NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587859 |
2ml7   |
19808 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ml7
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 357
_Distance_constraint_stats_list.Viol_count 321
_Distance_constraint_stats_list.Viol_total 179.032
_Distance_constraint_stats_list.Viol_max 0.253
_Distance_constraint_stats_list.Viol_rms 0.0217
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0558
_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 CYS 0.448 0.073 8 0 "[ . 1]"
1 2 LYS 1.564 0.113 10 0 "[ . 1]"
1 3 SER 0.350 0.040 9 0 "[ . 1]"
1 4 GLY 1.601 0.159 4 0 "[ . 1]"
1 5 GLY 1.464 0.159 4 0 "[ . 1]"
1 6 ALA 0.044 0.040 10 0 "[ . 1]"
1 7 TRP 1.073 0.094 6 0 "[ . 1]"
1 8 CYS 1.238 0.121 6 0 "[ . 1]"
1 9 GLY 0.190 0.028 1 0 "[ . 1]"
1 10 PHE 0.030 0.013 1 0 "[ . 1]"
1 11 ASP 0.009 0.009 9 0 "[ . 1]"
1 12 PRO 0.473 0.072 9 0 "[ . 1]"
1 13 HIS 0.959 0.253 5 0 "[ . 1]"
1 14 GLY 0.050 0.050 3 0 "[ . 1]"
1 15 CYS 1.991 0.253 5 0 "[ . 1]"
1 16 CYS 2.463 0.201 7 0 "[ . 1]"
1 17 GLY 2.697 0.201 7 0 "[ . 1]"
1 18 ASN 0.791 0.125 4 0 "[ . 1]"
1 19 CYS 0.366 0.074 6 0 "[ . 1]"
1 20 GLY 0.092 0.056 10 0 "[ . 1]"
1 21 CYS 1.429 0.121 6 0 "[ . 1]"
1 22 LEU 2.623 0.139 9 0 "[ . 1]"
1 23 VAL 2.021 0.157 6 0 "[ . 1]"
1 24 GLY 0.392 0.060 1 0 "[ . 1]"
1 25 PHE 1.567 0.157 6 0 "[ . 1]"
1 26 CYS 0.743 0.104 10 0 "[ . 1]"
1 27 TYR 1.973 0.107 9 0 "[ . 1]"
1 28 GLY 0.510 0.107 9 0 "[ . 1]"
1 29 THR 2.462 0.158 10 0 "[ . 1]"
1 30 GLY 2.735 0.174 10 0 "[ . 1]"
1 31 CYS 0.607 0.074 6 0 "[ . 1]"
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 CYS HB2 1 2 LYS H . . 4.200 2.674 2.425 3.012 . 0 0 "[ . 1]" 1
2 1 1 CYS HB2 1 15 CYS HA . . 5.500 3.506 2.974 3.654 . 0 0 "[ . 1]" 1
3 1 1 CYS HB2 1 16 CYS H . . 4.200 2.647 2.466 2.888 . 0 0 "[ . 1]" 1
4 1 1 CYS HB2 1 16 CYS HA . . 5.500 2.361 2.240 2.606 . 0 0 "[ . 1]" 1
5 1 1 CYS HB2 1 16 CYS HB2 . . 4.200 2.484 2.172 3.208 . 0 0 "[ . 1]" 1
6 1 1 CYS HB2 1 16 CYS HB3 . . 5.500 3.815 3.645 4.259 . 0 0 "[ . 1]" 1
7 1 1 CYS HB3 1 2 LYS H . . 4.200 3.791 3.557 4.091 . 0 0 "[ . 1]" 1
8 1 1 CYS HB3 1 16 CYS H . . 4.200 4.245 4.215 4.273 0.073 8 0 "[ . 1]" 1
9 1 1 CYS HB3 1 16 CYS HA . . 4.200 2.953 2.539 3.222 . 0 0 "[ . 1]" 1
10 1 1 CYS HB3 1 16 CYS HB2 . . 5.500 4.042 3.744 4.786 . 0 0 "[ . 1]" 1
11 1 1 CYS HB3 1 16 CYS HB3 . . 5.500 5.078 4.821 5.465 . 0 0 "[ . 1]" 1
12 1 2 LYS H 1 2 LYS HA . . 2.800 2.885 2.865 2.908 0.108 10 0 "[ . 1]" 1
13 1 2 LYS H 1 3 SER H . . 5.500 4.553 4.473 4.657 . 0 0 "[ . 1]" 1
14 1 2 LYS H 1 6 ALA MB . . 5.500 4.989 4.549 5.451 . 0 0 "[ . 1]" 1
15 1 2 LYS H 1 15 CYS H . . 5.500 4.989 4.308 5.505 0.005 3 0 "[ . 1]" 1
16 1 2 LYS H 1 15 CYS HA . . 3.400 2.623 2.282 2.943 . 0 0 "[ . 1]" 1
17 1 2 LYS H 1 15 CYS QB . . 5.500 4.352 3.901 4.590 . 0 0 "[ . 1]" 1
18 1 2 LYS H 1 16 CYS H . . 4.200 3.175 2.859 3.479 . 0 0 "[ . 1]" 1
19 1 2 LYS H 1 16 CYS HA . . 5.500 4.713 4.491 4.924 . 0 0 "[ . 1]" 1
20 1 2 LYS HA 1 3 SER H . . 2.800 2.478 2.137 2.737 . 0 0 "[ . 1]" 1
21 1 2 LYS HA 1 16 CYS H . . 5.500 5.052 4.582 5.525 0.025 10 0 "[ . 1]" 1
22 1 2 LYS HB2 1 3 SER H . . 4.200 3.339 2.736 4.153 . 0 0 "[ . 1]" 1
23 1 2 LYS HB2 1 6 ALA H . . 5.500 4.727 4.438 5.005 . 0 0 "[ . 1]" 1
24 1 2 LYS HB2 1 6 ALA MB . . 3.400 3.297 3.016 3.440 0.040 10 0 "[ . 1]" 1
25 1 2 LYS HB2 1 15 CYS HA . . 5.500 3.026 2.466 3.572 . 0 0 "[ . 1]" 1
26 1 2 LYS HB2 1 16 CYS H . . 5.500 3.459 3.087 3.725 . 0 0 "[ . 1]" 1
