NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602380 |
2n2s   |
25610 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n2s
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 356
_Distance_constraint_stats_list.Viol_count 963
_Distance_constraint_stats_list.Viol_total 2510.545
_Distance_constraint_stats_list.Viol_max 0.893
_Distance_constraint_stats_list.Viol_rms 0.0576
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0176
_Distance_constraint_stats_list.Viol_average_violations_only 0.1304
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 CYS 0.439 0.098 3 0 "[ . 1 . 2]"
1 3 GLY 5.554 0.278 8 0 "[ . 1 . 2]"
1 4 SER 6.836 0.279 3 0 "[ . 1 . 2]"
1 5 GLU 1.593 0.279 3 0 "[ . 1 . 2]"
1 6 CYS 11.602 0.278 8 0 "[ . 1 . 2]"
1 7 ALA 11.765 0.310 17 0 "[ . 1 . 2]"
1 8 PRO 14.591 0.361 20 0 "[ . 1 . 2]"
1 9 GLU 15.173 0.361 20 0 "[ . 1 . 2]"
1 10 PRO 6.677 0.893 3 2 "[ + . 1 - 2]"
1 11 ASP 2.555 0.893 3 2 "[ + . 1 - 2]"
1 12 CYS 17.982 0.457 7 0 "[ . 1 . 2]"
1 13 TRP 3.984 0.173 1 0 "[ . 1 . 2]"
1 14 GLY 9.501 0.457 7 0 "[ . 1 . 2]"
1 15 CYS 9.515 0.491 12 0 "[ . 1 . 2]"
1 16 CYS 9.823 0.491 12 0 "[ . 1 . 2]"
1 17 LEU 13.009 0.287 17 0 "[ . 1 . 2]"
1 18 VAL 8.130 0.331 11 0 "[ . 1 . 2]"
1 19 GLN 13.273 0.331 11 0 "[ . 1 . 2]"
1 20 CYS 13.036 0.335 17 0 "[ . 1 . 2]"
1 21 ALA 2.777 0.144 14 0 "[ . 1 . 2]"
1 22 PRO 7.654 0.215 19 0 "[ . 1 . 2]"
1 23 SER 0.098 0.080 2 0 "[ . 1 . 2]"
1 24 ILE 5.955 0.274 6 0 "[ . 1 . 2]"
1 25 CYS 5.260 0.281 3 0 "[ . 1 . 2]"
1 26 ALA 3.578 0.206 11 0 "[ . 1 . 2]"
1 27 GLY 3.729 0.279 20 0 "[ . 1 . 2]"
1 28 TRP 8.003 0.279 20 0 "[ . 1 . 2]"
1 29 CYS 13.468 0.390 8 0 "[ . 1 . 2]"
1 30 GLY 4.576 0.390 8 0 "[ . 1 . 2]"
1 31 GLY 1.507 0.246 7 0 "[ . 1 . 2]"
1 32 SER 1.332 0.246 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 CYS HA 1 3 GLY H . . 2.870 2.604 2.146 2.941 0.071 9 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 3 GLY HA3 . . 5.140 4.553 4.273 4.892 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS HA 1 4 SER H . . 4.610 4.342 4.037 4.708 0.098 3 0 "[ . 1 . 2]" 1
4 1 2 CYS QB 1 3 GLY H . . 5.210 2.497 1.736 3.357 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS QB 1 4 SER H . . 3.860 2.702 1.916 3.566 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS QB 1 5 GLU H . . 5.030 4.327 3.520 5.106 0.076 17 0 "[ . 1 . 2]" 1
7 1 2 CYS QB 1 24 ILE HG13 . . 4.890 3.769 3.305 4.287 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS QB 1 24 ILE MG . . 4.660 1.903 1.534 2.558 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS QB 1 28 TRP HD1 . . 5.410 3.802 3.179 4.333 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS QB 1 28 TRP HE1 . . 5.380 2.463 2.004 2.889 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS QB 1 28 TRP HZ2 . . 4.620 3.999 3.193 4.525 . 0 0 "[ . 1 . 2]" 1
12 1 3 GLY H 1 4 SER H . . 3.380 2.560 2.285 2.892 . 0 0 "[ . 1 . 2]" 1
13 1 3 GLY H 1 5 GLU H . . 4.010 3.518 2.521 4.203 0.193 2 0 "[ . 1 . 2]" 1
14 1 3 GLY H 1 28 TRP HE1 . . 5.140 5.227 4.976 5.349 0.209 15 0 "[ . 1 . 2]" 1
15 1 3 GLY HA3 1 4 SER HA . . 5.010 5.034 4.705 5.224 0.214 13 0 "[ . 1 . 2]" 1
16 1 3 GLY HA3 1 5 GLU H . . 5.030 3.193 3.022 3.427 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLY HA3 1 6 CYS H . . 5.020 4.945 4.171 5.298 0.278 8 0 "[ . 1 . 2]" 1
18 1 4 SER H 1 5 GLU H . . 3.400 2.469 1.610 2.762 . 0 0 "[ . 1 . 2]" 1
19 1 4 SER H 1 5 GLU QB . . 5.280 4.336 3.458 4.825 . 0 0 "[ . 1 . 2]" 1
20 1 4 SER H 1 6 CYS H . . 4.740 3.760 2.898 4.566 . 0 0 "[ . 1 . 2]" 1
21 1 4 SER H 1 7 ALA H . . 5.500 5.602 5.195 5.749 0.249 12 0 "[ . 1 . 2]" 1
22 1 4 SER H 1 28 TRP HD1 . . 5.440 5.402 5.023 5.632 0.192 20 0 "[ . 1 . 2]" 1
23 1 4 SER H 1 28 TRP HE1 . . 4.330 3.943 3.494 4.349 0.019 3 0 "[ . 1 . 2]" 1
