NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
519462 |
2l1z   |
17108 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l1z
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 472
_Distance_constraint_stats_list.Viol_count 773
_Distance_constraint_stats_list.Viol_total 1146.612
_Distance_constraint_stats_list.Viol_max 0.295
_Distance_constraint_stats_list.Viol_rms 0.0264
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.0742
_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 LEU 0.305 0.144 4 0 "[ . 1 . 2]"
1 3 LEU 2.876 0.145 15 0 "[ . 1 . 2]"
1 4 GLU 2.934 0.151 8 0 "[ . 1 . 2]"
1 5 GLN 1.732 0.159 3 0 "[ . 1 . 2]"
1 6 CYS 1.732 0.159 3 0 "[ . 1 . 2]"
1 7 CYS 0.454 0.054 19 0 "[ . 1 . 2]"
1 8 HIS 0.650 0.054 19 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.279 0.094 14 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.018 0.018 16 0 "[ . 1 . 2]"
1 13 LEU 1.795 0.174 19 0 "[ . 1 . 2]"
1 14 TYR 3.159 0.152 5 0 "[ . 1 . 2]"
1 15 GLN 3.934 0.152 5 0 "[ . 1 . 2]"
1 16 LEU 2.129 0.143 2 0 "[ . 1 . 2]"
1 17 GLU 1.304 0.124 11 0 "[ . 1 . 2]"
1 18 ASN 0.279 0.059 4 0 "[ . 1 . 2]"
1 19 TYR 0.574 0.104 8 0 "[ . 1 . 2]"
1 20 CYS 0.018 0.012 12 0 "[ . 1 . 2]"
1 21 ASN 0.496 0.157 19 0 "[ . 1 . 2]"
2 1 PHE 0.761 0.130 11 0 "[ . 1 . 2]"
2 2 VAL 1.064 0.130 11 0 "[ . 1 . 2]"
2 3 ASN 0.302 0.078 1 0 "[ . 1 . 2]"
2 4 GLN 0.265 0.094 14 0 "[ . 1 . 2]"
2 5 HIS 0.074 0.019 9 0 "[ . 1 . 2]"
2 6 LEU 1.769 0.161 17 0 "[ . 1 . 2]"
2 7 CYS 0.768 0.174 13 0 "[ . 1 . 2]"
2 8 GLY 0.185 0.111 15 0 "[ . 1 . 2]"
2 9 SER 0.701 0.084 10 0 "[ . 1 . 2]"
2 10 ASP 3.876 0.175 8 0 "[ . 1 . 2]"
2 11 LEU 3.228 0.144 4 0 "[ . 1 . 2]"
2 12 VAL 0.022 0.015 12 0 "[ . 1 . 2]"
2 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 ALA 0.918 0.128 2 0 "[ . 1 . 2]"
2 15 LEU 4.332 0.137 6 0 "[ . 1 . 2]"
2 16 TYR 4.166 0.159 8 0 "[ . 1 . 2]"
2 17 LEU 2.895 0.159 8 0 "[ . 1 . 2]"
2 18 VAL 7.809 0.167 15 0 "[ . 1 . 2]"
2 19 CYS 7.383 0.167 15 0 "[ . 1 . 2]"
2 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 21 GLU 1.331 0.171 7 0 "[ . 1 . 2]"
2 22 ARG 1.382 0.209 6 0 "[ . 1 . 2]"
2 23 GLY 0.391 0.062 8 0 "[ . 1 . 2]"
2 24 PHE 2.884 0.159 11 0 "[ . 1 . 2]"
2 25 PHE 0.998 0.227 8 0 "[ . 1 . 2]"
2 26 TYR 6.642 0.286 8 0 "[ . 1 . 2]"
2 27 THR 6.510 0.286 8 0 "[ . 1 . 2]"
2 28 LYS 5.970 0.295 18 0 "[ . 1 . 2]"
2 29 PRO 5.241 0.295 18 0 "[ . 1 . 2]"
2 30 THR 0.111 0.082 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 1 GLY QA 1 2 LEU H 3.400 . 3.400 2.477 2.170 2.863 . 0 0 "[ . 1 . 2]" 1
2 1 2 LEU H 1 3 LEU H 3.400 . 3.400 2.392 1.937 3.050 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU H 1 3 LEU MD1 6.000 . 6.000 4.364 3.683 5.022 . 0 0 "[ . 1 . 2]" 1
4 1 2 LEU H 1 19 TYR QE 7.000 . 7.000 5.582 4.381 6.394 . 0 0 "[ . 1 . 2]" 1
5 1 2 LEU MD1 2 11 LEU MD1 7.000 . 7.000 2.617 1.656 4.218 0.144 4 0 "[ . 1 . 2]" 1
6 1 2 LEU MD1 2 11 LEU MD2 7.000 . 7.000 3.585 2.216 4.721 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU MD2 2 11 LEU MD1 7.000 . 7.000 3.218 1.802 4.342 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU MD2 2 11 LEU MD2 7.000 . 7.000 4.422 2.919 4.818 . 0 0 "[ . 1 . 2]" 1
9 1 3 LEU HG 2 11 LEU MD1 6.500 . 6.500 4.239 2.982 5.332 . 0 0 "[ . 1 . 2]" 1
10 1 3 LEU HG 2 11 LEU MD2 6.500 . 6.500 5.189 4.609 5.363 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU HA 1 3 LEU H 5.000 . 5.000 3.304 2.802 3.588 . 0 0 "[ . 1 . 2]" 1
12 1 2 LEU QB 1 3 LEU H 6.000 . 6.000 3.173 1.933 4.073 . 0 0 "[ . 1 . 2]" 1
13 1 2 LEU MD1 1 3 LEU H 6.000 . 6.000 4.192 3.058 4.932 . 0 0 "[ . 1 . 2]" 1
14 1 3 LEU H 1 4 GLU H 3.400 . 3.400 2.137 1.939 2.839 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLU H 1 5 GLN H 3.400 . 3.400 2.698 2.566 2.954 . 0 0 "[ . 1 . 2]" 1
16 1 3 LEU HA 1 4 GLU H 3.400 . 3.400 3.455 3.200 3.545 0.145 15 0 "[ . 1 . 2]" 1
17 1 4 GLU H 1 8 HIS HB3 6.000 . 6.000 5.892 4.955 6.033 0.033 9 0 "[ . 1 . 2]" 1
18 1 4 GLU H 1 8 HIS HB2 6.000 . 6.000 5.688 4.556 6.032 0.032 6 0 "[ . 1 . 2]" 1
19 1 3 LEU HB3 1 4 GLU H 4.400 . 4.400 4.163 3.608 4.430 0.030 20 0 "[ . 1 . 2]" 1
20 1 3 LEU HB2 1 4 GLU H 4.400 . 4.400 3.074 2.159 4.411 0.011 20 0 "[ . 1 . 2]" 1
21 1 3 LEU HG 1 4 GLU H 3.400 . 3.400 3.381 2.413 3.496 0.096 9 0 "[ . 1 . 2]" 1
22 1 4 GLU HA 1 8 HIS HB3 4.400 . 4.400 3.458 2.268 3.808 . 0 0 "[ . 1 . 2]" 1
23 1 4 GLU HA 1 8 HIS HB2 4.400 . 4.400 2.940 1.878 3.313 . 0 0 "[ . 1 . 2]" 1
24 1 3 LEU MD2 1 4 GLU H 6.000 . 6.000 4.348 3.574 4.678 . 0 0 "[ . 1 . 2]" 1
25 1 4 GLU HA 1 5 GLN H 5.000 . 5.000 3.476 3.395 3.585 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLN HA 1 8 HIS HB3 6.000 . 6.000 3.731 3.075 4.571 . 0 0 "[ . 1 . 2]" 1
27 1 5 GLN HA 1 8 HIS HB2 6.000 . 6.000 5.130 4.189 5.991 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLN HA 1 6 CYS H 3.400 . 3.400 3.478 3.445 3.559 0.159 3 0 "[ . 1 . 2]" 1
29 1 3 LEU HA 1 6 CYS H 5.000 . 5.000 2.996 2.660 3.427 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLN HB3 1 6 CYS H 3.700 . 3.700 2.978 2.166 3.197 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLN HB2 1 6 CYS H 3.700 . 3.700 3.665 3.225 3.726 0.026 4 0 "[ . 1 . 2]" 1
32 1 6 CYS H 1 7 CYS H 3.400 . 3.400 2.170 2.065 2.588 . 0 0 "[ . 1 . 2]" 1
33 1 6 CYS HA 1 11 CYS HB3 6.000 . 6.000 3.803 3.040 4.837 . 0 0 "[ . 1 . 2]" 1
34 1 6 CYS HA 1 11 CYS HB2 6.000 . 6.000 3.285 1.853 4.920 . 0 0 "[ . 1 . 2]" 1
35 1 6 CYS HA 1 10 ILE QG 6.500 . 6.500 5.356 4.373 5.687 . 0 0 "[ . 1 . 2]" 1
36 1 6 CYS HA 2 6 LEU MD2 6.000 . 6.000 4.711 3.757 4.938 . 0 0 "[ . 1 . 2]" 1
37 1 6 CYS HB3 2 11 LEU MD1 6.000 . 6.000 4.328 3.444 4.881 . 0 0 "[ . 1 . 2]" 1
38 1 6 CYS HB2 2 6 LEU MD1 6.000 . 6.000 4.941 4.779 5.030 . 0 0 "[ . 1 . 2]" 1