27 1 2 LYS HB3 1 3 SER H . . 5.500 2.471 1.928 3.352 . 0 0 "[ . 1]" 1
28 1 2 LYS HB3 1 6 ALA MB . . 4.200 2.070 1.726 2.517 . 0 0 "[ . 1]" 1
29 1 2 LYS HB3 1 15 CYS HA . . 5.500 4.682 4.209 5.178 . 0 0 "[ . 1]" 1
30 1 2 LYS HB3 1 15 CYS QB . . 5.500 5.081 4.124 5.613 0.113 10 0 "[ . 1]" 1
31 1 2 LYS HB3 1 16 CYS H . . 5.500 5.047 4.575 5.411 . 0 0 "[ . 1]" 1
32 1 2 LYS QD 1 8 CYS HA . . 5.500 4.161 3.805 4.463 . 0 0 "[ . 1]" 1
33 1 2 LYS QD 1 8 CYS HB3 . . 5.500 4.061 3.481 4.505 . 0 0 "[ . 1]" 1
34 1 2 LYS QE 1 10 PHE HZ . . 5.500 4.345 3.112 5.507 0.007 1 0 "[ . 1]" 1
35 1 2 LYS QE 1 15 CYS HA . . 4.200 4.179 3.980 4.215 0.015 4 0 "[ . 1]" 1
36 1 2 LYS QE 1 16 CYS H . . 5.500 5.252 4.895 5.501 0.001 10 0 "[ . 1]" 1
37 1 2 LYS HG2 1 3 SER H . . 5.500 4.909 4.645 5.302 . 0 0 "[ . 1]" 1
38 1 2 LYS HG2 1 8 CYS HA . . 5.500 5.522 5.504 5.540 0.040 9 0 "[ . 1]" 1
39 1 2 LYS HG2 1 15 CYS HA . . 5.500 2.951 2.567 3.158 . 0 0 "[ . 1]" 1
40 1 2 LYS HG2 1 16 CYS H . . 5.500 4.496 4.353 4.605 . 0 0 "[ . 1]" 1
41 1 2 LYS HG3 1 3 SER H . . 5.500 4.773 4.320 5.508 0.008 2 0 "[ . 1]" 1
42 1 2 LYS HG3 1 6 ALA MB . . 4.200 2.799 2.476 3.090 . 0 0 "[ . 1]" 1
43 1 2 LYS HG3 1 8 CYS HA . . 5.500 4.511 4.403 4.642 . 0 0 "[ . 1]" 1
44 1 2 LYS HG3 1 8 CYS HB2 . . 5.500 5.060 4.721 5.391 . 0 0 "[ . 1]" 1
45 1 2 LYS HG3 1 8 CYS HB3 . . 5.500 3.347 3.019 3.647 . 0 0 "[ . 1]" 1
46 1 2 LYS HG3 1 15 CYS HA . . 5.500 4.008 3.554 4.382 . 0 0 "[ . 1]" 1
47 1 2 LYS HG3 1 16 CYS H . . 5.500 5.490 5.377 5.511 0.011 10 0 "[ . 1]" 1
48 1 3 SER H 1 6 ALA H . . 5.500 5.035 4.632 5.502 0.002 2 0 "[ . 1]" 1
49 1 3 SER H 1 6 ALA MB . . 4.200 3.056 2.808 3.453 . 0 0 "[ . 1]" 1
50 1 3 SER H 1 16 CYS H . . 5.500 5.367 5.157 5.530 0.030 10 0 "[ . 1]" 1
51 1 3 SER HA 1 4 GLY H . . 3.400 3.107 3.001 3.398 . 0 0 "[ . 1]" 1
52 1 3 SER HA 1 4 GLY HA3 . . 5.500 4.422 4.395 4.560 . 0 0 "[ . 1]" 1
53 1 3 SER HA 1 16 CYS H . . 5.500 4.702 4.241 5.097 . 0 0 "[ . 1]" 1
54 1 3 SER HA 1 16 CYS HB2 . . 5.500 3.631 3.119 4.052 . 0 0 "[ . 1]" 1
55 1 3 SER HA 1 16 CYS HB3 . . 5.500 4.295 3.772 5.009 . 0 0 "[ . 1]" 1
56 1 3 SER HB2 1 4 GLY H . . 4.200 4.024 3.651 4.210 0.010 4 0 "[ . 1]" 1
57 1 3 SER HB2 1 4 GLY HA3 . . 5.500 5.438 5.348 5.507 0.007 4 0 "[ . 1]" 1
58 1 3 SER HB3 1 4 GLY H . . 4.200 4.166 3.614 4.240 0.040 9 0 "[ . 1]" 1
59 1 3 SER HB3 1 31 CYS HB2 . . 5.500 5.419 5.088 5.512 0.012 6 0 "[ . 1]" 1
60 1 4 GLY H 1 5 GLY H . . 5.500 4.260 4.200 4.336 . 0 0 "[ . 1]" 1
61 1 4 GLY H 1 6 ALA H . . 5.500 3.817 3.495 4.375 . 0 0 "[ . 1]" 1
62 1 4 GLY H 1 6 ALA MB . . 5.500 3.221 2.696 3.509 . 0 0 "[ . 1]" 1
63 1 4 GLY H 1 26 CYS H . . 5.500 5.424 5.235 5.524 0.024 3 0 "[ . 1]" 1
64 1 4 GLY H 1 26 CYS HB3 . . 5.500 4.073 3.495 4.566 . 0 0 "[ . 1]" 1
65 1 4 GLY H 1 31 CYS HB2 . . 4.200 3.890 3.506 4.245 0.045 6 0 "[ . 1]" 1
66 1 4 GLY H 1 31 CYS HB3 . . 5.500 4.451 3.264 5.513 0.013 2 0 "[ . 1]" 1
67 1 4 GLY HA3 1 5 GLY H . . 2.800 2.914 2.861 2.959 0.159 4 0 "[ . 1]" 1
68 1 4 GLY HA3 1 6 ALA H . . 5.500 4.438 4.344 4.835 . 0 0 "[ . 1]" 1
69 1 4 GLY HA3 1 26 CYS HB2 . . 5.500 4.163 3.580 4.490 . 0 0 "[ . 1]" 1
70 1 4 GLY HA3 1 26 CYS HB3 . . 5.500 4.280 4.075 4.515 . 0 0 "[ . 1]" 1
71 1 4 GLY HA3 1 31 CYS HB2 . . 5.500 3.268 2.465 4.146 . 0 0 "[ . 1]" 1
72 1 5 GLY H 1 6 ALA H . . 4.200 2.822 2.796 2.920 . 0 0 "[ . 1]" 1
73 1 5 GLY H 1 6 ALA MB . . 5.500 4.521 4.448 4.554 . 0 0 "[ . 1]" 1
74 1 5 GLY H 1 25 PHE HB3 . . 5.500 4.265 4.045 4.549 . 0 0 "[ . 1]" 1