24 1 4 SER H 1 28 TRP HZ2 . . 4.690 4.089 3.553 4.669 . 0 0 "[ . 1 . 2]" 1
25 1 4 SER HA 1 5 GLU QB . . 5.000 4.969 4.728 5.279 0.279 3 0 "[ . 1 . 2]" 1
26 1 4 SER HA 1 6 CYS H . . 4.450 3.833 3.459 4.337 . 0 0 "[ . 1 . 2]" 1
27 1 4 SER HA 1 7 ALA H . . 4.840 4.361 3.952 4.871 0.031 20 0 "[ . 1 . 2]" 1
28 1 4 SER HA 1 28 TRP QB . . 5.070 4.657 3.611 5.153 0.083 6 0 "[ . 1 . 2]" 1
29 1 4 SER HA 1 28 TRP HD1 . . 5.290 4.840 4.271 5.316 0.026 7 0 "[ . 1 . 2]" 1
30 1 4 SER HA 1 28 TRP HE1 . . 4.430 3.860 3.389 4.214 . 0 0 "[ . 1 . 2]" 1
31 1 4 SER HA 1 28 TRP HE3 . . 4.870 4.726 3.976 5.002 0.132 5 0 "[ . 1 . 2]" 1
32 1 4 SER HA 1 28 TRP HH2 . . 4.940 4.344 3.783 5.032 0.092 8 0 "[ . 1 . 2]" 1
33 1 4 SER HA 1 28 TRP HZ2 . . 4.300 3.619 2.969 4.316 0.016 4 0 "[ . 1 . 2]" 1
34 1 4 SER HA 1 28 TRP HZ3 . . 5.460 4.844 4.293 5.288 . 0 0 "[ . 1 . 2]" 1
35 1 5 GLU H 1 5 GLU QB . . 3.040 2.352 2.235 2.552 . 0 0 "[ . 1 . 2]" 1
36 1 5 GLU H 1 6 CYS H . . 3.230 2.248 1.921 2.526 . 0 0 "[ . 1 . 2]" 1
37 1 5 GLU H 1 7 ALA H . . 4.790 4.244 3.985 4.755 . 0 0 "[ . 1 . 2]" 1
38 1 5 GLU HA 1 5 GLU QB . . 2.780 2.389 2.183 2.500 . 0 0 "[ . 1 . 2]" 1
39 1 5 GLU HA 1 7 ALA H . . 4.360 3.616 2.952 4.050 . 0 0 "[ . 1 . 2]" 1
40 1 5 GLU HA 1 8 PRO HG3 . . 5.400 4.701 3.586 5.502 0.102 14 0 "[ . 1 . 2]" 1
41 1 5 GLU QB 1 6 CYS H . . 4.240 2.916 2.221 3.650 . 0 0 "[ . 1 . 2]" 1
42 1 5 GLU QB 1 7 ALA H . . 5.230 4.713 4.586 4.878 . 0 0 "[ . 1 . 2]" 1
43 1 6 CYS H 1 6 CYS HB2 . . 4.080 2.345 2.268 2.402 . 0 0 "[ . 1 . 2]" 1
44 1 6 CYS H 1 6 CYS HB3 . . 3.320 3.560 3.517 3.596 0.276 11 0 "[ . 1 . 2]" 1
45 1 6 CYS H 1 7 ALA H . . 3.070 2.985 2.509 3.217 0.147 4 0 "[ . 1 . 2]" 1
46 1 6 CYS H 1 7 ALA MB . . 5.500 4.159 3.909 4.357 . 0 0 "[ . 1 . 2]" 1
47 1 6 CYS HA 1 8 PRO HG3 . . 4.530 4.500 4.153 4.704 0.174 19 0 "[ . 1 . 2]" 1
48 1 6 CYS HB2 1 16 CYS H . . 4.870 4.176 3.706 4.562 . 0 0 "[ . 1 . 2]" 1
49 1 6 CYS HB2 1 16 CYS HB2 . . 4.220 2.754 2.533 2.981 . 0 0 "[ . 1 . 2]" 1
50 1 6 CYS HB3 1 7 ALA H . . 4.220 4.391 4.348 4.425 0.205 18 0 "[ . 1 . 2]" 1
51 1 6 CYS HB3 1 15 CYS HB2 . . 5.120 3.541 3.338 3.698 . 0 0 "[ . 1 . 2]" 1
52 1 6 CYS HB3 1 16 CYS H . . 5.190 2.914 2.697 3.130 . 0 0 "[ . 1 . 2]" 1
53 1 6 CYS HB3 1 16 CYS HB2 . . 4.230 2.424 2.174 2.765 . 0 0 "[ . 1 . 2]" 1
54 1 7 ALA H 1 7 ALA MB . . 3.130 2.379 2.266 2.605 . 0 0 "[ . 1 . 2]" 1
55 1 7 ALA H 1 8 PRO HD2 . . 3.610 3.319 3.067 3.545 . 0 0 "[ . 1 . 2]" 1
56 1 7 ALA H 1 8 PRO HD3 . . 3.600 1.888 1.703 2.181 . 0 0 "[ . 1 . 2]" 1
57 1 7 ALA H 1 8 PRO HG3 . . 5.320 3.860 3.727 4.166 . 0 0 "[ . 1 . 2]" 1
58 1 7 ALA H 1 9 GLU H . . 5.400 5.088 4.829 5.384 . 0 0 "[ . 1 . 2]" 1
59 1 7 ALA H 1 28 TRP QB . . 4.480 4.323 3.905 4.582 0.102 17 0 "[ . 1 . 2]" 1
60 1 7 ALA HA 1 9 GLU H . . 5.140 4.478 3.783 4.935 . 0 0 "[ . 1 . 2]" 1
61 1 7 ALA HA 1 28 TRP QB . . 4.780 2.319 1.745 3.271 . 0 0 "[ . 1 . 2]" 1
62 1 7 ALA MB 1 8 PRO HD2 . . 4.190 4.398 4.225 4.500 0.310 17 0 "[ . 1 . 2]" 1
63 1 7 ALA MB 1 9 GLU H . . 5.500 5.053 4.818 5.256 . 0 0 "[ . 1 . 2]" 1
64 1 7 ALA MB 1 28 TRP HA . . 4.210 3.382 3.110 3.737 . 0 0 "[ . 1 . 2]" 1
65 1 7 ALA MB 1 28 TRP QB . . 3.730 2.097 1.659 2.413 . 0 0 "[ . 1 . 2]" 1
66 1 7 ALA MB 1 28 TRP HD1 . . 5.500 4.380 4.043 4.677 . 0 0 "[ . 1 . 2]" 1
67 1 7 ALA MB 1 28 TRP HE3 . . 3.710 2.711 2.303 3.378 . 0 0 "[ . 1 . 2]" 1
68 1 7 ALA MB 1 29 CYS HA . . 5.280 5.064 4.257 5.417 0.137 7 0 "[ . 1 . 2]" 1
69 1 8 PRO HB3 1 9 GLU HA . . 4.530 4.829 4.772 4.891 0.361 20 0 "[ . 1 . 2]" 1
70 1 8 PRO HD2 1 9 GLU H . . 3.980 2.322 2.103 2.711 . 0 0 "[ . 1 . 2]" 1
71 1 8 PRO HD2 1 12 CYS HA . . 3.830 3.969 3.873 4.178 0.348 1 0 "[ . 1 . 2]" 1
72 1 8 PRO HD3 1 9 GLU H . . 4.980 3.788 3.570 4.100 . 0 0 "[ . 1 . 2]" 1
