NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
513690 |
2laj   |
17529 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2laj
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 358
_Distance_constraint_stats_list.Viol_count 984
_Distance_constraint_stats_list.Viol_total 492.427
_Distance_constraint_stats_list.Viol_max 0.148
_Distance_constraint_stats_list.Viol_rms 0.0185
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.0334
_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 5 GLN 0.266 0.041 8 0 "[ . 1 .]"
1 6 SER 0.266 0.041 8 0 "[ . 1 .]"
1 7 PHE 3.457 0.108 2 0 "[ . 1 .]"
1 8 LEU 3.212 0.108 2 0 "[ . 1 .]"
1 9 PRO 5.023 0.128 2 0 "[ . 1 .]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 11 GLY 1.641 0.095 6 0 "[ . 1 .]"
1 12 TRP 10.309 0.128 2 0 "[ . 1 .]"
1 13 GLU 0.950 0.038 2 0 "[ . 1 .]"
1 14 MET 0.470 0.034 7 0 "[ . 1 .]"
1 15 ARG 0.139 0.026 12 0 "[ . 1 .]"
1 16 ILE 3.148 0.092 11 0 "[ . 1 .]"
1 17 ALA 0.956 0.067 7 0 "[ . 1 .]"
1 18 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 19 ASN 0.721 0.062 14 0 "[ . 1 .]"
1 20 GLY 0.377 0.031 11 0 "[ . 1 .]"
1 21 ARG 1.725 0.062 14 0 "[ . 1 .]"
1 22 PRO 2.224 0.092 11 0 "[ . 1 .]"
1 23 PHE 3.319 0.067 7 0 "[ . 1 .]"
1 24 PHE 2.030 0.055 2 0 "[ . 1 .]"
1 25 TYR 1.120 0.058 7 0 "[ . 1 .]"
1 26 ASP 2.007 0.076 2 0 "[ . 1 .]"
1 27 HIS 0.653 0.030 12 0 "[ . 1 .]"
1 28 ASN 0.056 0.013 3 0 "[ . 1 .]"
1 29 THR 0.000 0.000 9 0 "[ . 1 .]"
1 30 LYS 0.198 0.024 10 0 "[ . 1 .]"
1 31 THR 0.005 0.005 6 0 "[ . 1 .]"
1 32 THR 0.250 0.023 5 0 "[ . 1 .]"
1 33 THR 0.265 0.026 10 0 "[ . 1 .]"
1 34 TRP 1.060 0.057 8 0 "[ . 1 .]"
1 35 GLU 0.008 0.007 14 0 "[ . 1 .]"
1 36 ASP 0.158 0.021 8 0 "[ . 1 .]"
1 37 PRO 1.687 0.077 4 0 "[ . 1 .]"
1 38 ARG 3.290 0.119 9 0 "[ . 1 .]"
1 39 LEU 2.695 0.119 9 0 "[ . 1 .]"
1 40 LYS 0.521 0.033 15 0 "[ . 1 .]"
1 41 PHE 4.927 0.148 13 0 "[ . 1 .]"
1 42 PRO 3.346 0.148 13 0 "[ . 1 .]"
1 43 VAL 1.820 0.086 9 0 "[ . 1 .]"
1 44 HIS 1.357 0.086 9 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 5 GLN HA 1 6 SER H 2.067 . 2.567 2.411 2.099 2.589 0.022 15 0 "[ . 1 .]" 1
2 1 5 GLN HB2 1 6 SER H 2.724 . 3.665 3.330 2.517 3.706 0.041 8 0 "[ . 1 .]" 1
3 1 5 GLN HB3 1 6 SER H 2.886 . 3.952 2.853 1.820 3.973 0.021 6 0 "[ . 1 .]" 1
4 1 5 GLN HG2 1 6 SER H 3.260 . 4.613 4.205 3.178 4.639 0.026 10 0 "[ . 1 .]" 1
5 1 6 SER H 1 7 PHE H 3.798 2.030 5.566 2.507 2.162 2.818 . 0 0 "[ . 1 .]" 1
6 1 6 SER HA 1 7 PHE H 3.627 . 5.262 3.483 3.396 3.568 . 0 0 "[ . 1 .]" 1
7 1 6 SER HA 1 8 LEU H 3.457 . 4.962 3.768 3.395 4.146 . 0 0 "[ . 1 .]" 1
8 1 6 SER HB2 1 7 PHE H 2.932 . 4.034 3.134 1.834 4.001 . 0 0 "[ . 1 .]" 1
9 1 6 SER HB2 1 7 PHE QE 4.023 2.082 5.964 3.865 2.594 5.125 . 0 0 "[ . 1 .]" 1
10 1 6 SER HB3 1 7 PHE H 3.181 . 4.474 3.953 2.912 4.282 . 0 0 "[ . 1 .]" 1
11 1 7 PHE H 1 8 LEU H 4.124 2.105 6.142 2.092 2.079 2.125 0.026 6 0 "[ . 1 .]" 1
12 1 7 PHE HA 1 8 LEU H 3.146 2.168 4.412 3.447 3.377 3.502 . 0 0 "[ . 1 .]" 1
13 1 7 PHE HB2 1 8 LEU H 3.634 . 5.276 3.057 2.867 3.309 . 0 0 "[ . 1 .]" 1
14 1 7 PHE HB3 1 8 LEU H 3.680 2.003 5.358 4.230 4.103 4.380 . 0 0 "[ . 1 .]" 1
15 1 7 PHE QD 1 8 LEU HB3 3.602 . 5.220 2.907 2.342 3.189 . 0 0 "[ . 1 .]" 1
16 1 7 PHE QD 1 8 LEU MD1 3.763 2.022 5.504 2.004 1.993 2.015 0.029 8 0 "[ . 1 .]" 1
17 1 7 PHE QD 1 8 LEU MD2 3.753 2.020 5.485 2.707 2.517 3.727 . 0 0 "[ . 1 .]" 1
18 1 7 PHE QD 1 14 MET HA 3.757 2.021 5.492 5.511 5.497 5.526 0.034 7 0 "[ . 1 .]" 1
19 1 7 PHE QD 1 14 MET HB2 3.608 . 5.229 3.595 3.302 3.757 . 0 0 "[ . 1 .]" 1
20 1 7 PHE QD 1 14 MET HB3 3.504 . 5.045 4.800 4.272 5.051 0.006 6 0 "[ . 1 .]" 1
21 1 7 PHE QD 1 14 MET HG2 3.593 . 5.204 4.697 4.381 5.221 0.017 9 0 "[ . 1 .]" 1
22 1 7 PHE QD 1 14 MET HG3 3.253 . 4.602 3.582 3.229 3.845 . 0 0 "[ . 1 .]" 1
23 1 7 PHE QD 1 24 PHE HA 3.991 2.075 5.907 5.946 5.937 5.962 0.055 2 0 "[ . 1 .]" 1
24 1 7 PHE QD 1 24 PHE HB3 3.943 2.064 5.823 5.402 5.150 5.701 . 0 0 "[ . 1 .]" 1
