500 5.292 5.039 5.561 . 0 0 "[ . 1 . 2]" 1
532 1 4 GLU HA 1 7 CYS HA 6.000 . 6.000 5.665 5.140 6.045 0.045 5 0 "[ . 1 . 2]" 1
533 1 13 LEU HA 1 16 LEU HG 6.000 . 6.000 4.755 4.352 5.064 . 0 0 "[ . 1 . 2]" 1
534 1 13 LEU HA 1 16 LEU MD1 6.000 . 6.000 4.135 3.476 4.819 . 0 0 "[ . 1 . 2]" 1
535 1 13 LEU HA 1 16 LEU MD2 6.000 . 6.000 2.965 2.341 3.378 . 0 0 "[ . 1 . 2]" 1
536 1 13 LEU HA 2 18 VAL MG2 6.000 . 6.000 3.894 3.000 4.760 . 0 0 "[ . 1 . 2]" 1
537 1 13 LEU HA 2 18 VAL MG1 6.000 . 6.000 3.090 2.473 3.796 . 0 0 "[ . 1 . 2]" 1
538 1 16 LEU HA 1 19 TYR QB 6.000 . 6.000 3.536 3.304 3.807 . 0 0 "[ . 1 . 2]" 1
539 1 17 GLU HA 1 20 CYS QB 6.000 . 6.000 3.673 3.212 4.038 . 0 0 "[ . 1 . 2]" 1
540 1 17 GLU HA 2 15 LEU MD2 5.000 . 5.000 3.882 3.584 4.155 . 0 0 "[ . 1 . 2]" 1
541 1 20 CYS HA 2 24 PHE HA 2.700 . 2.700 2.588 2.333 2.735 0.035 14 0 "[ . 1 . 2]" 1
542 1 20 CYS HA 2 15 LEU HA 6.300 . 6.300 6.304 6.159 6.364 0.064 20 0 "[ . 1 . 2]" 1
543 2 15 LEU HA 2 24 PHE HA 6.500 . 6.500 6.203 6.116 6.290 . 0 0 "[ . 1 . 2]" 1
544 2 2 VAL MG2 2 4 GLN HA 6.500 . 6.500 5.104 4.363 5.397 . 0 0 "[ . 1 . 2]" 1
545 2 2 VAL MG1 2 4 GLN HA 6.500 . 6.500 4.544 3.680 5.489 . 0 0 "[ . 1 . 2]" 1
546 1 10 ILE QG 2 5 HIS HA 6.500 . 6.500 4.585 4.214 5.226 . 0 0 "[ . 1 . 2]" 1
547 1 10 ILE HA 2 5 HIS HA 3.400 . 3.400 3.295 2.866 3.457 0.057 15 0 "[ . 1 . 2]" 1
548 2 6 LEU HA 2 11 LEU HB2 6.500 . 6.500 5.121 4.895 5.380 . 0 0 "[ . 1 . 2]" 1
549 2 6 LEU HA 2 11 LEU HB3 6.500 . 6.500 6.204 5.891 6.576 0.076 4 0 "[ . 1 . 2]" 1
550 2 6 LEU QB 2 7 CYS HA 6.500 . 6.500 4.061 3.947 4.205 . 0 0 "[ . 1 . 2]" 1
551 2 6 LEU HA 2 7 CYS HA 4.500 . 4.500 4.451 4.421 4.479 . 0 0 "[ . 1 . 2]" 1
552 2 7 CYS HA 2 11 LEU HA 5.000 . 5.000 5.050 4.807 5.125 0.125 3 0 "[ . 1 . 2]" 1
553 2 6 LEU MD2 2 10 ASP HA 6.500 . 6.500 5.055 4.091 5.407 . 0 0 "[ . 1 . 2]" 1
554 2 15 LEU QB 2 26 TYR HA 6.500 . 6.500 5.581 5.426 5.742 . 0 0 "[ . 1 . 2]" 1
555 2 15 LEU MD1 2 26 TYR HA 6.500 . 6.500 3.053 2.828 3.194 . 0 0 "[ . 1 . 2]" 1
556 2 15 LEU MD2 2 26 TYR HA 6.500 . 6.500 4.213 3.940 4.456 . 0 0 "[ . 1 . 2]" 1
557 2 15 LEU QB 2 16 TYR HA 5.000 . 5.000 3.954 3.862 3.996 . 0 0 "[ . 1 . 2]" 1