73 1 8 PRO HG2 1 9 GLU HG2 . . 4.270 3.899 3.405 4.430 0.160 20 0 "[ . 1 . 2]" 1
74 1 9 GLU H 1 9 GLU HB2 . . 4.070 2.403 2.280 2.488 . 0 0 "[ . 1 . 2]" 1
75 1 9 GLU H 1 9 GLU HB3 . . 3.320 3.529 3.504 3.554 0.234 2 0 "[ . 1 . 2]" 1
76 1 9 GLU H 1 9 GLU HG2 . . 3.700 2.533 2.177 3.399 . 0 0 "[ . 1 . 2]" 1
77 1 9 GLU H 1 9 GLU HG3 . . 4.510 3.400 2.135 3.804 . 0 0 "[ . 1 . 2]" 1
78 1 9 GLU H 1 12 CYS HA . . 4.820 3.637 3.372 3.912 . 0 0 "[ . 1 . 2]" 1
79 1 9 GLU H 1 12 CYS HB3 . . 4.640 3.421 2.081 4.494 . 0 0 "[ . 1 . 2]" 1
80 1 9 GLU HA 1 10 PRO HG3 . . 4.580 4.669 4.604 4.736 0.156 15 0 "[ . 1 . 2]" 1
81 1 9 GLU HA 1 11 ASP H . . 4.210 3.921 3.729 4.293 0.083 7 0 "[ . 1 . 2]" 1
82 1 9 GLU HB2 1 11 ASP H . . 3.630 3.203 2.704 3.617 . 0 0 "[ . 1 . 2]" 1
83 1 9 GLU HB3 1 10 PRO HA . . 4.750 4.869 4.693 5.024 0.274 7 0 "[ . 1 . 2]" 1
84 1 9 GLU HB3 1 11 ASP H . . 4.540 2.328 1.929 2.908 . 0 0 "[ . 1 . 2]" 1
85 1 9 GLU HB3 1 12 CYS H . . 4.690 4.109 3.462 4.812 0.122 7 0 "[ . 1 . 2]" 1
86 1 10 PRO HB2 1 11 ASP H . . 4.500 3.380 3.081 3.703 . 0 0 "[ . 1 . 2]" 1
87 1 10 PRO HG2 1 11 ASP H . . 3.990 2.425 2.191 2.783 . 0 0 "[ . 1 . 2]" 1
88 1 10 PRO HG2 1 11 ASP HB3 . . 3.940 3.991 3.546 4.833 0.893 3 2 "[ + . 1 - 2]" 1
89 1 10 PRO HG3 1 11 ASP H . . 5.310 3.946 3.792 4.176 . 0 0 "[ . 1 . 2]" 1
90 1 11 ASP H 1 11 ASP HB2 . . 3.880 3.070 2.511 3.754 . 0 0 "[ . 1 . 2]" 1
91 1 11 ASP H 1 11 ASP HB3 . . 3.730 2.760 2.440 3.653 . 0 0 "[ . 1 . 2]" 1
92 1 11 ASP H 1 12 CYS H . . 3.940 3.175 2.570 3.739 . 0 0 "[ . 1 . 2]" 1
93 1 11 ASP HA 1 12 CYS H . . 3.050 2.661 2.337 3.018 . 0 0 "[ . 1 . 2]" 1
94 1 11 ASP HA 1 13 TRP H . . 4.900 3.182 2.914 3.433 . 0 0 "[ . 1 . 2]" 1
95 1 11 ASP HA 1 13 TRP HD1 . . 5.010 2.505 1.916 3.210 . 0 0 "[ . 1 . 2]" 1
96 1 11 ASP HA 1 14 GLY H . . 5.180 4.374 3.797 5.079 . 0 0 "[ . 1 . 2]" 1
97 1 12 CYS H 1 12 CYS HB2 . . 3.570 3.557 3.487 3.595 0.025 13 0 "[ . 1 . 2]" 1
98 1 12 CYS H 1 12 CYS HB3 . . 3.210 2.569 2.417 2.840 . 0 0 "[ . 1 . 2]" 1
99 1 12 CYS H 1 13 TRP H . . 3.300 2.672 2.461 2.876 . 0 0 "[ . 1 . 2]" 1
100 1 12 CYS H 1 13 TRP HD1 . . 5.200 3.726 3.391 3.971 . 0 0 "[ . 1 . 2]" 1
101 1 12 CYS H 1 14 GLY H . . 5.260 4.492 4.246 4.852 . 0 0 "[ . 1 . 2]" 1
102 1 12 CYS H 1 29 CYS HB3 . . 5.290 4.145 3.654 4.882 . 0 0 "[ . 1 . 2]" 1
103 1 12 CYS HA 1 15 CYS HB2 . . 3.830 3.611 3.034 3.955 0.125 7 0 "[ . 1 . 2]" 1
104 1 12 CYS HA 1 16 CYS H . . 4.410 4.443 4.291 4.532 0.122 3 0 "[ . 1 . 2]" 1
105 1 12 CYS HB2 1 13 TRP H . . 4.050 3.982 3.471 4.127 0.077 6 0 "[ . 1 . 2]" 1
106 1 12 CYS HB2 1 14 GLY H . . 4.890 5.285 5.187 5.347 0.457 7 0 "[ . 1 . 2]" 1
107 1 12 CYS HB2 1 29 CYS HA . . 4.560 4.584 4.330 4.774 0.214 9 0 "[ . 1 . 2]" 1
108 1 12 CYS HB2 1 29 CYS HB2 . . 5.230 5.409 5.187 5.572 0.342 3 0 "[ . 1 . 2]" 1
109 1 12 CYS HB3 1 13 TRP H . . 4.290 4.149 3.934 4.414 0.124 17 0 "[ . 1 . 2]" 1
110 1 12 CYS HB3 1 29 CYS HA . . 5.050 3.775 2.868 4.948 . 0 0 "[ . 1 . 2]" 1
111 1 12 CYS HB3 1 29 CYS HB3 . . 5.370 5.114 4.742 5.442 0.072 18 0 "[ . 1 . 2]" 1
112 1 13 TRP H 1 13 TRP HB2 . . 3.170 2.597 2.471 2.710 . 0 0 "[ . 1 . 2]" 1
113 1 13 TRP H 1 13 TRP HB3 . . 3.720 3.510 3.493 3.533 . 0 0 "[ . 1 . 2]" 1
114 1 13 TRP H 1 13 TRP HD1 . . 3.430 2.531 2.194 2.846 . 0 0 "[ . 1 . 2]" 1
115 1 13 TRP H 1 13 TRP HE1 . . 5.400 4.373 4.207 4.496 . 0 0 "[ . 1 . 2]" 1
116 1 13 TRP H 1 14 GLY H . . 3.390 2.789 2.676 2.928 . 0 0 "[ . 1 . 2]" 1
117 1 13 TRP H 1 29 CYS HB3 . . 4.650 4.498 3.707 4.769 0.119 1 0 "[ . 1 . 2]" 1
118 1 13 TRP HA 1 13 TRP HE3 . . 3.560 2.931 2.582 3.252 . 0 0 "[ . 1 . 2]" 1
119 1 13 TRP HA 1 13 TRP HZ3 . . 5.400 5.089 4.782 5.355 . 0 0 "[ . 1 . 2]" 1
