NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
440438 |
2k91   |
16027 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k91
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 483
_Distance_constraint_stats_list.Viol_count 1446
_Distance_constraint_stats_list.Viol_total 4002.216
_Distance_constraint_stats_list.Viol_max 1.330
_Distance_constraint_stats_list.Viol_rms 0.1069
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0207
_Distance_constraint_stats_list.Viol_average_violations_only 0.1384
_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 1 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 27.244 1.131 13 18 "[****.*** **-+*******]"
1 3 VAL 1.261 0.174 13 0 "[ . 1 . 2]"
1 4 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLN 1.747 0.112 15 0 "[ . 1 . 2]"
1 6 CYS 0.717 0.066 5 0 "[ . 1 . 2]"
1 7 CYS 3.831 0.174 13 0 "[ . 1 . 2]"
1 8 THR 0.407 0.067 15 0 "[ . 1 . 2]"
1 9 SER 0.672 0.078 15 0 "[ . 1 . 2]"
1 10 ILE 1.602 0.286 17 0 "[ . 1 . 2]"
1 11 CYS 0.037 0.031 10 0 "[ . 1 . 2]"
1 12 SER 1.152 0.103 18 0 "[ . 1 . 2]"
1 13 LEU 19.127 1.145 17 6 "[* **. 1 .-+* 2]"
1 14 TYR 10.415 0.841 18 4 "[ -* . 1 . +*2]"
1 15 GLN 10.665 0.628 3 3 "[ -+ . 1 . *2]"
1 16 LEU 35.423 1.330 11 13 "[** * -***+* ** * *2]"
1 17 GLU 0.102 0.033 20 0 "[ . 1 . 2]"
1 18 ASN 11.806 0.868 17 8 "[ * . - *1 * * +**2]"
1 19 TYR 92.982 1.330 11 20 [**********+-********]
1 20 CYS 1.979 0.137 7 0 "[ . 1 . 2]"
1 21 ASN 1.193 0.137 7 0 "[ . 1 . 2]"
2 1 PHE 20.991 1.145 17 11 "[* **** *1* *.*+- 2]"
2 2 VAL 0.313 0.114 19 0 "[ . 1 . 2]"
2 3 ASN 1.808 0.286 17 0 "[ . 1 . 2]"
2 4 GLN 1.600 0.078 1 0 "[ . 1 . 2]"
2 5 HIS 1.786 0.078 1 0 "[ . 1 . 2]"
2 6 LEU 3.027 0.543 3 1 "[ + . 1 . 2]"
2 7 CYS 0.845 0.107 14 0 "[ . 1 . 2]"
2 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 SER 1.818 0.072 16 0 "[ . 1 . 2]"
2 10 ASP 6.533 0.147 10 0 "[ . 1 . 2]"
2 11 LEU 4.377 0.147 10 0 "[ . 1 . 2]"
2 12 VAL 4.849 0.195 10 0 "[ . 1 . 2]"
2 13 GLU 6.677 0.195 10 0 "[ . 1 . 2]"
2 14 ALA 4.580 0.150 6 0 "[ . 1 . 2]"
2 15 LEU 37.827 1.299 18 20 [****************-+**]
2 16 TYR 3.658 0.873 10 1 "[ . + . 2]"
2 17 LEU 5.299 0.873 10 1 "[ . + . 2]"
2 18 VAL 16.171 0.818 5 7 "[ *+* *1* *. - 2]"
2 19 CYS 6.950 0.281 10 0 "[ . 1 . 2]"
2 20 GLY 0.010 0.010 1 0 "[ . 1 . 2]"
2 21 GLU 0.670 0.039 10 0 "[ . 1 . 2]"
2 22 ARG 2.791 0.281 10 0 "[ . 1 . 2]"
2 23 GLY 0.069 0.032 9 0 "[ . 1 . 2]"
2 24 ALA 2.787 1.005 9 2 "[- . +1 . 2]"
2 25 PHE 1.252 0.080 14 0 "[ . 1 . 2]"
2 26 TYR 15.053 1.160 8 9 "[* **-+*1 ** . * 2]"
2 27 THR 5.441 1.160 8 5 "[* - + 1 ** . 2]"
2 28 LYS 1.246 0.279 10 0 "[ . 1 . 2]"
2 29 PRO 1.246 0.279 10 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 1 GLY QA 1 2 ILE H 3.700 . 3.700 2.407 2.110 2.859 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE MG 1 3 VAL HA 6.000 . 6.000 3.651 2.967 3.932 . 0 0 "[ . 1 . 2]" 1
3 1 3 VAL HA 1 7 CYS HB2 6.000 . 6.000 4.079 3.690 4.327 . 0 0 "[ . 1 . 2]" 1
4 1 3 VAL HA 2 11 LEU MD2 6.000 . 6.000 3.742 2.935 4.815 . 0 0 "[ . 1 . 2]" 1
5 1 3 VAL HA 1 4 GLU H 3.400 . 3.400 3.224 3.003 3.399 . 0 0 "[ . 1 . 2]" 1
6 1 3 VAL MG1 1 4 GLU H 5.000 . 5.000 4.096 3.952 4.252 . 0 0 "[ . 1 . 2]" 1
7 1 3 VAL MG2 1 4 GLU H 4.400 . 4.400 2.912 2.275 3.386 . 0 0 "[ . 1 . 2]" 1
8 1 5 GLN HA 1 7 CYS HB3 6.000 . 6.000 6.069 6.027 6.112 0.112 15 0 "[ . 1 . 2]" 1
9 1 5 GLN HA 1 7 CYS HB2 6.000 . 6.000 5.265 5.166 5.397 . 0 0 "[ . 1 . 2]" 1
10 1 5 GLN HA 1 8 THR HB 5.000 . 5.000 4.171 3.094 4.860 . 0 0 "[ . 1 . 2]" 1
11 1 5 GLN HA 1 8 THR MG 3.700 . 3.700 1.977 1.733 2.854 0.067 15 0 "[ . 1 . 2]" 1
12 1 3 VAL MG2 1 5 GLN QG 7.000 2.700 7.000 5.162 4.979 5.211 . 0 0 "[ . 1 . 2]" 1
13 1 6 CYS HA 1 10 ILE HA 5.000 . 5.000 3.446 1.922 4.320 . 0 0 "[ . 1 . 2]" 1
14 1 6 CYS HA 1 11 CYS QB 4.400 . 4.400 2.873 1.912 4.002 . 0 0 "[ . 1 . 2]" 1
15 1 6 CYS HA 2 6 LEU MD1 6.000 . 6.000 3.496 3.039 3.798 . 0 0 "[ . 1 . 2]" 1
16 1 6 CYS HA 2 6 LEU MD2 6.000 . 6.000 4.490 3.928 4.795 . 0 0 "[ . 1 . 2]" 1
17 1 6 CYS HB3 2 6 LEU MD1 4.700 . 4.700 2.656 2.113 2.958 . 0 0 "[ . 1 . 2]" 1
18 1 6 CYS HB3 2 6 LEU MD2 4.700 . 4.700 2.827 2.227 3.178 . 0 0 "[ . 1 . 2]" 1
19 1 6 CYS HB2 2 6 LEU MD1 4.700 . 4.700 3.741 3.662 3.785 . 0 0 "[ . 1 . 2]" 1
20 1 6 CYS HB2 2 6 LEU MD2 4.700 . 4.700 3.310 3.003 3.750 . 0 0 "[ . 1 . 2]" 1
21 1 3 VAL MG1 1 7 CYS HA 6.000 . 6.000 4.961 4.715 5.038 . 0 0 "[ . 1 . 2]" 1
22 1 3 VAL MG2 1 7 CYS HA 6.000 . 6.000 4.276 3.963 4.898 . 0 0 "[ . 1 . 2]" 1
23 1 7 CYS HA 2 5 HIS HA 5.000 . 5.000 4.232 3.837 4.521 . 0 0 "[ . 1 . 2]" 1
24 1 7 CYS HA 2 5 HIS HB3 6.000 . 6.000 4.028 3.389 4.511 . 0 0 "[ . 1 . 2]" 1
25 1 7 CYS HA 2 5 HIS HB2 6.000 . 6.000 5.482 4.781 6.020 0.020 9 0 "[ . 1 . 2]" 1
26 1 7 CYS HA 2 6 LEU MD1 5.300 . 5.300 3.392 2.970 3.688 . 0 0 "[ . 1 . 2]" 1
27 1 7 CYS HA 2 6 LEU MD2 4.400 . 4.400 3.396 3.372 3.452 . 0 0 "[ . 1 . 2]" 1
28 1 7 CYS HA 2 11 LEU MD1 6.000 . 6.000 4.647 3.699 4.887 . 0 0 "[ . 1 . 2]" 1
29 1 7 CYS HA 2 11 LEU MD2 6.000 . 6.000 3.901 3.296 4.844 . 0 0 "[ . 1 . 2]" 1
30 1 3 VAL MG1 1 7 CYS HB3 6.300 . 6.300 5.191 4.808 5.315 . 0 0 "[ . 1 . 2]" 1
31 1 3 VAL MG2 1 7 CYS HB3 5.400 . 5.400 3.188 2.680 3.867 . 0 0 "[ . 1 . 2]" 1
32 1 3 VAL MG1 1 7 CYS HB2 5.400 . 5.400 4.073 3.739 4.205 . 0 0 "[ . 1 . 2]" 1
33 1 3 VAL MG2 1 7 CYS HB2 5.400 . 5.400 2.152 1.826 2.960 0.174 13 0 "[ . 1 . 2]" 1
34 1 7 CYS HB3 2 6 LEU MD1 7.800 2.300 7.800 5.786 5.395 6.006 . 0 0 "[ . 1 . 2]" 1
35 1 7 CYS HB3 2 6 LEU MD2 7.000 . 7.000 5.421 5.275 5.523 . 0 0 "[ . 1 . 2]" 1
36 1 7 CYS HB2 2 6 LEU MD1 7.000 . 7.000 5.511 5.245 5.613 . 0 0 "[ . 1 . 2]" 1
37 1 7 CYS HB2 2 6 LEU MD2 7.000 . 7.000 4.957 4.787 5.143 . 0 0 "[ . 1 . 2]" 1
38 1 7 CYS H 1 8 THR H 2.700 . 2.700 2.606 2.235 2.730 0.030 13 0 "[ . 1 . 2]" 1
39 1 7 CYS HB3 1 8 THR H 6.000 . 6.000 3.224 2.565 4.045 . 0 0 "[ . 1 . 2]" 1