39 1 6 CYS HB2 2 6 LEU MD2 6.000 . 6.000 4.363 3.587 4.947 . 0 0 "[ . 1 . 2]" 1
40 1 6 CYS HB2 2 11 LEU MD1 6.000 . 6.000 3.511 3.238 3.892 . 0 0 "[ . 1 . 2]" 1
41 1 6 CYS HB2 2 11 LEU MD2 6.000 . 6.000 2.999 2.132 3.825 . 0 0 "[ . 1 . 2]" 1
42 1 7 CYS H 1 8 HIS HA 5.000 . 5.000 5.020 4.965 5.054 0.054 19 0 "[ . 1 . 2]" 1
43 1 3 LEU HA 1 7 CYS H 5.000 . 5.000 3.038 2.273 3.788 . 0 0 "[ . 1 . 2]" 1
44 1 6 CYS HB3 1 7 CYS H 6.000 . 6.000 4.027 3.571 4.292 . 0 0 "[ . 1 . 2]" 1
45 1 6 CYS HB2 1 7 CYS H 6.000 . 6.000 2.992 2.673 3.764 . 0 0 "[ . 1 . 2]" 1
46 1 8 HIS H 1 9 SER H 5.000 . 5.000 2.386 2.002 2.759 . 0 0 "[ . 1 . 2]" 1
47 1 7 CYS H 1 8 HIS H 5.000 . 5.000 2.306 2.217 2.414 . 0 0 "[ . 1 . 2]" 1
48 1 7 CYS HB3 1 8 HIS H 6.000 . 6.000 2.605 2.111 3.038 . 0 0 "[ . 1 . 2]" 1
49 1 7 CYS HB2 1 8 HIS H 6.000 . 6.000 3.673 3.353 4.055 . 0 0 "[ . 1 . 2]" 1
50 1 8 HIS HA 1 9 SER H 5.000 . 5.000 3.381 3.128 3.487 . 0 0 "[ . 1 . 2]" 1
51 1 8 HIS HB3 1 9 SER H 6.000 . 6.000 3.264 2.906 3.831 . 0 0 "[ . 1 . 2]" 1
52 1 8 HIS HB2 1 9 SER H 6.000 . 6.000 4.143 3.886 4.457 . 0 0 "[ . 1 . 2]" 1
53 1 9 SER HA 1 10 ILE H 3.700 . 3.700 2.842 2.570 3.045 . 0 0 "[ . 1 . 2]" 1
54 1 9 SER HB3 1 10 ILE H 3.700 . 3.700 2.445 1.857 3.641 . 0 0 "[ . 1 . 2]" 1
55 1 9 SER HB2 1 10 ILE H 3.700 . 3.700 3.005 1.861 3.650 . 0 0 "[ . 1 . 2]" 1
56 1 10 ILE MG 1 11 CYS H 4.400 . 4.400 2.143 1.854 2.456 . 0 0 "[ . 1 . 2]" 1
57 1 10 ILE HA 1 11 CYS H 5.000 . 5.000 2.274 2.187 2.401 . 0 0 "[ . 1 . 2]" 1
58 1 12 SER H 1 15 GLN H 7.000 . 7.000 4.140 3.746 4.687 . 0 0 "[ . 1 . 2]" 1
59 1 12 SER H 1 15 GLN HB3 6.000 . 6.000 3.850 2.777 4.934 . 0 0 "[ . 1 . 2]" 1
60 1 12 SER H 1 15 GLN HB2 6.000 . 6.000 3.691 2.542 4.577 . 0 0 "[ . 1 . 2]" 1
61 1 12 SER HA 1 13 LEU H 3.400 . 3.400 2.225 2.186 2.342 . 0 0 "[ . 1 . 2]" 1
62 1 12 SER HB3 1 13 LEU H 4.400 . 4.400 4.097 3.747 4.418 0.018 16 0 "[ . 1 . 2]" 1
63 1 12 SER HB2 1 13 LEU H 4.400 . 4.400 3.290 2.801 3.541 . 0 0 "[ . 1 . 2]" 1
64 1 13 LEU H 1 14 TYR H 3.400 . 3.400 2.799 2.661 2.990 . 0 0 "[ . 1 . 2]" 1
65 1 13 LEU HA 1 16 LEU HB3 6.000 . 6.000 2.148 1.861 4.057 . 0 0 "[ . 1 . 2]" 1
66 1 13 LEU HA 1 16 LEU HB2 6.000 . 6.000 2.975 1.876 4.480 . 0 0 "[ . 1 . 2]" 1
67 1 13 LEU HA 1 16 LEU HG 5.000 . 5.000 4.442 1.873 5.017 0.017 20 0 "[ . 1 . 2]" 1
68 1 13 LEU HA 1 14 TYR HB3 6.000 . 6.000 5.810 5.593 5.974 . 0 0 "[ . 1 . 2]" 1
69 1 13 LEU HA 1 14 TYR HB2 6.000 . 6.000 5.842 5.686 5.953 . 0 0 "[ . 1 . 2]" 1
70 1 13 LEU HA 1 14 TYR H 5.000 . 5.000 3.517 3.460 3.574 . 0 0 "[ . 1 . 2]" 1
71 1 12 SER HB3 1 14 TYR H 6.000 . 6.000 4.296 3.898 4.715 . 0 0 "[ . 1 . 2]" 1
72 1 12 SER HB2 1 14 TYR H 6.000 . 6.000 2.742 2.242 3.544 . 0 0 "[ . 1 . 2]" 1
73 1 12 SER HA 1 14 TYR H 5.000 . 5.000 3.894 3.682 4.103 . 0 0 "[ . 1 . 2]" 1
74 1 13 LEU HG 1 14 TYR H 5.000 . 5.000 3.902 1.895 5.014 0.014 16 0 "[ . 1 . 2]" 1
75 1 13 LEU HB3 1 14 TYR H 6.000 . 6.000 3.558 2.633 4.375 . 0 0 "[ . 1 . 2]" 1
76 1 13 LEU HB2 1 14 TYR H 6.000 . 6.000 3.412 2.627 4.255 . 0 0 "[ . 1 . 2]" 1
77 1 14 TYR H 1 15 GLN H 3.400 . 3.400 2.810 2.601 3.086 . 0 0 "[ . 1 . 2]" 1
78 1 14 TYR QD 1 15 GLN QG 6.400 . 6.400 3.716 2.674 5.085 . 0 0 "[ . 1 . 2]" 1
79 1 14 TYR QD 1 15 GLN QB 6.400 . 6.400 3.971 2.514 4.641 . 0 0 "[ . 1 . 2]" 1
80 1 14 TYR QD 1 15 GLN HA 5.400 . 5.400 3.615 2.654 4.460 . 0 0 "[ . 1 . 2]" 1
81 1 14 TYR HA 1 17 GLU HB3 4.400 . 4.400 3.925 3.053 4.414 0.014 12 0 "[ . 1 . 2]" 1
82 1 14 TYR HA 1 17 GLU HB2 4.400 . 4.400 3.498 2.664 4.441 0.041 20 0 "[ . 1 . 2]" 1
83 1 14 TYR HA 1 17 GLU H 5.000 . 5.000 3.676 3.470 3.847 . 0 0 "[ . 1 . 2]" 1
84 1 15 GLN H 1 16 LEU H 3.400 . 3.400 2.494 2.384 2.648 . 0 0 "[ . 1 . 2]" 1
85 1 14 TYR HA 1 15 GLN H 3.400 . 3.400 3.544 3.517 3.552 0.152 5 0 "[ . 1 . 2]" 1
86 1 15 GLN H 1 16 LEU MD2 7.500 . 7.500 5.969 4.828 6.337 . 0 0 "[ . 1 . 2]" 1
87 1 13 LEU HA 1 15 GLN H 5.000 . 5.000 4.667 4.333 5.018 0.018 14 0 "[ . 1 . 2]" 1
88 1 14 TYR HB3 1 15 GLN H 3.700 . 3.700 2.272 2.060 2.524 . 0 0 "[ . 1 . 2]" 1
89 1 14 TYR HB2 1 15 GLN H 3.700 . 3.700 3.638 3.424 3.762 0.062 20 0 "[ . 1 . 2]" 1
90 1 15 GLN H 1 16 LEU HB3 5.500 . 5.500 4.825 4.545 5.506 0.006 8 0 "[ . 1 . 2]" 1
91 1 15 GLN HA 1 16 LEU H 3.400 . 3.400 3.440 3.405 3.543 0.143 2 0 "[ . 1 . 2]" 1
92 1 15 GLN HB3 1 16 LEU H 4.400 . 4.400 3.362 2.869 3.650 . 0 0 "[ . 1 . 2]" 1
93 1 15 GLN HB2 1 16 LEU H 4.400 . 4.400 3.558 3.053 4.067 . 0 0 "[ . 1 . 2]" 1
94 1 13 LEU HA 1 16 LEU H 3.400 . 3.400 3.255 3.010 3.436 0.036 11 0 "[ . 1 . 2]" 1
95 1 16 LEU H 1 17 GLU HA 5.000 . 5.000 5.062 5.029 5.124 0.124 11 0 "[ . 1 . 2]" 1
96 1 16 LEU HA 2 15 LEU MD2 6.000 . 6.000 4.020 3.196 4.552 . 0 0 "[ . 1 . 2]" 1
97 1 16 LEU HB3 2 15 LEU MD2 7.000 . 7.000 4.294 3.503 5.155 . 0 0 "[ . 1 . 2]" 1
98 1 16 LEU HG 2 15 LEU MD2 6.000 . 6.000 3.170 1.836 4.303 . 0 0 "[ . 1 . 2]" 1
99 1 16 LEU HG 2 18 VAL MG2 7.000 . 7.000 4.932 4.066 5.608 . 0 0 "[ . 1 . 2]" 1
100 1 16 LEU HB3 1 17 GLU H 6.000 . 6.000 3.035 2.735 4.399 . 0 0 "[ . 1 . 2]" 1
101 1 16 LEU HB2 1 17 GLU H 6.000 . 6.000 4.039 3.464 4.281 . 0 0 "[ . 1 . 2]" 1
102 1 16 LEU MD1 1 17 GLU H 6.000 . 6.000 4.558 2.540 5.053 . 0 0 "[ . 1 . 2]" 1
103 1 16 LEU MD2 1 17 GLU H 6.000 . 6.000 3.722 3.194 4.645 . 0 0 "[ . 1 . 2]" 1
104 1 17 GLU H 2 18 VAL MG1 6.000 . 6.000 4.315 3.213 4.689 . 0 0 "[ . 1 . 2]" 1
105 1 17 GLU H 2 18 VAL MG2 6.000 . 6.000 4.519 3.966 4.772 . 0 0 "[ . 1 . 2]" 1
106 1 17 GLU H 1 18 ASN H 3.400 . 3.400 2.568 2.452 2.629 . 0 0 "[ . 1 . 2]" 1
107 1 17 GLU HA 2 18 VAL MG1 5.500 . 5.500 3.717 3.024 4.223 . 0 0 "[ . 1 . 2]" 1
108 1 17 GLU HA 2 18 VAL MG2 5.000 . 5.000 2.646 2.080 2.933 . 0 0 "[ . 1 . 2]" 1
109 1 17 GLU HG3 2 18 VAL MG1 5.400 . 5.400 3.347 2.636 4.341 . 0 0 "[ . 1 . 2]" 1
