NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374954 |
1ery   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ery
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 438
_Distance_constraint_stats_list.Viol_count 821
_Distance_constraint_stats_list.Viol_total 926.280
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0180
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0564
_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 ASP 1.583 0.090 1 0 "[ . 1 . 2]"
1 2 GLU 1.722 0.090 1 0 "[ . 1 . 2]"
1 3 CYS 0.451 0.056 10 0 "[ . 1 . 2]"
1 4 ALA 1.631 0.070 14 0 "[ . 1 . 2]"
1 5 ASN 1.644 0.076 19 0 "[ . 1 . 2]"
1 6 ALA 1.672 0.074 16 0 "[ . 1 . 2]"
1 7 ALA 1.986 0.082 3 0 "[ . 1 . 2]"
1 8 ALA 1.531 0.075 1 0 "[ . 1 . 2]"
1 9 GLN 1.995 0.078 4 0 "[ . 1 . 2]"
1 10 CYS 1.151 0.072 6 0 "[ . 1 . 2]"
1 11 SER 5.662 0.107 19 0 "[ . 1 . 2]"
1 12 ILE 1.887 0.087 17 0 "[ . 1 . 2]"
1 13 THR 0.269 0.087 17 0 "[ . 1 . 2]"
1 14 LEU 4.785 0.083 17 0 "[ . 1 . 2]"
1 15 CYS 1.947 0.079 19 0 "[ . 1 . 2]"
1 16 ASN 1.112 0.087 14 0 "[ . 1 . 2]"
1 17 LEU 2.737 0.089 17 0 "[ . 1 . 2]"
1 18 TYR 0.968 0.076 1 0 "[ . 1 . 2]"
1 19 CYS 2.322 0.087 14 0 "[ . 1 . 2]"
1 20 GLY 0.553 0.091 17 0 "[ . 1 . 2]"
1 21 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LEU 0.626 0.097 1 0 "[ . 1 . 2]"
1 23 ILE 1.351 0.068 14 0 "[ . 1 . 2]"
1 24 GLU 2.207 0.098 4 0 "[ . 1 . 2]"
1 25 ILE 2.518 0.085 15 0 "[ . 1 . 2]"
1 26 CYS 4.010 0.087 20 0 "[ . 1 . 2]"
1 27 GLU 4.219 0.098 4 0 "[ . 1 . 2]"
1 28 LEU 6.276 0.085 15 0 "[ . 1 . 2]"
1 29 THR 1.300 0.079 2 0 "[ . 1 . 2]"
1 30 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 MET 3.164 0.104 4 0 "[ . 1 . 2]"
1 32 GLN 4.628 0.136 17 0 "[ . 1 . 2]"
1 33 ASN 1.083 0.092 2 0 "[ . 1 . 2]"
1 34 CYS 1.572 0.092 2 0 "[ . 1 . 2]"
1 35 GLU 1.132 0.090 1 0 "[ . 1 . 2]"
1 36 PRO 0.733 0.072 4 0 "[ . 1 . 2]"
1 37 PRO 0.688 0.072 4 0 "[ . 1 . 2]"
1 38 PHE 2.812 0.107 19 0 "[ . 1 . 2]"
1 39 SER 0.566 0.086 1 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 ASP HA 1 1 ASP HB2 . . 3.000 2.590 2.334 2.965 . 0 0 "[ . 1 . 2]" 1
2 1 1 ASP HA 1 1 ASP HB3 . . 3.000 2.798 2.310 3.053 0.053 11 0 "[ . 1 . 2]" 1
3 1 1 ASP HA 1 2 GLU H . . 3.000 2.415 2.196 2.754 . 0 0 "[ . 1 . 2]" 1
4 1 1 ASP HA 1 2 GLU HA . . 4.800 4.342 4.174 4.609 . 0 0 "[ . 1 . 2]" 1
5 1 1 ASP QB 1 2 GLU H . . 3.390 2.682 2.201 3.197 . 0 0 "[ . 1 . 2]" 1
6 1 1 ASP QB 1 3 CYS H . . 4.280 2.806 2.155 3.463 . 0 0 "[ . 1 . 2]" 1
7 1 1 ASP QB 1 3 CYS HB3 . . 4.280 3.186 2.403 3.747 . 0 0 "[ . 1 . 2]" 1
8 1 1 ASP QB 1 4 ALA H . . 4.880 3.025 2.052 3.921 . 0 0 "[ . 1 . 2]" 1
9 1 1 ASP QB 1 4 ALA MB . . 5.790 3.462 2.067 4.278 . 0 0 "[ . 1 . 2]" 1
10 1 1 ASP HB2 1 2 GLU H . . 3.700 3.298 2.305 3.790 0.090 1 0 "[ . 1 . 2]" 1
11 1 1 ASP HB2 1 4 ALA MB . . 6.000 4.162 2.596 4.907 . 0 0 "[ . 1 . 2]" 1
12 1 1 ASP HB3 1 2 GLU H . . 3.700 3.246 2.218 3.776 0.076 14 0 "[ . 1 . 2]" 1
13 1 1 ASP HB3 1 4 ALA MB . . 6.000 3.818 2.171 4.828 . 0 0 "[ . 1 . 2]" 1
14 1 2 GLU H 1 2 GLU HB2 . . 4.000 2.492 2.222 2.854 . 0 0 "[ . 1 . 2]" 1
15 1 2 GLU H 1 2 GLU QB . . 3.430 2.426 2.168 2.788 . 0 0 "[ . 1 . 2]" 1
16 1 2 GLU H 1 2 GLU HB3 . . 4.000 3.448 2.684 3.915 . 0 0 "[ . 1 . 2]" 1
17 1 2 GLU H 1 2 GLU QG . . 4.700 3.051 2.075 4.129 . 0 0 "[ . 1 . 2]" 1
18 1 2 GLU H 1 3 CYS H . . 3.200 2.427 1.699 2.871 . 0 0 "[ . 1 . 2]" 1
19 1 2 GLU HA 1 5 ASN H . . 3.200 3.067 2.832 3.269 0.069 12 0 "[ . 1 . 2]" 1
20 1 2 GLU HA 1 5 ASN QB . . 3.600 2.411 2.013 3.007 . 0 0 "[ . 1 . 2]" 1
21 1 2 GLU HA 1 5 ASN HD21 . . 5.000 3.194 2.191 4.728 . 0 0 "[ . 1 . 2]" 1
22 1 2 GLU HA 1 5 ASN QD . . 4.270 3.021 2.122 3.911 . 0 0 "[ . 1 . 2]" 1
23 1 2 GLU HA 1 5 ASN HD22 . . 5.000 4.187 2.621 5.076 0.076 19 0 "[ . 1 . 2]" 1
24 1 2 GLU QB 1 18 TYR QB . . 4.800 3.018 2.224 3.609 . 0 0 "[ . 1 . 2]" 1
25 1 2 GLU QB 1 18 TYR QD . . 6.840 2.567 2.159 3.499 . 0 0 "[ . 1 . 2]" 1
26 1 2 GLU HB2 1 18 TYR HB2 . . 5.950 3.998 2.346 5.706 . 0 0 "[ . 1 . 2]" 1
27 1 2 GLU HB2 1 18 TYR HB3 . . 5.950 3.953 2.804 5.688 . 0 0 "[ . 1 . 2]" 1
28 1 2 GLU HB2 1 18 TYR QD . . 7.000 3.323 2.490 4.855 . 0 0 "[ . 1 . 2]" 1
29 1 2 GLU HB3 1 18 TYR HB2 . . 5.950 3.848 2.781 4.972 . 0 0 "[ . 1 . 2]" 1
30 1 2 GLU HB3 1 18 TYR HB3 . . 5.950 4.360 3.396 5.419 . 0 0 "[ . 1 . 2]" 1
31 1 2 GLU HB3 1 18 TYR QD . . 7.000 2.744 2.253 3.692 . 0 0 "[ . 1 . 2]" 1
32 1 2 GLU QG 1 18 TYR QD . . 8.000 3.730 2.094 4.723 . 0 0 "[ . 1 . 2]" 1
33 1 2 GLU QG 1 18 TYR QE . . 8.000 3.760 2.572 5.148 . 0 0 "[ . 1 . 2]" 1