120 1 13 TRP HA 1 17 LEU MD1 . . 5.220 2.991 2.035 3.882 . 0 0 "[ . 1 . 2]" 1
121 1 13 TRP HA 1 17 LEU MD2 . . 5.500 4.219 3.617 5.129 . 0 0 "[ . 1 . 2]" 1
122 1 13 TRP HB2 1 13 TRP HD1 . . 3.460 2.638 2.570 2.724 . 0 0 "[ . 1 . 2]" 1
123 1 13 TRP HB2 1 14 GLY H . . 3.570 2.702 2.642 2.779 . 0 0 "[ . 1 . 2]" 1
124 1 13 TRP HB2 1 17 LEU MD1 . . 5.340 3.633 3.369 3.825 . 0 0 "[ . 1 . 2]" 1
125 1 13 TRP HB3 1 13 TRP HE3 . . 3.710 2.579 2.450 2.720 . 0 0 "[ . 1 . 2]" 1
126 1 13 TRP HB3 1 14 GLY H . . 3.960 3.748 3.687 3.829 . 0 0 "[ . 1 . 2]" 1
127 1 13 TRP HB3 1 14 GLY QA . . 4.230 4.244 4.104 4.371 0.141 4 0 "[ . 1 . 2]" 1
128 1 13 TRP HB3 1 17 LEU MD1 . . 3.700 2.302 2.004 2.540 . 0 0 "[ . 1 . 2]" 1
129 1 13 TRP HB3 1 17 LEU MD2 . . 5.500 4.182 4.049 4.378 . 0 0 "[ . 1 . 2]" 1
130 1 13 TRP HD1 1 29 CYS HB3 . . 4.990 4.039 3.297 4.555 . 0 0 "[ . 1 . 2]" 1
131 1 13 TRP HE1 1 29 CYS HB2 . . 5.120 3.525 3.191 3.930 . 0 0 "[ . 1 . 2]" 1
132 1 13 TRP HE1 1 29 CYS HB3 . . 4.490 2.750 2.435 3.053 . 0 0 "[ . 1 . 2]" 1
133 1 13 TRP HE3 1 17 LEU H . . 5.060 4.985 4.698 5.189 0.129 14 0 "[ . 1 . 2]" 1
134 1 13 TRP HE3 1 17 LEU QB . . 5.490 4.467 4.159 4.914 . 0 0 "[ . 1 . 2]" 1
135 1 13 TRP HE3 1 17 LEU MD1 . . 3.450 1.910 1.582 2.577 . 0 0 "[ . 1 . 2]" 1
136 1 13 TRP HE3 1 17 LEU MD2 . . 3.800 2.754 2.197 3.520 . 0 0 "[ . 1 . 2]" 1
137 1 13 TRP HE3 1 25 CYS HB2 . . 4.610 2.855 2.585 3.247 . 0 0 "[ . 1 . 2]" 1
138 1 13 TRP HE3 1 25 CYS HB3 . . 4.150 3.135 2.731 3.414 . 0 0 "[ . 1 . 2]" 1
139 1 13 TRP HH2 1 25 CYS HB3 . . 5.420 5.342 5.051 5.501 0.081 3 0 "[ . 1 . 2]" 1
140 1 13 TRP HH2 1 26 ALA H . . 4.720 3.880 3.602 4.333 . 0 0 "[ . 1 . 2]" 1
141 1 13 TRP HH2 1 26 ALA HA . . 3.400 2.704 2.262 3.032 . 0 0 "[ . 1 . 2]" 1
142 1 13 TRP HH2 1 26 ALA MB . . 3.770 2.481 2.063 2.996 . 0 0 "[ . 1 . 2]" 1
143 1 13 TRP HZ2 1 26 ALA HA . . 4.090 3.207 2.796 3.764 . 0 0 "[ . 1 . 2]" 1
144 1 13 TRP HZ2 1 26 ALA MB . . 4.830 4.007 3.423 4.830 . 0 0 "[ . 1 . 2]" 1
145 1 13 TRP HZ2 1 29 CYS HB2 . . 5.040 3.528 3.048 3.881 . 0 0 "[ . 1 . 2]" 1
146 1 13 TRP HZ2 1 29 CYS HB3 . . 5.000 3.892 3.561 4.588 . 0 0 "[ . 1 . 2]" 1
147 1 13 TRP HZ3 1 17 LEU MD1 . . 4.780 3.453 3.118 4.197 . 0 0 "[ . 1 . 2]" 1
148 1 13 TRP HZ3 1 17 LEU MD2 . . 3.950 3.183 2.442 4.066 0.116 3 0 "[ . 1 . 2]" 1
149 1 13 TRP HZ3 1 25 CYS H . . 5.500 4.759 4.468 5.055 . 0 0 "[ . 1 . 2]" 1
150 1 13 TRP HZ3 1 25 CYS HB2 . . 3.880 2.745 2.546 2.988 . 0 0 "[ . 1 . 2]" 1
151 1 13 TRP HZ3 1 25 CYS HB3 . . 4.220 4.037 3.699 4.282 0.062 10 0 "[ . 1 . 2]" 1
152 1 13 TRP HZ3 1 26 ALA H . . 4.520 3.669 3.486 3.845 . 0 0 "[ . 1 . 2]" 1
153 1 13 TRP HZ3 1 26 ALA HA . . 4.310 4.115 3.425 4.483 0.173 1 0 "[ . 1 . 2]" 1
154 1 13 TRP HZ3 1 26 ALA MB . . 4.720 3.503 3.136 3.784 . 0 0 "[ . 1 . 2]" 1
155 1 14 GLY H 1 14 GLY QA . . 2.660 2.244 2.214 2.283 . 0 0 "[ . 1 . 2]" 1
156 1 14 GLY H 1 15 CYS H . . 3.200 2.767 2.467 3.282 0.082 14 0 "[ . 1 . 2]" 1
157 1 14 GLY H 1 16 CYS H . . 4.690 4.078 3.916 4.207 . 0 0 "[ . 1 . 2]" 1
158 1 14 GLY H 1 17 LEU MD1 . . 5.500 4.699 4.328 4.959 . 0 0 "[ . 1 . 2]" 1
159 1 14 GLY QA 1 15 CYS H . . 3.180 2.744 2.548 2.863 . 0 0 "[ . 1 . 2]" 1
160 1 14 GLY QA 1 16 CYS H . . 4.940 4.209 4.090 4.347 . 0 0 "[ . 1 . 2]" 1
161 1 14 GLY QA 1 17 LEU H . . 4.350 4.318 4.021 4.465 0.115 4 0 "[ . 1 . 2]" 1
162 1 14 GLY QA 1 17 LEU QB . . 4.510 3.945 3.215 4.530 0.020 4 0 "[ . 1 . 2]" 1
163 1 14 GLY QA 1 17 LEU MD1 . . 4.560 4.116 3.502 4.457 . 0 0 "[ . 1 . 2]" 1
164 1 15 CYS H 1 15 CYS HB2 . . 3.030 2.810 2.415 3.294 0.264 4 0 "[ . 1 . 2]" 1
165 1 15 CYS H 1 15 CYS HB3 . . 3.360 2.773 2.527 3.168 . 0 0 "[ . 1 . 2]" 1
166 1 15 CYS H 1 16 CYS H . . 3.190 2.071 1.724 2.559 . 0 0 "[ . 1 . 2]" 1
167 1 15 CYS H 1 16 CYS HB2 . . 4.990 4.625 4.390 5.150 0.160 19 0 "[ . 1 . 2]" 1