75 1 5 GLY H 1 26 CYS H . . 5.500 3.595 3.284 4.000 . 0 0 "[ . 1]" 1
76 1 5 GLY H 1 26 CYS HB2 . . 4.200 2.809 2.018 3.166 . 0 0 "[ . 1]" 1
77 1 5 GLY H 1 26 CYS HB3 . . 5.500 3.448 3.045 3.739 . 0 0 "[ . 1]" 1
78 1 5 GLY H 1 27 TYR HA . . 5.500 3.935 3.617 4.163 . 0 0 "[ . 1]" 1
79 1 5 GLY HA2 1 6 ALA H . . 5.500 2.966 2.758 3.021 . 0 0 "[ . 1]" 1
80 1 5 GLY HA2 1 26 CYS HB2 . . 4.200 4.149 3.602 4.246 0.046 6 0 "[ . 1]" 1
81 1 5 GLY HA2 1 26 CYS HB3 . . 5.500 5.244 4.890 5.505 0.005 9 0 "[ . 1]" 1
82 1 5 GLY HA3 1 6 ALA H . . 5.500 3.511 3.489 3.575 . 0 0 "[ . 1]" 1
83 1 5 GLY HA3 1 25 PHE HB2 . . 5.500 5.244 4.553 5.528 0.028 1 0 "[ . 1]" 1
84 1 5 GLY HA3 1 25 PHE HB3 . . 5.500 3.949 3.754 4.272 . 0 0 "[ . 1]" 1
85 1 5 GLY HA3 1 25 PHE QD . . 5.500 5.191 4.832 5.564 0.064 6 0 "[ . 1]" 1
86 1 5 GLY HA3 1 26 CYS H . . 5.500 4.996 4.610 5.422 . 0 0 "[ . 1]" 1
87 1 5 GLY HA3 1 26 CYS HB2 . . 5.500 5.022 4.440 5.169 . 0 0 "[ . 1]" 1
88 1 6 ALA H 1 7 TRP H . . 5.500 4.528 4.444 4.581 . 0 0 "[ . 1]" 1
89 1 6 ALA H 1 25 PHE HB3 . . 5.500 3.866 3.374 4.074 . 0 0 "[ . 1]" 1
90 1 6 ALA H 1 26 CYS H . . 4.200 2.470 1.849 2.767 . 0 0 "[ . 1]" 1
91 1 6 ALA H 1 26 CYS HB2 . . 4.200 2.420 2.060 2.590 . 0 0 "[ . 1]" 1
92 1 6 ALA H 1 26 CYS HB3 . . 5.500 4.096 3.702 4.250 . 0 0 "[ . 1]" 1
93 1 6 ALA HA 1 7 TRP H . . 2.800 2.249 2.143 2.327 . 0 0 "[ . 1]" 1
94 1 6 ALA HA 1 25 PHE QD . . 5.500 3.892 3.422 4.619 . 0 0 "[ . 1]" 1
95 1 6 ALA MB 1 7 TRP H . . 3.400 2.737 2.505 3.125 . 0 0 "[ . 1]" 1
96 1 6 ALA MB 1 7 TRP HB2 . . 5.500 4.556 4.406 4.823 . 0 0 "[ . 1]" 1
97 1 6 ALA MB 1 7 TRP QB . . 5.500 4.159 4.041 4.371 . 0 0 "[ . 1]" 1
98 1 6 ALA MB 1 25 PHE QD . . 5.500 4.938 4.683 5.417 . 0 0 "[ . 1]" 1
99 1 6 ALA MB 1 26 CYS H . . 5.500 3.866 3.519 4.035 . 0 0 "[ . 1]" 1
100 1 6 ALA MB 1 26 CYS HB2 . . 5.500 3.548 2.903 3.930 . 0 0 "[ . 1]" 1
101 1 6 ALA MB 1 26 CYS HB3 . . 5.500 4.917 4.240 5.310 . 0 0 "[ . 1]" 1
102 1 7 TRP H 1 8 CYS H . . 5.500 4.604 4.591 4.624 . 0 0 "[ . 1]" 1
103 1 7 TRP H 1 25 PHE QD . . 5.500 3.827 3.537 4.015 . 0 0 "[ . 1]" 1
104 1 7 TRP H 1 25 PHE QE . . 5.500 4.849 4.415 5.320 . 0 0 "[ . 1]" 1
105 1 7 TRP HA 1 8 CYS H . . 3.400 2.157 2.142 2.173 . 0 0 "[ . 1]" 1
106 1 7 TRP HA 1 9 GLY H . . 5.500 4.638 4.190 4.883 . 0 0 "[ . 1]" 1
107 1 7 TRP HA 1 25 PHE HA . . 5.500 3.062 2.764 3.186 . 0 0 "[ . 1]" 1
108 1 7 TRP HA 1 25 PHE HB3 . . 5.500 4.833 4.062 5.148 . 0 0 "[ . 1]" 1
109 1 7 TRP HA 1 25 PHE QD . . 4.200 3.181 2.767 3.512 . 0 0 "[ . 1]" 1
110 1 7 TRP HA 1 25 PHE QE . . 5.500 4.270 3.942 4.507 . 0 0 "[ . 1]" 1
111 1 7 TRP QB 1 8 CYS HA . . 5.500 4.209 4.169 4.243 . 0 0 "[ . 1]" 1
112 1 7 TRP HB2 1 8 CYS H . . 5.500 4.408 4.376 4.465 . 0 0 "[ . 1]" 1
113 1 7 TRP HB2 1 25 PHE QD . . 5.500 3.986 3.663 4.136 . 0 0 "[ . 1]" 1
114 1 7 TRP HB2 1 25 PHE QE . . 4.200 3.959 3.579 4.246 0.046 10 0 "[ . 1]" 1
115 1 7 TRP HB3 1 8 CYS H . . 5.500 3.751 3.670 3.791 . 0 0 "[ . 1]" 1
116 1 7 TRP HB3 1 25 PHE QD . . 5.500 5.291 4.918 5.514 0.014 8 0 "[ . 1]" 1
117 1 7 TRP HB3 1 25 PHE QE . . 5.500 5.407 5.080 5.590 0.090 10 0 "[ . 1]" 1
118 1 7 TRP HD1 1 8 CYS H . . 5.500 5.167 5.070 5.231 . 0 0 "[ . 1]" 1
119 1 7 TRP HD1 1 25 PHE HA . . 5.500 5.461 5.170 5.529 0.029 3 0 "[ . 1]" 1
120 1 7 TRP HD1 1 25 PHE QD . . 5.500 3.557 2.909 4.017 . 0 0 "[ . 1]" 1
121 1 7 TRP HD1 1 25 PHE QE . . 4.200 2.215 1.929 2.735 . 0 0 "[ . 1]" 1
122 1 7 TRP HD1 1 25 PHE HZ . . 4.200 3.864 3.227 4.294 0.094 6 0 "[ . 1]" 1