558 2 16 TYR HA 2 19 CYS QB 5.500 . 5.500 4.036 3.902 4.173 . 0 0 "[ . 1 . 2]" 1
559 2 17 LEU HA 2 18 VAL HA 5.000 . 5.000 4.795 4.748 4.828 . 0 0 "[ . 1 . 2]" 1
560 2 18 VAL HA 2 19 CYS HA 5.000 . 5.000 4.576 4.534 4.618 . 0 0 "[ . 1 . 2]" 1
561 2 19 CYS HA 2 22 ARG QG 6.000 . 6.000 3.120 2.339 4.454 . 0 0 "[ . 1 . 2]" 1
562 2 18 VAL HB 2 19 CYS QB 5.500 . 5.500 3.994 3.587 4.530 . 0 0 "[ . 1 . 2]" 1
563 1 19 TYR QB 2 24 PHE HA 5.300 . 5.300 3.964 3.818 4.136 . 0 0 "[ . 1 . 2]" 1
564 1 2 ILE H 1 2 ILE HA 3.000 . 3.000 2.849 2.764 2.942 . 0 0 "[ . 1 . 2]" 1
565 1 2 ILE HA 1 2 ILE HB 3.000 . 3.000 2.466 2.415 2.529 . 0 0 "[ . 1 . 2]" 1
566 1 3 VAL H 1 3 VAL HA 3.000 . 3.000 2.874 2.778 2.959 . 0 0 "[ . 1 . 2]" 1
567 1 4 GLU H 1 4 GLU HA 3.000 . 3.000 2.878 2.828 2.948 . 0 0 "[ . 1 . 2]" 1
568 1 5 GLN H 1 5 GLN HA 3.000 . 3.000 2.837 2.732 2.955 . 0 0 "[ . 1 . 2]" 1
569 1 6 CYS H 1 6 CYS HA 3.000 . 3.000 2.953 2.945 2.957 . 0 0 "[ . 1 . 2]" 1
570 1 7 CYS H 1 7 CYS HA 3.000 . 3.000 2.931 2.868 2.949 . 0 0 "[ . 1 . 2]" 1
571 1 8 THR H 1 8 THR HA 3.000 . 3.000 2.905 2.768 2.961 . 0 0 "[ . 1 . 2]" 1
572 1 8 THR HA 1 8 THR HB 3.000 . 3.000 2.686 2.544 2.975 . 0 0 "[ . 1 . 2]" 1
573 1 9 SER H 1 9 SER HA 3.000 . 3.000 2.898 2.758 2.988 . 0 0 "[ . 1 . 2]" 1
574 1 10 ILE H 1 10 ILE HA 3.000 . 3.000 2.976 2.933 2.995 . 0 0 "[ . 1 . 2]" 1
575 1 10 ILE HA 1 10 ILE HB 3.000 . 3.000 3.027 3.019 3.032 0.032 14 0 "[ . 1 . 2]" 1
576 1 11 CYS H 1 11 CYS HA 3.000 . 3.000 2.974 2.914 2.991 . 0 0 "[ . 1 . 2]" 1
577 1 12 SER H 1 12 SER HA 3.000 . 3.000 2.972 2.925 2.992 . 0 0 "[ . 1 . 2]" 1
578 1 13 LEU H 1 13 LEU HA 3.000 . 3.000 2.799 2.755 2.852 . 0 0 "[ . 1 . 2]" 1
579 1 15 GLN H 1 15 GLN HA 3.000 . 3.000 2.887 2.860 2.925 . 0 0 "[ . 1 . 2]" 1
580 1 16 LEU H 1 16 LEU HA 3.000 . 3.000 2.887 2.870 2.898 . 0 0 "[ . 1 . 2]" 1
581 1 17 GLU H 1 17 GLU HA 3.000 . 3.000 2.899 2.841 2.928 . 0 0 "[ . 1 . 2]" 1
582 1 18 ASN H 1 18 ASN HA 3.000 . 3.000 2.914 2.898 2.928 . 0 0 "[ . 1 . 2]" 1
583 1 19 TYR H 1 19 TYR HA 3.000 . 3.000 2.951 2.939 2.957 . 0 0 "[ . 1 . 2]" 1
584 1 20 CYS H 1 20 CYS HA 3.000 . 3.000 2.784 2.761 2.837 . 0 0 "[ . 1 . 2]" 1
585 1 21 ASN H 1 21 ASN HA 3.000 . 3.000 2.680 2.345 2.992 . 0 0 "[ . 1 . 2]" 1