25 1 7 PHE QD 1 38 ARG HD2 3.565 . 5.153 5.149 4.991 5.169 0.016 11 0 "[ . 1 .]" 1
26 1 7 PHE QD 1 38 ARG HD3 3.580 . 5.180 3.747 3.466 4.029 . 0 0 "[ . 1 .]" 1
27 1 7 PHE QE 1 8 LEU MD1 3.633 . 5.274 3.203 2.446 3.300 . 0 0 "[ . 1 .]" 1
28 1 7 PHE QE 1 14 MET HB3 3.478 . 5.000 2.582 1.980 2.917 . 0 0 "[ . 1 .]" 1
29 1 7 PHE QE 1 14 MET ME 4.230 2.130 6.331 3.588 2.845 3.878 . 0 0 "[ . 1 .]" 1
30 1 7 PHE HZ 1 8 LEU HB3 3.316 . 4.713 4.807 4.794 4.821 0.108 2 0 "[ . 1 .]" 1
31 1 7 PHE HZ 1 8 LEU MD1 3.766 2.023 5.186 5.172 4.439 5.240 0.054 7 0 "[ . 1 .]" 1
32 1 7 PHE HZ 1 14 MET HB2 3.510 . 5.056 3.043 2.764 3.530 . 0 0 "[ . 1 .]" 1
33 1 7 PHE HZ 1 14 MET HB3 3.375 . 4.817 2.540 2.199 3.242 . 0 0 "[ . 1 .]" 1
34 1 7 PHE HZ 1 14 MET ME 3.635 . 5.278 3.462 2.233 4.297 . 0 0 "[ . 1 .]" 1
35 1 7 PHE HZ 1 14 MET HG2 3.472 . 4.990 4.271 3.823 4.901 . 0 0 "[ . 1 .]" 1
36 1 7 PHE HZ 1 14 MET HG3 2.978 . 4.115 2.952 2.162 4.119 0.004 9 0 "[ . 1 .]" 1
37 1 8 LEU HA 1 9 PRO HD2 3.311 . 4.704 2.832 2.383 2.961 . 0 0 "[ . 1 .]" 1
38 1 8 LEU HA 1 9 PRO HD3 3.309 . 4.700 1.944 1.907 2.178 0.010 14 0 "[ . 1 .]" 1
39 1 8 LEU HB2 1 24 PHE QD 3.551 . 5.128 4.810 4.275 5.137 0.009 1 0 "[ . 1 .]" 1
40 1 8 LEU HB3 1 24 PHE QD 3.909 2.056 5.762 5.311 4.704 5.664 . 0 0 "[ . 1 .]" 1
41 1 8 LEU MD1 1 9 PRO HD2 4.140 2.109 6.171 2.705 2.513 3.306 . 0 0 "[ . 1 .]" 1
42 1 8 LEU MD1 1 12 TRP H 4.394 2.168 6.621 6.225 5.843 6.351 . 0 0 "[ . 1 .]" 1
43 1 8 LEU MD1 1 12 TRP HD1 3.948 2.065 5.831 4.924 4.777 5.130 . 0 0 "[ . 1 .]" 1
44 1 8 LEU MD1 1 12 TRP HE3 3.946 2.064 5.827 4.126 3.837 4.434 . 0 0 "[ . 1 .]" 1
45 1 8 LEU MD1 1 12 TRP HZ3 3.985 2.073 5.896 5.243 4.942 5.578 . 0 0 "[ . 1 .]" 1
46 1 8 LEU MD1 1 14 MET H 3.787 2.028 5.547 5.431 4.135 5.566 0.019 13 0 "[ . 1 .]" 1
47 1 8 LEU MD1 1 24 PHE QD 3.633 . 5.274 2.551 2.017 2.925 . 0 0 "[ . 1 .]" 1
48 1 8 LEU MD2 1 12 TRP H 4.203 2.124 6.283 4.290 3.817 4.373 . 0 0 "[ . 1 .]" 1
49 1 8 LEU MD2 1 12 TRP HE1 4.385 2.166 6.605 5.514 4.460 5.761 . 0 0 "[ . 1 .]" 1
50 1 8 LEU MD2 1 12 TRP HE3 4.205 2.124 6.286 3.074 2.948 3.635 . 0 0 "[ . 1 .]" 1
51 1 8 LEU MD2 1 12 TRP HH2 4.165 2.115 6.214 6.252 6.242 6.262 0.048 2 0 "[ . 1 .]" 1
52 1 8 LEU MD2 1 12 TRP HZ3 3.949 2.065 5.833 4.957 4.831 5.423 . 0 0 "[ . 1 .]" 1
53 1 8 LEU MD2 1 14 MET H 4.390 2.167 6.614 3.371 3.076 4.198 . 0 0 "[ . 1 .]" 1
54 1 8 LEU MD2 1 24 PHE QD 3.695 2.007 5.384 2.697 2.004 4.211 0.002 15 0 "[ . 1 .]" 1
55 1 9 PRO HA 1 10 PRO HD2 3.089 . 4.311 3.172 2.709 3.406 . 0 0 "[ . 1 .]" 1
56 1 9 PRO HA 1 10 PRO HD3 3.230 . 4.560 2.081 1.913 2.401 . 0 0 "[ . 1 .]" 1
57 1 9 PRO HB2 1 12 TRP HD1 2.835 . 3.861 1.719 1.710 1.730 0.098 9 0 "[ . 1 .]" 1
58 1 9 PRO HB2 1 12 TRP HE1 3.781 2.026 5.535 1.966 1.955 2.005 0.071 4 0 "[ . 1 .]" 1
59 1 9 PRO HB3 1 12 TRP HD1 2.423 . 3.132 3.232 3.212 3.261 0.128 2 0 "[ . 1 .]" 1
60 1 9 PRO HB3 1 12 TRP HE1 3.567 . 5.156 3.132 3.083 3.186 . 0 0 "[ . 1 .]" 1
61 1 9 PRO HB3 1 12 TRP HZ2 3.646 . 5.297 5.378 5.355 5.393 0.097 9 0 "[ . 1 .]" 1
62 1 9 PRO HD2 1 12 TRP HE1 4.116 2.104 6.128 3.921 3.622 4.666 . 0 0 "[ . 1 .]" 1
63 1 9 PRO HG2 1 12 TRP HD1 3.004 . 4.161 2.983 2.515 3.197 . 0 0 "[ . 1 .]" 1
64 1 9 PRO HG2 1 12 TRP HE1 3.892 2.052 5.732 2.331 2.047 2.627 0.005 1 0 "[ . 1 .]" 1
65 1 9 PRO HG3 1 12 TRP HD1 2.966 . 4.094 4.020 3.829 4.107 0.013 9 0 "[ . 1 .]" 1
66 1 9 PRO HG3 1 12 TRP HE1 3.613 . 5.239 3.689 3.173 4.016 . 0 0 "[ . 1 .]" 1
67 1 10 PRO HA 1 11 GLY H 2.745 . 3.702 2.990 2.908 3.080 . 0 0 "[ . 1 .]" 1
68 1 10 PRO HB2 1 11 GLY H 3.425 . 4.907 4.157 4.036 4.329 . 0 0 "[ . 1 .]" 1
69 1 10 PRO HB3 1 11 GLY H 3.866 2.046 5.687 4.675 4.665 4.684 . 0 0 "[ . 1 .]" 1
70 1 10 PRO HG2 1 11 GLY H 3.714 2.011 5.418 4.972 4.145 5.286 . 0 0 "[ . 1 .]" 1
71 1 10 PRO HG3 1 11 GLY H 4.120 2.105 6.136 5.124 5.045 5.271 . 0 0 "[ . 1 .]" 1
72 1 11 GLY H 1 12 TRP H 3.345 . 4.764 2.269 2.141 2.402 . 0 0 "[ . 1 .]" 1
73 1 11 GLY H 1 13 GLU H 3.948 2.065 5.831 5.851 5.845 5.858 0.027 3 0 "[ . 1 .]" 1