123 1 7 TRP HE3 1 9 GLY H . . 5.500 4.015 3.701 4.203 . 0 0 "[ . 1]" 1
124 1 7 TRP HE3 1 9 GLY HA2 . . 5.500 4.782 4.256 5.020 . 0 0 "[ . 1]" 1
125 1 7 TRP HE3 1 9 GLY HA3 . . 5.500 3.700 3.298 3.799 . 0 0 "[ . 1]" 1
126 1 7 TRP HE3 1 10 PHE H . . 5.500 4.627 4.286 4.741 . 0 0 "[ . 1]" 1
127 1 7 TRP HE3 1 24 GLY HA2 . . 5.500 5.270 4.932 5.534 0.034 9 0 "[ . 1]" 1
128 1 7 TRP HE3 1 24 GLY HA3 . . 5.500 5.530 5.445 5.560 0.060 1 0 "[ . 1]" 1
129 1 7 TRP HH2 1 9 GLY HA2 . . 5.500 3.982 3.735 4.056 . 0 0 "[ . 1]" 1
130 1 7 TRP HH2 1 9 GLY HA3 . . 5.500 3.221 2.964 3.682 . 0 0 "[ . 1]" 1
131 1 7 TRP HZ2 1 9 GLY HA2 . . 5.500 5.475 5.179 5.528 0.028 1 0 "[ . 1]" 1
132 1 7 TRP HZ2 1 9 GLY HA3 . . 5.500 5.168 4.880 5.520 0.020 10 0 "[ . 1]" 1
133 1 8 CYS H 1 9 GLY H . . 3.400 2.548 2.193 2.761 . 0 0 "[ . 1]" 1
134 1 8 CYS H 1 9 GLY HA3 . . 5.500 4.339 4.274 4.431 . 0 0 "[ . 1]" 1
135 1 8 CYS H 1 21 CYS HB2 . . 5.500 5.281 4.861 5.552 0.052 9 0 "[ . 1]" 1
136 1 8 CYS H 1 24 GLY HA2 . . 5.500 3.411 3.285 3.553 . 0 0 "[ . 1]" 1
137 1 8 CYS H 1 24 GLY HA3 . . 5.500 4.041 3.868 4.157 . 0 0 "[ . 1]" 1
138 1 8 CYS H 1 25 PHE HA . . 4.200 4.000 3.459 4.191 . 0 0 "[ . 1]" 1
139 1 8 CYS H 1 25 PHE QD . . 5.500 5.009 4.563 5.363 . 0 0 "[ . 1]" 1
140 1 8 CYS H 1 26 CYS H . . 5.500 5.006 4.678 5.236 . 0 0 "[ . 1]" 1
141 1 8 CYS HA 1 9 GLY H . . 5.500 3.584 3.563 3.595 . 0 0 "[ . 1]" 1
142 1 8 CYS HA 1 10 PHE H . . 5.500 4.339 3.922 4.593 . 0 0 "[ . 1]" 1
143 1 8 CYS HA 1 10 PHE HZ . . 5.500 4.243 3.934 4.463 . 0 0 "[ . 1]" 1
144 1 8 CYS HB2 1 10 PHE HZ . . 5.500 5.239 4.638 5.513 0.013 1 0 "[ . 1]" 1
145 1 8 CYS HB2 1 12 PRO HA . . 4.200 3.940 3.745 4.097 . 0 0 "[ . 1]" 1
146 1 8 CYS HB2 1 14 GLY H . . 5.500 4.693 4.298 5.415 . 0 0 "[ . 1]" 1
147 1 8 CYS HB2 1 21 CYS HB2 . . 5.500 4.487 4.249 5.112 . 0 0 "[ . 1]" 1
148 1 8 CYS HB2 1 21 CYS HB3 . . 5.500 4.467 4.307 5.291 . 0 0 "[ . 1]" 1
149 1 8 CYS HB3 1 12 PRO HA . . 5.500 5.235 4.626 5.487 . 0 0 "[ . 1]" 1
150 1 8 CYS HB3 1 21 CYS HB2 . . 5.500 5.586 5.460 5.621 0.121 6 0 "[ . 1]" 1
151 1 8 CYS HB3 1 21 CYS HB3 . . 5.500 5.244 5.153 5.361 . 0 0 "[ . 1]" 1
152 1 9 GLY H 1 10 PHE H . . 5.500 3.919 3.624 4.112 . 0 0 "[ . 1]" 1
153 1 9 GLY H 1 11 ASP H . . 5.500 3.862 3.631 4.121 . 0 0 "[ . 1]" 1
154 1 9 GLY H 1 24 GLY HA3 . . 5.500 4.491 4.073 5.044 . 0 0 "[ . 1]" 1
155 1 9 GLY HA2 1 10 PHE H . . 5.500 3.559 3.530 3.592 . 0 0 "[ . 1]" 1
156 1 9 GLY HA3 1 10 PHE H . . 5.500 2.407 2.305 2.572 . 0 0 "[ . 1]" 1
157 1 9 GLY HA3 1 11 ASP H . . 5.500 4.281 4.136 4.504 . 0 0 "[ . 1]" 1
158 1 10 PHE HB2 1 11 ASP H . . 5.500 3.788 3.723 3.869 . 0 0 "[ . 1]" 1
159 1 10 PHE HB3 1 11 ASP H . . 5.500 3.979 3.917 4.074 . 0 0 "[ . 1]" 1
160 1 11 ASP H 1 12 PRO HD2 . . 5.500 4.281 4.149 4.629 . 0 0 "[ . 1]" 1
161 1 11 ASP H 1 12 PRO HD3 . . 4.200 3.643 3.440 4.209 0.009 9 0 "[ . 1]" 1
162 1 11 ASP HA 1 12 PRO HD2 . . 4.200 1.994 1.936 2.039 . 0 0 "[ . 1]" 1
163 1 11 ASP HA 1 12 PRO HD3 . . 4.200 2.765 2.348 2.885 . 0 0 "[ . 1]" 1
164 1 11 ASP HA 1 13 HIS H . . 5.500 3.130 3.062 3.442 . 0 0 "[ . 1]" 1
165 1 11 ASP HB2 1 14 GLY H . . 5.500 4.275 4.079 4.597 . 0 0 "[ . 1]" 1
166 1 11 ASP HB3 1 14 GLY H . . 5.500 2.647 2.443 3.167 . 0 0 "[ . 1]" 1
167 1 12 PRO HA 1 13 HIS H . . 5.500 3.386 3.374 3.402 . 0 0 "[ . 1]" 1
168 1 12 PRO HA 1 14 GLY H . . 5.500 4.102 3.967 4.216 . 0 0 "[ . 1]" 1
169 1 12 PRO HA 1 21 CYS HB2 . . 5.500 1.983 1.969 1.999 . 0 0 "[ . 1]" 1
170 1 12 PRO HA 1 21 CYS HB3 . . 4.200 3.482 3.275 3.586 . 0 0 "[ . 1]" 1