110 1 17 GLU HG2 2 18 VAL MG1 5.400 . 5.400 4.055 2.635 4.470 . 0 0 "[ . 1 . 2]" 1
111 1 17 GLU HB3 2 18 VAL MG1 6.300 . 6.300 4.596 1.974 5.115 . 0 0 "[ . 1 . 2]" 1
112 1 17 GLU HB2 2 18 VAL MG1 6.300 . 6.300 3.355 2.628 4.471 . 0 0 "[ . 1 . 2]" 1
113 1 17 GLU HA 1 18 ASN H 5.000 . 5.000 3.383 3.300 3.462 . 0 0 "[ . 1 . 2]" 1
114 1 15 GLN HA 1 18 ASN H 5.000 . 5.000 3.679 3.260 4.530 . 0 0 "[ . 1 . 2]" 1
115 1 17 GLU HB3 1 18 ASN H 6.000 . 6.000 3.411 3.068 4.142 . 0 0 "[ . 1 . 2]" 1
116 1 17 GLU HB2 1 18 ASN H 6.000 . 6.000 4.045 3.670 4.339 . 0 0 "[ . 1 . 2]" 1
117 1 18 ASN H 1 19 TYR H 3.400 . 3.400 2.530 2.214 2.622 . 0 0 "[ . 1 . 2]" 1
118 1 15 GLN HA 1 18 ASN QD 6.000 . 6.000 4.334 3.051 5.364 . 0 0 "[ . 1 . 2]" 1
119 1 17 GLU HA 1 19 TYR H 5.000 . 5.000 3.476 3.282 3.903 . 0 0 "[ . 1 . 2]" 1
120 1 19 TYR H 2 15 LEU MD2 3.700 . 3.700 3.018 2.886 3.154 . 0 0 "[ . 1 . 2]" 1
121 1 19 TYR H 2 15 LEU MD1 6.000 . 6.000 4.842 4.601 4.944 . 0 0 "[ . 1 . 2]" 1
122 1 18 ASN HA 1 19 TYR H 3.400 . 3.400 3.388 3.286 3.459 0.059 4 0 "[ . 1 . 2]" 1
123 1 18 ASN HB3 1 19 TYR H 6.000 . 6.000 3.486 3.067 3.823 . 0 0 "[ . 1 . 2]" 1
124 1 18 ASN HB2 1 19 TYR H 6.000 . 6.000 3.822 3.515 4.109 . 0 0 "[ . 1 . 2]" 1
125 1 19 TYR H 1 20 CYS H 3.400 . 3.400 2.498 2.177 2.722 . 0 0 "[ . 1 . 2]" 1
126 1 19 TYR H 1 20 CYS HB3 6.000 . 6.000 4.489 4.173 4.697 . 0 0 "[ . 1 . 2]" 1
127 1 19 TYR H 1 20 CYS HB2 6.000 . 6.000 4.873 4.412 5.838 . 0 0 "[ . 1 . 2]" 1
128 1 19 TYR QD 2 15 LEU MD1 6.400 . 6.400 3.440 2.321 4.087 . 0 0 "[ . 1 . 2]" 1
129 1 16 LEU MD1 1 19 TYR QD 7.000 . 7.000 3.534 2.601 4.449 . 0 0 "[ . 1 . 2]" 1
130 1 16 LEU MD2 1 19 TYR QD 8.000 . 8.000 3.182 1.883 4.992 . 0 0 "[ . 1 . 2]" 1
131 1 19 TYR QD 2 15 LEU MD2 5.700 . 5.700 2.701 1.988 3.528 . 0 0 "[ . 1 . 2]" 1
132 1 19 TYR QD 2 15 LEU HB3 8.000 . 8.000 5.962 5.185 6.674 . 0 0 "[ . 1 . 2]" 1
133 1 2 LEU QB 1 19 TYR QD 7.000 . 7.000 3.771 2.371 5.047 . 0 0 "[ . 1 . 2]" 1
134 1 2 LEU MD1 1 19 TYR QD 8.000 . 8.000 2.591 2.190 3.432 . 0 0 "[ . 1 . 2]" 1
135 1 18 ASN HB3 1 19 TYR QD 4.700 . 4.700 3.590 2.757 4.378 . 0 0 "[ . 1 . 2]" 1
136 1 19 TYR QD 2 27 THR MG 8.000 . 8.000 5.667 4.151 6.070 . 0 0 "[ . 1 . 2]" 1
137 1 2 LEU MD1 1 19 TYR QE . . 3.400 2.473 2.222 2.669 . 0 0 "[ . 1 . 2]" 1
138 1 18 ASN HB3 1 19 TYR QE 4.700 . 4.700 3.702 2.923 4.464 . 0 0 "[ . 1 . 2]" 1
139 1 15 GLN HA 1 19 TYR QE 7.000 . 7.000 5.558 4.541 6.298 . 0 0 "[ . 1 . 2]" 1
140 1 19 TYR QE 2 15 LEU MD1 8.000 . 8.000 5.228 4.286 5.693 . 0 0 "[ . 1 . 2]" 1
141 1 16 LEU HA 1 19 TYR QD 4.700 . 4.700 2.771 1.846 3.923 . 0 0 "[ . 1 . 2]" 1
142 1 16 LEU MD1 1 19 TYR QE 8.000 . 8.000 3.606 2.214 5.305 . 0 0 "[ . 1 . 2]" 1
143 1 16 LEU MD2 1 19 TYR QE 8.000 . 8.000 4.181 2.277 5.576 . 0 0 "[ . 1 . 2]" 1
144 1 16 LEU HA 1 19 TYR QE 4.700 . 4.700 2.401 1.855 3.033 . 0 0 "[ . 1 . 2]" 1
145 1 19 TYR HB3 2 15 LEU MD1 5.400 . 5.400 3.266 2.736 3.837 . 0 0 "[ . 1 . 2]" 1
146 1 19 TYR HB3 2 15 LEU MD2 5.400 . 5.400 3.136 2.823 3.713 . 0 0 "[ . 1 . 2]" 1
147 1 19 TYR HB2 2 15 LEU MD1 7.000 . 7.000 2.759 2.265 3.104 . 0 0 "[ . 1 . 2]" 1
148 1 19 TYR HB2 2 15 LEU MD2 5.400 . 5.400 1.875 1.696 2.282 0.104 8 0 "[ . 1 . 2]" 1
149 1 19 TYR HA 1 20 CYS H 5.000 . 5.000 3.267 3.082 3.573 . 0 0 "[ . 1 . 2]" 1
150 1 17 GLU HA 1 20 CYS H 5.000 . 5.000 3.824 3.145 4.354 . 0 0 "[ . 1 . 2]" 1
151 1 19 TYR HB3 1 20 CYS H 6.000 . 6.000 4.331 3.580 4.540 . 0 0 "[ . 1 . 2]" 1
152 1 19 TYR HB2 1 20 CYS H 6.000 . 6.000 3.528 2.481 3.914 . 0 0 "[ . 1 . 2]" 1
153 1 20 CYS HA 2 24 PHE HA 3.400 . 3.400 1.933 1.847 2.168 . 0 0 "[ . 1 . 2]" 1
154 1 20 CYS HA 2 24 PHE HB3 4.400 . 4.400 3.087 2.630 3.477 . 0 0 "[ . 1 . 2]" 1
155 1 20 CYS HA 2 24 PHE HB2 4.400 . 4.400 2.898 2.398 3.335 . 0 0 "[ . 1 . 2]" 1
156 1 20 CYS HA 2 15 LEU MD2 6.000 . 6.000 3.161 2.706 3.774 . 0 0 "[ . 1 . 2]" 1
157 1 20 CYS H 1 21 ASN H 5.000 . 5.000 4.557 4.380 4.700 . 0 0 "[ . 1 . 2]" 1
158 1 20 CYS HA 1 21 ASN H 3.400 . 3.400 2.279 2.190 2.401 . 0 0 "[ . 1 . 2]" 1
159 1 21 ASN H 2 24 PHE HA 3.400 . 3.400 2.224 1.874 2.781 . 0 0 "[ . 1 . 2]" 1
160 1 21 ASN H 2 25 PHE H 5.000 . 5.000 3.072 2.150 4.048 . 0 0 "[ . 1 . 2]" 1
161 1 20 CYS HB3 1 21 ASN H 4.400 . 4.400 4.102 3.801 4.367 . 0 0 "[ . 1 . 2]" 1
162 1 20 CYS HB2 1 21 ASN H 4.400 . 4.400 3.864 2.942 4.356 . 0 0 "[ . 1 . 2]" 1
163 1 21 ASN H 2 24 PHE HB3 6.000 . 6.000 4.427 4.070 4.969 . 0 0 "[ . 1 . 2]" 1
164 1 21 ASN H 2 24 PHE HB2 6.000 . 6.000 4.426 3.782 4.963 . 0 0 "[ . 1 . 2]" 1
165 1 21 ASN HD21 2 23 GLY HA3 7.000 . 7.000 5.429 4.373 6.264 . 0 0 "[ . 1 . 2]" 1
166 1 21 ASN HD22 2 23 GLY HA3 7.000 . 7.000 6.390 3.703 7.010 0.010 17 0 "[ . 1 . 2]" 1
167 1 13 LEU MD1 2 1 PHE HB3 7.000 . 7.000 4.333 2.667 5.296 . 0 0 "[ . 1 . 2]" 1
168 1 13 LEU MD2 2 1 PHE HB3 7.000 . 7.000 4.538 1.841 5.680 . 0 0 "[ . 1 . 2]" 1
169 1 13 LEU MD1 2 1 PHE HB2 7.000 . 7.000 4.117 1.844 5.644 . 0 0 "[ . 1 . 2]" 1
170 1 13 LEU MD2 2 1 PHE HB2 7.000 . 7.000 4.324 2.052 5.743 . 0 0 "[ . 1 . 2]" 1
171 2 1 PHE QD 2 2 VAL MG1 8.000 . 8.000 4.477 2.039 5.595 . 0 0 "[ . 1 . 2]" 1
172 1 13 LEU MD1 2 1 PHE QD 8.000 . 8.000 3.134 1.813 4.433 . 0 0 "[ . 1 . 2]" 1
173 1 13 LEU MD2 2 1 PHE QD 8.000 . 8.000 3.223 1.858 4.390 . 0 0 "[ . 1 . 2]" 1
174 1 13 LEU MD1 2 1 PHE QE 8.000 . 8.000 3.477 1.989 5.167 . 0 0 "[ . 1 . 2]" 1
175 2 1 PHE QE 2 14 ALA MB 8.000 . 8.000 4.731 2.628 6.003 . 0 0 "[ . 1 . 2]" 1
176 2 1 PHE QE 2 18 VAL MG1 7.300 . 7.300 4.633 2.461 5.695 . 0 0 "[ . 1 . 2]" 1
177 2 1 PHE HA 2 2 VAL H 3.400 . 3.400 3.000 2.425 3.530 0.130 11 0 "[ . 1 . 2]" 1
178 2 1 PHE HB3 2 2 VAL H 3.400 . 3.400 2.307 1.847 3.436 0.036 7 0 "[ . 1 . 2]" 1