40 1 7 CYS HB2 1 8 THR H 6.000 . 6.000 3.105 2.611 3.901 . 0 0 "[ . 1 . 2]" 1
41 1 8 THR H 1 9 SER H 2.700 . 2.700 2.486 2.114 2.727 0.027 10 0 "[ . 1 . 2]" 1
42 1 9 SER HB3 1 10 ILE QG 5.000 . 5.000 4.048 3.667 4.166 . 0 0 "[ . 1 . 2]" 1
43 1 9 SER HB2 1 10 ILE QG 4.700 . 4.700 3.023 2.182 3.550 . 0 0 "[ . 1 . 2]" 1
44 1 8 THR HA 1 9 SER H 3.700 . 3.700 3.538 3.330 3.583 . 0 0 "[ . 1 . 2]" 1
45 1 9 SER HB3 1 10 ILE H 3.700 . 3.700 3.170 3.009 3.387 . 0 0 "[ . 1 . 2]" 1
46 1 9 SER HB2 1 10 ILE H 3.700 . 3.700 1.886 1.820 2.127 . 0 0 "[ . 1 . 2]" 1
47 1 10 ILE HA 1 11 CYS H 2.700 . 2.700 2.469 2.195 2.731 0.031 10 0 "[ . 1 . 2]" 1
48 1 12 SER HA 1 13 LEU QB 6.000 . 6.000 4.434 4.179 4.792 . 0 0 "[ . 1 . 2]" 1
49 1 12 SER H 1 15 GLN HB3 4.400 . 4.400 3.344 3.015 3.629 . 0 0 "[ . 1 . 2]" 1
50 1 12 SER H 1 15 GLN HB2 4.400 . 4.400 4.383 3.993 4.503 0.103 18 0 "[ . 1 . 2]" 1
51 1 12 SER H 1 15 GLN H 5.000 . 5.000 4.133 3.897 4.471 . 0 0 "[ . 1 . 2]" 1
52 1 13 LEU HA 1 16 LEU QB 4.400 . 4.400 2.429 2.139 2.767 . 0 0 "[ . 1 . 2]" 1
53 1 13 LEU HA 1 16 LEU QD . . 3.700 2.442 1.808 2.980 . 0 0 "[ . 1 . 2]" 1
54 1 13 LEU HA 1 16 LEU HG 5.000 . 5.000 3.470 2.674 4.848 . 0 0 "[ . 1 . 2]" 1
55 1 13 LEU QB 2 18 VAL MG1 5.400 . 5.400 2.319 1.592 3.533 0.408 3 0 "[ . 1 . 2]" 1
56 1 13 LEU QB 2 18 VAL MG2 7.000 . 7.000 4.117 3.071 5.190 . 0 0 "[ . 1 . 2]" 1
57 1 12 SER HA 1 13 LEU H 2.700 . 2.700 2.223 2.194 2.312 . 0 0 "[ . 1 . 2]" 1
58 1 12 SER HB3 1 13 LEU H 4.300 . 4.300 3.918 3.555 4.085 . 0 0 "[ . 1 . 2]" 1
59 1 12 SER HB2 1 13 LEU H 4.300 . 4.300 3.437 2.880 3.734 . 0 0 "[ . 1 . 2]" 1
60 1 12 SER H 1 13 LEU H 5.000 . 5.000 4.484 4.305 4.619 . 0 0 "[ . 1 . 2]" 1
61 1 13 LEU H 1 14 TYR H 2.700 . 2.700 2.733 2.607 2.798 0.098 19 0 "[ . 1 . 2]" 1
62 1 13 LEU MD1 1 14 TYR HA 6.000 . 6.000 4.132 3.024 5.005 . 0 0 "[ . 1 . 2]" 1
63 1 13 LEU MD2 1 14 TYR HA 6.000 . 6.000 3.549 2.394 5.044 . 0 0 "[ . 1 . 2]" 1
64 1 14 TYR HA 1 15 GLN HB3 5.500 . 5.500 5.551 5.520 5.607 0.107 12 0 "[ . 1 . 2]" 1
65 1 14 TYR HA 1 16 LEU QB 6.000 . 6.000 4.565 4.454 5.175 . 0 0 "[ . 1 . 2]" 1
66 1 14 TYR HA 1 17 GLU QG 6.000 . 6.000 4.312 1.849 5.265 . 0 0 "[ . 1 . 2]" 1
67 1 14 TYR HA 2 18 VAL MG1 6.000 . 6.000 4.439 3.929 4.963 . 0 0 "[ . 1 . 2]" 1
68 1 14 TYR HA 2 18 VAL MG2 6.000 . 6.000 4.640 4.343 4.927 . 0 0 "[ . 1 . 2]" 1
69 1 14 TYR QD 1 15 GLN HA 5.400 . 5.400 3.066 2.497 4.086 . 0 0 "[ . 1 . 2]" 1
70 1 12 SER HA 1 14 TYR QE 4.700 . 4.700 4.106 3.607 4.459 . 0 0 "[ . 1 . 2]" 1
71 1 13 LEU MD1 1 14 TYR QE 8.000 3.000 8.000 4.717 2.505 5.749 0.495 12 0 "[ . 1 . 2]" 1
72 1 13 LEU MD2 1 14 TYR QE 8.000 3.000 8.000 4.155 2.159 5.545 0.841 18 1 "[ . 1 . + 2]" 1
73 1 14 TYR QE 1 15 GLN HA 7.000 . 7.000 4.488 3.671 5.911 . 0 0 "[ . 1 . 2]" 1
74 1 14 TYR QE 1 15 GLN HB3 8.000 3.000 8.000 3.165 2.372 4.286 0.628 3 3 "[ -+ . 1 . *2]" 1
75 1 14 TYR QE 1 15 GLN HB2 8.000 3.000 8.000 4.208 3.267 5.706 . 0 0 "[ . 1 . 2]" 1
76 1 13 LEU HA 1 14 TYR H 3.400 . 3.400 3.486 3.444 3.535 0.135 11 0 "[ . 1 . 2]" 1
77 1 13 LEU QB 1 14 TYR H 4.400 . 4.400 3.478 2.377 3.718 . 0 0 "[ . 1 . 2]" 1
78 1 13 LEU HG 1 14 TYR H 4.300 . 4.300 3.221 1.829 4.329 0.029 1 0 "[ . 1 . 2]" 1
79 1 14 TYR H 1 15 GLN HB3 5.000 . 5.000 4.438 4.253 4.672 . 0 0 "[ . 1 . 2]" 1
80 1 14 TYR H 1 15 GLN QG 5.300 . 5.300 4.480 4.034 4.762 . 0 0 "[ . 1 . 2]" 1
81 1 12 SER HB2 1 15 GLN HA 5.500 . 5.500 4.812 4.344 5.456 . 0 0 "[ . 1 . 2]" 1
82 1 14 TYR HB2 1 15 GLN HA 5.000 . 5.000 4.445 4.066 4.653 . 0 0 "[ . 1 . 2]" 1
83 1 15 GLN HA 1 18 ASN QB 6.000 . 6.000 3.559 3.100 4.106 . 0 0 "[ . 1 . 2]" 1
84 1 14 TYR HA 1 15 GLN H 3.400 . 3.400 3.466 3.436 3.498 0.098 3 0 "[ . 1 . 2]" 1
85 1 14 TYR HB3 1 15 GLN H 4.400 . 4.400 4.150 4.003 4.338 . 0 0 "[ . 1 . 2]" 1
86 1 14 TYR HB2 1 15 GLN H 4.400 . 4.400 3.786 3.415 3.987 . 0 0 "[ . 1 . 2]" 1
87 1 15 GLN H 1 16 LEU H 2.700 . 2.700 2.375 2.321 2.449 . 0 0 "[ . 1 . 2]" 1
88 1 15 GLN H 1 18 ASN H 5.500 . 5.500 5.381 5.213 5.502 0.002 12 0 "[ . 1 . 2]" 1
89 1 2 ILE MD 1 16 LEU HA 6.000 . 6.000 4.637 4.235 4.902 . 0 0 "[ . 1 . 2]" 1
90 1 16 LEU HA 1 19 TYR HB3 6.000 . 6.000 5.533 5.029 5.839 . 0 0 "[ . 1 . 2]" 1
91 1 16 LEU HA 1 19 TYR HB2 6.000 . 6.000 4.534 3.975 4.816 . 0 0 "[ . 1 . 2]" 1
92 1 16 LEU QB 2 18 VAL MG1 7.000 . 7.000 3.409 2.791 4.697 . 0 0 "[ . 1 . 2]" 1
93 1 16 LEU QB 2 18 VAL MG2 7.000 . 7.000 3.044 2.504 4.765 . 0 0 "[ . 1 . 2]" 1
94 1 15 GLN HA 1 16 LEU H 3.400 . 3.400 3.459 3.435 3.510 0.110 3 0 "[ . 1 . 2]" 1
95 1 15 GLN HB3 1 16 LEU H 6.000 . 6.000 3.724 3.562 3.930 . 0 0 "[ . 1 . 2]" 1
96 1 15 GLN HB2 1 16 LEU H 6.000 . 6.000 4.223 4.015 4.297 . 0 0 "[ . 1 . 2]" 1
97 1 15 GLN QG 1 16 LEU H 6.000 . 6.000 2.302 2.078 2.582 . 0 0 "[ . 1 . 2]" 1
98 1 17 GLU QB 2 18 VAL MG1 7.000 . 7.000 4.555 3.709 5.173 . 0 0 "[ . 1 . 2]" 1
99 1 17 GLU QB 2 18 VAL MG2 7.000 . 7.000 3.012 2.070 3.533 . 0 0 "[ . 1 . 2]" 1
100 1 17 GLU H 1 18 ASN H 2.700 . 2.700 2.670 2.544 2.733 0.033 20 0 "[ . 1 . 2]" 1
101 1 16 LEU QD 1 18 ASN QB 7.000 . 7.000 4.558 4.221 4.965 . 0 0 "[ . 1 . 2]" 1
102 1 15 GLN HA 1 18 ASN H 4.300 . 4.300 3.726 3.544 3.830 . 0 0 "[ . 1 . 2]" 1
103 1 16 LEU HA 1 18 ASN H 3.400 . 3.400 3.476 3.450 3.498 0.098 2 0 "[ . 1 . 2]" 1
104 1 17 GLU QB 1 18 ASN H 3.700 . 3.700 3.226 2.976 3.547 . 0 0 "[ . 1 . 2]" 1
105 1 17 GLU QG 1 18 ASN H 3.700 . 3.700 2.987 1.978 3.536 . 0 0 "[ . 1 . 2]" 1
106 1 18 ASN H 1 19 TYR H 2.700 . 2.700 2.672 2.605 2.709 0.009 18 0 "[ . 1 . 2]" 1
107 1 19 TYR HA 2 15 LEU QD 6.000 . 6.000 3.876 3.575 4.122 . 0 0 "[ . 1 . 2]" 1
108 1 2 ILE MD 1 19 TYR HB3 7.000 . 7.000 3.543 1.739 4.541 0.261 16 0 "[ . 1 . 2]" 1
109 1 2 ILE QG 1 19 TYR HB3 4.700 . 4.700 2.929 2.235 3.452 . 0 0 "[ . 1 . 2]" 1
110 1 19 TYR HB3 2 15 LEU QD 5.400 . 5.400 2.961 2.585 3.289 . 0 0 "[ . 1 . 2]" 1