586 2 2 VAL H 2 2 VAL HA 3.000 . 3.000 2.933 2.922 2.985 . 0 0 "[ . 1 . 2]" 1
587 2 3 ASN H 2 3 ASN HA 3.000 . 3.000 2.631 2.367 2.799 . 0 0 "[ . 1 . 2]" 1
588 2 4 GLN H 2 4 GLN HA 3.000 . 3.000 2.932 2.895 2.993 . 0 0 "[ . 1 . 2]" 1
589 2 7 CYS H 2 7 CYS HA 3.000 . 3.000 2.967 2.941 2.990 . 0 0 "[ . 1 . 2]" 1
590 2 8 DAL HA 2 8 DAL HB1 4.000 . 4.000 2.770 2.268 2.998 . 0 0 "[ . 1 . 2]" 1
591 2 9 SER H 2 9 SER HA 3.000 . 3.000 2.740 2.725 2.755 . 0 0 "[ . 1 . 2]" 1
592 2 10 ASP H 2 10 ASP HA 3.000 . 3.000 2.945 2.929 2.954 . 0 0 "[ . 1 . 2]" 1
593 2 11 LEU H 2 11 LEU HA 3.000 . 3.000 2.813 2.775 2.874 . 0 0 "[ . 1 . 2]" 1
594 2 12 VAL H 2 12 VAL HA 3.000 . 3.000 2.855 2.827 2.877 . 0 0 "[ . 1 . 2]" 1
595 2 13 GLU H 2 13 GLU HA 3.000 . 3.000 2.804 2.778 2.828 . 0 0 "[ . 1 . 2]" 1
596 2 14 ALA H 2 14 ALA HA 3.000 . 3.000 2.907 2.885 2.931 . 0 0 "[ . 1 . 2]" 1
597 2 15 LEU H 2 15 LEU HA 3.000 . 3.000 2.814 2.797 2.852 . 0 0 "[ . 1 . 2]" 1
598 2 16 TYR H 2 16 TYR HA 3.000 . 3.000 2.864 2.790 2.895 . 0 0 "[ . 1 . 2]" 1
599 2 17 LEU H 2 17 LEU HA 3.000 . 3.000 2.920 2.886 2.955 . 0 0 "[ . 1 . 2]" 1
600 2 18 VAL H 2 18 VAL HA 3.000 . 3.000 2.867 2.808 2.917 . 0 0 "[ . 1 . 2]" 1
601 2 19 CYS H 2 19 CYS HA 3.000 . 3.000 2.975 2.943 2.991 . 0 0 "[ . 1 . 2]" 1
602 2 21 GLU H 2 21 GLU HA 3.000 . 3.000 2.871 2.862 2.880 . 0 0 "[ . 1 . 2]" 1
603 2 24 PHE H 2 24 PHE HA 3.000 . 3.000 2.976 2.941 2.990 . 0 0 "[ . 1 . 2]" 1
604 2 25 PHE H 2 25 PHE HA 3.000 . 3.000 2.948 2.924 2.983 . 0 0 "[ . 1 . 2]" 1
605 2 30 THR H 2 30 THR HA 3.000 . 3.000 2.796 2.346 2.993 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 44
_Distance_constraint_stats_list.Viol_count 124
_Distance_constraint_stats_list.Viol_total 42.321
_Distance_constraint_stats_list.Viol_max 0.063
_Distance_constraint_stats_list.Viol_rms 0.0075
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0171
_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 6 CYS 0.042 0.031 19 0 "[ . 1 . 2]"
1 11 CYS 0.521 0.063 2 0 "[ . 1 . 2]"
1 12 SER 0.127 0.047 9 0 "[ . 1 . 2]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TYR 0.213 0.043 11 0 "[ . 1 . 2]"
1 15 GLN 0.269 0.031 11 0 "[ . 1 . 2]"
1 16 LEU 0.079 0.047 9 0 "[ . 1 . 2]"
1 17 GLU 0.323 0.043 11 0 "[ . 1 . 2]"
