NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
513784 |
2lb0   |
17542 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lb0
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 349
_Distance_constraint_stats_list.Viol_count 1032
_Distance_constraint_stats_list.Viol_total 348.160
_Distance_constraint_stats_list.Viol_max 0.077
_Distance_constraint_stats_list.Viol_rms 0.0078
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0161
_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 4 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 LEU 0.533 0.029 7 0 "[ . 1 . 2 ]"
1 6 PRO 1.119 0.037 16 0 "[ . 1 . 2 ]"
1 7 GLU 0.557 0.037 16 0 "[ . 1 . 2 ]"
1 8 GLY 0.137 0.018 1 0 "[ . 1 . 2 ]"
1 9 TYR 1.557 0.029 18 0 "[ . 1 . 2 ]"
1 10 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 GLN 0.176 0.023 5 0 "[ . 1 . 2 ]"
1 12 ARG 0.564 0.025 12 0 "[ . 1 . 2 ]"
1 13 THR 0.406 0.028 15 0 "[ . 1 . 2 ]"
1 14 THR 0.184 0.027 20 0 "[ . 1 . 2 ]"
1 15 VAL 0.128 0.024 4 0 "[ . 1 . 2 ]"
1 16 GLN 0.518 0.030 9 0 "[ . 1 . 2 ]"
1 17 GLY 0.011 0.011 20 0 "[ . 1 . 2 ]"
1 18 GLN 0.828 0.060 6 0 "[ . 1 . 2 ]"
1 19 VAL 0.120 0.017 5 0 "[ . 1 . 2 ]"
1 20 TYR 2.803 0.041 17 0 "[ . 1 . 2 ]"
1 21 PHE 1.490 0.045 10 0 "[ . 1 . 2 ]"
1 22 LEU 2.306 0.041 17 0 "[ . 1 . 2 ]"
1 23 HIS 1.391 0.028 13 0 "[ . 1 . 2 ]"
1 24 THR 0.406 0.029 18 0 "[ . 1 . 2 ]"
1 25 GLN 0.577 0.036 19 0 "[ . 1 . 2 ]"
1 26 THR 3.716 0.077 19 0 "[ . 1 . 2 ]"
1 27 GLY 2.512 0.077 19 0 "[ . 1 . 2 ]"
1 28 VAL 2.163 0.055 10 0 "[ . 1 . 2 ]"
1 29 SER 1.685 0.053 16 0 "[ . 1 . 2 ]"
1 30 THR 0.563 0.035 14 0 "[ . 1 . 2 ]"
1 31 TRP 1.006 0.060 6 0 "[ . 1 . 2 ]"
1 32 HIS 0.252 0.015 10 0 "[ . 1 . 2 ]"
1 33 ASP 0.046 0.009 3 0 "[ . 1 . 2 ]"
1 34 PRO 1.115 0.053 21 0 "[ . 1 . 2 ]"
1 35 ARG 1.735 0.056 8 0 "[ . 1 . 2 ]"
1 36 ILE 2.557 0.056 8 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 4 GLU HA 1 5 LEU H 2.207 . 2.751 2.209 2.110 2.592 . 0 0 "[ . 1 . 2 ]" 1
2 1 5 LEU HA 1 6 PRO HD2 2.889 . 3.958 2.893 2.554 3.228 . 0 0 "[ . 1 . 2 ]" 1
3 1 5 LEU HA 1 6 PRO HD3 3.132 . 4.386 2.102 1.880 2.299 . 0 0 "[ . 1 . 2 ]" 1
4 1 5 LEU HB2 1 6 PRO HD2 3.055 . 4.250 3.480 3.072 3.811 . 0 0 "[ . 1 . 2 ]" 1