111 1 2 ILE MD 1 19 TYR HB2 7.000 . 7.000 4.233 2.952 5.195 . 0 0 "[ . 1 . 2]" 1
112 1 2 ILE QG 1 19 TYR HB2 4.700 . 4.700 4.002 3.430 4.288 . 0 0 "[ . 1 . 2]" 1
113 1 19 TYR HB2 2 15 LEU QD 5.400 . 5.400 1.815 1.652 2.117 0.348 1 0 "[ . 1 . 2]" 1
114 1 2 ILE MD 1 19 TYR QD 8.000 3.000 8.000 2.568 2.128 2.975 0.872 14 9 "[ ** .* 1 -*+.** *]" 1
115 1 2 ILE MG 1 19 TYR QD 8.000 3.000 8.000 4.095 3.092 4.628 . 0 0 "[ . 1 . 2]" 1
116 1 16 LEU HA 1 19 TYR QD 4.700 . 4.700 3.219 2.801 3.489 . 0 0 "[ . 1 . 2]" 1
117 1 16 LEU QB 1 19 TYR QD 8.000 3.000 8.000 3.515 3.293 3.886 . 0 0 "[ . 1 . 2]" 1
118 1 16 LEU QD 1 19 TYR QD 6.400 3.000 6.400 2.504 1.826 3.716 1.174 5 13 "[** + -***** ** * *2]" 1
119 1 19 TYR QD 2 15 LEU QD 5.700 3.000 5.700 1.866 1.701 2.060 1.299 18 20 [**************-**+**] 1
120 1 2 ILE HA 1 19 TYR QE 7.000 . 7.000 4.722 4.062 5.419 . 0 0 "[ . 1 . 2]" 1
121 1 2 ILE HB 1 19 TYR QE 7.000 . 7.000 5.146 4.563 6.078 . 0 0 "[ . 1 . 2]" 1
122 1 2 ILE MD 1 19 TYR QE 6.400 3.000 6.400 2.411 1.869 3.521 1.131 13 12 "[ ***.*** - *+ * **2]" 1
123 1 2 ILE QG 1 19 TYR QE 6.400 3.000 6.400 2.903 2.474 3.789 0.526 11 1 "[ . 1+ . 2]" 1
124 1 2 ILE MG 1 19 TYR QE 6.400 3.000 6.400 4.399 3.455 4.812 . 0 0 "[ . 1 . 2]" 1
125 1 15 GLN HA 1 19 TYR QE 6.300 . 6.300 5.716 5.384 5.945 . 0 0 "[ . 1 . 2]" 1
126 1 15 GLN HB3 1 19 TYR QE 8.000 3.000 8.000 6.343 6.102 6.628 . 0 0 "[ . 1 . 2]" 1
127 1 15 GLN HB2 1 19 TYR QE 8.000 3.000 8.000 5.409 4.976 5.706 . 0 0 "[ . 1 . 2]" 1
128 1 16 LEU HA 1 19 TYR QE 5.400 . 5.400 2.655 2.025 2.953 . 0 0 "[ . 1 . 2]" 1
129 1 16 LEU QD 1 19 TYR QE 6.400 3.000 6.400 2.133 1.670 2.879 1.330 11 12 "[-* * ****+* * * *2]" 1
130 1 18 ASN QB 1 19 TYR QE 8.000 3.000 8.000 2.545 2.132 3.070 0.868 17 8 "[ * . - *1 * * +**2]" 1
131 1 19 TYR QE 2 15 LEU QD 5.700 3.000 5.700 3.452 3.244 3.659 . 0 0 "[ . 1 . 2]" 1
132 1 16 LEU HA 1 19 TYR H 3.700 . 3.700 3.578 3.069 3.729 0.029 19 0 "[ . 1 . 2]" 1
133 1 18 ASN HA 1 19 TYR H 3.400 . 3.400 3.448 3.358 3.520 0.120 16 0 "[ . 1 . 2]" 1
134 1 18 ASN QB 1 19 TYR H 4.400 . 4.400 2.988 2.560 3.280 . 0 0 "[ . 1 . 2]" 1
135 1 19 TYR H 1 20 CYS H 3.400 . 3.400 2.761 2.344 3.416 0.016 11 0 "[ . 1 . 2]" 1
136 1 20 CYS HA 2 15 LEU QD 6.500 . 6.500 3.072 1.993 3.719 . 0 0 "[ . 1 . 2]" 1
137 1 20 CYS HA 2 24 ALA HA 3.700 . 3.700 2.778 1.889 3.601 . 0 0 "[ . 1 . 2]" 1
138 1 19 TYR HA 1 20 CYS H 3.400 . 3.400 3.081 2.610 3.414 0.014 13 0 "[ . 1 . 2]" 1
139 1 20 CYS H 1 21 ASN H 4.500 . 4.500 2.793 1.840 4.487 . 0 0 "[ . 1 . 2]" 1
140 1 20 CYS HA 1 21 ASN H 3.400 . 3.400 3.281 2.581 3.537 0.137 7 0 "[ . 1 . 2]" 1
141 1 20 CYS HB3 1 21 ASN H 4.400 . 4.400 3.502 1.874 4.429 0.029 15 0 "[ . 1 . 2]" 1
142 1 20 CYS HB2 1 21 ASN H 4.400 . 4.400 3.080 1.860 4.324 . 0 0 "[ . 1 . 2]" 1
143 1 13 LEU MD1 2 1 PHE HA 5.300 . 5.300 4.209 4.011 4.421 . 0 0 "[ . 1 . 2]" 1
144 2 1 PHE HA 2 2 VAL MG1 6.000 . 6.000 3.897 3.445 4.367 . 0 0 "[ . 1 . 2]" 1
145 2 1 PHE HA 2 2 VAL MG2 6.000 . 6.000 3.833 3.226 5.125 . 0 0 "[ . 1 . 2]" 1
146 1 13 LEU QB 2 1 PHE QD 8.000 3.000 8.000 2.539 1.855 2.967 1.145 17 4 "[* * . 1 .-+ 2]" 1
147 1 13 LEU MD1 2 1 PHE QD 8.000 3.000 8.000 3.021 2.036 3.991 0.964 17 3 "[ -. 1 . +* 2]" 1
148 1 13 LEU MD2 2 1 PHE QD 8.000 3.000 8.000 4.124 2.868 4.726 0.132 3 0 "[ . 1 . 2]" 1
149 2 1 PHE QD 2 6 LEU MD1 8.000 3.000 8.000 4.783 4.186 5.467 . 0 0 "[ . 1 . 2]" 1
150 2 1 PHE QD 2 6 LEU MD2 8.000 3.000 8.000 5.817 5.236 6.068 . 0 0 "[ . 1 . 2]" 1
151 1 13 LEU MD1 2 1 PHE QE 8.000 3.000 8.000 4.250 3.538 5.038 . 0 0 "[ . 1 . 2]" 1
152 1 13 LEU MD2 2 1 PHE QE 8.000 3.000 8.000 4.715 3.355 5.559 . 0 0 "[ . 1 . 2]" 1
153 1 13 LEU HG 2 1 PHE QE 5.400 . 5.400 4.803 3.742 5.155 . 0 0 "[ . 1 . 2]" 1
154 2 1 PHE QE 2 3 ASN HA 7.000 . 7.000 4.766 3.022 5.835 . 0 0 "[ . 1 . 2]" 1
155 2 1 PHE QE 2 6 LEU MD1 6.400 3.000 6.400 3.278 2.457 4.091 0.543 3 1 "[ + . 1 . 2]" 1
156 2 1 PHE QE 2 6 LEU MD2 6.400 3.000 6.400 4.329 3.783 4.789 . 0 0 "[ . 1 . 2]" 1
157 2 1 PHE QD 2 18 VAL MG1 8.000 3.000 8.000 3.308 2.437 4.408 0.563 4 1 "[ +. 1 . 2]" 1
158 2 1 PHE QD 2 18 VAL MG2 8.000 3.000 8.000 5.366 4.779 6.094 . 0 0 "[ . 1 . 2]" 1
159 2 1 PHE QE 2 18 VAL MG1 8.000 3.000 8.000 3.378 2.182 4.936 0.818 5 6 "[ +* *1* *. - 2]" 1
160 2 1 PHE QE 2 18 VAL MG2 8.000 3.000 8.000 4.887 3.807 6.000 . 0 0 "[ . 1 . 2]" 1
161 2 1 PHE HA 2 2 VAL H 2.700 . 2.700 2.461 2.190 2.724 0.024 8 0 "[ . 1 . 2]" 1
162 2 1 PHE QB 2 2 VAL H 4.400 . 4.400 2.931 1.892 3.988 . 0 0 "[ . 1 . 2]" 1
163 1 10 ILE MD 2 3 ASN HA 6.000 . 6.000 3.861 3.441 4.552 . 0 0 "[ . 1 . 2]" 1
164 1 10 ILE MG 2 3 ASN HA 6.000 . 6.000 2.142 1.736 2.584 0.064 3 0 "[ . 1 . 2]" 1
165 1 10 ILE QG 2 3 ASN QB 5.400 . 5.400 3.405 2.948 3.784 . 0 0 "[ . 1 . 2]" 1
166 1 10 ILE MG 2 3 ASN QB 4.700 . 4.700 2.142 1.714 3.270 0.286 17 0 "[ . 1 . 2]" 1
167 2 2 VAL HA 2 3 ASN H 2.700 . 2.700 2.643 2.494 2.803 0.103 19 0 "[ . 1 . 2]" 1
168 2 2 VAL HB 2 3 ASN H 3.400 . 3.400 2.174 1.943 3.514 0.114 19 0 "[ . 1 . 2]" 1
169 2 2 VAL MG1 2 3 ASN H 4.400 . 4.400 3.400 1.832 3.721 . 0 0 "[ . 1 . 2]" 1
170 2 2 VAL MG2 2 3 ASN H 4.400 . 4.400 3.220 1.912 3.639 . 0 0 "[ . 1 . 2]" 1
171 1 10 ILE MD 2 4 GLN HA 4.400 . 4.400 1.963 1.788 2.312 0.012 6 0 "[ . 1 . 2]" 1
172 1 10 ILE MG 2 4 GLN HA 4.400 . 4.400 3.124 2.637 3.384 . 0 0 "[ . 1 . 2]" 1
173 2 4 GLN HB3 2 6 LEU MD1 7.000 . 7.000 5.550 5.096 5.670 . 0 0 "[ . 1 . 2]" 1
174 2 4 GLN HB2 2 6 LEU MD1 7.000 . 7.000 4.724 4.046 5.206 . 0 0 "[ . 1 . 2]" 1
175 1 10 ILE HA 2 4 GLN H 5.000 . 5.000 4.158 3.547 4.833 . 0 0 "[ . 1 . 2]" 1
176 1 10 ILE MD 2 4 GLN H 6.000 . 6.000 3.019 2.599 3.587 . 0 0 "[ . 1 . 2]" 1
177 1 10 ILE MG 2 4 GLN H 3.700 . 3.700 2.268 1.830 2.701 . 0 0 "[ . 1 . 2]" 1
178 2 3 ASN HA 2 4 GLN H 2.700 . 2.700 2.313 2.213 2.551 . 0 0 "[ . 1 . 2]" 1
179 2 3 ASN QB 2 4 GLN H 4.400 . 4.400 3.752 3.561 3.921 . 0 0 "[ . 1 . 2]" 1