171 1 12 PRO HB2 1 21 CYS H . . 5.500 3.904 3.396 4.122 . 0 0 "[ . 1]" 1
172 1 12 PRO HB2 1 21 CYS HB2 . . 5.500 3.734 3.197 3.811 . 0 0 "[ . 1]" 1
173 1 12 PRO HB2 1 21 CYS HB3 . . 5.500 5.478 4.843 5.572 0.072 9 0 "[ . 1]" 1
174 1 12 PRO HB3 1 13 HIS H . . 5.500 4.444 4.428 4.458 . 0 0 "[ . 1]" 1
175 1 12 PRO HB3 1 13 HIS HD2 . . 5.500 4.984 4.421 5.408 . 0 0 "[ . 1]" 1
176 1 12 PRO HB3 1 21 CYS H . . 5.500 4.437 3.929 4.882 . 0 0 "[ . 1]" 1
177 1 12 PRO HB3 1 21 CYS HB2 . . 5.500 3.110 2.908 3.216 . 0 0 "[ . 1]" 1
178 1 12 PRO HB3 1 21 CYS HB3 . . 5.500 4.685 4.369 4.775 . 0 0 "[ . 1]" 1
179 1 12 PRO HD2 1 13 HIS H . . 5.500 2.848 2.812 2.874 . 0 0 "[ . 1]" 1
180 1 12 PRO HD2 1 13 HIS HD2 . . 5.500 4.012 2.530 5.528 0.028 2 0 "[ . 1]" 1
181 1 12 PRO HD3 1 13 HIS H . . 5.500 3.951 3.935 3.963 . 0 0 "[ . 1]" 1
182 1 12 PRO QG 1 13 HIS H . . 5.500 3.036 2.988 3.076 . 0 0 "[ . 1]" 1
183 1 13 HIS H 1 13 HIS HD2 . . 5.500 3.488 2.004 4.264 . 0 0 "[ . 1]" 1
184 1 13 HIS H 1 14 GLY H . . 3.400 2.144 2.054 2.248 . 0 0 "[ . 1]" 1
185 1 13 HIS H 1 14 GLY HA2 . . 5.500 4.395 4.269 4.507 . 0 0 "[ . 1]" 1
186 1 13 HIS H 1 14 GLY HA3 . . 5.500 4.023 3.933 4.166 . 0 0 "[ . 1]" 1
187 1 13 HIS HA 1 14 GLY H . . 5.500 3.043 3.020 3.078 . 0 0 "[ . 1]" 1
188 1 13 HIS HA 1 15 CYS H . . 5.500 5.071 3.957 5.753 0.253 5 0 "[ . 1]" 1
189 1 13 HIS HB2 1 14 GLY H . . 5.500 4.248 3.939 4.535 . 0 0 "[ . 1]" 1
190 1 13 HIS HB3 1 14 GLY H . . 5.500 4.475 4.295 4.626 . 0 0 "[ . 1]" 1
191 1 14 GLY H 1 15 CYS H . . 4.200 3.643 3.066 4.250 0.050 3 0 "[ . 1]" 1
192 1 14 GLY H 1 15 CYS QB . . 5.500 4.516 3.796 5.103 . 0 0 "[ . 1]" 1
193 1 14 GLY HA2 1 15 CYS H . . 5.500 2.779 2.142 3.501 . 0 0 "[ . 1]" 1
194 1 14 GLY HA3 1 15 CYS H . . 5.500 2.998 2.229 3.587 . 0 0 "[ . 1]" 1
195 1 15 CYS H 1 16 CYS H . . 5.500 4.515 4.373 4.661 . 0 0 "[ . 1]" 1
196 1 15 CYS HA 1 16 CYS H . . 2.800 2.482 2.216 2.707 . 0 0 "[ . 1]" 1
197 1 15 CYS QB 1 16 CYS H . . 3.400 2.375 1.982 2.835 . 0 0 "[ . 1]" 1
198 1 15 CYS QB 1 19 CYS H . . 4.200 2.940 2.592 3.273 . 0 0 "[ . 1]" 1
199 1 15 CYS QB 1 19 CYS HA . . 5.500 4.728 4.364 5.034 . 0 0 "[ . 1]" 1
200 1 15 CYS QB 1 19 CYS HB2 . . 3.400 2.660 2.031 3.155 . 0 0 "[ . 1]" 1
201 1 15 CYS QB 1 20 GLY H . . 5.500 5.221 4.860 5.556 0.056 10 0 "[ . 1]" 1
202 1 15 CYS QB 1 20 GLY HA2 . . 5.500 4.303 3.897 4.886 . 0 0 "[ . 1]" 1
203 1 15 CYS QB 1 26 CYS HA . . 5.500 4.543 4.317 4.777 . 0 0 "[ . 1]" 1
204 1 15 CYS QB 1 26 CYS HB2 . . 4.200 4.248 4.125 4.304 0.104 10 0 "[ . 1]" 1
205 1 16 CYS H 1 17 GLY H . . 5.500 2.702 2.487 3.014 . 0 0 "[ . 1]" 1
206 1 16 CYS H 1 19 CYS H . . 5.500 5.274 4.988 5.538 0.038 1 0 "[ . 1]" 1
207 1 16 CYS H 1 19 CYS HB2 . . 5.500 4.911 4.391 5.398 . 0 0 "[ . 1]" 1
208 1 16 CYS H 1 31 CYS HA . . 5.500 5.290 4.953 5.530 0.030 8 0 "[ . 1]" 1
209 1 16 CYS H 1 31 CYS HB3 . . 5.500 3.992 3.444 4.535 . 0 0 "[ . 1]" 1
210 1 16 CYS HA 1 17 GLY H . . 3.400 3.572 3.471 3.601 0.201 7 0 "[ . 1]" 1
211 1 16 CYS HB2 1 17 GLY H . . 4.200 3.209 2.917 3.630 . 0 0 "[ . 1]" 1
212 1 16 CYS HB2 1 17 GLY HA2 . . 5.500 5.410 5.280 5.547 0.047 6 0 "[ . 1]" 1
213 1 16 CYS HB2 1 17 GLY HA3 . . 5.500 5.246 4.980 5.395 . 0 0 "[ . 1]" 1
214 1 16 CYS HB2 1 31 CYS HA . . 5.500 4.624 4.039 5.010 . 0 0 "[ . 1]" 1
215 1 16 CYS HB3 1 17 GLY H . . 5.500 2.550 2.152 3.498 . 0 0 "[ . 1]" 1
216 1 16 CYS HB3 1 31 CYS HA . . 5.500 3.485 3.191 3.854 . 0 0 "[ . 1]" 1
217 1 16 CYS HB3 1 31 CYS HB3 . . 4.200 3.769 3.266 4.199 . 0 0 "[ . 1]" 1