1 18 ASN 0.207 0.031 11 0 "[ . 1 . 2]"
1 19 TYR 0.015 0.015 6 0 "[ . 1 . 2]"
1 20 CYS 0.110 0.039 17 0 "[ . 1 . 2]"
1 21 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
2 4 GLN 0.521 0.063 2 0 "[ . 1 . 2]"
2 6 LEU 0.042 0.031 19 0 "[ . 1 . 2]"
2 7 CYS 0.048 0.028 3 0 "[ . 1 . 2]"
2 8 DAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 SER 0.184 0.036 4 0 "[ . 1 . 2]"
2 10 ASP 0.048 0.028 3 0 "[ . 1 . 2]"
2 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 12 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 13 GLU 0.318 0.036 4 0 "[ . 1 . 2]"
2 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 16 TYR 0.249 0.032 8 0 "[ . 1 . 2]"
2 17 LEU 0.135 0.034 19 0 "[ . 1 . 2]"
2 18 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 20 GLY 0.516 0.032 8 0 "[ . 1 . 2]"
2 23 GLY 0.268 0.024 15 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 SER O 1 15 GLN H 2.600 . 2.600 2.526 2.186 2.614 0.014 6 0 "[ . 1 . 2]" 2
2 1 12 SER O 1 15 GLN N 3.300 . 3.300 3.047 2.756 3.280 . 0 0 "[ . 1 . 2]" 2
3 1 12 SER O 1 16 LEU H 2.600 . 2.600 2.215 1.978 2.483 . 0 0 "[ . 1 . 2]" 2
4 1 12 SER O 1 16 LEU N 3.300 . 3.300 3.132 2.871 3.347 0.047 9 0 "[ . 1 . 2]" 2
5 1 13 LEU O 1 17 GLU H 2.600 . 2.600 1.614 1.487 1.948 . 0 0 "[ . 1 . 2]" 2
6 1 13 LEU O 1 17 GLU N 3.300 . 3.300 2.528 2.418 2.810 . 0 0 "[ . 1 . 2]" 2
7 1 14 TYR O 1 17 GLU H 2.600 . 2.600 2.594 2.455 2.643 0.043 11 0 "[ . 1 . 2]" 2
8 1 14 TYR O 1 17 GLU N 3.300 . 3.300 3.168 3.040 3.305 0.005 2 0 "[ . 1 . 2]" 2
9 1 15 GLN O 1 18 ASN H 2.600 . 2.600 2.489 2.348 2.552 . 0 0 "[ . 1 . 2]" 2
10 1 15 GLN O 1 18 ASN N 3.300 . 3.300 3.290 3.110 3.331 0.031 11 0 "[ . 1 . 2]" 2
11 1 16 LEU O 1 19 TYR H 2.600 . 2.600 2.129 1.732 2.365 . 0 0 "[ . 1 . 2]" 2
12 1 16 LEU O 1 19 TYR N 3.300 . 3.300 3.074 2.682 3.315 0.015 6 0 "[ . 1 . 2]" 2
13 1 17 GLU O 1 20 CYS H 2.600 . 2.600 2.330 2.185 2.434 . 0 0 "[ . 1 . 2]" 2
14 1 17 GLU O 1 20 CYS N 3.300 . 3.300 3.246 3.121 3.339 0.039 17 0 "[ . 1 . 2]" 2
15 1 21 ASN H 2 23 GLY O 2.600 . 2.600 1.902 1.560 2.272 . 0 0 "[ . 1 . 2]" 2
16 1 21 ASN N 2 23 GLY O 3.300 . 3.300 2.419 2.407 2.434 . 0 0 "[ . 1 . 2]" 2
17 1 11 CYS H 2 4 GLN O 2.600 . 2.600 2.447 2.100 2.608 0.008 14 0 "[ . 1 . 2]" 2