74 1 11 GLY HA2 1 12 TRP H 3.578 . 5.177 3.224 3.176 3.247 . 0 0 "[ . 1 .]" 1
75 1 11 GLY HA3 1 12 TRP H 3.436 . 4.925 3.441 3.402 3.479 . 0 0 "[ . 1 .]" 1
76 1 11 GLY HA3 1 12 TRP HZ3 3.970 2.070 5.869 5.959 5.952 5.964 0.095 6 0 "[ . 1 .]" 1
77 1 12 TRP H 1 13 GLU H 3.740 2.017 5.464 4.286 4.166 4.367 . 0 0 "[ . 1 .]" 1
78 1 12 TRP HA 1 13 GLU H 2.938 . 4.044 1.954 1.871 2.039 . 0 0 "[ . 1 .]" 1
79 1 12 TRP HA 1 26 ASP HA 3.535 . 4.505 2.789 2.714 2.875 . 0 0 "[ . 1 .]" 1
80 1 12 TRP HA 1 27 HIS H 3.458 . 4.963 4.034 3.885 4.247 . 0 0 "[ . 1 .]" 1
81 1 12 TRP HA 1 27 HIS HE1 3.513 . 5.061 3.063 2.826 3.352 . 0 0 "[ . 1 .]" 1
82 1 12 TRP HB2 1 13 GLU H 3.739 2.017 5.461 4.008 3.753 4.226 . 0 0 "[ . 1 .]" 1
83 1 12 TRP HB3 1 13 GLU H 3.513 . 5.061 2.977 2.636 3.338 . 0 0 "[ . 1 .]" 1
84 1 12 TRP HD1 1 26 ASP HA 3.445 . 4.942 4.997 4.985 5.017 0.075 7 0 "[ . 1 .]" 1
85 1 12 TRP HD1 1 37 PRO HB3 4.093 2.098 6.088 5.563 5.174 6.088 . 0 0 "[ . 1 .]" 1
86 1 12 TRP HD1 1 38 ARG HG2 3.830 2.038 5.623 5.667 5.653 5.680 0.057 2 0 "[ . 1 .]" 1
87 1 12 TRP HD1 1 43 VAL MG1 3.874 2.048 5.699 5.730 5.710 5.746 0.047 7 0 "[ . 1 .]" 1
88 1 12 TRP HE1 1 28 ASN HD21 4.835 2.270 7.401 6.579 5.098 7.414 0.013 3 0 "[ . 1 .]" 1
89 1 12 TRP HE1 1 28 ASN HD22 4.923 2.290 7.557 6.218 5.355 7.517 . 0 0 "[ . 1 .]" 1
90 1 12 TRP HE3 1 13 GLU H 4.077 2.095 6.059 3.100 3.011 3.224 . 0 0 "[ . 1 .]" 1
91 1 12 TRP HE3 1 24 PHE HB2 3.375 . 4.756 4.093 3.947 4.307 . 0 0 "[ . 1 .]" 1
92 1 12 TRP HE3 1 25 TYR H 3.910 2.056 5.764 2.841 2.721 3.045 . 0 0 "[ . 1 .]" 1
93 1 12 TRP HE3 1 26 ASP HB3 3.668 2.000 5.336 5.247 5.079 5.341 0.005 8 0 "[ . 1 .]" 1
94 1 12 TRP HE3 1 33 THR MG 3.157 . 4.431 4.226 3.969 4.447 0.015 14 0 "[ . 1 .]" 1
95 1 12 TRP HH2 1 26 ASP HA 4.064 2.092 6.037 4.345 4.233 4.423 . 0 0 "[ . 1 .]" 1
96 1 12 TRP HH2 1 26 ASP HB3 3.690 2.005 5.375 3.571 3.457 3.805 . 0 0 "[ . 1 .]" 1
97 1 12 TRP HH2 1 33 THR MG 3.261 . 4.616 2.992 2.279 3.371 . 0 0 "[ . 1 .]" 1
98 1 12 TRP HH2 1 37 PRO HB2 3.918 2.058 5.779 4.142 3.597 4.486 . 0 0 "[ . 1 .]" 1
99 1 12 TRP HH2 1 37 PRO HG3 3.808 2.033 5.583 4.574 4.122 5.441 . 0 0 "[ . 1 .]" 1
100 1 12 TRP HZ2 1 26 ASP HA 3.122 . 4.371 4.428 4.408 4.446 0.076 2 0 "[ . 1 .]" 1
101 1 12 TRP HZ2 1 26 ASP HB2 3.642 . 5.290 2.933 2.770 3.321 . 0 0 "[ . 1 .]" 1
102 1 12 TRP HZ2 1 26 ASP HB3 3.576 . 5.173 4.511 4.337 4.778 . 0 0 "[ . 1 .]" 1
103 1 12 TRP HZ2 1 31 THR MG 3.930 2.061 5.798 4.934 4.290 5.804 0.005 6 0 "[ . 1 .]" 1
104 1 12 TRP HZ2 1 33 THR MG 3.573 . 5.167 4.789 4.292 5.169 0.002 15 0 "[ . 1 .]" 1
105 1 12 TRP HZ2 1 37 PRO HB2 4.046 2.087 6.004 3.423 2.987 3.719 . 0 0 "[ . 1 .]" 1
106 1 12 TRP HZ2 1 39 LEU MD1 3.855 2.043 5.666 5.475 4.214 5.694 0.028 4 0 "[ . 1 .]" 1
107 1 12 TRP HZ2 1 39 LEU MD2 4.104 2.101 6.106 5.945 3.675 6.120 0.014 12 0 "[ . 1 .]" 1
108 1 12 TRP HZ3 1 13 GLU H 3.544 . 5.117 5.136 5.118 5.155 0.038 2 0 "[ . 1 .]" 1
109 1 12 TRP HZ3 1 24 PHE HA 3.530 . 5.091 4.680 4.454 4.887 . 0 0 "[ . 1 .]" 1
110 1 12 TRP HZ3 1 24 PHE HB2 3.035 . 4.215 3.826 3.691 3.969 . 0 0 "[ . 1 .]" 1
111 1 12 TRP HZ3 1 24 PHE HB3 3.209 . 4.523 3.737 3.499 4.049 . 0 0 "[ . 1 .]" 1
112 1 12 TRP HZ3 1 33 THR MG 3.706 2.009 5.403 2.528 2.268 2.748 . 0 0 "[ . 1 .]" 1
113 1 12 TRP HZ3 1 37 PRO HG3 3.646 . 5.297 3.911 3.603 4.752 . 0 0 "[ . 1 .]" 1
114 1 13 GLU H 1 14 MET H 4.239 2.132 6.346 4.124 3.964 4.252 . 0 0 "[ . 1 .]" 1
115 1 13 GLU H 1 25 TYR H 3.633 . 5.273 2.812 2.655 3.029 . 0 0 "[ . 1 .]" 1
116 1 13 GLU H 1 26 ASP HA 3.597 . 5.211 4.190 3.898 4.372 . 0 0 "[ . 1 .]" 1
117 1 13 GLU HA 1 14 MET H 3.133 . 4.390 2.191 2.158 2.246 . 0 0 "[ . 1 .]" 1
118 1 13 GLU HB2 1 14 MET H 3.784 2.027 5.540 4.522 4.420 4.666 . 0 0 "[ . 1 .]" 1
119 1 13 GLU HB2 1 25 TYR H 4.148 2.111 6.186 4.757 3.881 5.332 . 0 0 "[ . 1 .]" 1
120 1 13 GLU HB2 1 27 HIS HD2 3.527 . 5.087 4.833 4.602 5.114 0.028 6 0 "[ . 1 .]" 1