218 1 17 GLY H 1 17 GLY HA3 . . 2.800 2.404 2.356 2.563 . 0 0 "[ . 1]" 1
219 1 17 GLY H 1 18 ASN H . . 5.500 4.288 4.128 4.353 . 0 0 "[ . 1]" 1
220 1 17 GLY H 1 19 CYS H . . 5.500 3.785 3.430 3.984 . 0 0 "[ . 1]" 1
221 1 17 GLY HA2 1 18 ASN H . . 3.400 2.869 2.793 2.989 . 0 0 "[ . 1]" 1
222 1 17 GLY HA2 1 19 CYS H . . 5.500 4.439 4.351 4.494 . 0 0 "[ . 1]" 1
223 1 17 GLY HA2 1 30 GLY H . . 5.500 5.563 5.437 5.674 0.174 10 0 "[ . 1]" 1
224 1 17 GLY HA2 1 30 GLY HA2 . . 5.500 5.472 5.144 5.547 0.047 6 0 "[ . 1]" 1
225 1 17 GLY HA3 1 18 ASN H . . 4.200 2.307 2.224 2.363 . 0 0 "[ . 1]" 1
226 1 17 GLY HA3 1 19 CYS H . . 5.500 3.736 3.634 3.809 . 0 0 "[ . 1]" 1
227 1 17 GLY HA3 1 30 GLY H . . 5.500 4.054 3.873 4.186 . 0 0 "[ . 1]" 1
228 1 18 ASN H 1 19 CYS H . . 3.400 3.297 3.167 3.378 . 0 0 "[ . 1]" 1
229 1 18 ASN H 1 19 CYS HB2 . . 5.500 5.291 5.093 5.406 . 0 0 "[ . 1]" 1
230 1 18 ASN H 1 30 GLY H . . 5.500 3.452 3.260 3.601 . 0 0 "[ . 1]" 1
231 1 18 ASN H 1 30 GLY HA2 . . 5.500 4.226 3.650 4.515 . 0 0 "[ . 1]" 1
232 1 18 ASN H 1 30 GLY HA3 . . 5.500 2.496 1.900 2.815 . 0 0 "[ . 1]" 1
233 1 18 ASN HA 1 19 CYS H . . 4.200 2.723 2.676 2.802 . 0 0 "[ . 1]" 1
234 1 18 ASN HB2 1 19 CYS H . . 5.500 4.376 4.233 4.506 . 0 0 "[ . 1]" 1
235 1 18 ASN HB2 1 29 THR H . . 5.500 3.507 2.688 4.536 . 0 0 "[ . 1]" 1
236 1 18 ASN HB3 1 19 CYS H . . 5.500 4.564 4.479 4.653 . 0 0 "[ . 1]" 1
237 1 18 ASN HB3 1 29 THR H . . 5.500 4.525 4.348 4.688 . 0 0 "[ . 1]" 1
238 1 18 ASN HB3 1 29 THR HB . . 5.500 5.565 5.514 5.625 0.125 4 0 "[ . 1]" 1
239 1 18 ASN HD22 1 31 CYS H . . 5.500 5.252 4.401 5.544 0.044 6 0 "[ . 1]" 1
240 1 19 CYS H 1 20 GLY H . . 5.500 4.515 4.413 4.612 . 0 0 "[ . 1]" 1
241 1 19 CYS H 1 26 CYS HB3 . . 5.500 4.793 4.577 4.986 . 0 0 "[ . 1]" 1
242 1 19 CYS H 1 30 GLY H . . 5.500 4.903 4.622 5.065 . 0 0 "[ . 1]" 1
243 1 19 CYS H 1 31 CYS H . . 5.500 4.343 3.672 5.564 0.064 8 0 "[ . 1]" 1
244 1 19 CYS H 1 31 CYS HB2 . . 5.500 5.449 5.332 5.524 0.024 4 0 "[ . 1]" 1
245 1 19 CYS H 1 31 CYS HB3 . . 5.500 4.332 3.724 5.574 0.074 6 0 "[ . 1]" 1
246 1 19 CYS HA 1 20 GLY H . . 3.400 2.202 2.139 2.303 . 0 0 "[ . 1]" 1
247 1 19 CYS HA 1 27 TYR H . . 5.500 3.591 3.163 3.945 . 0 0 "[ . 1]" 1
248 1 19 CYS HA 1 28 GLY HA2 . . 5.500 2.914 2.784 3.225 . 0 0 "[ . 1]" 1
249 1 19 CYS HA 1 29 THR H . . 5.500 3.839 3.504 3.979 . 0 0 "[ . 1]" 1
250 1 19 CYS HB2 1 20 GLY H . . 5.500 3.991 3.650 4.327 . 0 0 "[ . 1]" 1
251 1 19 CYS HB2 1 26 CYS HB2 . . 5.500 3.997 3.750 4.360 . 0 0 "[ . 1]" 1
252 1 19 CYS HB2 1 26 CYS HB3 . . 5.500 2.262 1.987 2.657 . 0 0 "[ . 1]" 1
253 1 19 CYS HB2 1 27 TYR H . . 5.500 3.882 3.660 3.993 . 0 0 "[ . 1]" 1
254 1 19 CYS HB2 1 31 CYS HB3 . . 5.500 3.743 3.087 4.683 . 0 0 "[ . 1]" 1
255 1 19 CYS HB3 1 20 GLY H . . 4.200 3.088 2.706 3.451 . 0 0 "[ . 1]" 1
256 1 19 CYS HB3 1 20 GLY HA2 . . 5.500 4.722 4.406 4.997 . 0 0 "[ . 1]" 1
257 1 19 CYS HB3 1 20 GLY HA3 . . 5.500 5.197 5.021 5.459 . 0 0 "[ . 1]" 1
258 1 19 CYS HB3 1 26 CYS HA . . 5.500 3.342 2.735 3.790 . 0 0 "[ . 1]" 1
259 1 19 CYS HB3 1 26 CYS HB2 . . 5.500 4.073 3.555 4.403 . 0 0 "[ . 1]" 1
260 1 19 CYS HB3 1 27 TYR H . . 4.200 2.580 2.284 2.868 . 0 0 "[ . 1]" 1
261 1 19 CYS HB3 1 28 GLY HA2 . . 5.500 4.427 4.049 5.164 . 0 0 "[ . 1]" 1
262 1 19 CYS HB3 1 31 CYS HB2 . . 5.500 5.147 4.176 5.539 0.039 3 0 "[ . 1]" 1
263 1 19 CYS HB3 1 31 CYS HB3 . . 5.500 4.863 4.436 5.502 0.002 6 0 "[ . 1]" 1