168 1 15 CYS H 1 17 LEU H . . 5.020 3.623 2.788 4.361 . 0 0 "[ . 1 . 2]" 1
169 1 15 CYS H 1 17 LEU QB . . 5.140 4.821 3.968 5.312 0.172 5 0 "[ . 1 . 2]" 1
170 1 15 CYS HB2 1 16 CYS H . . 3.510 3.568 3.460 3.676 0.166 5 0 "[ . 1 . 2]" 1
171 1 15 CYS HB2 1 16 CYS HB2 . . 5.050 5.282 5.106 5.541 0.491 12 0 "[ . 1 . 2]" 1
172 1 15 CYS HB3 1 16 CYS H . . 4.620 2.424 2.287 2.524 . 0 0 "[ . 1 . 2]" 1
173 1 16 CYS H 1 16 CYS HB2 . . 3.390 2.726 2.582 2.873 . 0 0 "[ . 1 . 2]" 1
174 1 16 CYS H 1 16 CYS HB3 . . 3.300 2.205 2.133 2.359 . 0 0 "[ . 1 . 2]" 1
175 1 16 CYS H 1 17 LEU H . . 3.160 2.586 2.495 2.695 . 0 0 "[ . 1 . 2]" 1
176 1 16 CYS H 1 18 VAL H . . 4.860 4.253 4.086 4.413 . 0 0 "[ . 1 . 2]" 1
177 1 16 CYS H 1 18 VAL MG1 . . 5.500 4.413 4.035 4.564 . 0 0 "[ . 1 . 2]" 1
178 1 16 CYS HA 1 19 GLN H . . 4.910 4.155 3.994 4.487 . 0 0 "[ . 1 . 2]" 1
179 1 16 CYS HA 1 19 GLN HE21 . . 3.770 2.872 2.013 3.529 . 0 0 "[ . 1 . 2]" 1
180 1 16 CYS HA 1 19 GLN HE22 . . 5.240 4.111 2.093 4.834 . 0 0 "[ . 1 . 2]" 1
181 1 16 CYS HA 1 19 GLN HG2 . . 4.770 3.512 2.823 4.934 0.164 20 0 "[ . 1 . 2]" 1
182 1 16 CYS HA 1 20 CYS HB3 . . 5.020 5.130 4.905 5.355 0.335 17 0 "[ . 1 . 2]" 1
183 1 16 CYS HB2 1 17 LEU H . . 4.520 3.966 3.841 4.055 . 0 0 "[ . 1 . 2]" 1
184 1 16 CYS HB3 1 17 LEU H . . 3.750 2.639 2.447 2.751 . 0 0 "[ . 1 . 2]" 1
185 1 17 LEU H 1 17 LEU QB . . 3.080 2.388 2.302 2.463 . 0 0 "[ . 1 . 2]" 1
186 1 17 LEU H 1 17 LEU MD1 . . 4.150 3.251 2.012 3.894 . 0 0 "[ . 1 . 2]" 1
187 1 17 LEU H 1 17 LEU MD2 . . 4.310 3.741 3.367 4.279 . 0 0 "[ . 1 . 2]" 1
188 1 17 LEU H 1 18 VAL H . . 3.240 2.951 2.853 3.044 . 0 0 "[ . 1 . 2]" 1
189 1 17 LEU H 1 18 VAL MG1 . . 5.430 4.246 4.121 4.405 . 0 0 "[ . 1 . 2]" 1
190 1 17 LEU H 1 19 GLN H . . 4.940 4.497 4.369 4.605 . 0 0 "[ . 1 . 2]" 1
191 1 17 LEU HA 1 17 LEU MD2 . . 3.290 2.459 1.920 3.532 0.242 14 0 "[ . 1 . 2]" 1
192 1 17 LEU HA 1 17 LEU HG . . 3.810 2.788 2.245 3.099 . 0 0 "[ . 1 . 2]" 1
193 1 17 LEU HA 1 19 GLN H . . 4.900 3.658 3.257 3.960 . 0 0 "[ . 1 . 2]" 1
194 1 17 LEU HA 1 20 CYS H . . 4.210 3.111 2.752 3.533 . 0 0 "[ . 1 . 2]" 1
195 1 17 LEU HA 1 20 CYS HB3 . . 5.060 5.107 4.874 5.294 0.234 5 0 "[ . 1 . 2]" 1
196 1 17 LEU QB 1 17 LEU HG . . 2.570 2.428 2.353 2.578 0.008 3 0 "[ . 1 . 2]" 1
197 1 17 LEU QB 1 18 VAL H . . 4.150 3.350 3.076 3.665 . 0 0 "[ . 1 . 2]" 1
198 1 17 LEU QB 1 18 VAL HA . . 5.350 4.112 3.911 4.362 . 0 0 "[ . 1 . 2]" 1
199 1 17 LEU QB 1 18 VAL MG1 . . 4.980 4.673 4.429 4.961 . 0 0 "[ . 1 . 2]" 1
200 1 17 LEU MD1 1 22 PRO HD2 . . 5.500 5.612 5.519 5.715 0.215 19 0 "[ . 1 . 2]" 1
201 1 17 LEU MD2 1 20 CYS H . . 5.500 4.934 4.398 5.787 0.287 17 0 "[ . 1 . 2]" 1
202 1 17 LEU MD2 1 21 ALA MB . . 5.140 4.459 4.131 4.957 . 0 0 "[ . 1 . 2]" 1
203 1 17 LEU MD2 1 22 PRO HA . . 5.500 2.312 1.976 2.774 . 0 0 "[ . 1 . 2]" 1
204 1 17 LEU MD2 1 22 PRO HD2 . . 3.530 3.615 3.514 3.722 0.192 16 0 "[ . 1 . 2]" 1
205 1 17 LEU MD2 1 22 PRO HD3 . . 4.830 2.195 2.023 2.463 . 0 0 "[ . 1 . 2]" 1
206 1 17 LEU MD2 1 22 PRO HG3 . . 4.290 2.909 2.185 3.599 . 0 0 "[ . 1 . 2]" 1
207 1 17 LEU MD2 1 25 CYS H . . 4.980 4.288 3.709 5.107 0.127 5 0 "[ . 1 . 2]" 1
208 1 17 LEU MD2 1 25 CYS HB2 . . 3.890 3.166 2.487 3.949 0.059 3 0 "[ . 1 . 2]" 1
209 1 17 LEU MD2 1 25 CYS HB3 . . 4.350 3.933 3.359 4.579 0.229 3 0 "[ . 1 . 2]" 1
210 1 17 LEU HG 1 18 VAL H . . 5.080 5.062 4.889 5.199 0.119 17 0 "[ . 1 . 2]" 1
211 1 18 VAL H 1 18 VAL HB . . 3.610 2.761 2.603 2.916 . 0 0 "[ . 1 . 2]" 1
212 1 18 VAL H 1 18 VAL MG1 . . 3.160 2.038 1.964 2.141 . 0 0 "[ . 1 . 2]" 1
213 1 18 VAL H 1 19 GLN H . . 3.230 2.397 2.195 2.627 . 0 0 "[ . 1 . 2]" 1
214 1 18 VAL H 1 19 GLN HE21 . . 3.990 4.189 3.898 4.321 0.331 11 0 "[ . 1 . 2]" 1