34 1 3 CYS H 1 3 CYS HB2 . . 3.000 2.609 2.442 2.900 . 0 0 "[ . 1 . 2]" 1
35 1 3 CYS H 1 3 CYS HB3 . . 2.700 2.450 2.302 2.625 . 0 0 "[ . 1 . 2]" 1
36 1 3 CYS H 1 4 ALA H . . 2.900 2.790 2.310 2.949 0.049 6 0 "[ . 1 . 2]" 1
37 1 3 CYS H 1 18 TYR QB . . 5.880 3.661 2.691 4.697 . 0 0 "[ . 1 . 2]" 1
38 1 3 CYS HA 1 3 CYS HB2 . . 2.800 2.426 2.352 2.513 . 0 0 "[ . 1 . 2]" 1
39 1 3 CYS HA 1 6 ALA H . . 3.500 3.399 3.120 3.556 0.056 10 0 "[ . 1 . 2]" 1
40 1 3 CYS HA 1 6 ALA MB . . 3.500 2.603 2.122 2.807 . 0 0 "[ . 1 . 2]" 1
41 1 3 CYS HA 1 18 TYR QB . . 5.580 3.363 2.309 3.993 . 0 0 "[ . 1 . 2]" 1
42 1 3 CYS HA 1 19 CYS H . . 4.900 4.426 3.633 4.807 . 0 0 "[ . 1 . 2]" 1
43 1 3 CYS HB2 1 4 ALA H . . 4.100 3.911 3.756 4.150 0.050 14 0 "[ . 1 . 2]" 1
44 1 3 CYS HB2 1 19 CYS HA . . 3.400 2.262 2.110 2.445 . 0 0 "[ . 1 . 2]" 1
45 1 3 CYS HB2 1 19 CYS QB . . 5.080 3.801 3.597 3.940 . 0 0 "[ . 1 . 2]" 1
46 1 3 CYS HB3 1 4 ALA H . . 2.800 2.545 2.303 2.856 0.056 14 0 "[ . 1 . 2]" 1
47 1 3 CYS HB3 1 19 CYS HA . . 4.800 3.705 3.342 3.954 . 0 0 "[ . 1 . 2]" 1
48 1 3 CYS HB3 1 19 CYS QB . . 5.880 4.728 4.553 4.863 . 0 0 "[ . 1 . 2]" 1
49 1 3 CYS HB3 1 22 LEU QD . . 7.570 3.202 2.402 4.515 . 0 0 "[ . 1 . 2]" 1
50 1 4 ALA H 1 4 ALA HA . . 2.800 2.841 2.732 2.870 0.070 14 0 "[ . 1 . 2]" 1
51 1 4 ALA H 1 4 ALA MB . . 3.400 2.227 2.070 2.309 . 0 0 "[ . 1 . 2]" 1
52 1 4 ALA HA 1 7 ALA H . . 3.500 3.423 3.200 3.570 0.070 1 0 "[ . 1 . 2]" 1
53 1 4 ALA MB 1 5 ASN H . . 3.400 2.511 2.290 2.705 . 0 0 "[ . 1 . 2]" 1
54 1 4 ALA MB 1 5 ASN HA . . 5.800 3.858 3.692 4.007 . 0 0 "[ . 1 . 2]" 1
55 1 4 ALA MB 1 5 ASN QB . . 7.000 4.068 3.639 4.623 . 0 0 "[ . 1 . 2]" 1
56 1 5 ASN H 1 5 ASN QB . . 3.500 2.359 2.040 2.676 . 0 0 "[ . 1 . 2]" 1
57 1 5 ASN H 1 6 ALA H . . 2.800 2.740 2.493 2.854 0.054 16 0 "[ . 1 . 2]" 1
58 1 5 ASN HA 1 8 ALA H . . 3.200 3.240 3.105 3.275 0.075 1 0 "[ . 1 . 2]" 1
59 1 5 ASN HA 1 8 ALA MB . . 3.400 2.395 2.102 2.576 . 0 0 "[ . 1 . 2]" 1
60 1 5 ASN QB 1 6 ALA H . . 4.300 2.706 2.404 3.773 . 0 0 "[ . 1 . 2]" 1
61 1 5 ASN QB 1 6 ALA MB . . 7.000 4.049 3.782 4.900 . 0 0 "[ . 1 . 2]" 1
62 1 5 ASN QB 1 8 ALA MB . . 7.000 3.931 3.253 4.231 . 0 0 "[ . 1 . 2]" 1
63 1 6 ALA H 1 6 ALA HA . . 2.900 2.821 2.766 2.877 . 0 0 "[ . 1 . 2]" 1
64 1 6 ALA H 1 6 ALA MB . . 3.400 2.228 1.965 2.297 . 0 0 "[ . 1 . 2]" 1
65 1 6 ALA H 1 7 ALA H . . 3.000 2.800 2.552 2.988 . 0 0 "[ . 1 . 2]" 1
66 1 6 ALA H 1 14 LEU HB3 . . 5.000 4.637 4.029 5.030 0.030 17 0 "[ . 1 . 2]" 1
67 1 6 ALA HA 1 7 ALA H . . 3.600 3.596 3.575 3.625 0.025 17 0 "[ . 1 . 2]" 1
68 1 6 ALA HA 1 9 GLN H . . 3.300 3.310 3.072 3.374 0.074 16 0 "[ . 1 . 2]" 1
69 1 6 ALA HA 1 9 GLN HB3 . . 2.800 2.687 2.328 2.866 0.066 15 0 "[ . 1 . 2]" 1
70 1 6 ALA HA 1 14 LEU HB2 . . 3.600 3.229 2.517 3.657 0.057 4 0 "[ . 1 . 2]" 1
71 1 6 ALA HA 1 14 LEU QD . . 7.370 3.000 2.273 3.474 . 0 0 "[ . 1 . 2]" 1
72 1 6 ALA MB 1 7 ALA H . . 3.400 2.475 2.354 2.620 . 0 0 "[ . 1 . 2]" 1
73 1 6 ALA MB 1 14 LEU H . . 6.000 4.194 3.831 4.512 . 0 0 "[ . 1 . 2]" 1
74 1 6 ALA MB 1 14 LEU HA . . 6.000 3.663 3.476 3.840 . 0 0 "[ . 1 . 2]" 1
75 1 6 ALA MB 1 14 LEU QD . . 8.570 3.150 2.956 3.381 . 0 0 "[ . 1 . 2]" 1
76 1 6 ALA MB 1 15 CYS H . . 4.200 2.853 2.452 3.195 . 0 0 "[ . 1 . 2]" 1
77 1 6 ALA MB 1 15 CYS HA . . 4.000 2.343 1.911 2.744 . 0 0 "[ . 1 . 2]" 1
78 1 6 ALA MB 1 18 TYR QB . . 6.880 4.090 3.560 4.502 . 0 0 "[ . 1 . 2]" 1
79 1 6 ALA MB 1 18 TYR QD . . 7.100 4.262 3.015 4.780 . 0 0 "[ . 1 . 2]" 1
80 1 7 ALA H 1 7 ALA MB . . 3.400 2.252 1.940 2.297 . 0 0 "[ . 1 . 2]" 1
81 1 7 ALA H 1 8 ALA H . . 2.800 2.737 2.621 2.848 0.048 20 0 "[ . 1 . 2]" 1
82 1 7 ALA HA 1 10 CYS H . . 3.400 3.327 3.151 3.472 0.072 6 0 "[ . 1 . 2]" 1
83 1 7 ALA HA 1 11 SER H . . 3.600 3.622 3.156 3.682 0.082 3 0 "[ . 1 . 2]" 1
84 1 7 ALA HA 1 30 VAL QG . . 4.960 2.229 2.072 2.440 . 0 0 "[ . 1 . 2]" 1
85 1 7 ALA MB 1 8 ALA H . . 4.400 2.512 2.396 2.810 . 0 0 "[ . 1 . 2]" 1
86 1 7 ALA MB 1 29 THR HB . . 4.100 2.604 2.204 3.360 . 0 0 "[ . 1 . 2]" 1
87 1 8 ALA H 1 8 ALA MB . . 3.400 2.224 1.965 2.266 . 0 0 "[ . 1 . 2]" 1
88 1 8 ALA HA 1 10 CYS H . . 3.900 3.850 3.600 3.969 0.069 10 0 "[ . 1 . 2]" 1
89 1 8 ALA MB 1 9 GLN H . . 3.500 2.708 2.396 2.919 . 0 0 "[ . 1 . 2]" 1
90 1 9 GLN H 1 9 GLN HB2 . . 3.100 2.401 2.114 2.677 . 0 0 "[ . 1 . 2]" 1
91 1 9 GLN H 1 9 GLN HB3 . . 2.700 2.588 2.314 2.778 0.078 4 0 "[ . 1 . 2]" 1
92 1 9 GLN H 1 10 CYS H . . 2.800 2.553 2.328 2.771 . 0 0 "[ . 1 . 2]" 1
93 1 9 GLN HA 1 9 GLN HB2 . . 2.600 2.527 2.392 2.658 0.058 11 0 "[ . 1 . 2]" 1