264 1 20 GLY H 1 21 CYS H . . 5.500 4.545 4.501 4.598 . 0 0 "[ . 1]" 1
265 1 20 GLY H 1 26 CYS HA . . 5.500 3.871 3.606 4.273 . 0 0 "[ . 1]" 1
266 1 20 GLY H 1 27 TYR H . . 5.500 2.391 1.866 2.902 . 0 0 "[ . 1]" 1
267 1 20 GLY H 1 27 TYR HA . . 5.500 4.344 3.918 4.678 . 0 0 "[ . 1]" 1
268 1 20 GLY H 1 27 TYR HB3 . . 5.500 4.223 3.801 4.651 . 0 0 "[ . 1]" 1
269 1 20 GLY H 1 27 TYR QD . . 5.500 3.957 3.720 4.484 . 0 0 "[ . 1]" 1
270 1 20 GLY HA2 1 21 CYS H . . 4.200 2.301 2.245 2.367 . 0 0 "[ . 1]" 1
271 1 20 GLY HA3 1 21 CYS H . . 4.200 2.876 2.787 2.957 . 0 0 "[ . 1]" 1
272 1 21 CYS H 1 22 LEU H . . 5.500 3.652 3.513 3.775 . 0 0 "[ . 1]" 1
273 1 21 CYS HA 1 22 LEU H . . 4.200 2.506 2.433 2.587 . 0 0 "[ . 1]" 1
274 1 21 CYS HA 1 26 CYS HA . . 5.500 2.920 2.515 3.303 . 0 0 "[ . 1]" 1
275 1 21 CYS HA 1 27 TYR H . . 5.500 3.720 3.495 3.993 . 0 0 "[ . 1]" 1
276 1 21 CYS HB2 1 24 GLY HA3 . . 5.500 5.215 5.057 5.342 . 0 0 "[ . 1]" 1
277 1 21 CYS HB3 1 22 LEU H . . 5.500 4.364 4.299 4.418 . 0 0 "[ . 1]" 1
278 1 22 LEU H 1 23 VAL H . . 5.500 2.806 2.778 2.879 . 0 0 "[ . 1]" 1
279 1 22 LEU H 1 25 PHE H . . 5.500 4.471 3.992 4.880 . 0 0 "[ . 1]" 1
280 1 22 LEU H 1 26 CYS HA . . 5.500 4.397 4.046 4.860 . 0 0 "[ . 1]" 1
281 1 22 LEU H 1 27 TYR H . . 5.500 3.863 3.519 4.257 . 0 0 "[ . 1]" 1
282 1 22 LEU H 1 27 TYR HB2 . . 5.500 5.451 5.027 5.577 0.077 3 0 "[ . 1]" 1
283 1 22 LEU H 1 27 TYR QD . . 5.500 3.172 3.113 3.242 . 0 0 "[ . 1]" 1
284 1 22 LEU HA 1 23 VAL H . . 3.400 3.515 3.498 3.539 0.139 9 0 "[ . 1]" 1
285 1 22 LEU HA 1 23 VAL HA . . 5.500 4.539 4.533 4.548 . 0 0 "[ . 1]" 1
286 1 22 LEU HA 1 27 TYR QD . . 5.500 4.811 4.639 4.885 . 0 0 "[ . 1]" 1
287 1 22 LEU HA 1 27 TYR QE . . 5.500 5.572 5.558 5.599 0.099 6 0 "[ . 1]" 1
288 1 22 LEU QB 1 23 VAL H . . 5.500 3.527 3.474 3.566 . 0 0 "[ . 1]" 1
289 1 22 LEU QB 1 27 TYR HB2 . . 5.500 5.452 5.181 5.539 0.039 7 0 "[ . 1]" 1
290 1 22 LEU QB 1 27 TYR HB3 . . 5.500 4.079 3.903 4.183 . 0 0 "[ . 1]" 1
291 1 22 LEU QB 1 27 TYR QD . . 5.500 2.425 2.318 2.611 . 0 0 "[ . 1]" 1
292 1 22 LEU MD1 1 23 VAL H . . 4.200 4.005 3.189 4.180 . 0 0 "[ . 1]" 1
293 1 22 LEU MD1 1 27 TYR HB2 . . 5.500 4.517 4.164 5.584 0.084 8 0 "[ . 1]" 1
294 1 22 LEU MD1 1 27 TYR HB3 . . 5.500 3.875 3.510 4.808 . 0 0 "[ . 1]" 1
295 1 22 LEU MD1 1 27 TYR QD . . 4.200 2.716 2.190 4.293 0.093 8 0 "[ . 1]" 1
296 1 22 LEU MD1 1 27 TYR QE . . 5.500 2.891 2.353 4.750 . 0 0 "[ . 1]" 1
297 1 22 LEU MD2 1 23 VAL H . . 5.500 2.035 1.780 3.612 . 0 0 "[ . 1]" 1
298 1 22 LEU MD2 1 27 TYR HB2 . . 5.500 3.195 2.870 3.426 . 0 0 "[ . 1]" 1
299 1 22 LEU MD2 1 27 TYR HB3 . . 5.500 2.089 1.948 2.319 . 0 0 "[ . 1]" 1
300 1 22 LEU MD2 1 27 TYR QD . . 4.200 1.892 1.756 2.058 . 0 0 "[ . 1]" 1
301 1 22 LEU MD2 1 27 TYR QE . . 5.500 3.672 2.935 3.841 . 0 0 "[ . 1]" 1
302 1 22 LEU HG 1 23 VAL H . . 5.500 2.557 1.979 2.738 . 0 0 "[ . 1]" 1
303 1 22 LEU HG 1 23 VAL MG1 . . 5.500 2.664 2.093 4.192 . 0 0 "[ . 1]" 1
304 1 22 LEU HG 1 23 VAL MG2 . . 5.500 3.488 1.901 4.679 . 0 0 "[ . 1]" 1
305 1 22 LEU HG 1 27 TYR HB3 . . 5.500 4.884 4.131 5.285 . 0 0 "[ . 1]" 1
306 1 22 LEU HG 1 27 TYR QD . . 5.500 4.284 4.028 4.591 . 0 0 "[ . 1]" 1
307 1 22 LEU HG 1 27 TYR QE . . 5.500 5.378 5.113 5.592 0.092 8 0 "[ . 1]" 1
308 1 23 VAL H 1 24 GLY H . . 4.200 2.060 1.901 2.199 . 0 0 "[ . 1]" 1
309 1 23 VAL H 1 25 PHE H . . 5.500 2.713 2.531 3.008 . 0 0 "[ . 1]" 1
310 1 23 VAL HA 1 24 GLY H . . 4.200 3.046 2.935 3.201 . 0 0 "[ . 1]" 1
311 1 23 VAL HB 1 24 GLY H . . 5.500 4.404 3.736 4.575 . 0 0 "[ . 1]" 1