180 2 4 GLN H 2 5 HIS H 4.300 . 4.300 4.363 4.326 4.378 0.078 1 0 "[ . 1 . 2]" 1
181 1 10 ILE MD 2 5 HIS HA 6.000 . 6.000 3.109 2.758 3.598 . 0 0 "[ . 1 . 2]" 1
182 1 10 ILE MG 2 5 HIS HA 6.000 . 6.000 4.285 3.786 4.792 . 0 0 "[ . 1 . 2]" 1
183 2 5 HIS HA 2 6 LEU MD1 6.000 . 6.000 2.567 2.488 2.625 . 0 0 "[ . 1 . 2]" 1
184 2 5 HIS HA 2 6 LEU MD2 6.000 . 6.000 4.582 4.344 4.730 . 0 0 "[ . 1 . 2]" 1
185 1 10 ILE MD 2 5 HIS HD2 4.400 . 4.400 3.419 2.078 3.735 . 0 0 "[ . 1 . 2]" 1
186 1 9 SER HA 2 5 HIS HE1 2.700 . 2.700 2.353 2.097 2.700 0.000 18 0 "[ . 1 . 2]" 1
187 1 10 ILE MD 2 5 HIS H 3.700 . 3.700 3.056 2.751 3.198 . 0 0 "[ . 1 . 2]" 1
188 1 10 ILE MG 2 5 HIS H 6.000 . 6.000 4.581 4.146 4.830 . 0 0 "[ . 1 . 2]" 1
189 2 4 GLN HA 2 5 HIS H 2.700 . 2.700 2.551 2.298 2.715 0.015 15 0 "[ . 1 . 2]" 1
190 2 4 GLN HB3 2 5 HIS H 3.700 . 3.700 3.579 3.328 3.724 0.024 19 0 "[ . 1 . 2]" 1
191 2 4 GLN HB2 2 5 HIS H 3.700 . 3.700 2.275 1.940 2.878 . 0 0 "[ . 1 . 2]" 1
192 2 6 LEU HA 2 10 ASP HB3 4.400 . 4.400 3.443 2.740 3.851 . 0 0 "[ . 1 . 2]" 1
193 2 6 LEU HA 2 10 ASP HB2 4.400 . 4.400 3.320 2.994 3.757 . 0 0 "[ . 1 . 2]" 1
194 2 5 HIS HA 2 6 LEU H 3.400 . 3.400 2.248 2.219 2.281 . 0 0 "[ . 1 . 2]" 1
195 2 5 HIS HB3 2 6 LEU H 6.000 . 6.000 3.153 3.036 3.345 . 0 0 "[ . 1 . 2]" 1
196 2 5 HIS HB2 2 6 LEU H 6.000 . 6.000 3.910 3.701 4.110 . 0 0 "[ . 1 . 2]" 1
197 1 7 CYS HB3 2 7 CYS HA 6.000 . 6.000 5.250 5.035 5.457 . 0 0 "[ . 1 . 2]" 1
198 1 7 CYS HB2 2 7 CYS HA 6.000 . 6.000 5.208 4.985 5.484 . 0 0 "[ . 1 . 2]" 1
199 2 6 LEU MD1 2 7 CYS HA 6.000 . 6.000 4.742 4.517 4.977 . 0 0 "[ . 1 . 2]" 1
200 2 6 LEU MD2 2 7 CYS HA 6.000 . 6.000 2.754 2.683 2.829 . 0 0 "[ . 1 . 2]" 1
201 2 7 CYS HA 2 11 LEU HB3 6.000 . 6.000 4.568 4.272 5.078 . 0 0 "[ . 1 . 2]" 1
202 2 7 CYS HA 2 11 LEU HB2 6.000 . 6.000 4.032 3.131 4.395 . 0 0 "[ . 1 . 2]" 1
203 2 7 CYS HA 2 11 LEU MD1 3.700 . 3.700 2.049 1.749 2.325 0.051 11 0 "[ . 1 . 2]" 1
204 2 7 CYS HA 2 11 LEU MD2 4.400 . 4.400 2.524 1.801 3.492 . 0 0 "[ . 1 . 2]" 1
205 2 6 LEU HA 2 7 CYS H 3.400 . 3.400 2.296 2.243 2.351 . 0 0 "[ . 1 . 2]" 1
206 2 6 LEU HB3 2 7 CYS H 4.400 . 4.400 3.975 3.909 4.030 . 0 0 "[ . 1 . 2]" 1
207 2 6 LEU HB2 2 7 CYS H 4.400 . 4.400 2.827 2.727 2.917 . 0 0 "[ . 1 . 2]" 1
208 2 6 LEU MD1 2 7 CYS H 6.000 . 6.000 4.551 4.461 4.629 . 0 0 "[ . 1 . 2]" 1
209 2 6 LEU MD2 2 7 CYS H 6.000 . 6.000 3.143 3.028 3.273 . 0 0 "[ . 1 . 2]" 1
210 2 6 LEU HG 2 7 CYS H 5.000 . 5.000 5.034 4.942 5.107 0.107 14 0 "[ . 1 . 2]" 1
211 2 7 CYS H 2 10 ASP HB3 4.400 . 4.400 3.112 2.322 3.424 . 0 0 "[ . 1 . 2]" 1
212 2 7 CYS H 2 10 ASP HB2 4.400 . 4.400 1.925 1.845 2.243 . 0 0 "[ . 1 . 2]" 1
213 2 7 CYS H 2 11 LEU HA 5.500 . 5.500 5.194 4.580 5.497 . 0 0 "[ . 1 . 2]" 1
214 2 7 CYS HB3 2 8 GLY H 6.000 . 6.000 2.286 2.000 2.730 . 0 0 "[ . 1 . 2]" 1
215 2 7 CYS HB2 2 8 GLY H 6.000 . 6.000 3.459 3.196 3.752 . 0 0 "[ . 1 . 2]" 1
216 2 8 GLY QA 2 9 SER H 3.700 . 3.700 2.149 2.131 2.173 . 0 0 "[ . 1 . 2]" 1
217 2 9 SER H 2 10 ASP H 2.700 . 2.700 2.750 2.726 2.772 0.072 16 0 "[ . 1 . 2]" 1
218 2 10 ASP HA 2 13 GLU QB 6.000 . 6.000 2.176 2.009 2.467 . 0 0 "[ . 1 . 2]" 1
219 2 8 GLY QA 2 10 ASP H 4.400 . 4.400 3.282 3.213 3.404 . 0 0 "[ . 1 . 2]" 1
220 2 9 SER HA 2 10 ASP H 3.400 . 3.400 3.438 3.423 3.465 0.065 17 0 "[ . 1 . 2]" 1
221 2 9 SER QB 2 10 ASP H 4.400 . 4.400 3.177 2.996 3.660 . 0 0 "[ . 1 . 2]" 1
222 2 10 ASP H 2 11 LEU H 2.700 . 2.700 2.442 2.337 2.624 . 0 0 "[ . 1 . 2]" 1
223 2 6 LEU HG 2 11 LEU HA 5.000 . 5.000 3.803 3.451 4.619 . 0 0 "[ . 1 . 2]" 1
224 2 11 LEU HA 2 14 ALA MB 3.700 . 3.700 2.942 2.827 3.066 . 0 0 "[ . 1 . 2]" 1
225 2 11 LEU HB3 2 15 LEU QD 4.700 . 4.700 3.271 2.884 3.717 . 0 0 "[ . 1 . 2]" 1
226 2 11 LEU HB2 2 15 LEU QD 5.300 . 5.300 4.300 4.079 4.391 . 0 0 "[ . 1 . 2]" 1
227 2 10 ASP HA 2 11 LEU H 3.400 . 3.400 3.495 3.464 3.547 0.147 10 0 "[ . 1 . 2]" 1
228 2 10 ASP HB3 2 11 LEU H 6.000 . 6.000 3.889 3.501 4.088 . 0 0 "[ . 1 . 2]" 1
229 2 10 ASP HB2 2 11 LEU H 6.000 . 6.000 2.859 2.497 3.197 . 0 0 "[ . 1 . 2]" 1
230 2 11 LEU H 2 12 VAL H 3.400 . 3.400 2.545 2.433 2.656 . 0 0 "[ . 1 . 2]" 1
231 2 11 LEU H 2 13 GLU QB 6.000 . 6.000 4.743 4.580 5.069 . 0 0 "[ . 1 . 2]" 1
232 2 12 VAL HA 2 15 LEU QB 4.400 . 4.400 2.123 1.974 2.292 . 0 0 "[ . 1 . 2]" 1
233 2 12 VAL HA 2 15 LEU QD 4.400 . 4.400 3.040 2.752 3.435 . 0 0 "[ . 1 . 2]" 1
234 2 12 VAL HA 2 15 LEU HG 5.000 . 5.000 4.725 4.299 5.041 0.041 14 0 "[ . 1 . 2]" 1
235 2 9 SER HA 2 12 VAL H 3.400 . 3.400 3.357 3.278 3.427 0.027 13 0 "[ . 1 . 2]" 1
236 2 10 ASP HA 2 12 VAL H 4.300 . 4.300 3.932 3.838 4.054 . 0 0 "[ . 1 . 2]" 1
237 2 11 LEU HA 2 12 VAL H 3.400 . 3.400 3.496 3.474 3.521 0.121 11 0 "[ . 1 . 2]" 1
238 2 12 VAL H 2 13 GLU H 2.700 . 2.700 2.450 2.366 2.554 . 0 0 "[ . 1 . 2]" 1
239 2 13 GLU HA 2 16 TYR QB 3.700 . 3.700 2.335 2.145 2.518 . 0 0 "[ . 1 . 2]" 1
240 2 10 ASP HA 2 13 GLU H 2.900 . 2.900 3.013 2.960 3.042 0.142 7 0 "[ . 1 . 2]" 1
241 2 12 VAL HA 2 13 GLU H 4.300 . 4.300 3.584 3.557 3.601 . 0 0 "[ . 1 . 2]" 1
242 2 12 VAL HB 2 13 GLU H 3.400 . 3.400 3.487 3.457 3.595 0.195 10 0 "[ . 1 . 2]" 1
243 2 13 GLU H 2 14 ALA MB 5.300 . 5.300 4.325 4.280 4.390 . 0 0 "[ . 1 . 2]" 1
244 2 14 ALA HA 2 18 VAL MG1 4.400 . 4.400 3.247 2.603 3.549 . 0 0 "[ . 1 . 2]" 1
245 2 12 VAL HB 2 14 ALA H 5.000 . 5.000 4.960 4.824 5.047 0.047 3 0 "[ . 1 . 2]" 1
246 2 13 GLU HA 2 14 ALA H 3.400 . 3.400 3.459 3.443 3.469 0.069 9 0 "[ . 1 . 2]" 1
247 2 13 GLU QB 2 14 ALA H 4.400 . 4.400 2.795 2.608 3.372 . 0 0 "[ . 1 . 2]" 1
248 2 13 GLU QG 2 14 ALA H 3.700 . 3.700 3.181 1.934 3.421 . 0 0 "[ . 1 . 2]" 1
249 2 14 ALA H 2 15 LEU HA 5.500 . 5.500 5.271 5.164 5.344 . 0 0 "[ . 1 . 2]" 1
250 2 14 ALA H 2 15 LEU H 2.700 . 2.700 2.647 2.489 2.840 0.140 10 0 "[ . 1 . 2]" 1
251 2 14 ALA H 2 16 TYR QB 5.300 . 5.300 4.029 3.642 4.342 . 0 0 "[ . 1 . 2]" 1