179 2 1 PHE HB2 2 2 VAL H 3.400 . 3.400 2.938 1.886 3.434 0.034 13 0 "[ . 1 . 2]" 1
180 2 2 VAL HA 2 3 ASN H 3.400 . 3.400 2.796 2.216 3.478 0.078 1 0 "[ . 1 . 2]" 1
181 2 2 VAL HB 2 3 ASN H 4.300 . 4.300 3.048 1.887 4.309 0.009 11 0 "[ . 1 . 2]" 1
182 2 2 VAL MG2 2 3 ASN H 5.300 . 5.300 2.823 1.842 4.050 . 0 0 "[ . 1 . 2]" 1
183 2 2 VAL MG1 2 3 ASN H 5.300 . 5.300 3.614 2.315 4.412 . 0 0 "[ . 1 . 2]" 1
184 1 10 ILE MG 2 3 ASN HA 6.000 . 6.000 2.044 1.825 2.755 . 0 0 "[ . 1 . 2]" 1
185 1 10 ILE MG 2 3 ASN HB3 7.000 . 7.000 3.536 1.841 4.972 . 0 0 "[ . 1 . 2]" 1
186 1 10 ILE MD 2 3 ASN HB3 7.000 . 7.000 4.580 3.020 5.685 . 0 0 "[ . 1 . 2]" 1
187 2 3 ASN HA 2 4 GLN H 3.400 . 3.400 2.442 2.197 2.932 . 0 0 "[ . 1 . 2]" 1
188 2 3 ASN HB3 2 4 GLN H 6.000 . 6.000 4.126 3.089 4.657 . 0 0 "[ . 1 . 2]" 1
189 2 3 ASN HB2 2 4 GLN H 6.000 . 6.000 4.378 3.870 4.648 . 0 0 "[ . 1 . 2]" 1
190 1 10 ILE MG 2 4 GLN H 6.000 . 6.000 1.965 1.706 2.353 0.094 14 0 "[ . 1 . 2]" 1
191 1 10 ILE MD 2 4 GLN H 6.000 . 6.000 4.739 4.036 5.076 . 0 0 "[ . 1 . 2]" 1
192 2 2 VAL MG2 2 4 GLN H 6.000 . 6.000 4.640 4.054 4.885 . 0 0 "[ . 1 . 2]" 1
193 1 10 ILE MG 2 4 GLN HA 6.000 . 6.000 3.919 3.485 4.415 . 0 0 "[ . 1 . 2]" 1
194 2 4 GLN HA 2 5 HIS H 3.400 . 3.400 2.314 2.186 2.628 . 0 0 "[ . 1 . 2]" 1
195 2 4 GLN HB3 2 5 HIS H 6.000 . 6.000 3.747 2.728 4.354 . 0 0 "[ . 1 . 2]" 1
196 2 4 GLN HB2 2 5 HIS H 6.000 . 6.000 4.309 3.817 4.696 . 0 0 "[ . 1 . 2]" 1
197 2 4 GLN HG3 2 5 HIS H 6.000 . 6.000 3.122 1.874 4.182 . 0 0 "[ . 1 . 2]" 1
198 2 4 GLN HG2 2 5 HIS H 6.000 . 6.000 3.383 1.915 5.542 . 0 0 "[ . 1 . 2]" 1
199 1 10 ILE MD 2 5 HIS H 6.000 . 6.000 4.917 4.710 4.983 . 0 0 "[ . 1 . 2]" 1
200 1 10 ILE MG 2 5 HIS H 6.000 . 6.000 4.629 4.041 4.863 . 0 0 "[ . 1 . 2]" 1
201 1 10 ILE MD 2 5 HIS HE1 4.400 . 4.400 2.503 1.789 3.538 0.011 17 0 "[ . 1 . 2]" 1
202 2 5 HIS HA 2 6 LEU H 3.400 . 3.400 2.231 2.193 2.372 . 0 0 "[ . 1 . 2]" 1
203 2 5 HIS HB3 2 6 LEU H 6.000 . 6.000 3.622 2.977 4.234 . 0 0 "[ . 1 . 2]" 1
204 2 5 HIS HB2 2 6 LEU H 6.000 . 6.000 4.221 3.798 4.618 . 0 0 "[ . 1 . 2]" 1
205 2 6 LEU HA 2 10 ASP HB3 6.000 . 6.000 2.966 2.001 3.585 . 0 0 "[ . 1 . 2]" 1
206 2 6 LEU HA 2 10 ASP HB2 6.000 . 6.000 3.244 2.079 3.937 . 0 0 "[ . 1 . 2]" 1
207 2 6 LEU HG 2 7 CYS H 5.000 . 5.000 4.296 3.409 5.043 0.043 10 0 "[ . 1 . 2]" 1
208 2 6 LEU HB3 2 7 CYS H 6.000 . 6.000 3.141 2.328 3.761 . 0 0 "[ . 1 . 2]" 1
209 2 6 LEU HB2 2 7 CYS H 6.000 . 6.000 4.272 3.792 4.571 . 0 0 "[ . 1 . 2]" 1
210 2 7 CYS H 2 10 ASP HB2 4.400 . 4.400 2.030 1.840 2.432 . 0 0 "[ . 1 . 2]" 1
211 2 7 CYS H 2 10 ASP HB3 4.400 . 4.400 2.898 2.286 4.124 . 0 0 "[ . 1 . 2]" 1
212 2 6 LEU HA 2 7 CYS H 3.400 . 3.400 2.288 2.194 2.587 . 0 0 "[ . 1 . 2]" 1
213 2 6 LEU MD1 2 7 CYS H 5.000 . 5.000 3.132 2.080 4.086 . 0 0 "[ . 1 . 2]" 1
214 2 6 LEU MD2 2 7 CYS H 6.000 . 6.000 4.464 3.932 5.101 . 0 0 "[ . 1 . 2]" 1
215 2 7 CYS HA 2 11 LEU MD1 6.000 . 6.000 4.377 3.073 5.001 . 0 0 "[ . 1 . 2]" 1
216 2 7 CYS HA 2 11 LEU MD2 6.000 . 6.000 3.679 2.075 4.980 . 0 0 "[ . 1 . 2]" 1
217 2 8 GLY H 2 10 ASP H 5.000 . 5.000 4.201 2.977 4.643 . 0 0 "[ . 1 . 2]" 1
218 2 7 CYS HB3 2 8 GLY H 6.000 . 6.000 3.610 1.931 4.344 . 0 0 "[ . 1 . 2]" 1
219 2 7 CYS HB2 2 8 GLY H 6.000 . 6.000 4.225 2.289 4.644 . 0 0 "[ . 1 . 2]" 1
220 2 7 CYS HA 2 8 GLY H 3.400 . 3.400 2.432 2.199 3.511 0.111 15 0 "[ . 1 . 2]" 1
221 2 9 SER H 2 10 ASP H 5.000 . 5.000 2.721 2.398 2.873 . 0 0 "[ . 1 . 2]" 1
222 2 8 GLY QA 2 9 SER H 4.400 . 4.400 2.217 2.152 2.275 . 0 0 "[ . 1 . 2]" 1
223 2 9 SER HA 2 12 VAL MG1 3.700 . 3.700 2.697 2.546 2.827 . 0 0 "[ . 1 . 2]" 1
224 2 9 SER HA 2 12 VAL MG2 3.700 . 3.700 2.610 2.093 2.912 . 0 0 "[ . 1 . 2]" 1
225 2 9 SER HB3 2 12 VAL MG1 7.000 . 7.000 4.606 3.613 5.306 . 0 0 "[ . 1 . 2]" 1
226 2 9 SER HB3 2 12 VAL MG2 7.000 . 7.000 3.554 2.449 4.554 . 0 0 "[ . 1 . 2]" 1
227 2 9 SER HA 2 10 ASP H 3.400 . 3.400 3.428 3.315 3.484 0.084 10 0 "[ . 1 . 2]" 1
228 2 9 SER HB3 2 10 ASP H 6.000 . 6.000 3.769 2.887 4.436 . 0 0 "[ . 1 . 2]" 1
229 2 9 SER HB2 2 10 ASP H 6.000 . 6.000 3.877 3.092 4.433 . 0 0 "[ . 1 . 2]" 1
230 2 10 ASP H 2 11 LEU HB3 6.000 . 6.000 6.036 5.962 6.085 0.085 13 0 "[ . 1 . 2]" 1
231 2 10 ASP H 2 11 LEU HB2 6.000 . 6.000 4.528 4.452 4.668 . 0 0 "[ . 1 . 2]" 1
232 2 10 ASP H 2 11 LEU H 3.400 . 3.400 2.637 2.567 2.691 . 0 0 "[ . 1 . 2]" 1
233 2 10 ASP HA 2 13 GLU QG 6.000 . 6.000 4.053 3.569 4.605 . 0 0 "[ . 1 . 2]" 1
234 2 10 ASP HA 2 13 GLU HB3 3.700 . 3.700 3.090 2.626 3.665 . 0 0 "[ . 1 . 2]" 1
235 2 6 LEU MD1 2 10 ASP HA 6.000 . 6.000 4.013 3.194 4.919 . 0 0 "[ . 1 . 2]" 1
236 2 6 LEU MD1 2 10 ASP HB3 6.000 . 6.000 2.381 1.722 3.092 0.078 14 0 "[ . 1 . 2]" 1
237 2 6 LEU MD2 2 10 ASP HB3 6.000 . 6.000 3.909 3.349 4.748 . 0 0 "[ . 1 . 2]" 1
238 2 6 LEU MD2 2 10 ASP HB2 6.000 . 6.000 4.681 3.638 5.001 . 0 0 "[ . 1 . 2]" 1
239 2 10 ASP HA 2 11 LEU H 5.000 . 5.000 3.469 3.424 3.525 . 0 0 "[ . 1 . 2]" 1
240 2 6 LEU HB3 2 11 LEU HA 6.000 . 6.000 3.229 2.800 3.578 . 0 0 "[ . 1 . 2]" 1
241 2 6 LEU HG 2 11 LEU HA 5.000 . 5.000 3.362 2.669 4.080 . 0 0 "[ . 1 . 2]" 1
242 2 11 LEU HA 2 14 ALA MB 6.000 . 6.000 2.996 2.741 3.132 . 0 0 "[ . 1 . 2]" 1
243 2 11 LEU MD2 2 15 LEU MD1 7.000 . 7.000 3.692 2.299 4.764 . 0 0 "[ . 1 . 2]" 1
244 2 11 LEU MD2 2 14 ALA MB 7.000 . 7.000 3.609 3.027 4.260 . 0 0 "[ . 1 . 2]" 1
245 2 11 LEU MD1 2 15 LEU MD1 5.400 . 5.400 3.288 2.850 3.600 . 0 0 "[ . 1 . 2]" 1
246 2 12 VAL H 2 13 GLU H 4.400 . 4.400 2.637 2.550 2.757 . 0 0 "[ . 1 . 2]" 1
247 2 11 LEU HB3 2 12 VAL H 4.400 . 4.400 2.917 2.621 3.350 . 0 0 "[ . 1 . 2]" 1
248 2 12 VAL HA 2 15 LEU HB3 6.000 . 6.000 3.845 3.633 4.169 . 0 0 "[ . 1 . 2]" 1
249 2 12 VAL HA 2 15 LEU HB2 6.000 . 6.000 2.222 1.979 2.600 . 0 0 "[ . 1 . 2]" 1