312 1 23 VAL HB 1 25 PHE QD . . 5.500 4.450 2.439 5.079 . 0 0 "[ . 1]" 1
313 1 23 VAL MG1 1 25 PHE QD . . 5.500 2.744 1.909 4.696 . 0 0 "[ . 1]" 1
314 1 23 VAL MG1 1 25 PHE QE . . 5.500 2.992 2.080 4.241 . 0 0 "[ . 1]" 1
315 1 23 VAL MG1 1 25 PHE HZ . . 5.500 4.713 3.420 5.657 0.157 6 0 "[ . 1]" 1
316 1 23 VAL MG2 1 25 PHE H . . 5.500 4.082 2.453 4.655 . 0 0 "[ . 1]" 1
317 1 23 VAL MG2 1 25 PHE QD . . 4.200 3.688 1.900 4.281 0.081 8 0 "[ . 1]" 1
318 1 23 VAL MG2 1 25 PHE QE . . 5.500 3.485 2.087 4.022 . 0 0 "[ . 1]" 1
319 1 23 VAL MG2 1 25 PHE HZ . . 5.500 5.173 3.973 5.584 0.084 9 0 "[ . 1]" 1
320 1 24 GLY HA2 1 25 PHE H . . 5.500 3.443 3.237 3.553 . 0 0 "[ . 1]" 1
321 1 24 GLY HA2 1 25 PHE QD . . 5.500 5.257 4.993 5.397 . 0 0 "[ . 1]" 1
322 1 24 GLY HA3 1 25 PHE H . . 5.500 3.074 2.861 3.343 . 0 0 "[ . 1]" 1
323 1 24 GLY HA3 1 25 PHE QD . . 5.500 4.343 4.128 4.436 . 0 0 "[ . 1]" 1
324 1 25 PHE H 1 26 CYS H . . 5.500 4.469 4.363 4.530 . 0 0 "[ . 1]" 1
325 1 25 PHE HA 1 25 PHE QD . . 4.200 2.700 2.502 3.078 . 0 0 "[ . 1]" 1
326 1 25 PHE HA 1 26 CYS H . . 2.800 2.152 2.130 2.169 . 0 0 "[ . 1]" 1
327 1 25 PHE HB2 1 26 CYS H . . 5.500 3.986 3.790 4.133 . 0 0 "[ . 1]" 1
328 1 25 PHE HB3 1 26 CYS H . . 4.200 3.247 3.109 3.382 . 0 0 "[ . 1]" 1
329 1 25 PHE QD 1 26 CYS H . . 5.500 4.330 4.072 4.652 . 0 0 "[ . 1]" 1
330 1 26 CYS H 1 27 TYR H . . 5.500 4.511 4.347 4.608 . 0 0 "[ . 1]" 1
331 1 26 CYS HA 1 27 TYR H . . 3.400 2.145 2.135 2.171 . 0 0 "[ . 1]" 1
332 1 26 CYS HA 1 27 TYR HB3 . . 5.500 4.184 4.077 4.321 . 0 0 "[ . 1]" 1
333 1 26 CYS HB2 1 27 TYR H . . 5.500 4.438 4.303 4.595 . 0 0 "[ . 1]" 1
334 1 26 CYS HB3 1 27 TYR H . . 5.500 3.514 3.280 3.845 . 0 0 "[ . 1]" 1
335 1 27 TYR H 1 28 GLY H . . 5.500 4.144 3.959 4.295 . 0 0 "[ . 1]" 1
336 1 27 TYR HA 1 28 GLY H . . 3.400 2.138 2.133 2.145 . 0 0 "[ . 1]" 1
337 1 27 TYR HA 1 28 GLY HA3 . . 5.500 4.402 4.387 4.425 . 0 0 "[ . 1]" 1
338 1 27 TYR HB2 1 28 GLY H . . 5.500 3.924 3.844 4.116 . 0 0 "[ . 1]" 1
339 1 27 TYR HB3 1 28 GLY H . . 5.500 4.577 4.566 4.601 . 0 0 "[ . 1]" 1
340 1 27 TYR QD 1 28 GLY H . . 5.500 3.278 3.149 3.354 . 0 0 "[ . 1]" 1
341 1 27 TYR QD 1 28 GLY HA3 . . 5.500 4.871 4.852 4.896 . 0 0 "[ . 1]" 1
342 1 27 TYR QE 1 28 GLY H . . 5.500 4.904 4.760 5.010 . 0 0 "[ . 1]" 1
343 1 27 TYR QE 1 28 GLY HA3 . . 5.500 5.550 5.532 5.607 0.107 9 0 "[ . 1]" 1
344 1 28 GLY H 1 29 THR H . . 5.500 3.955 3.817 4.074 . 0 0 "[ . 1]" 1
345 1 28 GLY HA2 1 29 THR H . . 3.400 3.152 3.064 3.241 . 0 0 "[ . 1]" 1
346 1 28 GLY HA3 1 29 THR H . . 4.200 2.153 2.132 2.184 . 0 0 "[ . 1]" 1
347 1 28 GLY HA3 1 29 THR HA . . 5.500 4.378 4.363 4.394 . 0 0 "[ . 1]" 1
348 1 28 GLY HA3 1 29 THR MG . . 5.500 5.476 5.446 5.507 0.007 6 0 "[ . 1]" 1
349 1 28 GLY HA3 1 30 GLY H . . 5.500 3.562 3.528 3.617 . 0 0 "[ . 1]" 1
350 1 29 THR H 1 30 GLY H . . 4.200 2.162 2.114 2.298 . 0 0 "[ . 1]" 1
351 1 29 THR HA 1 30 GLY H . . 2.800 2.933 2.860 2.958 0.158 10 0 "[ . 1]" 1
352 1 29 THR HA 1 31 CYS H . . 5.500 4.791 3.794 5.252 . 0 0 "[ . 1]" 1
353 1 29 THR HB 1 30 GLY H . . 5.500 4.127 4.102 4.198 . 0 0 "[ . 1]" 1
354 1 29 THR MG 1 30 GLY H . . 4.200 4.247 4.210 4.260 0.060 10 0 "[ . 1]" 1
355 1 30 GLY H 1 31 CYS H . . 3.400 2.119 1.839 2.416 . 0 0 "[ . 1]" 1
356 1 30 GLY HA2 1 31 CYS H . . 5.500 3.493 3.125 3.591 . 0 0 "[ . 1]" 1
357 1 30 GLY HA3 1 31 CYS H . . 5.500 2.802 2.512 3.429 . 0 0 "[ . 1]" 1
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