215 1 18 VAL H 1 19 GLN HG2 . . 5.390 3.567 3.037 5.317 . 0 0 "[ . 1 . 2]" 1
216 1 18 VAL H 1 20 CYS H . . 4.820 3.658 3.472 3.823 . 0 0 "[ . 1 . 2]" 1
217 1 18 VAL HA 1 18 VAL MG2 . . 3.510 2.407 2.364 2.454 . 0 0 "[ . 1 . 2]" 1
218 1 18 VAL HA 1 20 CYS H . . 5.210 4.592 4.441 5.058 . 0 0 "[ . 1 . 2]" 1
219 1 18 VAL MG1 1 19 GLN H . . 4.290 2.761 2.555 2.994 . 0 0 "[ . 1 . 2]" 1
220 1 18 VAL MG1 1 19 GLN HA . . 5.440 3.921 3.733 4.123 . 0 0 "[ . 1 . 2]" 1
221 1 18 VAL MG1 1 19 GLN HB2 . . 4.710 3.988 3.842 4.222 . 0 0 "[ . 1 . 2]" 1
222 1 18 VAL MG1 1 19 GLN HE21 . . 5.050 2.735 2.201 3.086 . 0 0 "[ . 1 . 2]" 1
223 1 18 VAL MG1 1 19 GLN HG2 . . 4.530 2.403 2.216 2.798 . 0 0 "[ . 1 . 2]" 1
224 1 18 VAL MG1 1 19 GLN HG3 . . 5.230 3.486 1.810 4.033 . 0 0 "[ . 1 . 2]" 1
225 1 18 VAL MG1 1 20 CYS H . . 5.500 4.222 3.850 4.371 . 0 0 "[ . 1 . 2]" 1
226 1 18 VAL MG2 1 19 GLN H . . 4.660 4.041 3.864 4.194 . 0 0 "[ . 1 . 2]" 1
227 1 18 VAL MG2 1 19 GLN HB2 . . 4.970 5.135 5.070 5.221 0.251 7 0 "[ . 1 . 2]" 1
228 1 18 VAL MG2 1 19 GLN HE21 . . 5.500 5.216 4.545 5.500 0.000 18 0 "[ . 1 . 2]" 1
229 1 18 VAL MG2 1 19 GLN HG2 . . 4.760 4.447 4.294 4.808 0.048 4 0 "[ . 1 . 2]" 1
230 1 19 GLN H 1 19 GLN HG2 . . 3.660 2.436 2.063 3.776 0.116 20 0 "[ . 1 . 2]" 1
231 1 19 GLN H 1 19 GLN HG3 . . 4.020 3.025 2.097 3.316 . 0 0 "[ . 1 . 2]" 1
232 1 19 GLN H 1 20 CYS H . . 2.900 1.796 1.688 1.949 . 0 0 "[ . 1 . 2]" 1
233 1 19 GLN HB2 1 19 GLN HE22 . . 5.290 4.787 4.539 4.911 . 0 0 "[ . 1 . 2]" 1
234 1 19 GLN HB2 1 19 GLN HG2 . . 2.710 2.937 2.596 3.000 0.290 15 0 "[ . 1 . 2]" 1
235 1 19 GLN HB2 1 20 CYS H . . 5.130 4.252 3.752 4.376 . 0 0 "[ . 1 . 2]" 1
236 1 19 GLN HB3 1 19 GLN HE21 . . 4.650 4.028 2.965 4.608 . 0 0 "[ . 1 . 2]" 1
237 1 19 GLN HB3 1 19 GLN HE22 . . 5.500 4.535 3.886 5.394 . 0 0 "[ . 1 . 2]" 1
238 1 19 GLN HB3 1 20 CYS H . . 5.050 4.425 4.054 4.605 . 0 0 "[ . 1 . 2]" 1
239 1 19 GLN HE21 1 19 GLN HG2 . . 3.450 2.291 2.165 2.923 . 0 0 "[ . 1 . 2]" 1
240 1 19 GLN HG2 1 20 CYS H . . 4.870 3.555 2.460 5.095 0.225 17 0 "[ . 1 . 2]" 1
241 1 19 GLN HG3 1 20 CYS H . . 4.130 3.450 2.604 3.765 . 0 0 "[ . 1 . 2]" 1
242 1 20 CYS H 1 20 CYS HB3 . . 3.830 3.896 3.687 3.953 0.123 5 0 "[ . 1 . 2]" 1
243 1 20 CYS H 1 21 ALA H . . 4.600 4.395 4.356 4.521 . 0 0 "[ . 1 . 2]" 1
244 1 20 CYS HA 1 21 ALA H . . 2.910 2.445 2.356 2.524 . 0 0 "[ . 1 . 2]" 1
245 1 20 CYS HA 1 21 ALA MB . . 5.230 4.046 3.976 4.123 . 0 0 "[ . 1 . 2]" 1
246 1 20 CYS HB2 1 21 ALA H . . 3.320 3.375 3.245 3.457 0.137 2 0 "[ . 1 . 2]" 1
247 1 20 CYS HB2 1 21 ALA MB . . 5.110 4.922 4.746 4.994 . 0 0 "[ . 1 . 2]" 1
248 1 20 CYS HB2 1 24 ILE H . . 5.010 5.152 5.026 5.284 0.274 6 0 "[ . 1 . 2]" 1
249 1 20 CYS HB2 1 24 ILE HB . . 3.820 3.110 3.001 3.278 . 0 0 "[ . 1 . 2]" 1
250 1 20 CYS HB2 1 24 ILE MD . . 5.500 5.325 5.042 5.480 . 0 0 "[ . 1 . 2]" 1
251 1 20 CYS HB2 1 24 ILE HG13 . . 4.080 4.085 3.680 4.284 0.204 14 0 "[ . 1 . 2]" 1
252 1 20 CYS HB2 1 24 ILE MG . . 3.600 3.482 3.052 3.792 0.192 17 0 "[ . 1 . 2]" 1
253 1 20 CYS HB2 1 25 CYS H . . 5.380 4.353 3.958 4.657 . 0 0 "[ . 1 . 2]" 1
254 1 20 CYS HB3 1 21 ALA H . . 4.050 2.432 2.106 2.899 . 0 0 "[ . 1 . 2]" 1
255 1 20 CYS HB3 1 24 ILE HB . . 4.440 2.471 2.153 2.816 . 0 0 "[ . 1 . 2]" 1
256 1 21 ALA H 1 21 ALA MB . . 2.940 2.275 2.249 2.330 . 0 0 "[ . 1 . 2]" 1
257 1 21 ALA H 1 22 PRO HD3 . . 5.250 5.248 4.984 5.394 0.144 14 0 "[ . 1 . 2]" 1
258 1 21 ALA H 1 24 ILE H . . 5.100 3.772 3.606 3.993 . 0 0 "[ . 1 . 2]" 1
259 1 21 ALA H 1 24 ILE HB . . 4.300 3.248 2.821 3.857 . 0 0 "[ . 1 . 2]" 1
260 1 21 ALA H 1 24 ILE MD . . 5.230 4.105 3.751 4.497 . 0 0 "[ . 1 . 2]" 1
261 1 21 ALA H 1 24 ILE HG13 . . 3.930 2.960 2.444 3.467 . 0 0 "[ . 1 . 2]" 1