94 1 9 GLN HB2 1 14 LEU QD . . 6.770 3.557 2.722 4.220 . 0 0 "[ . 1 . 2]" 1
95 1 9 GLN HB3 1 10 CYS H . . 3.500 3.333 2.967 3.571 0.071 19 0 "[ . 1 . 2]" 1
96 1 9 GLN HB3 1 14 LEU QD . . 7.170 2.809 2.343 3.453 . 0 0 "[ . 1 . 2]" 1
97 1 9 GLN QE 1 14 LEU HB3 . . 6.000 4.627 3.427 5.459 . 0 0 "[ . 1 . 2]" 1
98 1 9 GLN QE 1 14 LEU MD1 . . 5.900 2.403 1.779 3.516 . 0 0 "[ . 1 . 2]" 1
99 1 9 GLN QE 1 14 LEU QD . . 5.140 2.290 1.778 3.013 . 0 0 "[ . 1 . 2]" 1
100 1 9 GLN QE 1 14 LEU MD2 . . 5.900 3.389 2.340 4.360 . 0 0 "[ . 1 . 2]" 1
101 1 9 GLN QG 1 14 LEU QD . . 8.570 2.914 2.216 3.551 . 0 0 "[ . 1 . 2]" 1
102 1 10 CYS H 1 10 CYS HA . . 2.500 2.223 2.161 2.282 . 0 0 "[ . 1 . 2]" 1
103 1 10 CYS H 1 11 SER H . . 3.200 2.833 2.534 3.038 . 0 0 "[ . 1 . 2]" 1
104 1 10 CYS H 1 30 VAL QG . . 5.860 3.153 2.943 3.458 . 0 0 "[ . 1 . 2]" 1
105 1 10 CYS HA 1 11 SER H . . 3.000 2.565 2.364 2.831 . 0 0 "[ . 1 . 2]" 1
106 1 10 CYS HA 1 30 VAL MG1 . . 3.900 2.385 2.089 2.972 . 0 0 "[ . 1 . 2]" 1
107 1 10 CYS HA 1 30 VAL QG . . 3.470 1.936 1.863 2.085 . 0 0 "[ . 1 . 2]" 1
108 1 10 CYS HA 1 30 VAL MG2 . . 3.900 2.081 1.917 2.268 . 0 0 "[ . 1 . 2]" 1
109 1 10 CYS QB 1 30 VAL QG . . 7.240 2.614 1.861 3.172 . 0 0 "[ . 1 . 2]" 1
110 1 10 CYS QB 1 34 CYS QB . . 5.250 2.604 2.057 3.049 . 0 0 "[ . 1 . 2]" 1
111 1 10 CYS QB 1 38 PHE QD . . 7.880 4.078 2.898 5.199 . 0 0 "[ . 1 . 2]" 1
112 1 11 SER H 1 11 SER HB2 . . 3.300 3.323 2.992 3.390 0.090 11 0 "[ . 1 . 2]" 1
113 1 11 SER H 1 11 SER HB3 . . 2.800 2.676 2.496 2.835 0.035 17 0 "[ . 1 . 2]" 1
114 1 11 SER H 1 30 VAL QG . . 6.060 2.756 2.371 3.286 . 0 0 "[ . 1 . 2]" 1
115 1 11 SER HA 1 11 SER HB2 . . 2.800 2.479 2.381 2.675 . 0 0 "[ . 1 . 2]" 1
116 1 11 SER HA 1 12 ILE H . . 2.600 2.055 1.946 2.343 . 0 0 "[ . 1 . 2]" 1
117 1 11 SER HA 1 38 PHE H . . 3.100 3.190 3.019 3.207 0.107 19 0 "[ . 1 . 2]" 1
118 1 11 SER HB2 1 14 LEU H . . 4.000 3.917 3.567 4.069 0.069 20 0 "[ . 1 . 2]" 1
119 1 11 SER HB2 1 14 LEU HB2 . . 3.800 3.774 3.488 3.872 0.072 18 0 "[ . 1 . 2]" 1
120 1 11 SER HB2 1 14 LEU QD . . 5.570 3.058 2.329 3.897 . 0 0 "[ . 1 . 2]" 1
121 1 11 SER HB2 1 14 LEU HG . . 5.000 4.276 3.277 5.049 0.049 12 0 "[ . 1 . 2]" 1
122 1 11 SER HB3 1 14 LEU H . . 3.100 2.911 2.367 3.160 0.060 3 0 "[ . 1 . 2]" 1
123 1 11 SER HB3 1 14 LEU HB2 . . 2.500 2.143 2.038 2.223 . 0 0 "[ . 1 . 2]" 1
124 1 11 SER HB3 1 14 LEU HB3 . . 3.800 3.804 3.645 3.871 0.071 2 0 "[ . 1 . 2]" 1
125 1 11 SER HB3 1 14 LEU QD . . 5.470 2.489 2.090 3.461 . 0 0 "[ . 1 . 2]" 1
126 1 12 ILE H 1 12 ILE HA . . 2.900 2.893 2.803 2.962 0.062 9 0 "[ . 1 . 2]" 1
127 1 12 ILE H 1 12 ILE HB . . 2.900 2.378 2.066 2.636 . 0 0 "[ . 1 . 2]" 1
128 1 12 ILE H 1 12 ILE QG . . 5.080 2.359 1.908 3.599 . 0 0 "[ . 1 . 2]" 1
129 1 12 ILE H 1 13 THR H . . 3.100 2.343 1.717 2.736 . 0 0 "[ . 1 . 2]" 1
130 1 12 ILE H 1 37 PRO QB . . 5.880 4.700 4.393 5.144 . 0 0 "[ . 1 . 2]" 1
131 1 12 ILE H 1 38 PHE HB2 . . 4.600 3.592 3.061 4.656 0.056 20 0 "[ . 1 . 2]" 1
132 1 12 ILE H 1 38 PHE HB3 . . 3.900 2.514 1.954 2.990 . 0 0 "[ . 1 . 2]" 1
133 1 12 ILE HA 1 12 ILE MD . . 3.400 2.122 1.892 2.477 . 0 0 "[ . 1 . 2]" 1
134 1 12 ILE HA 1 12 ILE HG12 . . 3.900 3.286 3.184 3.625 . 0 0 "[ . 1 . 2]" 1
135 1 12 ILE HA 1 12 ILE QG . . 3.280 2.929 2.226 3.061 . 0 0 "[ . 1 . 2]" 1
136 1 12 ILE HA 1 12 ILE HG13 . . 3.900 3.480 2.248 3.717 . 0 0 "[ . 1 . 2]" 1
137 1 12 ILE HA 1 12 ILE MG . . 3.400 2.422 2.272 2.659 . 0 0 "[ . 1 . 2]" 1
138 1 12 ILE HA 1 15 CYS H . . 3.200 3.189 2.977 3.276 0.076 19 0 "[ . 1 . 2]" 1
139 1 12 ILE HA 1 15 CYS QB . . 3.980 2.269 2.095 2.487 . 0 0 "[ . 1 . 2]" 1
140 1 12 ILE HA 1 30 VAL MG1 . . 6.000 4.503 4.178 4.814 . 0 0 "[ . 1 . 2]" 1
141 1 12 ILE HA 1 30 VAL QG . . 5.540 3.832 3.460 4.046 . 0 0 "[ . 1 . 2]" 1
142 1 12 ILE HA 1 30 VAL MG2 . . 6.000 4.178 3.667 4.654 . 0 0 "[ . 1 . 2]" 1
143 1 12 ILE HB 1 13 THR H . . 3.000 2.891 2.705 3.087 0.087 17 0 "[ . 1 . 2]" 1
144 1 12 ILE HB 1 38 PHE H . . 3.400 3.362 2.844 3.475 0.075 5 0 "[ . 1 . 2]" 1
145 1 12 ILE MD 1 27 GLU HA . . 3.400 2.427 2.061 2.782 . 0 0 "[ . 1 . 2]" 1
146 1 12 ILE MD 1 27 GLU QB . . 6.680 3.224 2.718 3.714 . 0 0 "[ . 1 . 2]" 1
147 1 12 ILE MD 1 27 GLU HG2 . . 4.500 3.369 2.889 3.707 . 0 0 "[ . 1 . 2]" 1
148 1 12 ILE MD 1 27 GLU QG . . 3.980 2.179 1.992 2.820 . 0 0 "[ . 1 . 2]" 1
149 1 12 ILE MD 1 27 GLU HG3 . . 4.500 2.219 2.004 3.129 . 0 0 "[ . 1 . 2]" 1
150 1 12 ILE MD 1 30 VAL HB . . 3.600 2.629 2.077 3.053 . 0 0 "[ . 1 . 2]" 1