121 1 13 GLU HB2 1 27 HIS HE1 3.329 . 4.735 1.922 1.892 2.040 0.030 12 0 "[ . 1 .]" 1
122 1 13 GLU HB3 1 14 MET H 3.567 . 5.157 4.231 3.819 4.405 . 0 0 "[ . 1 .]" 1
123 1 13 GLU HB3 1 25 TYR H 4.221 2.128 6.315 3.640 3.240 3.930 . 0 0 "[ . 1 .]" 1
124 1 13 GLU HB3 1 27 HIS HE1 3.279 . 4.647 2.683 2.004 3.505 . 0 0 "[ . 1 .]" 1
125 1 13 GLU HG2 1 14 MET H 3.958 2.067 5.849 5.025 4.531 5.332 . 0 0 "[ . 1 .]" 1
126 1 13 GLU HG2 1 25 TYR H 4.148 2.111 6.186 6.064 5.744 6.196 0.011 9 0 "[ . 1 .]" 1
127 1 13 GLU HG2 1 27 HIS HD2 3.902 2.054 5.750 5.565 4.501 5.768 0.017 7 0 "[ . 1 .]" 1
128 1 13 GLU HG2 1 27 HIS HE1 3.737 2.016 5.458 3.761 2.696 4.137 . 0 0 "[ . 1 .]" 1
129 1 13 GLU HG3 1 14 MET H 3.958 2.067 5.849 4.056 3.708 5.378 . 0 0 "[ . 1 .]" 1
130 1 14 MET HA 1 15 ARG H 2.952 . 4.069 2.154 2.111 2.193 . 0 0 "[ . 1 .]" 1
131 1 14 MET HA 1 24 PHE HA 4.085 2.096 6.073 2.836 2.743 2.995 . 0 0 "[ . 1 .]" 1
132 1 14 MET HA 1 24 PHE QD 3.399 . 4.860 2.868 2.396 3.445 . 0 0 "[ . 1 .]" 1
133 1 14 MET HA 1 24 PHE HZ 4.401 2.169 6.633 6.382 6.133 6.634 0.002 2 0 "[ . 1 .]" 1
134 1 14 MET HA 1 25 TYR H 3.687 2.005 5.369 3.754 3.602 3.900 . 0 0 "[ . 1 .]" 1
135 1 14 MET HB2 1 24 PHE QD 3.777 2.026 5.529 3.249 2.964 3.539 . 0 0 "[ . 1 .]" 1
136 1 14 MET HB3 1 24 PHE QD 3.609 . 5.231 4.630 4.421 4.857 . 0 0 "[ . 1 .]" 1
137 1 14 MET ME 1 24 PHE QD 4.230 2.130 6.331 4.657 4.048 5.420 . 0 0 "[ . 1 .]" 1
138 1 14 MET HG2 1 24 PHE HA 4.495 2.191 6.799 4.096 3.456 4.707 . 0 0 "[ . 1 .]" 1
139 1 14 MET HG2 1 24 PHE QD 3.672 2.001 5.343 2.859 2.322 3.934 . 0 0 "[ . 1 .]" 1
140 1 14 MET HG2 1 24 PHE HZ 3.951 2.066 5.836 4.610 4.224 5.602 . 0 0 "[ . 1 .]" 1
141 1 14 MET HG3 1 24 PHE QD 3.503 . 5.043 3.402 2.406 3.935 . 0 0 "[ . 1 .]" 1
142 1 14 MET HG3 1 24 PHE HZ 3.239 . 4.577 4.414 4.087 4.580 0.003 15 0 "[ . 1 .]" 1
143 1 15 ARG H 1 16 ILE H 3.759 2.021 5.496 4.091 4.039 4.163 . 0 0 "[ . 1 .]" 1
144 1 15 ARG H 1 23 PHE H 2.593 . 3.434 3.286 3.143 3.390 . 0 0 "[ . 1 .]" 1
145 1 15 ARG H 1 24 PHE HA 3.660 . 5.322 3.839 3.671 3.978 . 0 0 "[ . 1 .]" 1
146 1 15 ARG H 1 25 TYR H 4.014 2.080 5.948 4.251 4.072 4.415 . 0 0 "[ . 1 .]" 1
147 1 15 ARG HA 1 16 ILE H 3.876 2.048 5.704 2.078 2.041 2.108 0.007 12 0 "[ . 1 .]" 1
148 1 15 ARG HB2 1 23 PHE QD 3.665 . 5.330 2.018 1.973 2.321 0.026 12 0 "[ . 1 .]" 1
149 1 15 ARG HB2 1 23 PHE QE 4.063 2.091 6.034 2.922 2.230 3.253 . 0 0 "[ . 1 .]" 1
150 1 15 ARG HB3 1 23 PHE QD 3.879 2.049 5.709 3.255 2.778 3.658 . 0 0 "[ . 1 .]" 1
151 1 15 ARG HB3 1 23 PHE QE 4.127 2.106 6.147 2.927 2.445 3.263 . 0 0 "[ . 1 .]" 1
152 1 15 ARG HD2 1 23 PHE QD 3.865 2.046 5.684 5.408 5.199 5.669 . 0 0 "[ . 1 .]" 1
153 1 15 ARG HG2 1 23 PHE QD 3.691 2.006 5.377 4.329 3.577 5.249 . 0 0 "[ . 1 .]" 1
154 1 15 ARG HG2 1 23 PHE QE 4.226 2.129 6.323 5.196 4.535 5.492 . 0 0 "[ . 1 .]" 1
155 1 15 ARG HG3 1 16 ILE H 4.540 2.201 6.878 5.507 4.838 5.678 . 0 0 "[ . 1 .]" 1
156 1 15 ARG HG3 1 23 PHE QD 3.863 2.045 5.681 4.156 3.942 4.699 . 0 0 "[ . 1 .]" 1
157 1 16 ILE H 1 23 PHE QD 3.553 . 5.131 5.122 4.959 5.169 0.038 12 0 "[ . 1 .]" 1
158 1 16 ILE H 1 23 PHE QE 4.481 2.188 6.774 5.241 5.023 5.398 . 0 0 "[ . 1 .]" 1
159 1 16 ILE HA 1 17 ALA H 2.737 . 3.689 2.033 1.997 2.057 . 0 0 "[ . 1 .]" 1
160 1 16 ILE HA 1 22 PRO HA 3.521 . 5.075 1.889 1.874 1.895 0.092 11 0 "[ . 1 .]" 1
161 1 16 ILE HA 1 22 PRO HG2 3.122 . 4.369 4.407 4.403 4.412 0.043 12 0 "[ . 1 .]" 1
162 1 16 ILE HA 1 22 PRO HG3 3.172 . 4.459 2.931 2.909 2.959 . 0 0 "[ . 1 .]" 1
163 1 16 ILE HA 1 23 PHE H 3.935 2.062 5.808 3.586 3.538 3.621 . 0 0 "[ . 1 .]" 1
164 1 16 ILE HA 1 23 PHE QD 3.649 . 5.302 4.586 4.382 4.746 . 0 0 "[ . 1 .]" 1
165 1 16 ILE HB 1 17 ALA H 3.578 . 5.176 4.048 3.953 4.086 . 0 0 "[ . 1 .]" 1
166 1 16 ILE HB 1 24 PHE HA 5.178 2.349 8.007 8.029 8.019 8.042 0.034 10 0 "[ . 1 .]" 1
167 1 16 ILE MD 1 17 ALA H 3.964 2.069 5.860 4.507 4.370 4.555 . 0 0 "[ . 1 .]" 1
168 1 16 ILE MD 1 20 GLY H 4.358 2.159 6.556 4.930 4.809 5.021 . 0 0 "[ . 1 .]" 1