262 1 21 ALA H 1 24 ILE MG . . 5.090 4.234 3.725 4.752 . 0 0 "[ . 1 . 2]" 1
263 1 21 ALA HA 1 22 PRO HD3 . . 3.360 2.595 2.256 2.842 . 0 0 "[ . 1 . 2]" 1
264 1 21 ALA HA 1 22 PRO HG2 . . 5.500 4.546 4.224 4.756 . 0 0 "[ . 1 . 2]" 1
265 1 21 ALA MB 1 22 PRO QB . . 4.720 4.345 3.907 4.608 . 0 0 "[ . 1 . 2]" 1
266 1 21 ALA MB 1 22 PRO HD3 . . 4.350 3.572 3.319 3.895 . 0 0 "[ . 1 . 2]" 1
267 1 21 ALA MB 1 23 SER QB . . 3.670 2.691 2.240 3.445 . 0 0 "[ . 1 . 2]" 1
268 1 21 ALA MB 1 24 ILE H . . 3.820 2.870 2.350 3.230 . 0 0 "[ . 1 . 2]" 1
269 1 21 ALA MB 1 24 ILE HB . . 4.550 3.950 3.196 4.502 . 0 0 "[ . 1 . 2]" 1
270 1 21 ALA MB 1 24 ILE MD . . 4.090 3.650 2.944 4.117 0.027 19 0 "[ . 1 . 2]" 1
271 1 21 ALA MB 1 24 ILE HG12 . . 4.050 2.509 1.791 2.981 . 0 0 "[ . 1 . 2]" 1
272 1 21 ALA MB 1 24 ILE HG13 . . 4.200 3.748 2.874 4.252 0.052 13 0 "[ . 1 . 2]" 1
273 1 21 ALA MB 1 24 ILE MG . . 5.500 4.777 4.215 5.167 . 0 0 "[ . 1 . 2]" 1
274 1 21 ALA MB 1 25 CYS H . . 5.430 4.516 4.178 4.857 . 0 0 "[ . 1 . 2]" 1
275 1 22 PRO HA 1 26 ALA H . . 3.460 3.575 3.478 3.666 0.206 11 0 "[ . 1 . 2]" 1
276 1 22 PRO HA 1 26 ALA MB . . 5.430 4.268 3.987 4.464 . 0 0 "[ . 1 . 2]" 1
277 1 22 PRO QB 1 26 ALA MB . . 4.950 3.976 3.683 4.273 . 0 0 "[ . 1 . 2]" 1
278 1 23 SER HA 1 25 CYS H . . 5.140 4.841 4.630 5.079 . 0 0 "[ . 1 . 2]" 1
279 1 23 SER HA 1 26 ALA H . . 4.500 4.053 3.703 4.489 . 0 0 "[ . 1 . 2]" 1
280 1 23 SER HA 1 26 ALA MB . . 3.700 3.162 2.763 3.572 . 0 0 "[ . 1 . 2]" 1
281 1 23 SER QB 1 24 ILE H . . 4.090 2.780 2.499 3.540 . 0 0 "[ . 1 . 2]" 1
282 1 23 SER QB 1 26 ALA MB . . 5.000 4.661 4.246 5.080 0.080 2 0 "[ . 1 . 2]" 1
283 1 24 ILE H 1 24 ILE HB . . 3.060 2.567 2.378 2.737 . 0 0 "[ . 1 . 2]" 1
284 1 24 ILE H 1 24 ILE MD . . 4.020 3.215 2.909 3.418 . 0 0 "[ . 1 . 2]" 1
285 1 24 ILE H 1 24 ILE HG12 . . 3.980 2.313 2.010 2.593 . 0 0 "[ . 1 . 2]" 1
286 1 24 ILE H 1 24 ILE HG13 . . 4.720 3.773 3.555 3.967 . 0 0 "[ . 1 . 2]" 1
287 1 24 ILE H 1 24 ILE MG . . 4.590 3.806 3.744 3.848 . 0 0 "[ . 1 . 2]" 1
288 1 24 ILE H 1 25 CYS H . . 2.900 2.446 2.235 2.589 . 0 0 "[ . 1 . 2]" 1
289 1 24 ILE H 1 25 CYS HB2 . . 5.050 4.756 4.525 4.972 . 0 0 "[ . 1 . 2]" 1
290 1 24 ILE H 1 26 ALA H . . 3.960 3.935 3.672 4.046 0.086 3 0 "[ . 1 . 2]" 1
291 1 24 ILE H 1 26 ALA MB . . 5.500 4.709 4.478 4.874 . 0 0 "[ . 1 . 2]" 1
292 1 24 ILE HA 1 24 ILE MD . . 4.740 2.208 1.964 2.404 . 0 0 "[ . 1 . 2]" 1
293 1 24 ILE HA 1 24 ILE HG12 . . 4.050 3.280 3.125 3.436 . 0 0 "[ . 1 . 2]" 1
294 1 24 ILE HA 1 24 ILE HG13 . . 3.930 3.832 3.697 3.936 0.006 17 0 "[ . 1 . 2]" 1
295 1 24 ILE HA 1 24 ILE MG . . 3.600 2.429 2.300 2.610 . 0 0 "[ . 1 . 2]" 1
296 1 24 ILE HA 1 26 ALA H . . 5.130 4.429 4.229 4.528 . 0 0 "[ . 1 . 2]" 1
297 1 24 ILE HA 1 26 ALA MB . . 5.470 4.861 4.441 5.111 . 0 0 "[ . 1 . 2]" 1
298 1 24 ILE HA 1 28 TRP HD1 . . 4.780 4.561 4.034 4.838 0.058 14 0 "[ . 1 . 2]" 1
299 1 24 ILE HA 1 28 TRP HE1 . . 4.590 4.458 4.160 4.693 0.103 12 0 "[ . 1 . 2]" 1
300 1 24 ILE HB 1 25 CYS H . . 3.280 2.414 2.313 2.573 . 0 0 "[ . 1 . 2]" 1
301 1 24 ILE HG12 1 25 CYS H . . 5.500 4.049 3.725 4.371 . 0 0 "[ . 1 . 2]" 1
302 1 24 ILE HG13 1 28 TRP HE1 . . 5.500 4.971 4.534 5.161 . 0 0 "[ . 1 . 2]" 1
303 1 24 ILE MG 1 25 CYS H . . 4.140 3.404 3.018 3.674 . 0 0 "[ . 1 . 2]" 1
304 1 24 ILE MG 1 25 CYS HA . . 5.150 3.408 3.012 3.889 . 0 0 "[ . 1 . 2]" 1
305 1 24 ILE MG 1 26 ALA H . . 5.500 4.971 4.753 5.229 . 0 0 "[ . 1 . 2]" 1
306 1 24 ILE MG 1 27 GLY H . . 5.500 4.487 4.354 4.747 . 0 0 "[ . 1 . 2]" 1
307 1 24 ILE MG 1 28 TRP H . . 5.500 4.384 4.009 5.047 . 0 0 "[ . 1 . 2]" 1
308 1 24 ILE MG 1 28 TRP HD1 . . 3.440 2.189 1.894 2.847 . 0 0 "[ . 1 . 2]" 1
309 1 24 ILE MG 1 28 TRP HE1 . . 3.470 1.929 1.662 2.124 . 0 0 "[ . 1 . 2]" 1