151 1 12 ILE MD 1 30 VAL QG . . 6.560 2.151 1.945 2.510 . 0 0 "[ . 1 . 2]" 1
152 1 12 ILE MD 1 38 PHE HB3 . . 6.000 4.399 2.410 5.000 . 0 0 "[ . 1 . 2]" 1
153 1 12 ILE MD 1 38 PHE QD . . 7.500 5.458 3.973 5.781 . 0 0 "[ . 1 . 2]" 1
154 1 12 ILE QG 1 30 VAL QG . . 8.140 3.155 2.725 3.712 . 0 0 "[ . 1 . 2]" 1
155 1 12 ILE QG 1 38 PHE H . . 4.680 2.415 2.165 3.770 . 0 0 "[ . 1 . 2]" 1
156 1 12 ILE QG 1 38 PHE HB3 . . 5.880 3.558 3.275 4.402 . 0 0 "[ . 1 . 2]" 1
157 1 12 ILE HG12 1 38 PHE QD . . 7.000 5.168 4.619 5.928 . 0 0 "[ . 1 . 2]" 1
158 1 12 ILE HG13 1 38 PHE QD . . 7.000 6.363 5.834 6.595 . 0 0 "[ . 1 . 2]" 1
159 1 12 ILE MG 1 13 THR H . . 4.700 3.679 3.271 3.908 . 0 0 "[ . 1 . 2]" 1
160 1 12 ILE MG 1 13 THR HA . . 4.800 3.664 3.257 3.807 . 0 0 "[ . 1 . 2]" 1
161 1 12 ILE MG 1 15 CYS QB . . 6.880 3.233 2.805 3.651 . 0 0 "[ . 1 . 2]" 1
162 1 12 ILE MG 1 16 ASN HD21 . . 4.800 3.132 2.297 4.031 . 0 0 "[ . 1 . 2]" 1
163 1 12 ILE MG 1 16 ASN QD . . 4.290 2.389 1.959 2.971 . 0 0 "[ . 1 . 2]" 1
164 1 12 ILE MG 1 16 ASN HD22 . . 4.800 2.602 2.003 3.432 . 0 0 "[ . 1 . 2]" 1
165 1 12 ILE MG 1 27 GLU HA . . 6.000 4.341 3.460 4.935 . 0 0 "[ . 1 . 2]" 1
166 1 12 ILE MG 1 27 GLU QG . . 5.980 3.245 2.079 3.904 . 0 0 "[ . 1 . 2]" 1
167 1 13 THR H 1 13 THR HB . . 2.800 2.535 2.293 2.857 0.057 10 0 "[ . 1 . 2]" 1
168 1 13 THR H 1 13 THR MG . . 4.800 3.706 3.591 3.814 . 0 0 "[ . 1 . 2]" 1
169 1 13 THR H 1 14 LEU H . . 3.200 2.625 2.491 2.879 . 0 0 "[ . 1 . 2]" 1
170 1 13 THR HA 1 13 THR MG . . 3.400 2.368 2.215 2.606 . 0 0 "[ . 1 . 2]" 1
171 1 13 THR HA 1 16 ASN H . . 4.000 3.586 3.255 4.038 0.038 1 0 "[ . 1 . 2]" 1
172 1 13 THR HA 1 16 ASN QB . . 4.600 3.535 2.757 4.208 . 0 0 "[ . 1 . 2]" 1
173 1 13 THR HA 1 16 ASN QD . . 5.870 3.108 1.893 5.286 . 0 0 "[ . 1 . 2]" 1
174 1 13 THR HB 1 14 LEU H . . 2.900 2.604 2.215 2.878 . 0 0 "[ . 1 . 2]" 1
175 1 13 THR MG 1 14 LEU H . . 5.100 3.645 3.092 4.003 . 0 0 "[ . 1 . 2]" 1
176 1 13 THR MG 1 14 LEU HA . . 6.000 3.960 3.135 4.495 . 0 0 "[ . 1 . 2]" 1
177 1 13 THR MG 1 17 LEU QD . . 7.270 3.465 2.629 4.333 . 0 0 "[ . 1 . 2]" 1
178 1 14 LEU H 1 14 LEU HB2 . . 2.600 2.422 2.309 2.540 . 0 0 "[ . 1 . 2]" 1
179 1 14 LEU H 1 14 LEU HB3 . . 3.800 3.619 3.528 3.678 . 0 0 "[ . 1 . 2]" 1
180 1 14 LEU H 1 14 LEU MD1 . . 5.400 3.470 2.932 4.240 . 0 0 "[ . 1 . 2]" 1
181 1 14 LEU H 1 14 LEU MD2 . . 5.400 3.574 2.253 4.175 . 0 0 "[ . 1 . 2]" 1
182 1 14 LEU H 1 14 LEU HG . . 3.200 2.725 2.338 3.232 0.032 5 0 "[ . 1 . 2]" 1
183 1 14 LEU HA 1 14 LEU HB3 . . 2.500 2.518 2.425 2.574 0.074 12 0 "[ . 1 . 2]" 1
184 1 14 LEU HA 1 14 LEU MD1 . . 4.400 3.705 3.103 3.812 . 0 0 "[ . 1 . 2]" 1
185 1 14 LEU HA 1 14 LEU QD . . 3.610 2.188 1.885 2.541 . 0 0 "[ . 1 . 2]" 1
186 1 14 LEU HA 1 14 LEU MD2 . . 4.400 2.205 1.895 2.585 . 0 0 "[ . 1 . 2]" 1
187 1 14 LEU HA 1 14 LEU HG . . 3.900 2.842 2.377 3.765 . 0 0 "[ . 1 . 2]" 1
188 1 14 LEU HA 1 15 CYS H . . 3.500 3.568 3.514 3.579 0.079 19 0 "[ . 1 . 2]" 1
189 1 14 LEU HA 1 17 LEU HB2 . . 2.600 2.346 1.962 2.646 0.046 10 0 "[ . 1 . 2]" 1
190 1 14 LEU HA 1 17 LEU HB3 . . 2.700 2.739 2.464 2.783 0.083 17 0 "[ . 1 . 2]" 1
191 1 14 LEU HA 1 17 LEU QD . . 7.570 3.581 2.430 3.992 . 0 0 "[ . 1 . 2]" 1
192 1 14 LEU HB2 1 14 LEU MD1 . . 3.500 2.328 2.159 2.904 . 0 0 "[ . 1 . 2]" 1
193 1 14 LEU HB2 1 14 LEU MD2 . . 3.500 3.036 3.002 3.070 . 0 0 "[ . 1 . 2]" 1
194 1 14 LEU HB2 1 15 CYS H . . 3.200 2.993 2.808 3.142 . 0 0 "[ . 1 . 2]" 1
195 1 14 LEU HB2 1 38 PHE QD . . 7.000 5.758 5.381 6.273 . 0 0 "[ . 1 . 2]" 1
196 1 14 LEU HB2 1 38 PHE QE . . 7.000 5.853 5.286 6.271 . 0 0 "[ . 1 . 2]" 1
197 1 14 LEU HB3 1 14 LEU MD1 . . 3.400 2.492 1.964 2.820 . 0 0 "[ . 1 . 2]" 1
198 1 14 LEU HB3 1 14 LEU MD2 . . 3.400 2.284 2.084 2.919 . 0 0 "[ . 1 . 2]" 1
199 1 14 LEU QD 1 38 PHE QD . . 9.070 4.493 3.944 5.025 . 0 0 "[ . 1 . 2]" 1
200 1 15 CYS H 1 15 CYS QB . . 3.720 2.519 2.213 2.645 . 0 0 "[ . 1 . 2]" 1
201 1 15 CYS H 1 16 ASN H . . 3.200 2.958 2.824 3.158 . 0 0 "[ . 1 . 2]" 1
202 1 15 CYS HA 1 26 CYS HB3 . . 5.000 4.115 3.787 4.766 . 0 0 "[ . 1 . 2]" 1
203 1 15 CYS QB 1 16 ASN H . . 3.340 2.175 1.992 2.294 . 0 0 "[ . 1 . 2]" 1
204 1 15 CYS QB 1 16 ASN QD . . 6.740 4.184 2.772 4.580 . 0 0 "[ . 1 . 2]" 1
205 1 15 CYS QB 1 23 ILE MG . . 6.280 2.789 2.360 3.175 . 0 0 "[ . 1 . 2]" 1
206 1 15 CYS HB2 1 16 ASN H . . 4.000 2.224 2.034 2.346 . 0 0 "[ . 1 . 2]" 1
207 1 15 CYS HB3 1 16 ASN H . . 4.000 3.082 2.834 3.242 . 0 0 "[ . 1 . 2]" 1
208 1 16 ASN H 1 16 ASN QB . . 3.500 2.631 2.402 2.746 . 0 0 "[ . 1 . 2]" 1