252 2 15 LEU HA 2 18 VAL HB 4.300 . 4.300 4.293 4.248 4.333 0.033 1 0 "[ . 1 . 2]" 1
253 2 15 LEU HA 2 18 VAL MG1 3.700 . 3.700 2.849 2.595 2.966 . 0 0 "[ . 1 . 2]" 1
254 2 15 LEU HA 2 18 VAL MG2 3.700 . 3.700 1.685 1.675 1.742 0.125 18 0 "[ . 1 . 2]" 1
255 2 12 VAL MG2 2 15 LEU QB 4.700 . 4.700 4.712 4.606 4.831 0.131 8 0 "[ . 1 . 2]" 1
256 2 15 LEU QB 2 18 VAL MG1 6.300 . 6.300 4.568 4.420 4.664 . 0 0 "[ . 1 . 2]" 1
257 2 15 LEU QB 2 18 VAL MG2 5.400 . 5.400 3.324 3.217 3.470 . 0 0 "[ . 1 . 2]" 1
258 2 12 VAL HB 2 15 LEU QB 6.000 . 6.000 4.079 3.894 4.226 . 0 0 "[ . 1 . 2]" 1
259 2 15 LEU HG 2 18 VAL MG1 6.000 . 6.000 4.017 3.744 4.196 . 0 0 "[ . 1 . 2]" 1
260 2 15 LEU HG 2 18 VAL MG2 6.000 . 6.000 2.893 2.627 3.351 . 0 0 "[ . 1 . 2]" 1
261 2 12 VAL HA 2 15 LEU H 3.400 . 3.400 2.795 2.628 3.152 . 0 0 "[ . 1 . 2]" 1
262 2 14 ALA HA 2 15 LEU H 3.400 . 3.400 3.543 3.523 3.550 0.150 6 0 "[ . 1 . 2]" 1
263 2 14 ALA MB 2 15 LEU H 3.700 . 3.700 2.162 1.813 2.473 . 0 0 "[ . 1 . 2]" 1
264 2 15 LEU H 2 16 TYR H 3.400 . 3.400 2.715 2.578 2.932 . 0 0 "[ . 1 . 2]" 1
265 2 12 VAL MG2 2 16 TYR HA 6.000 . 6.000 5.501 5.243 5.570 . 0 0 "[ . 1 . 2]" 1
266 2 16 TYR QB 2 17 LEU HB3 7.000 . 7.000 4.926 3.854 5.100 . 0 0 "[ . 1 . 2]" 1
267 2 16 TYR QB 2 17 LEU HB2 7.000 . 7.000 5.677 5.248 5.806 . 0 0 "[ . 1 . 2]" 1
268 2 16 TYR QB 2 17 LEU MD1 6.300 . 6.300 3.880 3.464 4.489 . 0 0 "[ . 1 . 2]" 1
269 2 16 TYR QB 2 17 LEU MD2 6.300 . 6.300 4.267 2.650 4.473 . 0 0 "[ . 1 . 2]" 1
270 2 12 VAL MG1 2 16 TYR QD 6.400 3.000 6.400 5.621 5.462 5.718 . 0 0 "[ . 1 . 2]" 1
271 2 13 GLU HA 2 16 TYR QD 5.400 . 5.400 2.387 2.070 2.956 . 0 0 "[ . 1 . 2]" 1
272 2 16 TYR QD 2 17 LEU HA 5.400 . 5.400 4.070 3.924 4.174 . 0 0 "[ . 1 . 2]" 1
273 2 16 TYR QD 2 17 LEU HB3 6.400 3.000 6.400 3.831 2.597 4.221 0.403 10 0 "[ . 1 . 2]" 1
274 2 16 TYR QD 2 17 LEU HB2 6.400 3.000 6.400 4.955 4.261 5.293 . 0 0 "[ . 1 . 2]" 1
275 2 16 TYR QD 2 17 LEU MD1 5.700 3.000 5.700 3.830 3.174 4.235 . 0 0 "[ . 1 . 2]" 1
276 2 16 TYR QD 2 17 LEU MD2 5.700 3.000 5.700 3.014 2.127 3.398 0.873 10 1 "[ . + . 2]" 1
277 2 16 TYR QD 2 17 LEU HG 7.000 . 7.000 2.497 2.021 4.717 . 0 0 "[ . 1 . 2]" 1
278 2 16 TYR QE 2 17 LEU MD1 7.300 3.000 7.300 4.909 3.249 5.307 . 0 0 "[ . 1 . 2]" 1
279 2 16 TYR QE 2 17 LEU MD2 5.700 3.000 5.700 3.187 2.620 3.700 0.380 6 0 "[ . 1 . 2]" 1
280 2 13 GLU HA 2 16 TYR H 4.300 . 4.300 3.997 3.623 4.333 0.033 13 0 "[ . 1 . 2]" 1
281 2 15 LEU HA 2 16 TYR H 3.400 . 3.400 3.398 3.261 3.519 0.119 6 0 "[ . 1 . 2]" 1
282 2 15 LEU QB 2 16 TYR H 3.700 . 3.700 2.803 2.169 3.360 . 0 0 "[ . 1 . 2]" 1
283 2 16 TYR H 2 17 LEU H 3.400 . 3.400 2.855 2.311 3.386 . 0 0 "[ . 1 . 2]" 1
284 2 16 TYR QD 2 20 GLY QA 6.000 . 6.000 3.865 3.541 4.264 . 0 0 "[ . 1 . 2]" 1
285 2 14 ALA MB 2 17 LEU H 6.000 . 6.000 4.986 4.868 5.129 . 0 0 "[ . 1 . 2]" 1
286 2 16 TYR HA 2 17 LEU H 4.300 . 4.300 3.586 3.524 3.637 . 0 0 "[ . 1 . 2]" 1
287 2 16 TYR QB 2 17 LEU H 3.700 . 3.700 2.740 2.041 2.916 . 0 0 "[ . 1 . 2]" 1
288 2 17 LEU H 2 18 VAL H 2.700 . 2.700 2.311 2.220 2.546 . 0 0 "[ . 1 . 2]" 1
289 2 17 LEU HA 2 18 VAL H 3.700 . 3.700 3.429 3.309 3.552 . 0 0 "[ . 1 . 2]" 1
290 2 17 LEU HB3 2 18 VAL H 4.400 . 4.400 4.458 4.204 4.545 0.145 17 0 "[ . 1 . 2]" 1
291 2 17 LEU HB2 2 18 VAL H 4.400 . 4.400 3.751 3.445 4.382 . 0 0 "[ . 1 . 2]" 1
292 2 18 VAL MG2 2 19 CYS HA 5.300 . 5.300 3.276 3.123 3.461 . 0 0 "[ . 1 . 2]" 1
293 2 15 LEU HA 2 19 CYS H 3.700 . 3.700 3.382 3.238 3.555 . 0 0 "[ . 1 . 2]" 1
294 2 16 TYR HA 2 19 CYS H 5.000 . 5.000 4.355 3.845 4.842 . 0 0 "[ . 1 . 2]" 1
295 2 18 VAL HA 2 19 CYS H 3.400 . 3.400 3.517 3.503 3.529 0.129 11 0 "[ . 1 . 2]" 1
296 2 18 VAL HB 2 19 CYS H 3.700 . 3.700 3.784 3.738 3.834 0.134 17 0 "[ . 1 . 2]" 1
297 2 18 VAL MG1 2 19 CYS H 5.000 . 5.000 3.604 3.516 3.691 . 0 0 "[ . 1 . 2]" 1
298 2 18 VAL MG2 2 19 CYS H 4.400 . 4.400 1.775 1.756 1.800 0.044 17 0 "[ . 1 . 2]" 1
299 2 18 VAL H 2 19 CYS H 2.700 . 2.700 2.414 2.191 2.728 0.028 13 0 "[ . 1 . 2]" 1
300 2 19 CYS H 2 20 GLY H 3.400 . 3.400 2.497 2.120 2.943 . 0 0 "[ . 1 . 2]" 1
301 2 19 CYS QB 2 22 ARG QB 5.000 . 5.000 2.110 1.719 3.092 0.281 10 0 "[ . 1 . 2]" 1
302 2 16 TYR HA 2 20 GLY H 5.000 . 5.000 3.603 3.033 5.010 0.010 1 0 "[ . 1 . 2]" 1
303 2 19 CYS HA 2 20 GLY H 3.700 . 3.700 3.536 2.994 3.588 . 0 0 "[ . 1 . 2]" 1
304 2 20 GLY QA 2 22 ARG H 4.400 . 4.400 3.465 3.202 3.670 . 0 0 "[ . 1 . 2]" 1
305 2 21 GLU H 2 22 ARG H 3.400 . 3.400 2.713 2.153 2.929 . 0 0 "[ . 1 . 2]" 1
306 2 21 GLU HA 2 22 ARG H 3.400 . 3.400 3.086 2.955 3.410 0.010 9 0 "[ . 1 . 2]" 1
307 2 21 GLU HB3 2 22 ARG H 4.400 . 4.400 3.915 3.375 4.109 . 0 0 "[ . 1 . 2]" 1
308 2 21 GLU HB2 2 22 ARG H 4.400 . 4.400 4.368 3.885 4.439 0.039 10 0 "[ . 1 . 2]" 1
309 2 21 GLU QG 2 22 ARG H 6.000 . 6.000 4.466 4.375 4.549 . 0 0 "[ . 1 . 2]" 1
310 2 21 GLU HA 2 23 GLY H 3.400 . 3.400 3.184 2.993 3.416 0.016 1 0 "[ . 1 . 2]" 1
311 2 22 ARG HA 2 23 GLY H 3.400 . 3.400 3.202 2.969 3.432 0.032 9 0 "[ . 1 . 2]" 1
312 2 22 ARG H 2 23 GLY H 2.700 . 2.700 2.583 2.348 2.721 0.021 9 0 "[ . 1 . 2]" 1
313 2 23 GLY QA 2 24 ALA H 3.700 . 3.700 2.263 2.163 2.392 . 0 0 "[ . 1 . 2]" 1
314 2 24 ALA MB 2 25 PHE QD 8.000 3.000 8.000 4.184 3.510 5.012 . 0 0 "[ . 1 . 2]" 1
315 2 24 ALA MB 2 26 TYR QD 8.500 3.500 8.500 4.110 2.495 5.442 1.005 9 2 "[- . +1 . 2]" 1
316 2 24 ALA MB 2 25 PHE H 4.300 . 4.300 3.280 1.834 3.694 . 0 0 "[ . 1 . 2]" 1
317 1 2 ILE MG 2 26 TYR QD 6.400 3.000 6.400 3.443 2.688 4.571 0.312 5 0 "[ . 1 . 2]" 1
318 1 3 VAL MG1 2 26 TYR QD 8.000 3.000 8.000 4.948 3.845 5.923 . 0 0 "[ . 1 . 2]" 1
319 2 15 LEU QD 2 26 TYR QD 7.300 3.000 7.300 3.549 2.774 4.743 0.226 4 0 "[ . 1 . 2]" 1
320 2 26 TYR QD 2 27 THR MG 6.400 3.000 6.400 3.414 1.840 4.744 1.160 8 5 "[* - + 1 ** . 2]" 1