310 1 24 ILE MG 1 28 TRP HZ2 . . 5.470 3.887 3.367 4.361 . 0 0 "[ . 1 . 2]" 1
311 1 25 CYS H 1 25 CYS HB2 . . 3.280 2.651 2.534 2.748 . 0 0 "[ . 1 . 2]" 1
312 1 25 CYS H 1 25 CYS HB3 . . 3.930 3.553 3.519 3.578 . 0 0 "[ . 1 . 2]" 1
313 1 25 CYS H 1 26 ALA H . . 3.350 2.679 2.601 2.725 . 0 0 "[ . 1 . 2]" 1
314 1 25 CYS H 1 26 ALA MB . . 5.380 4.358 4.276 4.427 . 0 0 "[ . 1 . 2]" 1
315 1 25 CYS H 1 27 GLY H . . 4.930 4.117 3.910 4.398 . 0 0 "[ . 1 . 2]" 1
316 1 25 CYS HA 1 28 TRP H . . 4.420 3.319 3.098 3.592 . 0 0 "[ . 1 . 2]" 1
317 1 25 CYS HA 1 28 TRP QB . . 4.350 2.889 2.581 3.318 . 0 0 "[ . 1 . 2]" 1
318 1 25 CYS HA 1 28 TRP HD1 . . 3.430 2.610 1.985 3.088 . 0 0 "[ . 1 . 2]" 1
319 1 25 CYS HA 1 29 CYS H . . 4.920 3.772 3.303 4.152 . 0 0 "[ . 1 . 2]" 1
320 1 25 CYS HB2 1 26 ALA H . . 3.890 2.830 2.653 3.041 . 0 0 "[ . 1 . 2]" 1
321 1 25 CYS HB2 1 29 CYS H . . 5.280 5.420 5.289 5.561 0.281 3 0 "[ . 1 . 2]" 1
322 1 25 CYS HB3 1 26 ALA H . . 4.490 3.988 3.819 4.107 . 0 0 "[ . 1 . 2]" 1
323 1 25 CYS HB3 1 28 TRP HD1 . . 5.450 4.855 4.094 5.456 0.006 3 0 "[ . 1 . 2]" 1
324 1 25 CYS HB3 1 29 CYS H . . 5.380 4.706 4.287 5.004 . 0 0 "[ . 1 . 2]" 1
325 1 25 CYS HB3 1 29 CYS HB2 . . 5.230 4.482 3.643 5.030 . 0 0 "[ . 1 . 2]" 1
326 1 26 ALA H 1 26 ALA MB . . 3.000 2.260 2.232 2.279 . 0 0 "[ . 1 . 2]" 1
327 1 26 ALA H 1 27 GLY H . . 3.390 2.676 2.584 2.813 . 0 0 "[ . 1 . 2]" 1
328 1 26 ALA HA 1 29 CYS H . . 4.440 3.929 3.510 4.417 . 0 0 "[ . 1 . 2]" 1
329 1 26 ALA HA 1 29 CYS HB2 . . 4.840 3.245 2.864 3.974 . 0 0 "[ . 1 . 2]" 1
330 1 26 ALA HA 1 30 GLY H . . 4.260 3.173 2.540 3.741 . 0 0 "[ . 1 . 2]" 1
331 1 26 ALA MB 1 27 GLY H . . 3.760 2.816 2.517 3.035 . 0 0 "[ . 1 . 2]" 1
332 1 26 ALA MB 1 27 GLY HA2 . . 5.500 3.927 3.787 4.033 . 0 0 "[ . 1 . 2]" 1
333 1 26 ALA MB 1 28 TRP H . . 5.500 4.619 4.382 4.871 . 0 0 "[ . 1 . 2]" 1
334 1 26 ALA MB 1 29 CYS H . . 5.500 5.032 4.727 5.466 . 0 0 "[ . 1 . 2]" 1
335 1 26 ALA MB 1 29 CYS HB2 . . 5.240 4.771 4.459 5.315 0.075 12 0 "[ . 1 . 2]" 1
336 1 26 ALA MB 1 30 GLY H . . 5.500 4.330 3.944 4.728 . 0 0 "[ . 1 . 2]" 1
337 1 27 GLY H 1 28 TRP H . . 3.370 2.443 2.291 2.573 . 0 0 "[ . 1 . 2]" 1
338 1 27 GLY H 1 28 TRP HD1 . . 4.510 4.693 4.608 4.789 0.279 20 0 "[ . 1 . 2]" 1
339 1 27 GLY H 1 29 CYS H . . 4.910 4.098 3.791 4.542 . 0 0 "[ . 1 . 2]" 1
340 1 27 GLY HA2 1 30 GLY H . . 5.110 4.678 4.207 5.153 0.043 11 0 "[ . 1 . 2]" 1
341 1 28 TRP H 1 28 TRP QB . . 3.270 2.453 2.388 2.508 . 0 0 "[ . 1 . 2]" 1
342 1 28 TRP H 1 28 TRP HD1 . . 4.110 3.436 3.098 3.936 . 0 0 "[ . 1 . 2]" 1
343 1 28 TRP H 1 29 CYS H . . 3.180 2.414 2.062 2.742 . 0 0 "[ . 1 . 2]" 1
344 1 28 TRP HA 1 28 TRP HE3 . . 3.180 2.214 1.959 2.484 . 0 0 "[ . 1 . 2]" 1
345 1 28 TRP QB 1 28 TRP HD1 . . 3.190 2.510 2.491 2.525 . 0 0 "[ . 1 . 2]" 1
346 1 28 TRP QB 1 29 CYS H . . 3.370 2.566 2.055 2.888 . 0 0 "[ . 1 . 2]" 1
347 1 28 TRP QB 1 29 CYS HA . . 5.390 3.990 3.741 4.209 . 0 0 "[ . 1 . 2]" 1
348 1 29 CYS H 1 29 CYS HB2 . . 3.500 2.328 2.206 2.492 . 0 0 "[ . 1 . 2]" 1
349 1 29 CYS H 1 30 GLY H . . 3.330 2.798 2.594 2.997 . 0 0 "[ . 1 . 2]" 1
350 1 29 CYS H 1 30 GLY HA3 . . 5.410 5.262 4.885 5.445 0.035 6 0 "[ . 1 . 2]" 1
351 1 29 CYS HB2 1 30 GLY H . . 4.610 2.361 2.024 2.895 . 0 0 "[ . 1 . 2]" 1
352 1 29 CYS HB3 1 30 GLY H . . 4.630 3.027 2.634 3.806 . 0 0 "[ . 1 . 2]" 1
353 1 29 CYS HB3 1 30 GLY HA2 . . 4.320 4.533 4.326 4.710 0.390 8 0 "[ . 1 . 2]" 1
354 1 30 GLY H 1 31 GLY H . . 4.200 2.969 1.835 4.316 0.116 12 0 "[ . 1 . 2]" 1
355 1 31 GLY H 1 32 SER H . . 4.820 3.606 2.369 4.645 . 0 0 "[ . 1 . 2]" 1
356 1 31 GLY QA 1 32 SER QB . . 4.080 4.065 3.712 4.326 0.246 7 0 "[ . 1 . 2]" 1
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