5 1 5 LEU HB2 1 9 TYR H 3.749 2.019 5.479 4.075 3.805 4.515 . 0 0 "[ . 1 . 2 ]" 1
6 1 5 LEU HB2 1 9 TYR QD 3.249 . 4.594 2.881 2.784 3.047 . 0 0 "[ . 1 . 2 ]" 1
7 1 5 LEU HB2 1 9 TYR QE 3.382 . 4.831 4.843 4.838 4.848 0.018 2 0 "[ . 1 . 2 ]" 1
8 1 5 LEU HB3 1 6 PRO HD2 3.550 . 5.127 2.144 1.965 2.499 0.009 15 0 "[ . 1 . 2 ]" 1
9 1 5 LEU HB3 1 6 PRO HD3 3.352 . 4.776 2.978 2.620 3.331 . 0 0 "[ . 1 . 2 ]" 1
10 1 5 LEU HB3 1 9 TYR H 3.763 2.022 5.505 4.586 4.109 5.198 . 0 0 "[ . 1 . 2 ]" 1
11 1 5 LEU HB3 1 9 TYR HB2 3.508 . 5.052 2.946 2.401 3.584 . 0 0 "[ . 1 . 2 ]" 1
12 1 5 LEU HB3 1 9 TYR HB3 3.701 2.008 5.393 4.128 3.568 4.649 . 0 0 "[ . 1 . 2 ]" 1
13 1 5 LEU HB3 1 9 TYR QD 3.782 2.027 5.538 2.389 2.019 2.949 0.008 19 0 "[ . 1 . 2 ]" 1
14 1 5 LEU HB3 1 9 TYR QE 3.992 2.075 5.910 3.801 3.480 4.230 . 0 0 "[ . 1 . 2 ]" 1
15 1 5 LEU MD1 1 6 PRO HD2 3.879 2.049 5.708 3.649 3.074 4.573 . 0 0 "[ . 1 . 2 ]" 1
16 1 5 LEU MD1 1 6 PRO HD3 4.026 2.083 5.969 3.744 3.294 5.302 . 0 0 "[ . 1 . 2 ]" 1
17 1 5 LEU MD1 1 9 TYR HB2 3.886 2.051 5.721 3.773 2.044 4.971 0.006 2 0 "[ . 1 . 2 ]" 1
18 1 5 LEU MD1 1 9 TYR HB3 4.002 2.077 5.927 4.154 2.110 5.485 . 0 0 "[ . 1 . 2 ]" 1
19 1 5 LEU MD1 1 9 TYR QD 3.928 2.060 5.795 4.044 3.304 4.850 . 0 0 "[ . 1 . 2 ]" 1
20 1 5 LEU MD1 1 9 TYR QE 3.917 2.058 5.776 4.940 4.380 5.726 . 0 0 "[ . 1 . 2 ]" 1
21 1 5 LEU MD1 1 21 PHE QE 3.753 2.020 5.486 3.157 2.047 4.189 . 0 0 "[ . 1 . 2 ]" 1
22 1 5 LEU MD2 1 6 PRO HD2 3.470 . 4.985 4.619 3.653 4.975 . 0 0 "[ . 1 . 2 ]" 1
23 1 5 LEU MD2 1 6 PRO HD3 3.442 . 4.935 4.711 3.578 4.965 0.029 7 0 "[ . 1 . 2 ]" 1
24 1 5 LEU MD2 1 9 TYR HB2 3.572 . 5.166 3.622 3.113 4.408 . 0 0 "[ . 1 . 2 ]" 1
25 1 5 LEU MD2 1 9 TYR HB3 3.829 2.037 5.620 4.359 3.743 4.947 . 0 0 "[ . 1 . 2 ]" 1
26 1 5 LEU MD2 1 9 TYR QD 3.954 2.066 5.842 4.387 4.035 4.620 . 0 0 "[ . 1 . 2 ]" 1
27 1 5 LEU MD2 1 9 TYR QE 4.046 2.087 6.004 5.789 4.973 6.014 0.010 7 0 "[ . 1 . 2 ]" 1
28 1 5 LEU MD2 1 21 PHE QE 3.698 2.007 5.389 3.025 2.344 3.729 . 0 0 "[ . 1 . 2 ]" 1
29 1 5 LEU MD2 1 21 PHE HZ 3.765 2.023 5.507 3.796 3.028 4.576 . 0 0 "[ . 1 . 2 ]" 1