169 1 16 ILE MD 1 22 PRO HA 3.529 . 5.089 4.999 4.938 5.035 . 0 0 "[ . 1 .]" 1
170 1 16 ILE MD 1 22 PRO HB2 3.571 . 5.164 5.168 5.159 5.175 0.010 11 0 "[ . 1 .]" 1
171 1 16 ILE MD 1 22 PRO HG2 3.695 2.007 5.384 4.003 3.886 4.118 . 0 0 "[ . 1 .]" 1
172 1 16 ILE MD 1 22 PRO HG3 3.171 . 4.456 2.987 2.870 3.107 . 0 0 "[ . 1 .]" 1
173 1 16 ILE MD 1 24 PHE HA 6.000 2.538 9.462 9.229 9.162 9.320 . 0 0 "[ . 1 .]" 1
174 1 16 ILE HG12 1 20 GLY H 3.067 . 4.272 4.295 4.288 4.303 0.031 11 0 "[ . 1 .]" 1
175 1 16 ILE HG13 1 22 PRO HA 3.737 2.016 5.458 4.043 3.983 4.079 . 0 0 "[ . 1 .]" 1
176 1 16 ILE MG 1 17 ALA H 4.486 2.189 6.783 4.203 4.175 4.222 . 0 0 "[ . 1 .]" 1
177 1 16 ILE MG 1 20 GLY H 4.570 2.208 6.931 6.116 6.070 6.170 . 0 0 "[ . 1 .]" 1
178 1 16 ILE MG 1 24 PHE HA 4.954 2.297 7.611 7.650 7.644 7.659 0.048 11 0 "[ . 1 .]" 1
179 1 17 ALA H 1 21 ARG H 4.976 2.302 7.650 2.537 2.299 2.794 0.003 10 0 "[ . 1 .]" 1
180 1 17 ALA HA 1 18 PRO HD2 2.546 . 3.351 2.719 2.217 2.967 . 0 0 "[ . 1 .]" 1
181 1 17 ALA HA 1 18 PRO HD3 2.622 . 3.486 2.149 1.940 2.564 . 0 0 "[ . 1 .]" 1
182 1 17 ALA HA 1 22 PRO HA 3.785 2.027 5.543 5.534 5.486 5.559 0.017 10 0 "[ . 1 .]" 1
183 1 17 ALA HA 1 23 PHE QD 3.644 . 5.293 5.350 5.341 5.359 0.067 7 0 "[ . 1 .]" 1
184 1 17 ALA MB 1 23 PHE QE 4.492 2.190 6.794 2.246 2.185 2.444 0.005 1 0 "[ . 1 .]" 1
185 1 19 ASN H 1 20 GLY H 3.683 2.004 5.363 2.024 1.997 2.102 0.007 14 0 "[ . 1 .]" 1
186 1 19 ASN H 1 21 ARG HB3 3.896 2.053 5.738 5.785 5.761 5.800 0.062 14 0 "[ . 1 .]" 1
187 1 19 ASN HA 1 20 GLY H 3.349 . 4.772 3.370 3.359 3.392 . 0 0 "[ . 1 .]" 1
188 1 19 ASN HB2 1 20 GLY H 4.154 2.112 6.196 4.071 3.881 4.176 . 0 0 "[ . 1 .]" 1
189 1 19 ASN HB3 1 20 GLY H 4.035 2.085 5.986 4.342 4.251 4.460 . 0 0 "[ . 1 .]" 1
190 1 20 GLY H 1 21 ARG H 3.495 . 5.030 1.975 1.954 2.046 0.007 14 0 "[ . 1 .]" 1
191 1 20 GLY HA2 1 21 ARG H 3.909 2.056 5.762 2.919 2.758 3.077 . 0 0 "[ . 1 .]" 1
192 1 20 GLY HA3 1 21 ARG H 3.903 2.054 5.751 3.466 3.400 3.524 . 0 0 "[ . 1 .]" 1
193 1 21 ARG H 1 22 PRO HD2 4.220 2.128 6.313 5.079 4.947 5.231 . 0 0 "[ . 1 .]" 1
194 1 21 ARG H 1 22 PRO HD3 3.794 2.029 5.559 3.651 3.494 3.828 . 0 0 "[ . 1 .]" 1
195 1 21 ARG HA 1 22 PRO HD2 3.361 . 4.793 2.825 2.772 2.913 . 0 0 "[ . 1 .]" 1
196 1 21 ARG HA 1 22 PRO HD3 2.984 . 4.125 2.156 2.071 2.339 . 0 0 "[ . 1 .]" 1
197 1 21 ARG HB2 1 23 PHE QD 3.737 2.016 5.459 4.213 3.835 4.763 . 0 0 "[ . 1 .]" 1
198 1 21 ARG HB2 1 34 TRP HE3 3.728 2.014 5.442 5.438 5.200 5.499 0.057 8 0 "[ . 1 .]" 1
199 1 21 ARG HB2 1 34 TRP HH2 3.504 . 5.046 3.625 3.446 3.892 . 0 0 "[ . 1 .]" 1
200 1 21 ARG HB3 1 23 PHE QD 3.144 . 4.409 3.247 2.991 3.532 . 0 0 "[ . 1 .]" 1
201 1 21 ARG HB3 1 34 TRP HE3 3.362 . 4.794 3.839 3.504 4.031 . 0 0 "[ . 1 .]" 1
202 1 21 ARG HB3 1 34 TRP HH2 2.984 . 4.126 2.466 2.156 2.817 . 0 0 "[ . 1 .]" 1
203 1 21 ARG HG2 1 23 PHE QD 3.945 2.064 5.826 5.610 4.405 5.858 0.032 15 0 "[ . 1 .]" 1
204 1 21 ARG HG2 1 34 TRP HE3 3.748 2.019 5.478 5.478 5.374 5.524 0.046 15 0 "[ . 1 .]" 1
205 1 21 ARG HG2 1 34 TRP HH2 3.712 2.010 5.413 4.087 2.092 4.547 . 0 0 "[ . 1 .]" 1
206 1 21 ARG HG3 1 23 PHE QD 3.980 2.072 5.888 5.386 4.481 5.610 . 0 0 "[ . 1 .]" 1
207 1 21 ARG HG3 1 23 PHE QE 2.952 . 4.069 4.087 3.847 4.116 0.047 12 0 "[ . 1 .]" 1
208 1 21 ARG HG3 1 34 TRP HE3 4.326 2.152 6.501 6.200 4.039 6.520 0.019 10 0 "[ . 1 .]" 1
209 1 22 PRO HA 1 23 PHE H 4.093 2.098 6.088 2.073 2.058 2.082 0.040 11 0 "[ . 1 .]" 1
210 1 22 PRO HB2 1 23 PHE H 4.046 2.088 6.005 4.121 4.100 4.145 . 0 0 "[ . 1 .]" 1
211 1 22 PRO HB3 1 23 PHE H 3.984 2.073 5.895 4.075 4.032 4.110 . 0 0 "[ . 1 .]" 1
212 1 23 PHE HA 1 24 PHE H 3.522 . 5.078 2.284 2.239 2.337 . 0 0 "[ . 1 .]" 1
213 1 23 PHE HA 1 34 TRP HE3 3.354 . 4.780 2.555 2.448 2.672 . 0 0 "[ . 1 .]" 1
214 1 23 PHE HA 1 34 TRP HZ3 3.281 . 4.652 3.304 2.963 3.639 . 0 0 "[ . 1 .]" 1
215 1 23 PHE HB2 1 24 PHE H 4.136 2.108 6.164 3.877 3.812 3.921 . 0 0 "[ . 1 .]" 1