321 1 2 ILE MG 2 26 TYR QE 8.000 3.000 8.000 3.825 2.410 5.982 0.590 1 2 "[+ . - 1 . 2]" 1
322 2 12 VAL MG2 2 26 TYR QE 8.000 3.000 8.000 5.015 3.726 6.180 . 0 0 "[ . 1 . 2]" 1
323 2 15 LEU QD 2 26 TYR QE 7.300 3.000 7.300 3.422 2.007 5.054 0.993 6 2 "[ .+ 1 . - 2]" 1
324 2 25 PHE HA 2 26 TYR H 2.700 . 2.700 2.381 2.195 2.780 0.080 14 0 "[ . 1 . 2]" 1
325 2 26 TYR HB3 2 27 THR HA 6.000 . 6.000 5.780 5.692 5.955 . 0 0 "[ . 1 . 2]" 1
326 2 26 TYR HB2 2 27 THR HA 6.000 . 6.000 4.656 4.322 5.160 . 0 0 "[ . 1 . 2]" 1
327 2 26 TYR HA 2 27 THR H 3.400 . 3.400 3.352 2.933 3.550 0.150 8 0 "[ . 1 . 2]" 1
328 2 26 TYR HB3 2 27 THR H 4.400 . 4.400 4.324 3.894 4.470 0.070 14 0 "[ . 1 . 2]" 1
329 2 26 TYR HB2 2 27 THR H 4.400 . 4.400 4.064 2.840 4.530 0.130 14 0 "[ . 1 . 2]" 1
330 2 26 TYR H 2 27 THR H 3.400 . 3.400 2.219 1.858 2.935 . 0 0 "[ . 1 . 2]" 1
331 2 28 LYS HA 2 29 PRO QD 3.700 . 3.700 2.398 1.869 3.419 . 0 0 "[ . 1 . 2]" 1
332 2 27 THR HA 2 28 LYS H 2.700 . 2.700 2.307 2.193 2.501 . 0 0 "[ . 1 . 2]" 1
333 2 27 THR MG 2 28 LYS H 6.000 . 6.000 3.835 3.210 4.206 . 0 0 "[ . 1 . 2]" 1
334 2 27 THR HG1 2 29 PRO QD 4.400 . 4.400 3.011 1.894 3.771 . 0 0 "[ . 1 . 2]" 1
335 2 28 LYS QB 2 29 PRO QD 7.000 . 7.000 3.106 1.781 3.753 0.219 19 0 "[ . 1 . 2]" 1
336 2 28 LYS QG 2 29 PRO QD 7.000 . 7.000 3.563 1.721 4.223 0.279 10 0 "[ . 1 . 2]" 1
337 2 29 PRO QD 2 30 THR MG 5.400 . 5.400 3.468 2.944 3.748 . 0 0 "[ . 1 . 2]" 1
338 2 29 PRO HA 2 30 THR H 2.700 . 2.700 2.468 2.251 2.699 . 0 0 "[ . 1 . 2]" 1
339 1 3 VAL HA 1 3 VAL MG1 3.700 . 3.700 2.376 2.130 2.542 . 0 0 "[ . 1 . 2]" 1
340 1 3 VAL H 1 3 VAL MG1 3.700 . 3.700 2.447 1.909 2.862 . 0 0 "[ . 1 . 2]" 1
341 1 3 VAL H 1 3 VAL MG2 4.300 . 4.300 1.980 1.804 2.146 . 0 0 "[ . 1 . 2]" 1
342 1 6 CYS HA 1 6 CYS HB3 2.700 . 2.700 2.453 2.369 2.735 0.035 13 0 "[ . 1 . 2]" 1
343 1 6 CYS H 1 6 CYS HB3 3.700 . 3.700 3.610 3.572 3.653 . 0 0 "[ . 1 . 2]" 1
344 1 6 CYS H 1 6 CYS HB2 2.700 . 2.700 2.681 2.277 2.766 0.066 5 0 "[ . 1 . 2]" 1
345 1 7 CYS HA 1 7 CYS HB3 2.700 . 2.700 2.746 2.736 2.757 0.057 4 0 "[ . 1 . 2]" 1
346 1 7 CYS H 1 7 CYS HB3 3.400 . 3.400 3.417 3.393 3.436 0.036 18 0 "[ . 1 . 2]" 1
347 1 7 CYS H 1 7 CYS HB2 2.700 . 2.700 2.144 2.114 2.217 . 0 0 "[ . 1 . 2]" 1
348 1 19 TYR HA 1 19 TYR HB3 2.700 . 2.700 2.344 2.293 2.418 . 0 0 "[ . 1 . 2]" 1
349 1 19 TYR HA 1 19 TYR HB2 3.000 . 3.000 3.004 2.972 3.027 0.027 14 0 "[ . 1 . 2]" 1
350 1 19 TYR H 1 19 TYR HB3 3.700 . 3.700 3.685 3.604 3.727 0.027 15 0 "[ . 1 . 2]" 1
351 1 19 TYR H 1 19 TYR HB2 3.000 . 3.000 2.804 2.596 2.983 . 0 0 "[ . 1 . 2]" 1
352 1 20 CYS HA 1 20 CYS HB3 2.700 . 2.700 2.542 2.384 2.702 0.002 2 0 "[ . 1 . 2]" 1
353 1 20 CYS HA 1 20 CYS HB2 3.000 . 3.000 3.010 2.965 3.031 0.031 13 0 "[ . 1 . 2]" 1
354 1 20 CYS H 1 20 CYS HB3 4.300 . 4.300 3.631 3.511 3.860 . 0 0 "[ . 1 . 2]" 1
355 1 20 CYS H 1 20 CYS HB2 3.400 . 3.400 2.490 2.225 2.818 . 0 0 "[ . 1 . 2]" 1
356 1 21 ASN HA 1 21 ASN HB3 2.700 . 2.700 2.585 2.361 2.706 0.006 10 0 "[ . 1 . 2]" 1
357 1 21 ASN HA 1 21 ASN HB2 3.000 . 3.000 3.004 2.971 3.030 0.030 4 0 "[ . 1 . 2]" 1
358 1 21 ASN H 1 21 ASN HB3 3.700 . 3.700 3.598 3.480 3.748 0.048 12 0 "[ . 1 . 2]" 1
359 1 21 ASN H 1 21 ASN HB2 3.000 . 3.000 2.429 2.165 2.910 . 0 0 "[ . 1 . 2]" 1
360 2 5 HIS HA 2 5 HIS HB3 2.700 . 2.700 2.386 2.327 2.481 . 0 0 "[ . 1 . 2]" 1
361 2 5 HIS HA 2 5 HIS HB2 3.000 . 3.000 3.019 2.999 3.032 0.032 8 0 "[ . 1 . 2]" 1
362 2 5 HIS H 2 5 HIS HB3 3.700 . 3.700 3.644 3.604 3.707 0.007 2 0 "[ . 1 . 2]" 1
363 2 5 HIS H 2 5 HIS HB2 3.000 . 3.000 2.686 2.476 2.833 . 0 0 "[ . 1 . 2]" 1
364 2 7 CYS HA 2 7 CYS HB3 2.700 . 2.700 2.489 2.428 2.535 . 0 0 "[ . 1 . 2]" 1
365 2 7 CYS H 2 7 CYS HB3 4.300 . 4.300 3.960 3.923 4.001 . 0 0 "[ . 1 . 2]" 1
366 2 7 CYS H 2 7 CYS HB2 3.000 . 3.000 2.929 2.871 3.008 0.008 18 0 "[ . 1 . 2]" 1
367 2 10 ASP HA 2 10 ASP HB3 2.700 . 2.700 2.457 2.356 2.730 0.030 19 0 "[ . 1 . 2]" 1
368 2 10 ASP HA 2 10 ASP HB2 3.000 . 3.000 3.014 2.959 3.032 0.032 6 0 "[ . 1 . 2]" 1
369 2 10 ASP H 2 10 ASP HB3 3.700 . 3.700 3.621 3.475 3.663 . 0 0 "[ . 1 . 2]" 1
370 2 10 ASP H 2 10 ASP HB2 2.700 . 2.700 2.572 2.179 2.748 0.048 11 0 "[ . 1 . 2]" 1
371 2 11 LEU HA 2 11 LEU HB3 2.700 . 2.700 2.540 2.404 2.739 0.039 11 0 "[ . 1 . 2]" 1
372 2 11 LEU HA 2 11 LEU HB2 3.000 . 3.000 3.012 2.959 3.035 0.035 5 0 "[ . 1 . 2]" 1
373 2 11 LEU H 2 11 LEU HB3 3.700 . 3.700 3.593 3.473 3.647 . 0 0 "[ . 1 . 2]" 1
374 2 11 LEU H 2 11 LEU HB2 2.700 . 2.700 2.457 2.170 2.715 0.015 10 0 "[ . 1 . 2]" 1
375 2 12 VAL HA 2 12 VAL MG2 3.700 . 3.700 3.191 3.178 3.200 . 0 0 "[ . 1 . 2]" 1
376 2 12 VAL H 2 12 VAL MG2 4.300 . 4.300 1.797 1.766 1.824 0.034 9 0 "[ . 1 . 2]" 1
377 2 12 VAL H 2 12 VAL MG1 3.700 . 3.700 2.743 2.629 2.916 . 0 0 "[ . 1 . 2]" 1
378 2 18 VAL HA 2 18 VAL MG1 3.700 . 3.700 2.531 2.481 2.590 . 0 0 "[ . 1 . 2]" 1
379 2 18 VAL H 2 18 VAL MG1 3.700 . 3.700 2.048 1.837 2.137 . 0 0 "[ . 1 . 2]" 1
380 2 18 VAL H 2 18 VAL MG2 3.700 . 3.700 2.187 2.104 2.446 . 0 0 "[ . 1 . 2]" 1
381 2 21 GLU HA 2 21 GLU HB3 3.000 . 3.000 2.989 2.952 3.019 0.019 16 0 "[ . 1 . 2]" 1
382 2 21 GLU H 2 21 GLU HB3 3.700 . 3.700 3.331 2.734 3.738 0.038 7 0 "[ . 1 . 2]" 1
383 2 21 GLU H 2 21 GLU HB2 3.700 . 3.700 2.725 2.151 3.088 . 0 0 "[ . 1 . 2]" 1
384 1 4 GLU HA 1 4 GLU HB3 2.700 . 2.700 2.456 2.332 2.530 . 0 0 "[ . 1 . 2]" 1
385 1 4 GLU HA 1 4 GLU HB2 2.700 . 2.700 2.484 2.409 2.638 . 0 0 "[ . 1 . 2]" 1
386 1 4 GLU H 1 4 GLU HB3 3.400 . 3.400 2.521 2.375 2.824 . 0 0 "[ . 1 . 2]" 1
387 1 4 GLU H 1 4 GLU HB2 3.700 . 3.700 3.634 3.613 3.654 . 0 0 "[ . 1 . 2]" 1
388 1 9 SER HA 1 9 SER HB3 2.700 . 2.700 2.300 2.259 2.388 . 0 0 "[ . 1 . 2]" 1
389 1 9 SER HA 1 9 SER HB2 2.700 . 2.700 2.682 2.550 2.742 0.042 3 0 "[ . 1 . 2]" 1
390 1 9 SER H 1 9 SER HB3 3.700 . 3.700 3.469 3.100 3.743 0.043 18 0 "[ . 1 . 2]" 1