18 1 11 CYS N 2 4 GLN O 3.300 . 3.300 3.285 2.870 3.363 0.063 2 0 "[ . 1 . 2]" 2
19 2 7 CYS O 2 10 ASP H 2.600 . 2.600 2.159 1.601 2.438 . 0 0 "[ . 1 . 2]" 2
20 2 7 CYS O 2 10 ASP N 3.300 . 3.300 3.087 2.550 3.328 0.028 3 0 "[ . 1 . 2]" 2
21 2 8 DAL O 2 11 LEU H 2.600 . 2.600 2.158 1.803 2.392 . 0 0 "[ . 1 . 2]" 2
22 2 8 DAL O 2 11 LEU N 3.300 . 3.300 2.580 2.406 2.733 . 0 0 "[ . 1 . 2]" 2
23 2 8 DAL O 2 12 VAL H 2.600 . 2.600 1.997 1.877 2.121 . 0 0 "[ . 1 . 2]" 2
24 2 8 DAL O 2 12 VAL N 3.300 . 3.300 2.891 2.783 2.967 . 0 0 "[ . 1 . 2]" 2
25 2 9 SER O 2 13 GLU H 2.600 . 2.600 2.380 2.155 2.501 . 0 0 "[ . 1 . 2]" 2
26 2 9 SER O 2 13 GLU N 3.300 . 3.300 3.247 3.047 3.336 0.036 4 0 "[ . 1 . 2]" 2
27 2 10 ASP O 2 14 ALA H 2.600 . 2.600 1.891 1.585 2.259 . 0 0 "[ . 1 . 2]" 2
28 2 10 ASP O 2 14 ALA N 3.300 . 3.300 2.682 2.463 2.990 . 0 0 "[ . 1 . 2]" 2
29 2 11 LEU O 2 15 LEU H 2.600 . 2.600 2.122 2.025 2.171 . 0 0 "[ . 1 . 2]" 2
30 2 11 LEU O 2 15 LEU N 3.300 . 3.300 3.082 2.978 3.144 . 0 0 "[ . 1 . 2]" 2
31 2 12 VAL O 2 16 TYR H 2.600 . 2.600 1.765 1.511 2.012 . 0 0 "[ . 1 . 2]" 2
32 2 12 VAL O 2 16 TYR N 3.300 . 3.300 2.653 2.447 2.818 . 0 0 "[ . 1 . 2]" 2
33 2 13 GLU O 2 17 LEU H 2.600 . 2.600 2.382 2.127 2.510 . 0 0 "[ . 1 . 2]" 2
34 2 13 GLU O 2 17 LEU N 3.300 . 3.300 3.283 3.092 3.334 0.034 19 0 "[ . 1 . 2]" 2
35 2 14 ALA O 2 18 VAL H 2.600 . 2.600 1.733 1.477 1.968 . 0 0 "[ . 1 . 2]" 2
36 2 14 ALA O 2 18 VAL N 3.300 . 3.300 2.665 2.452 2.874 . 0 0 "[ . 1 . 2]" 2
37 2 15 LEU O 2 19 CYS H 2.600 . 2.600 1.745 1.559 2.066 . 0 0 "[ . 1 . 2]" 2
38 2 15 LEU O 2 19 CYS N 3.300 . 3.300 2.576 2.422 2.872 . 0 0 "[ . 1 . 2]" 2
39 2 16 TYR O 2 20 GLY H 2.600 . 2.600 2.588 2.304 2.632 0.032 8 0 "[ . 1 . 2]" 2
40 2 16 TYR O 2 20 GLY N 3.300 . 3.300 2.677 2.448 2.833 . 0 0 "[ . 1 . 2]" 2
41 1 6 CYS O 2 6 LEU H 2.600 . 2.600 2.009 1.742 2.631 0.031 19 0 "[ . 1 . 2]" 2
42 1 6 CYS O 2 6 LEU N 3.300 . 3.300 2.919 2.591 3.312 0.012 17 0 "[ . 1 . 2]" 2
43 2 20 GLY O 2 23 GLY H 2.600 . 2.600 2.337 2.252 2.360 . 0 0 "[ . 1 . 2]" 2
44 2 20 GLY O 2 23 GLY N 3.300 . 3.300 3.307 3.207 3.324 0.024 15 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 3:33:04 PM GMT (wattos1)