216 1 23 PHE HB2 1 34 TRP HE3 3.602 . 5.220 5.258 5.242 5.270 0.051 5 0 "[ . 1 .]" 1
217 1 23 PHE HB3 1 24 PHE H 3.930 2.061 5.798 3.704 3.601 3.769 . 0 0 "[ . 1 .]" 1
218 1 23 PHE HB3 1 34 TRP HE3 3.651 . 5.306 4.241 4.125 4.337 . 0 0 "[ . 1 .]" 1
219 1 23 PHE QD 1 24 PHE H 3.918 2.058 5.778 5.019 4.979 5.043 . 0 0 "[ . 1 .]" 1
220 1 23 PHE QD 1 32 THR HB 3.611 . 5.235 4.003 3.633 4.215 . 0 0 "[ . 1 .]" 1
221 1 23 PHE QD 1 32 THR MG 3.320 . 4.720 3.820 3.297 4.183 . 0 0 "[ . 1 .]" 1
222 1 23 PHE QE 1 25 TYR HB3 4.328 2.153 6.504 6.549 6.538 6.562 0.058 7 0 "[ . 1 .]" 1
223 1 23 PHE QE 1 32 THR HB 3.973 2.071 5.875 5.739 5.283 5.883 0.008 14 0 "[ . 1 .]" 1
224 1 23 PHE QE 1 32 THR MG 4.063 2.091 6.034 4.856 4.387 5.210 . 0 0 "[ . 1 .]" 1
225 1 24 PHE H 1 33 THR H 3.879 2.049 5.709 3.490 3.313 3.756 . 0 0 "[ . 1 .]" 1
226 1 24 PHE H 1 34 TRP HA 4.065 2.092 6.038 2.952 2.668 3.127 . 0 0 "[ . 1 .]" 1
227 1 24 PHE HA 1 25 TYR H 2.976 . 4.112 2.302 2.248 2.366 . 0 0 "[ . 1 .]" 1
228 1 24 PHE HA 1 33 THR HB 4.705 2.240 7.170 7.185 7.172 7.196 0.026 10 0 "[ . 1 .]" 1
229 1 24 PHE HB2 1 25 TYR H 3.876 2.048 5.703 4.446 4.418 4.492 . 0 0 "[ . 1 .]" 1
230 1 24 PHE HB3 1 25 TYR H 3.863 2.045 5.680 3.844 3.727 3.977 . 0 0 "[ . 1 .]" 1
231 1 24 PHE QD 1 25 TYR H 3.842 2.040 5.643 4.272 3.997 4.611 . 0 0 "[ . 1 .]" 1
232 1 24 PHE QD 1 33 THR MG 3.711 2.010 5.412 3.582 3.085 5.283 . 0 0 "[ . 1 .]" 1
233 1 24 PHE QD 1 36 ASP HB2 3.639 . 5.285 5.246 4.965 5.299 0.014 9 0 "[ . 1 .]" 1
234 1 24 PHE QD 1 37 PRO HB2 4.061 2.091 6.030 5.187 4.963 5.617 . 0 0 "[ . 1 .]" 1
235 1 24 PHE QD 1 37 PRO HG3 4.021 2.082 5.960 3.017 2.611 3.500 . 0 0 "[ . 1 .]" 1
236 1 24 PHE QD 1 38 ARG HG2 4.008 2.079 5.937 5.950 5.943 5.966 0.028 2 0 "[ . 1 .]" 1
237 1 24 PHE QD 1 38 ARG HG3 4.292 2.144 6.439 5.154 4.885 5.446 . 0 0 "[ . 1 .]" 1
238 1 24 PHE QE 1 25 TYR H 4.908 2.286 7.529 6.416 6.228 6.588 . 0 0 "[ . 1 .]" 1
239 1 25 TYR H 1 32 THR MG 4.254 2.136 6.373 4.698 4.470 4.951 . 0 0 "[ . 1 .]" 1
240 1 25 TYR H 1 33 THR MG 4.318 2.150 6.486 4.907 4.741 5.381 . 0 0 "[ . 1 .]" 1
241 1 25 TYR HA 1 26 ASP H 3.231 . 4.563 2.098 2.055 2.129 . 0 0 "[ . 1 .]" 1
242 1 25 TYR HA 1 32 THR HA 3.908 2.056 5.761 2.432 2.268 2.540 . 0 0 "[ . 1 .]" 1
243 1 25 TYR HA 1 32 THR MG 4.131 2.107 6.155 3.627 3.427 3.751 . 0 0 "[ . 1 .]" 1
244 1 25 TYR HA 1 33 THR H 3.921 2.059 5.784 2.925 2.602 3.116 . 0 0 "[ . 1 .]" 1
245 1 25 TYR HB2 1 32 THR MG 3.818 2.035 5.600 2.022 2.012 2.033 0.023 5 0 "[ . 1 .]" 1
246 1 25 TYR HB3 1 26 ASP H 3.742 2.017 5.467 4.385 4.312 4.449 . 0 0 "[ . 1 .]" 1
247 1 25 TYR HB3 1 32 THR HA 4.233 2.131 6.336 3.883 3.655 4.056 . 0 0 "[ . 1 .]" 1
248 1 25 TYR QD 1 30 LYS HA 4.192 2.121 6.263 3.887 3.709 4.207 . 0 0 "[ . 1 .]" 1
249 1 25 TYR QD 1 30 LYS HB2 3.937 2.062 5.811 5.824 5.818 5.835 0.024 10 0 "[ . 1 .]" 1
250 1 25 TYR QD 1 32 THR HA 3.639 . 5.284 2.665 2.329 2.959 . 0 0 "[ . 1 .]" 1
251 1 25 TYR QD 1 32 THR MG 3.599 . 5.214 2.066 1.976 2.430 0.008 6 0 "[ . 1 .]" 1
252 1 25 TYR QE 1 27 HIS HB2 3.962 2.068 5.855 5.082 4.593 5.453 . 0 0 "[ . 1 .]" 1
253 1 25 TYR QE 1 27 HIS HB3 3.880 2.049 5.711 4.282 3.658 4.729 . 0 0 "[ . 1 .]" 1
254 1 25 TYR QE 1 27 HIS HE1 3.848 2.042 5.655 3.588 3.304 4.328 . 0 0 "[ . 1 .]" 1
255 1 25 TYR QE 1 30 LYS HA 3.515 . 5.066 2.237 1.963 2.580 0.002 13 0 "[ . 1 .]" 1
256 1 25 TYR QE 1 30 LYS HB2 3.955 2.067 5.844 4.009 3.831 4.271 . 0 0 "[ . 1 .]" 1
257 1 25 TYR QE 1 30 LYS HB3 4.206 2.125 6.288 2.749 2.489 3.113 . 0 0 "[ . 1 .]" 1
258 1 25 TYR QE 1 30 LYS HD2 4.035 2.085 5.986 4.667 3.421 5.787 . 0 0 "[ . 1 .]" 1
259 1 25 TYR QE 1 30 LYS HG2 3.991 2.075 5.907 4.222 3.436 5.259 . 0 0 "[ . 1 .]" 1
260 1 25 TYR QE 1 30 LYS HG3 4.037 2.086 5.989 4.688 3.073 5.215 . 0 0 "[ . 1 .]" 1
261 1 25 TYR QE 1 32 THR MG 4.065 2.092 6.037 3.519 3.193 4.043 . 0 0 "[ . 1 .]" 1
262 1 26 ASP H 1 32 THR HA 3.567 . 5.157 3.729 3.432 3.907 . 0 0 "[ . 1 .]" 1