209 1 16 ASN H 1 16 ASN HD21 . . 5.000 3.719 1.875 4.530 . 0 0 "[ . 1 . 2]" 1
210 1 16 ASN H 1 16 ASN QD . . 4.270 3.404 1.867 3.946 . 0 0 "[ . 1 . 2]" 1
211 1 16 ASN H 1 16 ASN HD22 . . 5.000 4.051 3.405 4.441 . 0 0 "[ . 1 . 2]" 1
212 1 16 ASN HA 1 19 CYS H . . 3.400 3.386 2.834 3.487 0.087 14 0 "[ . 1 . 2]" 1
213 1 16 ASN HA 1 23 ILE MD . . 3.400 2.191 1.920 2.461 . 0 0 "[ . 1 . 2]" 1
214 1 16 ASN HA 1 23 ILE HG12 . . 4.000 2.090 1.829 2.299 . 0 0 "[ . 1 . 2]" 1
215 1 16 ASN HA 1 23 ILE QG . . 3.300 2.067 1.806 2.275 . 0 0 "[ . 1 . 2]" 1
216 1 16 ASN HA 1 23 ILE HG13 . . 4.000 3.280 2.799 3.644 . 0 0 "[ . 1 . 2]" 1
217 1 16 ASN HA 1 23 ILE MG . . 4.200 3.351 2.968 3.482 . 0 0 "[ . 1 . 2]" 1
218 1 16 ASN QB 1 17 LEU H . . 4.200 3.261 2.743 3.891 . 0 0 "[ . 1 . 2]" 1
219 1 16 ASN QB 1 23 ILE MD . . 7.000 2.556 1.827 3.054 . 0 0 "[ . 1 . 2]" 1
220 1 16 ASN HD21 1 23 ILE MG . . 6.000 4.252 3.476 4.972 . 0 0 "[ . 1 . 2]" 1
221 1 16 ASN HD22 1 23 ILE MG . . 6.000 4.136 2.926 4.998 . 0 0 "[ . 1 . 2]" 1
222 1 17 LEU H 1 17 LEU HB2 . . 2.700 2.198 2.026 2.338 . 0 0 "[ . 1 . 2]" 1
223 1 17 LEU H 1 17 LEU HB3 . . 3.200 2.749 2.510 3.003 . 0 0 "[ . 1 . 2]" 1
224 1 17 LEU H 1 17 LEU HG . . 4.400 4.434 4.324 4.489 0.089 17 0 "[ . 1 . 2]" 1
225 1 17 LEU H 1 23 ILE QG . . 5.880 4.901 4.529 5.053 . 0 0 "[ . 1 . 2]" 1
226 1 17 LEU HA 1 17 LEU HB2 . . 2.800 2.545 2.400 2.713 . 0 0 "[ . 1 . 2]" 1
227 1 17 LEU HA 1 17 LEU HB3 . . 3.000 3.034 3.010 3.057 0.057 10 0 "[ . 1 . 2]" 1
228 1 17 LEU HA 1 17 LEU MD1 . . 3.800 2.814 2.060 3.209 . 0 0 "[ . 1 . 2]" 1
229 1 17 LEU HA 1 17 LEU QD . . 3.300 2.098 1.983 2.862 . 0 0 "[ . 1 . 2]" 1
230 1 17 LEU HA 1 17 LEU MD2 . . 3.800 2.259 2.004 3.215 . 0 0 "[ . 1 . 2]" 1
231 1 17 LEU HB2 1 18 TYR QD . . 7.000 5.053 4.187 5.556 . 0 0 "[ . 1 . 2]" 1
232 1 17 LEU HB3 1 18 TYR H . . 3.100 2.705 2.406 3.039 . 0 0 "[ . 1 . 2]" 1
233 1 17 LEU HB3 1 18 TYR QD . . 6.600 3.544 2.618 4.300 . 0 0 "[ . 1 . 2]" 1
234 1 17 LEU QD 1 18 TYR QE . . 7.640 2.641 2.210 3.024 . 0 0 "[ . 1 . 2]" 1
235 1 17 LEU MD1 1 18 TYR QE . . 8.000 2.743 2.214 3.905 . 0 0 "[ . 1 . 2]" 1
236 1 17 LEU MD2 1 18 TYR QE . . 8.000 4.408 2.300 5.000 . 0 0 "[ . 1 . 2]" 1
237 1 18 TYR H 1 18 TYR HB2 . . 3.700 2.582 2.423 2.730 . 0 0 "[ . 1 . 2]" 1
238 1 18 TYR H 1 18 TYR QB . . 3.120 2.538 2.390 2.669 . 0 0 "[ . 1 . 2]" 1
239 1 18 TYR H 1 18 TYR HB3 . . 3.700 3.743 3.648 3.776 0.076 1 0 "[ . 1 . 2]" 1
240 1 19 CYS H 1 19 CYS HB2 . . 3.500 2.338 2.295 2.381 . 0 0 "[ . 1 . 2]" 1
241 1 19 CYS H 1 19 CYS QB . . 3.090 2.308 2.268 2.348 . 0 0 "[ . 1 . 2]" 1
242 1 19 CYS H 1 19 CYS HB3 . . 3.500 3.552 3.509 3.575 0.075 14 0 "[ . 1 . 2]" 1
243 1 19 CYS H 1 20 GLY H . . 3.100 2.814 2.422 3.159 0.059 19 0 "[ . 1 . 2]" 1
244 1 19 CYS H 1 23 ILE HG12 . . 5.000 3.626 3.168 4.101 . 0 0 "[ . 1 . 2]" 1
245 1 19 CYS H 1 23 ILE HG13 . . 5.000 3.650 3.184 4.118 . 0 0 "[ . 1 . 2]" 1
246 1 19 CYS QB 1 20 GLY H . . 5.280 3.013 2.188 3.514 . 0 0 "[ . 1 . 2]" 1
247 1 19 CYS QB 1 22 LEU H . . 4.280 3.498 3.109 3.619 . 0 0 "[ . 1 . 2]" 1
248 1 19 CYS QB 1 22 LEU QB . . 4.980 2.237 2.030 2.471 . 0 0 "[ . 1 . 2]" 1
249 1 19 CYS QB 1 23 ILE H . . 3.390 2.683 2.555 2.815 . 0 0 "[ . 1 . 2]" 1
250 1 19 CYS QB 1 23 ILE HA . . 3.480 2.330 2.220 2.681 . 0 0 "[ . 1 . 2]" 1
251 1 19 CYS QB 1 23 ILE MD . . 6.480 3.400 3.221 3.637 . 0 0 "[ . 1 . 2]" 1
252 1 19 CYS QB 1 23 ILE QG . . 4.750 1.951 1.882 2.090 . 0 0 "[ . 1 . 2]" 1
253 1 19 CYS QB 1 23 ILE MG . . 6.880 3.676 3.525 3.854 . 0 0 "[ . 1 . 2]" 1
254 1 19 CYS HB2 1 23 ILE H . . 3.600 3.509 3.115 3.650 0.050 17 0 "[ . 1 . 2]" 1
255 1 19 CYS HB2 1 23 ILE HG12 . . 5.750 2.267 2.079 2.414 . 0 0 "[ . 1 . 2]" 1
256 1 19 CYS HB2 1 23 ILE HG13 . . 5.750 2.242 2.134 2.451 . 0 0 "[ . 1 . 2]" 1
257 1 19 CYS HB3 1 23 ILE H . . 3.600 2.789 2.638 2.940 . 0 0 "[ . 1 . 2]" 1
258 1 19 CYS HB3 1 23 ILE HG12 . . 5.750 3.555 3.021 3.939 . 0 0 "[ . 1 . 2]" 1
259 1 19 CYS HB3 1 23 ILE HG13 . . 5.750 2.814 2.489 3.286 . 0 0 "[ . 1 . 2]" 1
260 1 20 GLY H 1 20 GLY HA2 . . 2.800 2.278 2.239 2.301 . 0 0 "[ . 1 . 2]" 1
261 1 20 GLY H 1 20 GLY QA . . 2.510 2.182 2.147 2.214 . 0 0 "[ . 1 . 2]" 1
262 1 20 GLY H 1 20 GLY HA3 . . 2.800 2.800 2.687 2.891 0.091 17 0 "[ . 1 . 2]" 1
263 1 20 GLY H 1 23 ILE MD . . 4.500 2.567 2.101 3.252 . 0 0 "[ . 1 . 2]" 1
264 1 20 GLY H 1 23 ILE QG . . 5.080 2.475 1.855 3.072 . 0 0 "[ . 1 . 2]" 1
265 1 20 GLY QA 1 21 PRO HD3 . . 3.110 2.498 1.943 2.733 . 0 0 "[ . 1 . 2]" 1
266 1 20 GLY QA 1 23 ILE MD . . 5.580 2.716 2.246 3.326 . 0 0 "[ . 1 . 2]" 1