391 1 9 SER H 1 9 SER HB2 3.700 . 3.700 3.601 3.466 3.778 0.078 15 0 "[ . 1 . 2]" 1
392 1 12 SER HA 1 12 SER HB3 2.500 . 2.500 2.275 2.264 2.329 . 0 0 "[ . 1 . 2]" 1
393 1 12 SER HA 1 12 SER HB2 2.700 . 2.700 2.721 2.623 2.737 0.037 18 0 "[ . 1 . 2]" 1
394 1 12 SER H 1 12 SER HB3 3.400 . 3.400 3.330 3.192 3.452 0.052 18 0 "[ . 1 . 2]" 1
395 1 12 SER H 1 12 SER HB2 3.700 . 3.700 3.461 3.422 3.678 . 0 0 "[ . 1 . 2]" 1
396 1 14 TYR HA 1 14 TYR HB3 2.500 . 2.500 2.391 2.267 2.477 . 0 0 "[ . 1 . 2]" 1
397 1 14 TYR HA 1 14 TYR HB2 2.700 . 2.700 2.554 2.456 2.734 0.034 17 0 "[ . 1 . 2]" 1
398 1 14 TYR H 1 14 TYR HB3 3.400 . 3.400 2.884 2.688 3.263 . 0 0 "[ . 1 . 2]" 1
399 1 14 TYR H 1 14 TYR HB2 3.700 . 3.700 3.631 3.522 3.687 . 0 0 "[ . 1 . 2]" 1
400 1 15 GLN HA 1 15 GLN HB3 2.700 . 2.700 2.679 2.569 2.725 0.025 6 0 "[ . 1 . 2]" 1
401 1 15 GLN HA 1 15 GLN HB2 2.500 . 2.500 2.304 2.275 2.370 . 0 0 "[ . 1 . 2]" 1
402 1 15 GLN H 1 15 GLN HB3 2.500 . 2.500 2.252 2.181 2.417 . 0 0 "[ . 1 . 2]" 1
403 1 15 GLN H 1 15 GLN HB2 3.400 . 3.400 3.535 3.500 3.578 0.178 12 0 "[ . 1 . 2]" 1
404 2 4 GLN HA 2 4 GLN HB3 2.700 . 2.700 2.401 2.315 2.604 . 0 0 "[ . 1 . 2]" 1
405 2 4 GLN HA 2 4 GLN HB2 2.900 . 2.900 2.552 2.352 2.655 . 0 0 "[ . 1 . 2]" 1
406 2 4 GLN H 2 4 GLN HB3 3.700 . 3.700 3.529 3.094 3.710 0.010 3 0 "[ . 1 . 2]" 1
407 2 4 GLN H 2 4 GLN HB2 3.900 . 3.900 3.898 3.812 3.948 0.048 9 0 "[ . 1 . 2]" 1
408 2 6 LEU HA 2 6 LEU HB3 2.500 . 2.500 2.433 2.405 2.458 . 0 0 "[ . 1 . 2]" 1
409 2 6 LEU HA 2 6 LEU HB2 2.700 . 2.700 2.477 2.454 2.509 . 0 0 "[ . 1 . 2]" 1
410 2 6 LEU H 2 6 LEU HB3 3.400 . 3.400 3.421 3.403 3.440 0.040 13 0 "[ . 1 . 2]" 1
411 2 6 LEU H 2 6 LEU HB2 3.900 . 3.900 3.944 3.911 3.978 0.078 8 0 "[ . 1 . 2]" 1
412 2 17 LEU HA 2 17 LEU HB3 2.500 . 2.500 2.262 2.240 2.549 0.049 10 0 "[ . 1 . 2]" 1
413 2 17 LEU HA 2 17 LEU HB2 2.700 . 2.700 2.714 2.328 2.747 0.047 18 0 "[ . 1 . 2]" 1
414 2 17 LEU H 2 17 LEU HB3 3.700 . 3.700 3.354 2.486 3.436 . 0 0 "[ . 1 . 2]" 1
415 2 17 LEU H 2 17 LEU HB2 3.700 . 3.700 3.508 3.473 3.646 . 0 0 "[ . 1 . 2]" 1
416 2 25 PHE HA 2 25 PHE HB3 2.500 . 2.500 2.410 2.307 2.525 0.025 14 0 "[ . 1 . 2]" 1
417 2 25 PHE HA 2 25 PHE HB2 2.700 . 2.700 2.540 2.405 2.675 . 0 0 "[ . 1 . 2]" 1
418 2 25 PHE H 2 25 PHE HB3 3.400 . 3.400 3.138 2.614 3.404 0.004 10 0 "[ . 1 . 2]" 1
419 2 25 PHE H 2 25 PHE HB2 4.000 . 4.000 3.770 3.583 4.036 0.036 11 0 "[ . 1 . 2]" 1
420 2 26 TYR HA 2 26 TYR HB3 2.500 . 2.500 2.418 2.280 2.570 0.070 14 0 "[ . 1 . 2]" 1
421 2 26 TYR HA 2 26 TYR HB2 2.700 . 2.700 2.530 2.315 2.719 0.019 8 0 "[ . 1 . 2]" 1
422 2 26 TYR H 2 26 TYR HB3 3.700 . 3.700 3.042 2.447 3.685 . 0 0 "[ . 1 . 2]" 1
423 2 26 TYR H 2 26 TYR HB2 3.700 . 3.700 3.671 3.596 3.823 0.123 14 0 "[ . 1 . 2]" 1
424 1 14 TYR HA 1 14 TYR QD 4.700 . 4.700 3.646 3.481 3.711 . 0 0 "[ . 1 . 2]" 1
425 1 14 TYR HB3 1 14 TYR QD 4.700 . 4.700 2.359 2.294 2.486 . 0 0 "[ . 1 . 2]" 1
426 1 14 TYR HB2 1 14 TYR QD 4.700 . 4.700 2.503 2.352 2.629 . 0 0 "[ . 1 . 2]" 1
427 1 19 TYR HA 1 19 TYR QE 5.400 . 5.400 4.577 4.388 4.785 . 0 0 "[ . 1 . 2]" 1
428 1 19 TYR HA 1 19 TYR QD 4.700 . 4.700 2.244 2.058 2.542 . 0 0 "[ . 1 . 2]" 1
429 1 19 TYR HB3 1 19 TYR QD 4.700 . 4.700 2.756 2.663 2.786 . 0 0 "[ . 1 . 2]" 1
430 1 19 TYR HB2 1 19 TYR QD 4.700 . 4.700 2.414 2.306 2.561 . 0 0 "[ . 1 . 2]" 1
431 2 26 TYR HA 2 26 TYR QD 4.700 . 4.700 3.652 3.488 3.709 . 0 0 "[ . 1 . 2]" 1
432 2 26 TYR HB3 2 26 TYR QD 4.700 . 4.700 2.416 2.304 2.525 . 0 0 "[ . 1 . 2]" 1
433 2 26 TYR HB2 2 26 TYR QD 4.700 . 4.700 2.437 2.334 2.678 . 0 0 "[ . 1 . 2]" 1
434 2 1 PHE HA 2 1 PHE QD 4.700 . 4.700 2.698 1.842 3.674 0.158 17 0 "[ . 1 . 2]" 1
435 2 1 PHE QB 2 1 PHE QD 4.700 . 4.700 2.178 2.150 2.243 . 0 0 "[ . 1 . 2]" 1
436 2 16 TYR HA 2 16 TYR QD 4.700 . 4.700 2.650 2.102 2.975 . 0 0 "[ . 1 . 2]" 1
437 2 16 TYR QB 2 16 TYR QD 4.700 . 4.700 2.157 2.139 2.215 . 0 0 "[ . 1 . 2]" 1
438 2 25 PHE HA 2 25 PHE QD 7.000 . 7.000 3.666 3.610 3.708 . 0 0 "[ . 1 . 2]" 1
439 2 25 PHE HB3 2 25 PHE QD 4.700 . 4.700 2.448 2.323 2.605 . 0 0 "[ . 1 . 2]" 1
440 2 25 PHE HB2 2 25 PHE QD 4.700 . 4.700 2.399 2.309 2.546 . 0 0 "[ . 1 . 2]" 1
441 2 5 HIS HA 2 5 HIS HD2 7.000 . 7.000 4.226 3.248 4.481 . 0 0 "[ . 1 . 2]" 1
442 1 2 ILE HA 1 2 ILE MD 4.400 . 4.400 2.560 1.822 3.463 . 0 0 "[ . 1 . 2]" 1
443 1 2 ILE H 1 2 ILE HB 3.400 . 3.400 2.740 2.408 3.096 . 0 0 "[ . 1 . 2]" 1
444 1 3 VAL HA 1 3 VAL HB 2.700 . 2.700 2.442 2.378 2.533 . 0 0 "[ . 1 . 2]" 1
445 1 3 VAL H 1 3 VAL HB 3.700 . 3.700 3.706 3.635 3.728 0.028 6 0 "[ . 1 . 2]" 1
446 1 5 GLN H 1 5 GLN QG 4.400 . 4.400 1.800 1.764 1.848 0.036 13 0 "[ . 1 . 2]" 1
447 1 8 THR H 1 8 THR HB 4.300 . 4.300 2.855 2.403 3.773 . 0 0 "[ . 1 . 2]" 1
448 1 10 ILE HA 1 10 ILE MD 3.700 . 3.700 2.211 1.875 2.429 . 0 0 "[ . 1 . 2]" 1
449 1 10 ILE H 1 10 ILE HB 3.400 . 3.400 2.922 2.742 3.094 . 0 0 "[ . 1 . 2]" 1
450 1 13 LEU HA 1 13 LEU HG 4.300 . 4.300 3.703 2.415 4.279 . 0 0 "[ . 1 . 2]" 1
451 1 15 GLN H 1 15 GLN QG 4.400 . 4.400 2.707 2.453 2.911 . 0 0 "[ . 1 . 2]" 1
452 1 16 LEU HA 1 16 LEU QD 3.700 . 3.700 2.152 1.776 2.907 0.024 12 0 "[ . 1 . 2]" 1
453 1 16 LEU HA 1 16 LEU HG 3.700 . 3.700 3.139 2.193 3.647 . 0 0 "[ . 1 . 2]" 1
454 1 16 LEU H 1 16 LEU HG 3.700 . 3.700 3.749 3.144 3.862 0.162 3 0 "[ . 1 . 2]" 1
455 1 18 ASN H 1 18 ASN QB 3.700 . 3.700 2.142 2.084 2.264 . 0 0 "[ . 1 . 2]" 1
456 1 20 CYS H 1 20 CYS HA 2.900 . 2.900 2.926 2.795 2.982 0.082 8 0 "[ . 1 . 2]" 1
457 2 2 VAL HA 2 2 VAL HB 2.700 . 2.700 2.556 2.411 2.670 . 0 0 "[ . 1 . 2]" 1
458 2 2 VAL HA 2 2 VAL MG2 3.700 . 3.700 3.108 1.958 3.187 . 0 0 "[ . 1 . 2]" 1
459 2 2 VAL H 2 2 VAL HB 4.300 . 4.300 3.615 3.086 3.744 . 0 0 "[ . 1 . 2]" 1
460 2 4 GLN H 2 4 GLN QG 4.400 . 4.400 2.335 2.083 3.370 . 0 0 "[ . 1 . 2]" 1
461 2 6 LEU HA 2 6 LEU HG 4.300 . 4.300 4.275 4.265 4.282 . 0 0 "[ . 1 . 2]" 1