250 2 12 VAL HA 2 15 LEU MD2 6.000 . 6.000 4.338 4.149 4.520 . 0 0 "[ . 1 . 2]" 1
251 2 12 VAL HA 2 15 LEU MD1 3.700 . 3.700 1.936 1.813 2.158 . 0 0 "[ . 1 . 2]" 1
252 2 12 VAL MG2 2 13 GLU H 4.400 . 4.400 2.332 2.125 2.660 . 0 0 "[ . 1 . 2]" 1
253 2 12 VAL HA 2 13 GLU H 5.000 . 5.000 3.425 3.394 3.479 . 0 0 "[ . 1 . 2]" 1
254 2 10 ASP HA 2 13 GLU H 5.000 . 5.000 3.401 3.214 3.613 . 0 0 "[ . 1 . 2]" 1
255 2 13 GLU H 2 14 ALA MB 5.000 . 5.000 4.098 4.033 4.159 . 0 0 "[ . 1 . 2]" 1
256 2 13 GLU HA 2 16 TYR HB2 3.700 . 3.700 1.977 1.855 2.093 . 0 0 "[ . 1 . 2]" 1
257 2 13 GLU HA 2 14 ALA H 5.000 . 5.000 3.558 3.530 3.580 . 0 0 "[ . 1 . 2]" 1
258 2 13 GLU QG 2 14 ALA H 6.000 . 6.000 4.067 3.545 4.366 . 0 0 "[ . 1 . 2]" 1
259 1 16 LEU MD1 2 14 ALA H 7.000 . 7.000 4.393 3.665 5.305 . 0 0 "[ . 1 . 2]" 1
260 2 11 LEU HA 2 14 ALA H 3.400 . 3.400 3.440 3.410 3.473 0.073 20 0 "[ . 1 . 2]" 1
261 2 13 GLU HB3 2 14 ALA H 4.400 . 4.400 2.417 2.207 2.725 . 0 0 "[ . 1 . 2]" 1
262 2 13 GLU HB2 2 14 ALA H 4.400 . 4.400 3.389 2.967 3.670 . 0 0 "[ . 1 . 2]" 1
263 2 14 ALA H 2 15 LEU H 3.400 . 3.400 2.605 2.533 2.668 . 0 0 "[ . 1 . 2]" 1
264 2 6 LEU MD2 2 14 ALA HA 6.500 . 6.500 4.633 3.731 5.308 . 0 0 "[ . 1 . 2]" 1
265 2 6 LEU MD1 2 14 ALA MB 7.000 . 7.000 3.001 2.198 4.005 . 0 0 "[ . 1 . 2]" 1
266 2 6 LEU MD2 2 14 ALA MB 7.000 . 7.000 2.608 1.672 3.743 0.128 2 0 "[ . 1 . 2]" 1
267 2 14 ALA MB 2 18 VAL MG2 7.000 . 7.000 3.971 3.725 4.175 . 0 0 "[ . 1 . 2]" 1
268 2 14 ALA HA 2 15 LEU H 5.000 . 5.000 3.532 3.493 3.556 . 0 0 "[ . 1 . 2]" 1
269 2 15 LEU H 2 16 TYR H 3.400 . 3.400 2.462 2.380 2.545 . 0 0 "[ . 1 . 2]" 1
270 2 12 VAL HA 2 15 LEU H 3.400 . 3.400 3.222 3.101 3.415 0.015 12 0 "[ . 1 . 2]" 1
271 2 14 ALA MB 2 15 LEU H 3.700 . 3.700 2.560 2.427 2.817 . 0 0 "[ . 1 . 2]" 1
272 2 15 LEU H 2 18 VAL MG2 7.000 . 7.000 3.928 3.826 4.048 . 0 0 "[ . 1 . 2]" 1
273 1 16 LEU MD2 2 15 LEU H 4.400 . 4.400 3.019 2.550 3.460 . 0 0 "[ . 1 . 2]" 1
274 1 16 LEU MD2 2 15 LEU HA 4.400 . 4.400 3.098 2.434 3.591 . 0 0 "[ . 1 . 2]" 1
275 2 16 TYR H 2 17 LEU H 3.400 . 3.400 3.079 2.913 3.274 . 0 0 "[ . 1 . 2]" 1
276 2 15 LEU HB3 2 16 TYR H 6.000 . 6.000 3.670 3.509 3.803 . 0 0 "[ . 1 . 2]" 1
277 2 15 LEU HB2 2 16 TYR H 6.000 . 6.000 2.500 2.383 2.663 . 0 0 "[ . 1 . 2]" 1
278 2 15 LEU HA 2 16 TYR H 3.400 . 3.400 3.517 3.496 3.537 0.137 6 0 "[ . 1 . 2]" 1
279 2 14 ALA MB 2 16 TYR H 6.000 . 6.000 4.495 4.339 4.686 . 0 0 "[ . 1 . 2]" 1
280 2 12 VAL MG2 2 16 TYR H 6.000 . 6.000 4.230 4.040 4.473 . 0 0 "[ . 1 . 2]" 1
281 2 12 VAL MG1 2 16 TYR H 6.000 . 6.000 5.113 5.075 5.154 . 0 0 "[ . 1 . 2]" 1
282 2 16 TYR QD 2 17 LEU HA 7.000 . 7.000 4.168 3.660 4.920 . 0 0 "[ . 1 . 2]" 1
283 2 13 GLU HA 2 16 TYR QD 5.400 . 5.400 2.973 2.441 3.759 . 0 0 "[ . 1 . 2]" 1
284 2 13 GLU HB2 2 16 TYR QD 6.400 . 6.400 4.949 4.396 5.695 . 0 0 "[ . 1 . 2]" 1
285 2 12 VAL MG2 2 16 TYR QD 6.400 . 6.400 2.805 2.434 3.397 . 0 0 "[ . 1 . 2]" 1
286 2 12 VAL MG2 2 16 TYR QE 6.400 . 6.400 3.680 3.293 4.368 . 0 0 "[ . 1 . 2]" 1
287 2 13 GLU HG2 2 16 TYR QD 6.400 . 6.400 4.626 3.418 5.877 . 0 0 "[ . 1 . 2]" 1
288 2 16 TYR QD 2 17 LEU MD1 8.000 . 8.000 5.154 3.647 6.116 . 0 0 "[ . 1 . 2]" 1
289 2 16 TYR QD 2 17 LEU MD2 8.000 . 8.000 4.906 3.607 5.809 . 0 0 "[ . 1 . 2]" 1
290 2 13 GLU QG 2 16 TYR QE 8.000 . 8.000 5.498 4.812 6.384 . 0 0 "[ . 1 . 2]" 1
291 2 16 TYR HB3 2 17 LEU H 4.600 . 4.600 2.463 1.840 3.231 . 0 0 "[ . 1 . 2]" 1
292 2 16 TYR HB3 2 17 LEU HB3 4.600 . 4.600 4.690 4.634 4.759 0.159 8 0 "[ . 1 . 2]" 1
293 2 17 LEU H 2 18 VAL MG2 6.000 . 6.000 3.678 3.271 4.078 . 0 0 "[ . 1 . 2]" 1
294 2 16 TYR HA 2 17 LEU H 5.000 . 5.000 3.539 3.502 3.580 . 0 0 "[ . 1 . 2]" 1
295 2 16 TYR QD 2 17 LEU H 7.000 . 7.000 4.181 3.714 4.652 . 0 0 "[ . 1 . 2]" 1
296 2 15 LEU HA 2 17 LEU H 5.000 . 5.000 4.262 3.615 4.977 . 0 0 "[ . 1 . 2]" 1
297 2 16 TYR HB2 2 17 LEU H 5.400 . 5.400 3.182 2.774 3.524 . 0 0 "[ . 1 . 2]" 1
298 2 17 LEU H 2 18 VAL H 3.400 . 3.400 2.731 2.425 3.073 . 0 0 "[ . 1 . 2]" 1
299 2 14 ALA HA 2 17 LEU H 5.000 . 5.000 4.067 3.916 4.244 . 0 0 "[ . 1 . 2]" 1
300 2 16 TYR HB3 2 17 LEU HA 6.000 . 6.000 3.815 3.592 4.060 . 0 0 "[ . 1 . 2]" 1
301 2 16 TYR HB2 2 17 LEU HA 6.000 . 6.000 5.285 5.141 5.431 . 0 0 "[ . 1 . 2]" 1
302 2 18 VAL H 2 19 CYS H 3.400 . 3.400 2.846 2.612 3.097 . 0 0 "[ . 1 . 2]" 1
303 2 15 LEU HA 2 18 VAL H 3.400 . 3.400 3.466 3.422 3.496 0.096 19 0 "[ . 1 . 2]" 1
304 2 17 LEU HB3 2 18 VAL H 3.700 . 3.700 2.826 2.276 3.826 0.126 15 0 "[ . 1 . 2]" 1
305 2 17 LEU HB2 2 18 VAL H 3.700 . 3.700 3.335 2.351 3.721 0.021 11 0 "[ . 1 . 2]" 1
306 2 17 LEU MD1 2 18 VAL H 6.000 . 6.000 3.982 3.357 4.721 . 0 0 "[ . 1 . 2]" 1
307 2 15 LEU HA 2 19 CYS H 3.400 . 3.400 3.295 3.068 3.465 0.065 15 0 "[ . 1 . 2]" 1
308 2 18 VAL HA 2 19 CYS H 3.400 . 3.400 3.530 3.523 3.536 0.136 12 0 "[ . 1 . 2]" 1
309 2 16 TYR HA 2 19 CYS H 5.000 . 5.000 4.547 4.032 4.945 . 0 0 "[ . 1 . 2]" 1
310 2 18 VAL HB 2 19 CYS H 3.400 . 3.400 3.505 3.455 3.567 0.167 15 0 "[ . 1 . 2]" 1
311 2 18 VAL MG1 2 19 CYS H 4.400 . 4.400 3.738 3.698 3.774 . 0 0 "[ . 1 . 2]" 1
312 2 18 VAL MG2 2 19 CYS H 4.400 . 4.400 1.738 1.723 1.751 0.077 15 0 "[ . 1 . 2]" 1
313 2 19 CYS H 2 20 GLY H 3.400 . 3.400 2.453 2.160 2.621 . 0 0 "[ . 1 . 2]" 1
314 2 19 CYS H 2 20 GLY QA 4.400 . 4.400 4.046 4.006 4.077 . 0 0 "[ . 1 . 2]" 1
315 2 18 VAL MG2 2 19 CYS HA 6.000 . 6.000 3.582 3.418 3.709 . 0 0 "[ . 1 . 2]" 1
316 2 20 GLY QA 2 21 GLU HB3 6.000 . 6.000 4.929 4.424 5.259 . 0 0 "[ . 1 . 2]" 1
317 2 20 GLY QA 2 21 GLU H 3.700 . 3.700 2.213 2.154 2.323 . 0 0 "[ . 1 . 2]" 1
318 2 20 GLY QA 2 22 ARG H 4.400 . 4.400 3.420 3.149 3.762 . 0 0 "[ . 1 . 2]" 1