267 1 21 PRO HA 1 23 ILE H . . 4.600 3.533 3.384 3.686 . 0 0 "[ . 1 . 2]" 1
268 1 21 PRO HA 1 24 GLU QB . . 5.000 4.571 4.493 4.597 . 0 0 "[ . 1 . 2]" 1
269 1 21 PRO HD2 1 22 LEU H . . 4.600 2.613 2.414 2.942 . 0 0 "[ . 1 . 2]" 1
270 1 21 PRO HD2 1 22 LEU MD1 . . 5.800 4.146 2.141 4.807 . 0 0 "[ . 1 . 2]" 1
271 1 21 PRO HD2 1 22 LEU QD . . 5.130 3.599 2.138 4.095 . 0 0 "[ . 1 . 2]" 1
272 1 21 PRO HD2 1 22 LEU MD2 . . 5.800 4.331 2.339 4.930 . 0 0 "[ . 1 . 2]" 1
273 1 21 PRO HD3 1 22 LEU H . . 5.000 3.823 3.674 4.118 . 0 0 "[ . 1 . 2]" 1
274 1 22 LEU H 1 22 LEU QB . . 3.300 2.517 2.401 2.630 . 0 0 "[ . 1 . 2]" 1
275 1 22 LEU H 1 22 LEU HG . . 3.400 2.400 1.927 3.497 0.097 1 0 "[ . 1 . 2]" 1
276 1 22 LEU H 1 23 ILE H . . 2.800 2.744 2.251 2.863 0.063 14 0 "[ . 1 . 2]" 1
277 1 22 LEU QB 1 23 ILE H . . 4.800 3.403 3.261 3.527 . 0 0 "[ . 1 . 2]" 1
278 1 23 ILE H 1 23 ILE HA . . 2.900 2.819 2.720 2.855 . 0 0 "[ . 1 . 2]" 1
279 1 23 ILE H 1 23 ILE HB . . 2.600 2.433 2.342 2.538 . 0 0 "[ . 1 . 2]" 1
280 1 23 ILE H 1 23 ILE MD . . 5.100 3.504 3.287 3.634 . 0 0 "[ . 1 . 2]" 1
281 1 23 ILE H 1 23 ILE HG12 . . 4.200 3.625 3.258 3.713 . 0 0 "[ . 1 . 2]" 1
282 1 23 ILE H 1 23 ILE QG . . 3.380 2.282 1.853 2.398 . 0 0 "[ . 1 . 2]" 1
283 1 23 ILE H 1 23 ILE HG13 . . 4.200 2.307 1.864 2.428 . 0 0 "[ . 1 . 2]" 1
284 1 23 ILE H 1 23 ILE MG . . 4.400 3.774 3.706 3.812 . 0 0 "[ . 1 . 2]" 1
285 1 23 ILE H 1 24 GLU H . . 3.200 2.724 2.609 2.872 . 0 0 "[ . 1 . 2]" 1
286 1 23 ILE HA 1 23 ILE HG12 . . 3.200 2.462 2.302 2.604 . 0 0 "[ . 1 . 2]" 1
287 1 23 ILE HA 1 23 ILE QG . . 2.930 2.295 2.179 2.418 . 0 0 "[ . 1 . 2]" 1
288 1 23 ILE HA 1 23 ILE HG13 . . 3.200 2.747 2.662 2.868 . 0 0 "[ . 1 . 2]" 1
289 1 23 ILE HA 1 23 ILE MG . . 3.500 2.503 2.390 2.593 . 0 0 "[ . 1 . 2]" 1
290 1 23 ILE HA 1 26 CYS H . . 3.500 3.512 3.285 3.568 0.068 14 0 "[ . 1 . 2]" 1
291 1 23 ILE HA 1 27 GLU H . . 4.100 3.798 3.653 3.883 . 0 0 "[ . 1 . 2]" 1
292 1 23 ILE HB 1 24 GLU H . . 2.900 2.797 2.568 2.953 0.053 11 0 "[ . 1 . 2]" 1
293 1 23 ILE HB 1 24 GLU HA . . 4.800 4.452 4.293 4.609 . 0 0 "[ . 1 . 2]" 1
294 1 23 ILE MG 1 24 GLU H . . 4.400 3.403 3.123 3.637 . 0 0 "[ . 1 . 2]" 1
295 1 23 ILE MG 1 24 GLU HA . . 5.400 3.283 2.982 3.575 . 0 0 "[ . 1 . 2]" 1
296 1 23 ILE MG 1 24 GLU QG . . 7.000 4.893 4.238 5.066 . 0 0 "[ . 1 . 2]" 1
297 1 23 ILE MG 1 26 CYS HB3 . . 6.000 3.636 3.239 3.968 . 0 0 "[ . 1 . 2]" 1
298 1 23 ILE MG 1 27 GLU H . . 6.000 3.755 3.565 3.937 . 0 0 "[ . 1 . 2]" 1
299 1 23 ILE MG 1 27 GLU QB . . 4.680 3.000 2.611 3.198 . 0 0 "[ . 1 . 2]" 1
300 1 24 GLU H 1 24 GLU QB . . 3.300 2.182 2.087 2.311 . 0 0 "[ . 1 . 2]" 1
301 1 24 GLU H 1 25 ILE H . . 3.000 2.937 2.711 3.060 0.060 6 0 "[ . 1 . 2]" 1
302 1 24 GLU HA 1 27 GLU H . . 3.200 3.293 3.288 3.298 0.098 4 0 "[ . 1 . 2]" 1
303 1 24 GLU HA 1 27 GLU QB . . 3.480 2.787 2.525 3.020 . 0 0 "[ . 1 . 2]" 1
304 1 24 GLU QB 1 25 ILE H . . 4.500 2.303 2.127 2.481 . 0 0 "[ . 1 . 2]" 1
305 1 24 GLU QB 1 28 LEU QD . . 7.270 4.099 3.848 4.553 . 0 0 "[ . 1 . 2]" 1
306 1 24 GLU QG 1 25 ILE MD . . 6.500 3.453 2.441 4.599 . 0 0 "[ . 1 . 2]" 1
307 1 25 ILE H 1 25 ILE HB . . 2.600 2.415 2.207 2.559 . 0 0 "[ . 1 . 2]" 1
308 1 25 ILE H 1 25 ILE HG12 . . 4.100 2.673 2.052 3.910 . 0 0 "[ . 1 . 2]" 1
309 1 25 ILE H 1 25 ILE QG . . 3.900 2.506 2.039 3.325 . 0 0 "[ . 1 . 2]" 1
310 1 25 ILE H 1 25 ILE HG13 . . 4.100 3.590 3.444 3.717 . 0 0 "[ . 1 . 2]" 1
311 1 25 ILE H 1 25 ILE MG . . 4.800 3.759 3.631 3.825 . 0 0 "[ . 1 . 2]" 1
312 1 25 ILE H 1 26 CYS H . . 2.900 2.734 2.613 2.931 0.031 1 0 "[ . 1 . 2]" 1
313 1 25 ILE HA 1 25 ILE HB . . 3.000 3.042 2.995 3.059 0.059 12 0 "[ . 1 . 2]" 1
314 1 25 ILE HA 1 25 ILE MD . . 3.600 2.349 2.019 2.953 . 0 0 "[ . 1 . 2]" 1
315 1 25 ILE HA 1 25 ILE MG . . 3.600 2.518 2.403 2.732 . 0 0 "[ . 1 . 2]" 1
316 1 25 ILE HA 1 28 LEU H . . 3.700 3.422 3.121 3.567 . 0 0 "[ . 1 . 2]" 1
317 1 25 ILE HA 1 28 LEU HB2 . . 3.200 2.248 2.010 2.733 . 0 0 "[ . 1 . 2]" 1
318 1 25 ILE HA 1 28 LEU QB . . 2.830 2.201 1.992 2.602 . 0 0 "[ . 1 . 2]" 1
319 1 25 ILE HA 1 28 LEU HB3 . . 3.200 3.245 2.684 3.285 0.085 15 0 "[ . 1 . 2]" 1
320 1 25 ILE MG 1 26 CYS H . . 4.800 3.526 3.107 3.676 . 0 0 "[ . 1 . 2]" 1
321 1 25 ILE MG 1 26 CYS HA . . 4.500 3.422 3.167 3.499 . 0 0 "[ . 1 . 2]" 1
322 1 26 CYS H 1 26 CYS HB2 . . 2.600 2.427 2.300 2.533 . 0 0 "[ . 1 . 2]" 1
323 1 26 CYS H 1 26 CYS HB3 . . 2.700 2.605 2.471 2.751 0.051 17 0 "[ . 1 . 2]" 1
324 1 26 CYS H 1 27 GLU H . . 3.000 2.534 2.430 2.618 . 0 0 "[ . 1 . 2]" 1