263 1 26 ASP H 1 32 THR MG 4.109 2.102 6.115 4.633 4.423 4.877 . 0 0 "[ . 1 .]" 1
264 1 26 ASP HA 1 27 HIS H 2.599 . 3.445 2.337 2.271 2.380 . 0 0 "[ . 1 .]" 1
265 1 26 ASP HA 1 27 HIS HE1 3.172 . 4.459 4.480 4.471 4.486 0.027 8 0 "[ . 1 .]" 1
266 1 26 ASP HB2 1 27 HIS H 4.107 2.102 6.113 4.212 4.081 4.351 . 0 0 "[ . 1 .]" 1
267 1 26 ASP HB3 1 27 HIS H 3.933 2.061 5.805 4.014 3.791 4.159 . 0 0 "[ . 1 .]" 1
268 1 27 HIS H 1 28 ASN H 3.277 . 4.643 2.376 2.088 3.860 . 0 0 "[ . 1 .]" 1
269 1 27 HIS HA 1 28 ASN H 3.606 . 5.227 3.257 2.198 3.447 . 0 0 "[ . 1 .]" 1
270 1 27 HIS HB2 1 28 ASN H 3.689 2.005 5.372 3.503 3.182 4.462 . 0 0 "[ . 1 .]" 1
271 1 27 HIS HB3 1 28 ASN H 3.608 . 5.229 4.235 4.029 4.338 . 0 0 "[ . 1 .]" 1
272 1 28 ASN H 1 29 THR H 3.216 . 4.536 2.322 2.047 2.743 . 0 0 "[ . 1 .]" 1
273 1 28 ASN H 1 30 LYS H 3.421 . 4.898 3.069 2.188 3.367 . 0 0 "[ . 1 .]" 1
274 1 28 ASN HA 1 29 THR H 3.457 . 4.962 3.498 3.379 3.564 . 0 0 "[ . 1 .]" 1
275 1 28 ASN HB2 1 29 THR H 3.398 . 4.859 2.836 2.319 4.289 . 0 0 "[ . 1 .]" 1
276 1 28 ASN HB3 1 29 THR H 3.374 . 4.815 3.709 3.101 4.296 . 0 0 "[ . 1 .]" 1
277 1 29 THR H 1 30 LYS H 3.095 . 4.321 2.132 1.868 2.615 . 9 0 "[ . 1 .]" 1
278 1 29 THR H 1 30 LYS HA 3.432 . 4.918 4.320 4.038 4.712 . 0 0 "[ . 1 .]" 1
279 1 29 THR MG 1 30 LYS H 3.941 2.063 5.818 4.142 3.051 4.409 . 0 0 "[ . 1 .]" 1
280 1 30 LYS H 1 31 THR H 3.521 . 5.075 2.728 2.628 2.908 . 0 0 "[ . 1 .]" 1
281 1 30 LYS HA 1 31 THR H 3.313 . 4.707 2.764 2.608 2.957 . 0 0 "[ . 1 .]" 1
282 1 30 LYS HB2 1 31 THR H 3.998 2.076 5.920 4.231 4.044 4.382 . 0 0 "[ . 1 .]" 1
283 1 30 LYS HB3 1 31 THR H 4.038 2.086 5.990 4.427 4.332 4.528 . 0 0 "[ . 1 .]" 1
284 1 30 LYS HG3 1 31 THR H 4.102 2.100 6.103 5.345 4.883 6.008 . 0 0 "[ . 1 .]" 1
285 1 31 THR HA 1 32 THR H 2.565 . 3.385 2.137 2.111 2.170 . 0 0 "[ . 1 .]" 1
286 1 31 THR HB 1 32 THR H 3.213 . 4.531 4.195 3.660 4.425 . 0 0 "[ . 1 .]" 1
287 1 31 THR MG 1 32 THR H 3.463 . 4.972 3.757 2.958 4.071 . 0 0 "[ . 1 .]" 1
288 1 32 THR HA 1 33 THR H 2.866 . 3.917 2.197 2.151 2.247 . 0 0 "[ . 1 .]" 1
289 1 32 THR HB 1 33 THR H 3.505 . 5.048 3.511 3.180 3.901 . 0 0 "[ . 1 .]" 1
290 1 32 THR MG 1 33 THR H 3.680 2.003 5.357 3.763 3.555 3.892 . 0 0 "[ . 1 .]" 1
291 1 33 THR HA 1 34 TRP H 3.709 2.010 5.408 2.284 2.246 2.329 . 0 0 "[ . 1 .]" 1
292 1 33 THR HB 1 34 TRP H 3.691 2.006 5.377 4.123 3.169 4.345 . 0 0 "[ . 1 .]" 1
293 1 33 THR MG 1 34 TRP H 4.335 2.154 6.515 3.428 3.012 4.228 . 0 0 "[ . 1 .]" 1
294 1 33 THR MG 1 35 GLU H 3.726 2.014 5.438 2.578 2.052 4.388 . 0 0 "[ . 1 .]" 1
295 1 34 TRP H 1 35 GLU H 3.677 2.002 5.352 2.083 1.996 2.229 0.007 14 0 "[ . 1 .]" 1
296 1 34 TRP HA 1 35 GLU H 3.895 2.053 5.736 3.285 3.212 3.405 . 0 0 "[ . 1 .]" 1
297 1 34 TRP HB3 1 35 GLU H 3.872 2.047 5.697 4.363 4.112 4.479 . 0 0 "[ . 1 .]" 1
298 1 35 GLU H 1 36 ASP H 3.747 2.019 5.476 4.591 4.564 4.612 . 0 0 "[ . 1 .]" 1
299 1 35 GLU HA 1 36 ASP H 2.265 . 2.854 2.284 2.199 2.336 . 0 0 "[ . 1 .]" 1
300 1 35 GLU HB2 1 36 ASP H 3.659 . 5.319 3.835 3.705 4.026 . 0 0 "[ . 1 .]" 1
301 1 35 GLU HB3 1 36 ASP H 3.158 . 4.432 2.778 2.704 3.022 . 0 0 "[ . 1 .]" 1
302 1 35 GLU HG2 1 36 ASP H 3.595 . 5.207 4.741 4.156 5.073 . 0 0 "[ . 1 .]" 1
303 1 36 ASP HA 1 37 PRO HB2 3.689 2.005 5.372 5.258 5.165 5.393 0.021 8 0 "[ . 1 .]" 1
304 1 36 ASP HA 1 37 PRO HD2 3.466 . 4.979 2.394 1.946 2.656 0.008 8 0 "[ . 1 .]" 1
305 1 36 ASP HA 1 37 PRO HG2 4.390 2.167 6.613 4.198 4.123 4.255 . 0 0 "[ . 1 .]" 1
306 1 36 ASP HA 1 37 PRO HG3 3.561 . 5.147 3.923 3.697 4.207 . 0 0 "[ . 1 .]" 1
307 1 37 PRO HA 1 38 ARG H 3.182 . 4.475 3.232 3.198 3.266 . 0 0 "[ . 1 .]" 1
308 1 37 PRO HA 1 41 PHE QD 3.775 2.025 5.526 5.590 5.577 5.603 0.077 4 0 "[ . 1 .]" 1
309 1 37 PRO HB2 1 38 ARG H 3.842 2.040 5.644 3.724 3.602 3.948 . 0 0 "[ . 1 .]" 1
310 1 37 PRO HB2 1 39 LEU H 3.747 2.019 5.475 4.644 4.550 4.754 . 0 0 "[ . 1 .]" 1
311 1 37 PRO HB3 1 38 ARG H 4.078 2.095 6.062 4.406 4.337 4.458 . 0 0 "[ . 1 .]" 1