319 2 20 GLY H 2 21 GLU H 4.600 . 4.600 4.358 4.106 4.570 . 0 0 "[ . 1 . 2]" 1
320 2 16 TYR HA 2 20 GLY H 5.000 . 5.000 3.077 2.404 3.919 . 0 0 "[ . 1 . 2]" 1
321 2 21 GLU H 2 22 ARG H 3.400 . 3.400 2.679 2.411 2.848 . 0 0 "[ . 1 . 2]" 1
322 2 21 GLU H 2 23 GLY H 5.000 . 5.000 4.378 4.180 4.659 . 0 0 "[ . 1 . 2]" 1
323 2 21 GLU HA 2 22 ARG H 3.400 . 3.400 3.390 3.152 3.505 0.105 6 0 "[ . 1 . 2]" 1
324 2 21 GLU HB3 2 22 ARG H 4.400 . 4.400 3.641 2.775 4.395 . 0 0 "[ . 1 . 2]" 1
325 2 21 GLU HB2 2 22 ARG H 4.400 . 4.400 3.841 3.399 4.388 . 0 0 "[ . 1 . 2]" 1
326 2 22 ARG HA 2 22 ARG HD3 5.000 . 5.000 2.669 1.858 3.564 . 0 0 "[ . 1 . 2]" 1
327 2 22 ARG HA 2 22 ARG HD2 5.000 . 5.000 2.667 1.857 3.673 . 0 0 "[ . 1 . 2]" 1
328 2 21 GLU HA 2 23 GLY H 3.400 . 3.400 3.316 3.064 3.452 0.052 6 0 "[ . 1 . 2]" 1
329 2 22 ARG HA 2 23 GLY H 3.400 . 3.400 3.325 3.144 3.462 0.062 8 0 "[ . 1 . 2]" 1
330 2 22 ARG HB3 2 23 GLY H 5.000 . 5.000 3.760 3.293 4.502 . 0 0 "[ . 1 . 2]" 1
331 2 22 ARG HB2 2 23 GLY H 5.000 . 5.000 3.748 3.150 4.168 . 0 0 "[ . 1 . 2]" 1
332 2 22 ARG HD3 2 23 GLY H 5.400 . 5.400 5.135 4.609 5.392 . 0 0 "[ . 1 . 2]" 1
333 2 22 ARG HD2 2 23 GLY H 5.000 . 5.000 4.858 4.482 5.031 0.031 5 0 "[ . 1 . 2]" 1
334 2 22 ARG H 2 23 GLY H 3.400 . 3.400 2.647 2.541 2.797 . 0 0 "[ . 1 . 2]" 1
335 2 23 GLY H 2 24 PHE H 4.300 . 4.300 3.346 2.840 4.073 . 0 0 "[ . 1 . 2]" 1
336 2 23 GLY QA 2 24 PHE H 5.000 . 5.000 2.317 2.162 2.474 . 0 0 "[ . 1 . 2]" 1
337 2 24 PHE H 2 25 PHE H 5.000 . 5.000 4.599 4.481 4.687 . 0 0 "[ . 1 . 2]" 1
338 2 12 VAL MG1 2 24 PHE QD 6.400 . 6.400 3.581 2.853 4.162 . 0 0 "[ . 1 . 2]" 1
339 2 12 VAL MG2 2 24 PHE QD 6.400 . 6.400 4.992 4.901 5.035 . 0 0 "[ . 1 . 2]" 1
340 2 15 LEU HB3 2 24 PHE QD 4.700 . 4.700 2.772 2.028 3.435 . 0 0 "[ . 1 . 2]" 1
341 2 15 LEU HB2 2 24 PHE QD 4.700 . 4.700 2.953 2.019 3.397 . 0 0 "[ . 1 . 2]" 1
342 2 15 LEU MD1 2 24 PHE QD 5.700 . 5.700 3.168 2.900 3.424 . 0 0 "[ . 1 . 2]" 1
343 2 15 LEU MD2 2 24 PHE QD 5.700 . 5.700 4.047 3.643 4.408 . 0 0 "[ . 1 . 2]" 1
344 2 16 TYR HA 2 24 PHE QD 7.000 . 7.000 2.816 2.346 3.342 . 0 0 "[ . 1 . 2]" 1
345 2 19 CYS HB3 2 24 PHE QD 6.400 . 6.400 3.830 3.104 4.931 . 0 0 "[ . 1 . 2]" 1
346 2 19 CYS HB2 2 24 PHE QD 6.400 . 6.400 3.556 2.975 4.255 . 0 0 "[ . 1 . 2]" 1
347 2 24 PHE QD 2 25 PHE H 5.400 . 5.400 3.596 2.831 4.377 . 0 0 "[ . 1 . 2]" 1
348 2 24 PHE QD 2 26 TYR HB3 7.000 . 7.000 3.057 2.336 4.071 . 0 0 "[ . 1 . 2]" 1
349 2 24 PHE QD 2 26 TYR HB2 7.000 . 7.000 4.210 3.287 5.656 . 0 0 "[ . 1 . 2]" 1
350 1 20 CYS HB3 2 24 PHE QD 7.000 . 7.000 5.926 4.378 6.492 . 0 0 "[ . 1 . 2]" 1
351 1 20 CYS HB2 2 24 PHE QD 7.000 . 7.000 4.675 4.053 5.136 . 0 0 "[ . 1 . 2]" 1
352 2 23 GLY QA 2 24 PHE QD 7.000 . 7.000 4.101 3.929 4.211 . 0 0 "[ . 1 . 2]" 1
353 2 24 PHE QD 2 25 PHE HA 7.000 . 7.000 3.698 3.062 4.632 . 0 0 "[ . 1 . 2]" 1
354 2 15 LEU HB2 2 24 PHE QE 5.700 . 5.700 3.955 3.315 4.331 . 0 0 "[ . 1 . 2]" 1
355 2 15 LEU MD1 2 24 PHE QE 5.700 . 5.700 4.200 3.980 4.398 . 0 0 "[ . 1 . 2]" 1
356 2 16 TYR HB2 2 24 PHE QE 6.500 . 6.500 3.809 3.327 4.314 . 0 0 "[ . 1 . 2]" 1
357 2 16 TYR HB3 2 24 PHE QE 6.500 . 6.500 4.584 4.200 5.094 . 0 0 "[ . 1 . 2]" 1
358 2 12 VAL HA 2 24 PHE QE 7.000 . 7.000 3.905 3.466 4.264 . 0 0 "[ . 1 . 2]" 1
359 2 16 TYR HA 2 24 PHE QE 4.700 . 4.700 2.240 1.918 2.632 . 0 0 "[ . 1 . 2]" 1
360 1 20 CYS HB2 2 24 PHE HA 3.400 . 3.400 3.034 1.869 3.412 0.012 12 0 "[ . 1 . 2]" 1
361 2 24 PHE HA 2 25 PHE H 3.400 . 3.400 2.531 2.231 2.774 . 0 0 "[ . 1 . 2]" 1
362 1 20 CYS HA 2 25 PHE H 3.400 . 3.400 2.034 1.856 2.572 . 0 0 "[ . 1 . 2]" 1
363 1 19 TYR HA 2 25 PHE H 5.000 . 5.000 4.669 4.245 5.011 0.011 8 0 "[ . 1 . 2]" 1
364 1 19 TYR QB 2 25 PHE H 6.000 . 6.000 3.842 3.349 4.676 . 0 0 "[ . 1 . 2]" 1
365 2 24 PHE QB 2 25 PHE H 3.700 . 3.700 2.315 1.859 3.066 . 0 0 "[ . 1 . 2]" 1
366 2 25 PHE H 2 26 TYR H 5.000 . 5.000 2.729 2.103 3.274 . 0 0 "[ . 1 . 2]" 1
367 2 25 PHE QD 2 27 THR MG 8.000 . 8.000 5.322 4.602 6.018 . 0 0 "[ . 1 . 2]" 1
368 1 19 TYR HA 2 25 PHE QD 7.000 . 7.000 4.453 3.621 5.379 . 0 0 "[ . 1 . 2]" 1
369 2 25 PHE QD 2 27 THR HA 7.000 . 7.000 5.379 4.343 6.309 . 0 0 "[ . 1 . 2]" 1
370 2 25 PHE QE 2 27 THR MG 8.000 . 8.000 5.139 4.453 5.812 . 0 0 "[ . 1 . 2]" 1
371 1 21 ASN HA 2 25 PHE QE 7.500 . 7.500 6.289 3.690 6.904 . 0 0 "[ . 1 . 2]" 1
372 2 25 PHE HB3 2 26 TYR H 5.000 . 5.000 3.611 1.844 4.628 . 0 0 "[ . 1 . 2]" 1
373 2 25 PHE HB2 2 26 TYR H 5.000 . 5.000 4.264 3.052 4.698 . 0 0 "[ . 1 . 2]" 1
374 2 25 PHE HA 2 26 TYR H 3.400 . 3.400 3.042 2.538 3.550 0.150 13 0 "[ . 1 . 2]" 1
375 2 12 VAL MG1 2 26 TYR QD 6.400 . 6.400 2.488 1.993 2.890 . 0 0 "[ . 1 . 2]" 1
376 2 12 VAL MG2 2 26 TYR QD 6.400 . 6.400 4.635 4.356 4.933 . 0 0 "[ . 1 . 2]" 1
377 2 15 LEU MD1 2 26 TYR QD 6.400 . 6.400 3.139 2.789 3.636 . 0 0 "[ . 1 . 2]" 1
378 2 15 LEU MD2 2 26 TYR QD 8.000 . 8.000 4.877 4.366 5.380 . 0 0 "[ . 1 . 2]" 1
379 1 3 LEU MD1 2 26 TYR QD 8.500 . 8.500 5.434 4.587 6.184 . 0 0 "[ . 1 . 2]" 1
380 1 3 LEU MD2 2 26 TYR QD 8.500 . 8.500 3.668 2.555 4.721 . 0 0 "[ . 1 . 2]" 1
381 1 2 LEU HG 2 26 TYR QD 7.000 . 7.000 4.280 2.455 6.267 . 0 0 "[ . 1 . 2]" 1
382 2 11 LEU MD1 2 26 TYR QD 6.400 . 6.400 2.454 1.766 3.189 0.034 4 0 "[ . 1 . 2]" 1
383 2 11 LEU MD1 2 26 TYR QE 6.400 . 6.400 3.143 1.710 4.171 0.090 14 0 "[ . 1 . 2]" 1
384 2 12 VAL MG1 2 26 TYR QE 6.400 . 6.400 3.028 2.625 3.684 . 0 0 "[ . 1 . 2]" 1
385 2 15 LEU MD1 2 26 TYR QE 8.000 . 8.000 4.707 4.359 5.258 . 0 0 "[ . 1 . 2]" 1
386 2 11 LEU HB3 2 26 TYR QE 6.300 . 6.300 3.533 2.452 5.215 . 0 0 "[ . 1 . 2]" 1
387 2 11 LEU HB2 2 26 TYR QE 6.300 . 6.300 2.991 2.183 3.949 . 0 0 "[ . 1 . 2]" 1
388 1 3 LEU MD1 2 26 TYR QE 8.000 . 8.000 4.375 3.256 5.529 . 0 0 "[ . 1 . 2]" 1