325 1 26 CYS H 1 28 LEU H . . 3.700 3.768 3.533 3.785 0.085 9 0 "[ . 1 . 2]" 1
326 1 26 CYS HA 1 26 CYS HB2 . . 2.700 2.495 2.422 2.612 . 0 0 "[ . 1 . 2]" 1
327 1 26 CYS HB2 1 27 GLU H . . 3.600 3.679 3.655 3.687 0.087 20 0 "[ . 1 . 2]" 1
328 1 26 CYS HB3 1 27 GLU H . . 3.000 2.472 2.343 2.672 . 0 0 "[ . 1 . 2]" 1
329 1 27 GLU H 1 27 GLU HB2 . . 2.700 2.433 2.245 2.611 . 0 0 "[ . 1 . 2]" 1
330 1 27 GLU H 1 27 GLU HB3 . . 2.700 2.610 2.396 2.777 0.077 20 0 "[ . 1 . 2]" 1
331 1 27 GLU H 1 27 GLU HG2 . . 4.700 4.492 4.368 4.565 . 0 0 "[ . 1 . 2]" 1
332 1 27 GLU H 1 27 GLU QG . . 4.420 3.947 3.858 3.980 . 0 0 "[ . 1 . 2]" 1
333 1 27 GLU H 1 27 GLU HG3 . . 4.700 4.378 4.174 4.538 . 0 0 "[ . 1 . 2]" 1
334 1 27 GLU H 1 28 LEU H . . 3.200 2.551 2.418 2.695 . 0 0 "[ . 1 . 2]" 1
335 1 27 GLU HA 1 27 GLU HG2 . . 3.100 2.947 2.468 3.176 0.076 1 0 "[ . 1 . 2]" 1
336 1 27 GLU HA 1 27 GLU QG . . 2.870 2.325 2.248 2.527 . 0 0 "[ . 1 . 2]" 1
337 1 27 GLU HA 1 27 GLU HG3 . . 3.100 2.476 2.299 3.085 . 0 0 "[ . 1 . 2]" 1
338 1 27 GLU HA 1 30 VAL H . . 3.900 3.583 3.232 3.895 . 0 0 "[ . 1 . 2]" 1
339 1 27 GLU HA 1 30 VAL QG . . 5.860 3.163 2.697 3.545 . 0 0 "[ . 1 . 2]" 1
340 1 27 GLU QB 1 28 LEU H . . 4.280 2.622 2.409 3.073 . 0 0 "[ . 1 . 2]" 1
341 1 27 GLU QG 1 28 LEU H . . 5.880 3.907 3.671 4.290 . 0 0 "[ . 1 . 2]" 1
342 1 27 GLU QG 1 28 LEU QD . . 7.550 3.742 3.139 4.792 . 0 0 "[ . 1 . 2]" 1
343 1 28 LEU H 1 28 LEU HB2 . . 3.300 2.043 1.987 2.105 . 0 0 "[ . 1 . 2]" 1
344 1 28 LEU H 1 28 LEU QB . . 3.080 2.025 1.971 2.077 . 0 0 "[ . 1 . 2]" 1
345 1 28 LEU H 1 28 LEU HB3 . . 3.300 3.321 3.068 3.370 0.070 13 0 "[ . 1 . 2]" 1
346 1 28 LEU H 1 28 LEU HG . . 3.900 3.957 3.741 3.981 0.081 1 0 "[ . 1 . 2]" 1
347 1 28 LEU H 1 29 THR H . . 3.400 2.816 2.703 2.972 . 0 0 "[ . 1 . 2]" 1
348 1 28 LEU HA 1 28 LEU MD1 . . 3.800 2.383 2.096 3.214 . 0 0 "[ . 1 . 2]" 1
349 1 28 LEU HA 1 28 LEU QD . . 3.250 2.093 1.884 2.835 . 0 0 "[ . 1 . 2]" 1
350 1 28 LEU HA 1 28 LEU MD2 . . 3.800 2.345 1.918 3.173 . 0 0 "[ . 1 . 2]" 1
351 1 28 LEU HA 1 31 MET H . . 3.400 3.441 3.294 3.471 0.071 5 0 "[ . 1 . 2]" 1
352 1 28 LEU HA 1 31 MET HB2 . . 2.900 2.727 2.370 2.971 0.071 9 0 "[ . 1 . 2]" 1
353 1 28 LEU HB2 1 29 THR H . . 4.000 2.937 2.659 3.378 . 0 0 "[ . 1 . 2]" 1
354 1 28 LEU HB3 1 29 THR H . . 4.000 2.887 2.609 3.257 . 0 0 "[ . 1 . 2]" 1
355 1 29 THR H 1 29 THR HB . . 3.100 2.511 2.258 2.783 . 0 0 "[ . 1 . 2]" 1
356 1 29 THR HA 1 29 THR MG . . 3.400 2.408 2.249 2.555 . 0 0 "[ . 1 . 2]" 1
357 1 29 THR HA 1 32 GLN H . . 3.800 3.348 2.958 3.559 . 0 0 "[ . 1 . 2]" 1
358 1 29 THR HA 1 32 GLN HB2 . . 2.900 2.707 2.315 2.971 0.071 18 0 "[ . 1 . 2]" 1
359 1 29 THR HA 1 32 GLN HB3 . . 3.000 2.965 2.521 3.079 0.079 2 0 "[ . 1 . 2]" 1
360 1 29 THR HB 1 30 VAL H . . 3.300 2.537 2.285 2.791 . 0 0 "[ . 1 . 2]" 1
361 1 29 THR MG 1 30 VAL H . . 6.000 3.425 2.880 3.844 . 0 0 "[ . 1 . 2]" 1
362 1 29 THR MG 1 30 VAL HA . . 5.800 3.468 2.892 3.909 . 0 0 "[ . 1 . 2]" 1
363 1 29 THR MG 1 33 ASN QB . . 6.400 3.765 2.552 4.704 . 0 0 "[ . 1 . 2]" 1
364 1 29 THR MG 1 33 ASN HD21 . . 4.400 3.113 2.436 3.616 . 0 0 "[ . 1 . 2]" 1
365 1 29 THR MG 1 33 ASN HD22 . . 4.400 2.793 1.845 3.687 . 0 0 "[ . 1 . 2]" 1
366 1 30 VAL H 1 30 VAL HB . . 2.700 2.443 2.259 2.631 . 0 0 "[ . 1 . 2]" 1
367 1 30 VAL H 1 30 VAL QG . . 3.920 2.212 2.097 2.396 . 0 0 "[ . 1 . 2]" 1
368 1 30 VAL HA 1 30 VAL MG1 . . 3.400 2.472 2.305 2.734 . 0 0 "[ . 1 . 2]" 1
369 1 30 VAL HA 1 30 VAL MG2 . . 3.400 2.283 2.154 2.386 . 0 0 "[ . 1 . 2]" 1
370 1 30 VAL HA 1 33 ASN QB . . 4.800 4.139 2.303 4.333 . 0 0 "[ . 1 . 2]" 1
371 1 30 VAL HB 1 31 MET H . . 3.200 2.757 2.437 3.130 . 0 0 "[ . 1 . 2]" 1
372 1 30 VAL QG 1 31 MET H . . 7.260 3.254 2.963 3.486 . 0 0 "[ . 1 . 2]" 1
373 1 30 VAL QG 1 31 MET HA . . 7.560 3.646 3.448 3.794 . 0 0 "[ . 1 . 2]" 1
374 1 30 VAL QG 1 34 CYS QB . . 5.860 2.652 1.989 3.748 . 0 0 "[ . 1 . 2]" 1
375 1 30 VAL QG 1 38 PHE HB2 . . 7.560 3.870 3.627 4.048 . 0 0 "[ . 1 . 2]" 1
376 1 30 VAL QG 1 38 PHE QD . . 8.460 4.723 4.244 5.174 . 0 0 "[ . 1 . 2]" 1
377 1 30 VAL MG1 1 34 CYS HB2 . . 7.920 3.010 2.171 4.430 . 0 0 "[ . 1 . 2]" 1
378 1 30 VAL MG1 1 34 CYS HB3 . . 7.920 3.277 2.085 4.497 . 0 0 "[ . 1 . 2]" 1
379 1 30 VAL MG2 1 34 CYS HB2 . . 7.920 4.693 3.756 6.144 . 0 0 "[ . 1 . 2]" 1
380 1 30 VAL MG2 1 34 CYS HB3 . . 7.920 5.028 4.233 5.974 . 0 0 "[ . 1 . 2]" 1
381 1 31 MET H 1 31 MET HB2 . . 2.800 2.062 1.991 2.158 . 0 0 "[ . 1 . 2]" 1
382 1 31 MET H 1 31 MET HG2 . . 5.000 4.246 2.862 4.609 . 0 0 "[ . 1 . 2]" 1