312 1 37 PRO HG2 1 38 ARG H 2.999 . 4.151 3.777 2.923 4.173 0.022 3 0 "[ . 1 .]" 1
313 1 37 PRO HG3 1 38 ARG H 3.989 2.074 5.903 4.474 4.266 4.599 . 0 0 "[ . 1 .]" 1
314 1 37 PRO HG3 1 39 LEU H 3.888 2.051 5.725 5.755 5.744 5.766 0.042 2 0 "[ . 1 .]" 1
315 1 38 ARG H 1 39 LEU H 3.184 . 4.278 1.876 1.862 1.896 0.027 8 0 "[ . 1 .]" 1
316 1 38 ARG H 1 39 LEU HA 3.062 . 4.264 4.367 4.348 4.383 0.119 9 0 "[ . 1 .]" 1
317 1 38 ARG HA 1 39 LEU H 3.862 2.045 5.679 3.246 3.211 3.290 . 0 0 "[ . 1 .]" 1
318 1 38 ARG HB2 1 41 PHE QD 3.601 . 5.218 4.331 3.918 4.562 . 0 0 "[ . 1 .]" 1
319 1 38 ARG HB2 1 41 PHE QE 2.975 . 4.109 4.119 4.111 4.124 0.015 10 0 "[ . 1 .]" 1
320 1 38 ARG HB3 1 41 PHE QD 3.621 . 5.253 3.395 2.896 3.690 . 0 0 "[ . 1 .]" 1
321 1 38 ARG HB3 1 41 PHE QE 2.964 . 4.090 2.798 2.701 2.880 . 0 0 "[ . 1 .]" 1
322 1 38 ARG HG2 1 39 LEU H 3.262 . 4.617 4.633 4.602 4.649 0.032 15 0 "[ . 1 .]" 1
323 1 38 ARG HG2 1 41 PHE QE 3.223 . 4.549 2.499 2.190 2.839 . 0 0 "[ . 1 .]" 1
324 1 38 ARG HG3 1 41 PHE QD 3.876 2.048 5.703 5.052 4.604 5.384 . 0 0 "[ . 1 .]" 1
325 1 38 ARG HG3 1 41 PHE QE 3.165 . 4.446 4.005 3.786 4.216 . 0 0 "[ . 1 .]" 1
326 1 39 LEU H 1 40 LYS H 3.620 . 5.251 2.535 2.404 2.774 . 0 0 "[ . 1 .]" 1
327 1 39 LEU H 1 41 PHE H 4.263 2.138 6.388 4.200 4.080 4.409 . 0 0 "[ . 1 .]" 1
328 1 39 LEU HA 1 40 LYS H 3.639 . 5.284 3.391 3.324 3.469 . 0 0 "[ . 1 .]" 1
329 1 39 LEU HA 1 41 PHE H 3.260 . 4.613 3.677 3.505 3.834 . 0 0 "[ . 1 .]" 1
330 1 39 LEU HA 1 41 PHE QD 3.649 . 5.302 4.665 4.463 4.941 . 0 0 "[ . 1 .]" 1
331 1 39 LEU MD1 1 40 LYS H 3.971 2.070 5.872 2.903 2.057 4.026 0.014 13 0 "[ . 1 .]" 1
332 1 39 LEU MD2 1 40 LYS H 4.545 2.203 6.887 3.926 2.190 4.290 0.012 4 0 "[ . 1 .]" 1
333 1 40 LYS H 1 41 PHE H 4.280 2.141 6.418 2.535 2.423 2.767 . 0 0 "[ . 1 .]" 1
334 1 40 LYS HA 1 41 PHE H 3.747 2.019 5.476 3.272 3.233 3.321 . 0 0 "[ . 1 .]" 1
335 1 40 LYS HA 1 43 VAL H 3.687 2.005 5.369 4.471 4.253 4.710 . 0 0 "[ . 1 .]" 1
336 1 40 LYS HB2 1 41 PHE H 3.130 . 4.383 4.343 4.253 4.399 0.015 9 0 "[ . 1 .]" 1
337 1 40 LYS HB3 1 41 PHE H 3.194 . 4.497 4.006 3.432 4.438 . 0 0 "[ . 1 .]" 1
338 1 40 LYS HD2 1 41 PHE H 3.757 2.021 5.493 4.912 4.429 5.504 0.010 10 0 "[ . 1 .]" 1
339 1 40 LYS HD2 1 41 PHE QD 3.981 2.072 5.889 4.355 3.799 4.720 . 0 0 "[ . 1 .]" 1
340 1 40 LYS HD2 1 41 PHE QE 3.411 . 4.880 4.849 4.417 4.913 0.033 2 0 "[ . 1 .]" 1
341 1 40 LYS HD3 1 41 PHE H 3.839 2.040 5.638 4.382 3.386 5.528 . 0 0 "[ . 1 .]" 1
342 1 40 LYS HD3 1 41 PHE QD 4.064 2.092 6.036 4.162 3.696 4.788 . 0 0 "[ . 1 .]" 1
343 1 40 LYS HD3 1 41 PHE QE 3.536 . 5.103 5.091 4.983 5.136 0.033 15 0 "[ . 1 .]" 1
344 1 40 LYS HG2 1 41 PHE H 4.322 2.151 6.493 4.233 2.962 4.953 . 0 0 "[ . 1 .]" 1
345 1 41 PHE HA 1 42 PRO HD2 2.518 . 3.302 3.396 3.385 3.407 0.105 1 0 "[ . 1 .]" 1
346 1 41 PHE HA 1 42 PRO HD3 2.536 . 3.333 3.461 3.447 3.481 0.148 13 0 "[ . 1 .]" 1
347 1 41 PHE QD 1 42 PRO HD2 3.675 2.002 5.348 4.396 4.252 4.631 . 0 0 "[ . 1 .]" 1
348 1 41 PHE QD 1 42 PRO HD3 3.610 . 5.234 4.138 4.040 4.300 . 0 0 "[ . 1 .]" 1
349 1 43 VAL H 1 44 HIS H 3.282 . 4.653 2.654 2.403 2.923 . 0 0 "[ . 1 .]" 1
350 1 43 VAL HA 1 44 HIS H 2.392 . 3.078 3.155 3.149 3.164 0.086 9 0 "[ . 1 .]" 1
351 1 43 VAL HB 1 44 HIS H 3.415 . 4.888 4.126 4.070 4.180 . 0 0 "[ . 1 .]" 1
352 1 43 VAL HB 1 44 HIS HD1 4.051 2.089 6.014 5.090 4.277 5.518 . 0 0 "[ . 1 .]" 1
353 1 43 VAL HB 1 44 HIS HE1 3.837 2.039 5.635 5.622 5.429 5.664 0.029 3 0 "[ . 1 .]" 1
354 1 43 VAL MG1 1 44 HIS H 4.252 2.135 6.369 3.167 2.793 4.097 . 0 0 "[ . 1 .]" 1
355 1 43 VAL MG1 1 44 HIS HD1 4.353 2.158 6.547 3.892 2.146 6.064 0.013 4 0 "[ . 1 .]" 1
356 1 43 VAL MG1 1 44 HIS HE1 4.315 2.150 6.481 4.396 2.702 6.036 . 0 0 "[ . 1 .]" 1
357 1 43 VAL MG2 1 44 HIS H 4.152 2.112 6.192 3.692 2.751 4.125 . 0 0 "[ . 1 .]" 1
358 1 43 VAL MG2 1 44 HIS HD1 4.369 2.162 6.576 4.098 2.574 5.403 . 0 0 "[ . 1 .]" 1
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