389 1 3 LEU MD2 2 26 TYR QE 8.000 . 8.000 2.895 1.767 5.353 0.033 15 0 "[ . 1 . 2]" 1
390 2 26 TYR QE 2 28 LYS HA 8.000 . 8.000 3.347 1.893 4.646 . 0 0 "[ . 1 . 2]" 1
391 2 15 LEU MD1 2 26 TYR HA 6.000 . 6.000 3.186 2.395 3.553 . 0 0 "[ . 1 . 2]" 1
392 2 15 LEU MD2 2 26 TYR HA 6.000 . 6.000 4.332 3.508 4.836 . 0 0 "[ . 1 . 2]" 1
393 1 2 LEU HG 2 26 TYR HA 6.000 . 6.000 4.680 2.826 5.725 . 0 0 "[ . 1 . 2]" 1
394 2 15 LEU MD1 2 26 TYR HB3 3.400 . 3.400 2.531 1.761 2.930 0.039 2 0 "[ . 1 . 2]" 1
395 2 15 LEU MD1 2 26 TYR HB2 3.400 . 3.400 2.103 1.770 2.848 0.030 3 0 "[ . 1 . 2]" 1
396 2 26 TYR HB3 2 27 THR H 3.400 . 3.400 3.520 3.329 3.686 0.286 8 0 "[ . 1 . 2]" 1
397 2 26 TYR HB2 2 27 THR H 3.400 . 3.400 3.104 2.002 3.631 0.231 15 0 "[ . 1 . 2]" 1
398 2 26 TYR HA 2 27 THR H 3.400 . 3.400 2.637 2.439 3.002 . 0 0 "[ . 1 . 2]" 1
399 2 27 THR HA 2 28 LYS H 5.000 . 5.000 2.648 2.180 3.461 . 0 0 "[ . 1 . 2]" 1
400 2 27 THR HB 2 28 LYS H 3.400 . 3.400 2.544 1.794 3.468 0.068 11 0 "[ . 1 . 2]" 1
401 2 27 THR MG 2 28 LYS H 5.000 . 5.000 3.174 1.844 3.729 . 0 0 "[ . 1 . 2]" 1
402 2 28 LYS HA 2 29 PRO HD3 3.400 . 3.400 2.158 2.014 2.318 . 0 0 "[ . 1 . 2]" 1
403 2 28 LYS HA 2 29 PRO HD2 3.400 . 3.400 3.251 3.145 3.341 . 0 0 "[ . 1 . 2]" 1
404 2 28 LYS HB3 2 29 PRO HD3 3.400 . 3.400 2.956 2.619 3.538 0.138 14 0 "[ . 1 . 2]" 1
405 2 28 LYS HB3 2 29 PRO HD2 3.400 . 3.400 2.268 1.732 3.368 0.068 2 0 "[ . 1 . 2]" 1
406 2 28 LYS HB2 2 29 PRO HD3 3.400 . 3.400 3.154 1.840 3.695 0.295 18 0 "[ . 1 . 2]" 1
407 2 28 LYS HB2 2 29 PRO HD2 3.400 . 3.400 2.914 1.885 3.419 0.019 17 0 "[ . 1 . 2]" 1
408 2 28 LYS HG3 2 29 PRO HD3 3.400 . 3.400 2.491 1.863 3.461 0.061 15 0 "[ . 1 . 2]" 1
409 2 28 LYS HG2 2 29 PRO HD3 3.400 . 3.400 2.547 1.845 3.476 0.076 6 0 "[ . 1 . 2]" 1
410 2 29 PRO HA 2 30 THR H 3.400 . 3.400 2.695 2.224 3.482 0.082 15 0 "[ . 1 . 2]" 1
411 2 29 PRO QB 2 30 THR H 6.000 . 6.000 3.241 1.848 4.019 . 0 0 "[ . 1 . 2]" 1
412 2 29 PRO QG 2 30 THR H 6.000 . 6.000 4.241 2.129 4.948 . 0 0 "[ . 1 . 2]" 1
413 1 3 LEU H 1 3 LEU HB3 3.700 . 3.700 3.593 2.657 3.742 0.042 5 0 "[ . 1 . 2]" 1
414 1 4 GLU H 1 4 GLU HB3 3.400 . 3.400 3.018 2.494 3.417 0.017 9 0 "[ . 1 . 2]" 1
415 1 4 GLU H 1 4 GLU HB2 3.400 . 3.400 2.368 2.091 3.551 0.151 8 0 "[ . 1 . 2]" 1
416 1 7 CYS H 1 7 CYS HB3 3.400 . 3.400 2.742 2.391 3.012 . 0 0 "[ . 1 . 2]" 1
417 1 7 CYS H 1 7 CYS HB2 3.400 . 3.400 2.578 2.283 2.876 . 0 0 "[ . 1 . 2]" 1
418 1 8 HIS H 1 8 HIS HB3 3.400 . 3.400 2.630 2.446 2.867 . 0 0 "[ . 1 . 2]" 1
419 1 8 HIS H 1 8 HIS HB2 3.400 . 3.400 2.618 2.295 2.919 . 0 0 "[ . 1 . 2]" 1
420 1 10 ILE H 1 10 ILE HB 3.400 . 3.400 2.408 2.286 2.545 . 0 0 "[ . 1 . 2]" 1
421 1 13 LEU H 1 13 LEU HB3 3.400 . 3.400 3.069 2.182 3.574 0.174 19 0 "[ . 1 . 2]" 1
422 1 13 LEU H 1 13 LEU HB2 3.400 . 3.400 2.755 2.101 3.565 0.165 4 0 "[ . 1 . 2]" 1
423 1 14 TYR H 1 14 TYR HB3 3.400 . 3.400 2.630 2.421 2.949 . 0 0 "[ . 1 . 2]" 1
424 1 14 TYR H 1 14 TYR HB2 3.400 . 3.400 2.494 2.241 2.705 . 0 0 "[ . 1 . 2]" 1
425 1 15 GLN H 1 15 GLN HB3 3.400 . 3.400 3.203 2.660 3.417 0.017 12 0 "[ . 1 . 2]" 1
426 1 15 GLN H 1 15 GLN HB2 3.400 . 3.400 2.166 2.092 2.478 . 0 0 "[ . 1 . 2]" 1
427 1 16 LEU H 1 16 LEU HB3 3.400 . 3.400 2.530 2.302 3.212 . 0 0 "[ . 1 . 2]" 1
428 1 18 ASN H 1 18 ASN HB3 3.400 . 3.400 3.092 2.692 3.405 0.005 17 0 "[ . 1 . 2]" 1
429 1 18 ASN H 1 18 ASN HB2 3.400 . 3.400 2.215 2.092 2.550 . 0 0 "[ . 1 . 2]" 1
430 1 19 TYR H 1 19 TYR HB3 3.700 . 3.700 3.664 3.569 3.713 0.013 6 0 "[ . 1 . 2]" 1
431 1 19 TYR H 1 19 TYR HB2 3.400 . 3.400 2.605 2.408 2.786 . 0 0 "[ . 1 . 2]" 1
432 1 21 ASN H 1 21 ASN HB3 3.400 . 3.400 2.899 2.233 3.440 0.040 4 0 "[ . 1 . 2]" 1
433 1 21 ASN H 1 21 ASN HB2 3.400 . 3.400 2.577 2.104 3.557 0.157 19 0 "[ . 1 . 2]" 1
434 2 3 ASN H 2 3 ASN HB3 4.300 . 4.300 3.653 2.721 4.124 . 0 0 "[ . 1 . 2]" 1
435 2 3 ASN H 2 3 ASN HB2 4.300 . 4.300 3.022 2.108 3.733 . 0 0 "[ . 1 . 2]" 1
436 2 4 GLN H 2 4 GLN HB3 3.400 . 3.400 3.062 2.749 3.327 . 0 0 "[ . 1 . 2]" 1
437 2 4 GLN H 2 4 GLN HB2 3.400 . 3.400 2.960 2.425 3.308 . 0 0 "[ . 1 . 2]" 1
438 2 5 HIS H 2 5 HIS HB3 3.700 . 3.700 3.635 3.466 3.719 0.019 9 0 "[ . 1 . 2]" 1
439 2 5 HIS H 2 5 HIS HB2 3.400 . 3.400 2.619 2.185 2.984 . 0 0 "[ . 1 . 2]" 1
440 2 6 LEU H 2 6 LEU HB3 3.400 . 3.400 3.470 3.426 3.561 0.161 17 0 "[ . 1 . 2]" 1
441 2 6 LEU H 2 6 LEU HB2 3.400 . 3.400 2.245 2.157 2.324 . 0 0 "[ . 1 . 2]" 1
442 2 7 CYS H 2 7 CYS HB3 3.400 . 3.400 3.357 3.098 3.574 0.174 13 0 "[ . 1 . 2]" 1
443 2 7 CYS H 2 7 CYS HB2 3.400 . 3.400 3.096 2.315 3.404 0.004 15 0 "[ . 1 . 2]" 1
444 2 10 ASP H 2 10 ASP HB3 3.400 . 3.400 3.511 3.442 3.575 0.175 8 0 "[ . 1 . 2]" 1
445 2 10 ASP H 2 10 ASP HB2 3.400 . 3.400 2.423 2.119 2.872 . 0 0 "[ . 1 . 2]" 1
446 2 11 LEU H 2 11 LEU HB3 3.400 . 3.400 3.458 3.424 3.538 0.138 13 0 "[ . 1 . 2]" 1
447 2 11 LEU H 2 11 LEU HB2 3.400 . 3.400 2.150 2.113 2.323 . 0 0 "[ . 1 . 2]" 1
448 2 13 GLU H 2 13 GLU HB3 3.400 . 3.400 2.885 2.531 3.211 . 0 0 "[ . 1 . 2]" 1
449 2 13 GLU H 2 13 GLU HB2 3.400 . 3.400 2.342 2.137 2.636 . 0 0 "[ . 1 . 2]" 1
450 2 14 ALA H 2 14 ALA MB 3.400 . 3.400 2.174 2.021 2.240 . 0 0 "[ . 1 . 2]" 1
451 2 15 LEU H 2 15 LEU HB2 3.400 . 3.400 2.554 2.420 2.687 . 0 0 "[ . 1 . 2]" 1
452 2 15 LEU HA 2 15 LEU HG 3.400 . 3.400 2.742 2.487 2.923 . 0 0 "[ . 1 . 2]" 1
453 2 16 TYR H 2 16 TYR HB3 3.400 . 3.400 3.279 3.180 3.425 0.025 15 0 "[ . 1 . 2]" 1
454 2 16 TYR H 2 16 TYR HB2 3.400 . 3.400 2.143 2.125 2.169 . 0 0 "[ . 1 . 2]" 1
455 2 17 LEU H 2 17 LEU HB3 3.400 . 3.400 2.986 2.563 3.540 0.140 8 0 "[ . 1 . 2]" 1
456 2 17 LEU H 2 17 LEU HB2 3.400 . 3.400 2.573 2.047 3.394 . 0 0 "[ . 1 . 2]" 1
457 2 18 VAL H 2 18 VAL HB 3.700 . 3.700 3.638 3.588 3.661 . 0 0 "[ . 1 . 2]" 1