383 1 31 MET H 1 31 MET QG . . 4.230 3.537 2.793 3.918 . 0 0 "[ . 1 . 2]" 1
384 1 31 MET H 1 31 MET HG3 . . 5.000 3.895 2.910 4.426 . 0 0 "[ . 1 . 2]" 1
385 1 31 MET HA 1 31 MET HB2 . . 2.700 2.744 2.641 2.804 0.104 4 0 "[ . 1 . 2]" 1
386 1 31 MET HA 1 31 MET QG . . 3.970 2.256 2.075 2.611 . 0 0 "[ . 1 . 2]" 1
387 1 31 MET HB2 1 32 GLN H . . 3.300 3.245 2.781 3.391 0.091 13 0 "[ . 1 . 2]" 1
388 1 32 GLN H 1 32 GLN HB2 . . 3.200 2.179 1.944 2.315 . 0 0 "[ . 1 . 2]" 1
389 1 32 GLN H 1 32 GLN HB3 . . 3.000 2.961 2.737 3.136 0.136 17 0 "[ . 1 . 2]" 1
390 1 32 GLN H 1 33 ASN H . . 3.200 2.782 2.579 2.959 . 0 0 "[ . 1 . 2]" 1
391 1 32 GLN HA 1 32 GLN HB2 . . 2.800 2.708 2.572 2.873 0.073 11 0 "[ . 1 . 2]" 1
392 1 32 GLN HA 1 32 GLN HB3 . . 2.900 2.965 2.882 2.985 0.085 14 0 "[ . 1 . 2]" 1
393 1 32 GLN HA 1 32 GLN QG . . 3.860 2.353 2.107 2.614 . 0 0 "[ . 1 . 2]" 1
394 1 32 GLN HB2 1 33 ASN H . . 4.000 3.797 3.378 4.083 0.083 17 0 "[ . 1 . 2]" 1
395 1 32 GLN HB3 1 33 ASN H . . 3.900 3.059 2.375 3.949 0.049 11 0 "[ . 1 . 2]" 1
396 1 33 ASN H 1 33 ASN QB . . 3.700 2.880 2.224 3.183 . 0 0 "[ . 1 . 2]" 1
397 1 33 ASN H 1 34 CYS H . . 2.800 2.220 1.832 2.539 . 0 0 "[ . 1 . 2]" 1
398 1 33 ASN QD 1 34 CYS QB . . 5.100 3.344 2.615 3.862 . 0 0 "[ . 1 . 2]" 1
399 1 33 ASN HD21 1 34 CYS HB2 . . 6.230 4.409 3.074 6.313 0.083 13 0 "[ . 1 . 2]" 1
400 1 33 ASN HD21 1 34 CYS HB3 . . 6.230 4.876 3.006 6.254 0.024 16 0 "[ . 1 . 2]" 1
401 1 33 ASN HD22 1 34 CYS HB2 . . 6.230 4.695 2.764 6.322 0.092 2 0 "[ . 1 . 2]" 1
402 1 33 ASN HD22 1 34 CYS HB3 . . 6.230 5.153 4.160 6.296 0.066 1 0 "[ . 1 . 2]" 1
403 1 34 CYS H 1 34 CYS QB . . 3.670 2.636 2.190 3.190 . 0 0 "[ . 1 . 2]" 1
404 1 34 CYS HA 1 35 GLU H . . 2.600 2.613 2.417 2.683 0.083 17 0 "[ . 1 . 2]" 1
405 1 34 CYS QB 1 35 GLU H . . 3.280 2.342 2.014 2.921 . 0 0 "[ . 1 . 2]" 1
406 1 34 CYS HB2 1 35 GLU H . . 3.900 3.176 2.090 3.858 . 0 0 "[ . 1 . 2]" 1
407 1 34 CYS HB3 1 35 GLU H . . 3.900 2.864 2.034 3.968 0.068 2 0 "[ . 1 . 2]" 1
408 1 35 GLU H 1 35 GLU HB2 . . 3.200 2.803 2.079 3.238 0.038 10 0 "[ . 1 . 2]" 1
409 1 35 GLU H 1 35 GLU QB . . 2.880 2.435 2.058 2.694 . 0 0 "[ . 1 . 2]" 1
410 1 35 GLU H 1 35 GLU HB3 . . 3.200 2.792 2.387 3.290 0.090 1 0 "[ . 1 . 2]" 1
411 1 35 GLU H 1 36 PRO QD . . 5.680 3.627 3.098 4.064 . 0 0 "[ . 1 . 2]" 1
412 1 35 GLU HA 1 36 PRO HD2 . . 3.100 2.208 2.140 2.286 . 0 0 "[ . 1 . 2]" 1
413 1 35 GLU HA 1 36 PRO QD . . 2.770 2.111 2.045 2.228 . 0 0 "[ . 1 . 2]" 1
414 1 35 GLU HA 1 36 PRO HD3 . . 3.100 2.720 2.410 3.145 0.045 9 0 "[ . 1 . 2]" 1
415 1 35 GLU QB 1 36 PRO QD . . 5.280 3.873 3.774 3.963 . 0 0 "[ . 1 . 2]" 1
416 1 35 GLU HB2 1 36 PRO HD2 . . 6.750 4.718 4.498 5.043 . 0 0 "[ . 1 . 2]" 1
417 1 35 GLU HB2 1 36 PRO HD3 . . 6.750 4.998 4.667 5.169 . 0 0 "[ . 1 . 2]" 1
418 1 35 GLU HB3 1 36 PRO HD2 . . 6.750 4.839 4.542 5.069 . 0 0 "[ . 1 . 2]" 1
419 1 35 GLU HB3 1 36 PRO HD3 . . 6.750 5.062 4.786 5.155 . 0 0 "[ . 1 . 2]" 1
420 1 35 GLU QG 1 36 PRO QD . . 6.880 3.520 2.877 4.092 . 0 0 "[ . 1 . 2]" 1
421 1 36 PRO HA 1 37 PRO HA . . 2.700 2.696 2.385 2.772 0.072 4 0 "[ . 1 . 2]" 1
422 1 36 PRO HA 1 38 PHE H . . 3.400 2.892 2.702 3.118 . 0 0 "[ . 1 . 2]" 1
423 1 36 PRO HA 1 38 PHE QD . . 7.000 5.340 4.983 5.790 . 0 0 "[ . 1 . 2]" 1
424 1 36 PRO QB 1 37 PRO HA . . 2.870 2.067 1.799 2.260 . 0 0 "[ . 1 . 2]" 1
425 1 36 PRO QB 1 38 PHE QD . . 6.780 5.578 5.286 5.688 . 0 0 "[ . 1 . 2]" 1
426 1 36 PRO HB2 1 37 PRO HA . . 3.100 2.110 1.871 2.318 . 0 0 "[ . 1 . 2]" 1
427 1 36 PRO HB3 1 37 PRO HA . . 3.100 2.981 2.333 3.150 0.050 16 0 "[ . 1 . 2]" 1
428 1 37 PRO HA 1 38 PHE H . . 2.800 2.290 2.215 2.411 . 0 0 "[ . 1 . 2]" 1
429 1 37 PRO HA 1 38 PHE QD . . 7.000 5.663 5.307 5.850 . 0 0 "[ . 1 . 2]" 1
430 1 37 PRO QB 1 38 PHE H . . 4.300 3.333 3.183 3.504 . 0 0 "[ . 1 . 2]" 1
431 1 38 PHE H 1 38 PHE HB2 . . 3.000 2.535 2.225 3.064 0.064 13 0 "[ . 1 . 2]" 1
432 1 38 PHE H 1 38 PHE HB3 . . 3.200 2.039 1.786 2.236 . 0 0 "[ . 1 . 2]" 1
433 1 38 PHE HA 1 38 PHE HB2 . . 3.000 2.297 2.185 2.399 . 0 0 "[ . 1 . 2]" 1
434 1 38 PHE HA 1 39 SER H . . 2.600 2.262 2.157 2.463 . 0 0 "[ . 1 . 2]" 1
435 1 38 PHE QD 1 39 SER H . . 7.000 3.437 2.562 4.097 . 0 0 "[ . 1 . 2]" 1
436 1 39 SER H 1 39 SER HB2 . . 3.500 3.045 2.376 3.556 0.056 2 0 "[ . 1 . 2]" 1
437 1 39 SER H 1 39 SER QB . . 3.240 2.681 2.343 3.045 . 0 0 "[ . 1 . 2]" 1
438 1 39 SER H 1 39 SER HB3 . . 3.500 3.249 2.546 3.586 0.086 1 0 "[ . 1 . 2]" 1
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