462 2 6 LEU H 2 6 LEU HG 5.000 . 5.000 4.054 4.006 4.107 . 0 0 "[ . 1 . 2]" 1
463 2 9 SER H 2 9 SER QB 3.700 . 3.700 2.477 2.084 2.928 . 0 0 "[ . 1 . 2]" 1
464 2 11 LEU HA 2 11 LEU HG 3.400 . 3.400 2.697 2.370 2.987 . 0 0 "[ . 1 . 2]" 1
465 2 12 VAL HA 2 12 VAL HB 2.700 . 2.700 2.544 2.506 2.585 . 0 0 "[ . 1 . 2]" 1
466 2 12 VAL H 2 12 VAL HB 3.700 . 3.700 3.656 3.644 3.673 . 0 0 "[ . 1 . 2]" 1
467 2 13 GLU H 2 13 GLU HA 2.700 . 2.700 2.772 2.764 2.782 0.082 12 0 "[ . 1 . 2]" 1
468 2 13 GLU H 2 13 GLU QG 4.400 . 4.400 3.819 2.958 3.983 . 0 0 "[ . 1 . 2]" 1
469 2 15 LEU HA 2 15 LEU HG 2.700 . 2.700 2.178 2.003 2.494 . 0 0 "[ . 1 . 2]" 1
470 2 15 LEU H 2 15 LEU HA 2.900 . 2.900 2.872 2.778 2.913 0.013 3 0 "[ . 1 . 2]" 1
471 2 15 LEU H 2 15 LEU QD 4.400 . 4.400 2.945 2.517 3.165 . 0 0 "[ . 1 . 2]" 1
472 2 15 LEU H 2 15 LEU HG 3.400 . 3.400 3.104 2.665 3.399 . 0 0 "[ . 1 . 2]" 1
473 2 16 TYR H 2 16 TYR QB 3.700 . 3.700 2.191 2.098 2.321 . 0 0 "[ . 1 . 2]" 1
474 2 17 LEU HA 2 17 LEU HG 3.400 . 3.400 3.380 3.353 3.589 0.189 10 0 "[ . 1 . 2]" 1
475 2 17 LEU H 2 17 LEU MD2 5.300 . 5.300 3.420 1.652 3.536 0.148 10 0 "[ . 1 . 2]" 1
476 2 17 LEU H 2 17 LEU HG 3.400 . 3.400 1.885 1.762 3.548 0.148 10 0 "[ . 1 . 2]" 1
477 2 18 VAL HA 2 18 VAL HB 2.700 . 2.700 2.384 2.352 2.398 . 0 0 "[ . 1 . 2]" 1
478 2 18 VAL H 2 18 VAL HB 3.700 . 3.700 3.682 3.628 3.734 0.034 17 0 "[ . 1 . 2]" 1
479 2 22 ARG HA 2 22 ARG QG 3.700 . 3.700 2.188 1.904 2.727 . 0 0 "[ . 1 . 2]" 1
480 2 25 PHE H 2 25 PHE HA 2.900 . 2.900 2.885 2.364 2.980 0.080 18 0 "[ . 1 . 2]" 1
481 2 27 THR H 2 27 THR HB 4.300 . 4.300 3.185 2.608 3.924 . 0 0 "[ . 1 . 2]" 1
482 2 28 LYS H 2 28 LYS QD 5.300 . 5.300 4.182 2.554 4.783 . 0 0 "[ . 1 . 2]" 1
483 2 30 THR H 2 30 THR MG 4.400 . 4.400 2.533 2.079 3.057 . 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 34
_Distance_constraint_stats_list.Viol_count 202
_Distance_constraint_stats_list.Viol_total 236.258
_Distance_constraint_stats_list.Viol_max 0.282
_Distance_constraint_stats_list.Viol_rms 0.0367
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0174
_Distance_constraint_stats_list.Viol_average_violations_only 0.0585
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 12 SER 0.127 0.045 13 0 "[ . 1 . 2]"
1 13 LEU 1.343 0.101 4 0 "[ . 1 . 2]"
1 14 TYR 0.371 0.073 10 0 "[ . 1 . 2]"
1 15 GLN 0.140 0.058 14 0 "[ . 1 . 2]"
1 16 LEU 0.905 0.097 18 0 "[ . 1 . 2]"
1 17 GLU 1.713 0.101 4 0 "[ . 1 . 2]"
1 18 ASN 0.058 0.058 14 0 "[ . 1 . 2]"
1 19 TYR 0.860 0.097 18 0 "[ . 1 . 2]"
2 7 CYS 0.028 0.028 16 0 "[ . 1 . 2]"
2 8 GLY 1.237 0.098 9 0 "[ . 1 . 2]"
2 9 SER 0.307 0.050 10 0 "[ . 1 . 2]"
2 10 ASP 0.099 0.045 13 0 "[ . 1 . 2]"
2 11 LEU 0.031 0.020 11 0 "[ . 1 . 2]"
2 12 VAL 4.294 0.282 10 0 "[ . 1 . 2]"
2 13 GLU 2.882 0.141 10 0 "[ . 1 . 2]"
2 14 ALA 0.653 0.123 3 0 "[ . 1 . 2]"
2 15 LEU 1.176 0.130 8 0 "[ . 1 . 2]"
2 16 TYR 2.874 0.282 10 0 "[ . 1 . 2]"
2 17 LEU 2.780 0.141 10 0 "[ . 1 . 2]"
2 18 VAL 0.582 0.123 3 0 "[ . 1 . 2]"
2 19 CYS 1.167 0.130 8 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 2.500 . 2.700 2.048 1.776 2.686 0.024 7 0 "[ . 1 . 2]" 2
2 1 12 SER O 1 15 GLN N 2.500 . 3.300 2.780 2.517 3.328 0.028 17 0 "[ . 1 . 2]" 2
3 1 12 SER O 1 16 LEU H 2.500 . 2.700 2.306 1.985 2.617 . 0 0 "[ . 1 . 2]" 2
4 1 12 SER O 1 16 LEU N 2.500 . 3.300 3.102 2.914 3.345 0.045 13 0 "[ . 1 . 2]" 2
5 1 13 LEU O 1 17 GLU H 2.500 . 2.700 2.584 2.498 2.662 . 0 0 "[ . 1 . 2]" 2
6 1 13 LEU O 1 17 GLU N 2.500 . 3.300 3.367 3.300 3.401 0.101 4 0 "[ . 1 . 2]" 2
7 1 14 TYR O 1 17 GLU H 2.500 . 2.700 2.568 2.501 2.663 . 0 0 "[ . 1 . 2]" 2
8 1 14 TYR O 1 17 GLU N 2.500 . 3.300 3.318 3.287 3.373 0.073 10 0 "[ . 1 . 2]" 2
9 1 15 GLN O 1 18 ASN H 2.500 . 2.700 2.219 1.888 2.486 . 0 0 "[ . 1 . 2]" 2
10 1 15 GLN O 1 18 ASN N 2.500 . 3.300 3.107 2.808 3.358 0.058 14 0 "[ . 1 . 2]" 2
11 1 16 LEU O 1 19 TYR H 2.500 . 2.700 1.757 1.703 1.784 0.097 18 0 "[ . 1 . 2]" 2
12 1 16 LEU O 1 19 TYR N 2.500 . 3.300 2.690 2.546 2.746 . 0 0 "[ . 1 . 2]" 2
13 2 7 CYS O 2 10 ASP H 2.500 . 2.700 2.015 1.772 2.333 0.028 16 0 "[ . 1 . 2]" 2
14 2 7 CYS O 2 10 ASP N 2.500 . 3.300 2.854 2.549 3.254 . 0 0 "[ . 1 . 2]" 2
15 2 8 GLY O 2 11 LEU H 2.500 . 2.700 1.927 1.780 2.295 0.020 11 0 "[ . 1 . 2]" 2
16 2 8 GLY O 2 11 LEU N 2.500 . 3.300 2.724 2.560 2.974 . 0 0 "[ . 1 . 2]" 2
17 2 8 GLY O 2 12 VAL H 2.500 . 2.700 2.696 2.662 2.716 0.016 6 0 "[ . 1 . 2]" 2
18 2 8 GLY O 2 12 VAL N 2.500 . 3.500 3.556 3.489 3.598 0.098 9 0 "[ . 1 . 2]" 2
19 2 9 SER O 2 12 VAL H 2.500 . 2.700 2.678 2.577 2.750 0.050 10 0 "[ . 1 . 2]" 2
20 2 9 SER O 2 12 VAL N 2.500 . 3.500 3.361 3.249 3.480 . 0 0 "[ . 1 . 2]" 2
21 2 9 SER O 2 13 GLU H 2.500 . 2.700 1.956 1.770 2.375 0.030 16 0 "[ . 1 . 2]" 2
22 2 9 SER O 2 13 GLU N 2.500 . 3.300 2.904 2.679 3.312 0.012 13 0 "[ . 1 . 2]" 2
23 2 10 ASP O 2 14 ALA H 2.500 . 2.700 2.310 2.060 2.484 . 0 0 "[ . 1 . 2]" 2
24 2 10 ASP O 2 14 ALA N 2.500 . 3.300 3.173 2.966 3.345 0.045 13 0 "[ . 1 . 2]" 2
25 2 11 LEU O 2 15 LEU H 2.500 . 2.700 2.148 1.970 2.389 . 0 0 "[ . 1 . 2]" 2
26 2 11 LEU O 2 15 LEU N 2.500 . 3.300 3.100 2.933 3.309 0.009 8 0 "[ . 1 . 2]" 2
27 2 12 VAL O 2 16 TYR H 2.500 . 2.700 1.656 1.518 1.717 0.282 10 0 "[ . 1 . 2]" 2
28 2 12 VAL O 2 16 TYR N 2.500 . 3.300 2.329 2.281 2.368 . 0 0 "[ . 1 . 2]" 2
29 2 13 GLU O 2 17 LEU H 2.500 . 2.700 2.769 2.731 2.809 0.109 6 0 "[ . 1 . 2]" 2
30 2 13 GLU O 2 17 LEU N 2.500 . 3.600 3.670 3.607 3.741 0.141 10 0 "[ . 1 . 2]" 2
31 2 14 ALA O 2 18 VAL H 2.500 . 2.700 2.375 1.808 2.664 . 0 0 "[ . 1 . 2]" 2
32 2 14 ALA O 2 18 VAL N 2.500 . 3.300 3.200 2.770 3.423 0.123 3 0 "[ . 1 . 2]" 2
33 2 15 LEU O 2 19 CYS H 2.500 . 2.700 2.289 1.920 2.584 . 0 0 "[ . 1 . 2]" 2
34 2 15 LEU O 2 19 CYS N 2.500 . 3.300 3.195 2.883 3.430 0.130 8 0 "[ . 1 . 2]" 2
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