458 2 19 CYS H 2 19 CYS HB3 3.400 . 3.400 3.460 3.442 3.472 0.072 2 0 "[ . 1 . 2]" 1
459 2 19 CYS H 2 19 CYS HB2 3.400 . 3.400 2.294 2.230 2.341 . 0 0 "[ . 1 . 2]" 1
460 2 21 GLU H 2 21 GLU HB3 3.400 . 3.400 3.049 2.577 3.550 0.150 3 0 "[ . 1 . 2]" 1
461 2 21 GLU H 2 21 GLU HB2 3.400 . 3.400 2.509 2.083 3.571 0.171 7 0 "[ . 1 . 2]" 1
462 2 22 ARG H 2 22 ARG HB3 3.400 . 3.400 3.298 2.936 3.609 0.209 6 0 "[ . 1 . 2]" 1
463 2 22 ARG H 2 22 ARG HB2 3.400 . 3.400 2.223 2.086 2.687 . 0 0 "[ . 1 . 2]" 1
464 2 24 PHE H 2 24 PHE HB3 3.400 . 3.400 2.919 2.729 3.421 0.021 19 0 "[ . 1 . 2]" 1
465 2 24 PHE H 2 24 PHE HB2 3.400 . 3.400 3.541 3.478 3.559 0.159 11 0 "[ . 1 . 2]" 1
466 2 25 PHE H 2 25 PHE HB3 3.400 . 3.400 2.754 2.532 3.099 . 0 0 "[ . 1 . 2]" 1
467 2 25 PHE H 2 25 PHE HB2 3.400 . 3.400 2.996 2.353 3.627 0.227 8 0 "[ . 1 . 2]" 1
468 2 26 TYR H 2 26 TYR HB3 3.400 . 3.400 2.602 2.269 3.402 0.002 17 0 "[ . 1 . 2]" 1
469 2 26 TYR H 2 26 TYR HB2 3.400 . 3.400 3.097 2.641 3.554 0.154 2 0 "[ . 1 . 2]" 1
470 2 27 THR H 2 27 THR HB 3.400 . 3.400 3.467 3.222 3.635 0.235 15 0 "[ . 1 . 2]" 1
471 2 28 LYS H 2 28 LYS HB3 3.400 . 3.400 2.981 2.171 3.446 0.046 18 0 "[ . 1 . 2]" 1
472 2 28 LYS H 2 28 LYS HB2 3.400 . 3.400 2.712 2.073 3.552 0.152 15 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 36
_Distance_constraint_stats_list.Viol_count 147
_Distance_constraint_stats_list.Viol_total 139.995
_Distance_constraint_stats_list.Viol_max 0.823
_Distance_constraint_stats_list.Viol_rms 0.0520
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0097
_Distance_constraint_stats_list.Viol_average_violations_only 0.0476
_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 0.123 0.023 1 0 "[ . 1 . 2]"
1 11 CYS 0.263 0.080 3 0 "[ . 1 . 2]"
1 12 SER 0.078 0.016 1 0 "[ . 1 . 2]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TYR 0.191 0.038 8 0 "[ . 1 . 2]"
1 15 GLN 0.647 0.066 2 0 "[ . 1 . 2]"
1 16 LEU 0.074 0.026 16 0 "[ . 1 . 2]"
1 17 GLU 2.680 0.823 2 1 "[ + . 1 . 2]"
1 18 ASN 0.586 0.066 2 0 "[ . 1 . 2]"
1 19 TYR 0.761 0.465 3 0 "[ . 1 . 2]"
1 20 CYS 2.507 0.823 2 1 "[ + . 1 . 2]"
2 4 GLN 0.263 0.080 3 0 "[ . 1 . 2]"
2 6 LEU 0.123 0.023 1 0 "[ . 1 . 2]"
2 9 SER 0.931 0.530 4 1 "[ +. 1 . 2]"
2 10 ASP 0.081 0.029 9 0 "[ . 1 . 2]"
2 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 12 VAL 0.931 0.530 4 1 "[ +. 1 . 2]"
2 13 GLU 0.601 0.074 11 0 "[ . 1 . 2]"
2 14 ALA 0.976 0.076 9 0 "[ . 1 . 2]"
2 15 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 16 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
2 17 LEU 0.601 0.074 11 0 "[ . 1 . 2]"
2 18 VAL 0.895 0.076 9 0 "[ . 1 . 2]"
2 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 25 PHE 0.687 0.465 3 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 2.468 2.040 2.616 0.016 1 0 "[ . 1 . 2]" 2
2 1 12 SER O 1 15 GLN N 3.300 . 3.300 2.951 2.691 3.219 . 0 0 "[ . 1 . 2]" 2
3 1 12 SER O 1 16 LEU H 2.600 . 2.600 1.957 1.592 2.374 . 0 0 "[ . 1 . 2]" 2
4 1 12 SER O 1 16 LEU N 3.300 . 3.300 2.781 2.421 3.263 . 0 0 "[ . 1 . 2]" 2
5 1 13 LEU O 1 17 GLU H 2.600 . 2.600 2.166 1.622 2.575 . 0 0 "[ . 1 . 2]" 2
6 1 13 LEU O 1 17 GLU N 3.300 . 3.300 2.894 2.445 3.119 . 0 0 "[ . 1 . 2]" 2
7 1 14 TYR O 1 17 GLU H 2.600 . 2.600 2.456 1.976 2.614 0.014 11 0 "[ . 1 . 2]" 2
8 1 14 TYR O 1 17 GLU N 3.300 . 3.300 3.253 2.802 3.338 0.038 8 0 "[ . 1 . 2]" 2
9 1 15 GLN O 1 18 ASN H 2.600 . 2.600 2.437 2.378 2.573 . 0 0 "[ . 1 . 2]" 2
10 1 15 GLN O 1 18 ASN N 3.300 . 3.300 3.329 3.315 3.366 0.066 2 0 "[ . 1 . 2]" 2
11 1 16 LEU O 1 19 TYR H 2.600 . 2.600 2.231 1.949 2.410 . 0 0 "[ . 1 . 2]" 2
12 1 16 LEU O 1 19 TYR N 3.300 . 3.300 3.176 2.872 3.326 0.026 16 0 "[ . 1 . 2]" 2
13 2 10 ASP O 2 14 ALA H 2.600 . 2.600 2.221 1.896 2.431 . 0 0 "[ . 1 . 2]" 2
14 2 10 ASP O 2 14 ALA N 3.300 . 3.300 3.155 2.872 3.329 0.029 9 0 "[ . 1 . 2]" 2
15 2 11 LEU O 2 15 LEU H 2.600 . 2.600 2.000 1.671 2.250 . 0 0 "[ . 1 . 2]" 2
16 2 11 LEU O 2 15 LEU N 3.300 . 3.300 2.940 2.641 3.182 . 0 0 "[ . 1 . 2]" 2
17 2 12 VAL O 2 16 TYR H 2.600 . 2.600 1.608 1.509 1.934 . 0 0 "[ . 1 . 2]" 2
18 2 12 VAL O 2 16 TYR N 3.300 . 3.300 2.447 2.398 2.702 . 0 0 "[ . 1 . 2]" 2
19 2 13 GLU O 2 17 LEU H 2.600 . 2.600 2.439 2.351 2.570 . 0 0 "[ . 1 . 2]" 2
20 2 13 GLU O 2 17 LEU N 3.300 . 3.300 3.330 3.298 3.374 0.074 11 0 "[ . 1 . 2]" 2
21 2 14 ALA O 2 18 VAL H 2.600 . 2.600 2.387 2.231 2.442 . 0 0 "[ . 1 . 2]" 2
22 2 14 ALA O 2 18 VAL N 3.300 . 3.300 3.338 3.166 3.376 0.076 9 0 "[ . 1 . 2]" 2
23 2 15 LEU O 2 19 CYS H 2.600 . 2.600 1.891 1.525 2.257 . 0 0 "[ . 1 . 2]" 2
24 2 15 LEU O 2 19 CYS N 3.300 . 3.300 2.818 2.440 3.210 . 0 0 "[ . 1 . 2]" 2
25 1 12 SER O 1 14 TYR N 3.300 . 3.300 2.853 2.564 3.100 . 0 0 "[ . 1 . 2]" 2
26 1 12 SER O 1 14 TYR H 3.100 . 3.100 2.888 2.510 3.108 0.008 9 0 "[ . 1 . 2]" 2
27 1 11 CYS H 2 4 GLN O 2.600 . 2.600 2.584 2.319 2.680 0.080 3 0 "[ . 1 . 2]" 2
28 1 11 CYS N 2 4 GLN O 3.600 . 3.600 3.509 3.141 3.594 . 0 0 "[ . 1 . 2]" 2
29 1 6 CYS O 2 6 LEU H 2.600 . 2.600 2.210 1.580 2.623 0.023 1 0 "[ . 1 . 2]" 2
30 1 6 CYS O 2 6 LEU N 3.300 . 3.300 2.725 2.424 3.315 0.015 6 0 "[ . 1 . 2]" 2
31 1 19 TYR O 2 25 PHE H 2.900 . 2.900 2.079 1.594 3.365 0.465 3 0 "[ . 1 . 2]" 2
32 1 19 TYR O 2 25 PHE N 3.500 . 3.500 2.833 2.430 3.654 0.154 3 0 "[ . 1 . 2]" 2
33 1 17 GLU O 1 20 CYS H 2.600 . 2.600 2.455 2.147 3.239 0.639 2 1 "[ + . 1 . 2]" 2
34 1 17 GLU O 1 20 CYS N 3.300 . 3.300 3.321 3.050 4.123 0.823 2 1 "[ + . 1 . 2]" 2
35 2 9 SER O 2 12 VAL H 2.600 . 2.600 2.606 2.164 3.130 0.530 4 1 "[ +. 1 . 2]" 2
36 2 9 SER O 2 12 VAL N 3.300 . 3.300 3.066 2.788 3.371 0.071 4 0 "[ . 1 . 2]" 2
stop_
save_
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