30 1 5 LEU HG 1 9 TYR HB2 3.195 . 4.498 3.060 2.314 4.207 . 0 0 "[ . 1 . 2 ]" 1
31 1 5 LEU HG 1 9 TYR HB3 3.496 . 5.031 3.731 2.911 5.040 0.009 2 0 "[ . 1 . 2 ]" 1
32 1 6 PRO HA 1 7 GLU H 1.772 . 2.272 2.293 2.273 2.309 0.037 16 0 "[ . 1 . 2 ]" 1
33 1 6 PRO HB2 1 9 TYR QD 3.774 2.025 5.523 3.344 3.071 3.651 . 0 0 "[ . 1 . 2 ]" 1
34 1 6 PRO HB2 1 9 TYR QE 3.742 2.017 5.467 2.108 2.008 2.413 0.010 21 0 "[ . 1 . 2 ]" 1
35 1 6 PRO HB2 1 34 PRO HB2 3.855 2.044 5.667 5.242 4.889 5.631 . 0 0 "[ . 1 . 2 ]" 1
36 1 6 PRO HB3 1 9 TYR QD 3.715 2.011 5.419 4.809 4.562 5.097 . 0 0 "[ . 1 . 2 ]" 1
37 1 6 PRO HB3 1 9 TYR QE 3.780 2.026 5.534 3.641 3.497 3.917 . 0 0 "[ . 1 . 2 ]" 1
38 1 6 PRO HD2 1 9 TYR QD 3.708 2.010 5.406 2.465 2.234 2.698 . 0 0 "[ . 1 . 2 ]" 1
39 1 6 PRO HD2 1 9 TYR QE 3.836 2.039 5.633 2.256 2.032 2.632 0.007 4 0 "[ . 1 . 2 ]" 1
40 1 6 PRO HD2 1 34 PRO HB3 3.480 . 5.003 4.971 4.781 5.012 0.009 7 0 "[ . 1 . 2 ]" 1
41 1 6 PRO HD2 1 35 ARG HG3 3.898 2.053 5.743 5.758 5.745 5.768 0.026 2 0 "[ . 1 . 2 ]" 1
42 1 6 PRO HD3 1 9 TYR QD 3.691 2.006 5.377 4.074 3.861 4.275 . 0 0 "[ . 1 . 2 ]" 1
43 1 6 PRO HD3 1 9 TYR QE 3.922 2.059 5.785 3.751 3.567 4.045 . 0 0 "[ . 1 . 2 ]" 1
44 1 6 PRO HD3 1 34 PRO HB3 4.072 2.093 6.050 6.027 5.792 6.067 0.017 4 0 "[ . 1 . 2 ]" 1
45 1 6 PRO HG2 1 9 TYR QD 3.103 . 4.336 4.011 3.669 4.327 . 0 0 "[ . 1 . 2 ]" 1
46 1 6 PRO HG2 1 9 TYR QE 3.255 . 4.605 2.177 1.988 2.345 . 0 0 "[ . 1 . 2 ]" 1
47 1 6 PRO HG3 1 9 TYR QD 3.590 . 5.198 4.940 4.693 5.200 0.002 19 0 "[ . 1 . 2 ]" 1
48 1 6 PRO HG3 1 9 TYR QE 3.670 2.001 5.339 3.692 3.526 3.854 . 0 0 "[ . 1 . 2 ]" 1
49 1 7 GLU H 1 8 GLY H 3.369 . 4.807 4.474 4.122 4.591 . 0 0 "[ . 1 . 2 ]" 1
50 1 7 GLU HA 1 8 GLY H 2.324 . 2.958 2.112 2.044 2.183 . 0 0 "[ . 1 . 2 ]" 1
51 1 7 GLU HA 1 9 TYR H 3.039 . 4.223 3.515 3.265 3.749 . 0 0 "[ . 1 . 2 ]" 1
52 1 7 GLU HB2 1 8 GLY H 3.360 . 4.791 4.257 2.869 4.484 . 0 0 "[ . 1 . 2 ]" 1
53 1 7 GLU HB3 1 8 GLY H 3.245 . 4.587 3.938 3.258 4.336 . 0 0 "[ . 1 . 2 ]" 1
54 1 7 GLU HG2 1 8 GLY H 3.314 . 4.710 4.255 3.267 4.713 0.003 11 0 "[ . 1 . 2 ]" 1
55 1 7 GLU HG3 1 8 GLY H 3.372 . 4.812 3.901 2.973 4.830 0.018 1 0 "[ . 1 . 2 ]" 1
56 1 8 GLY H 1 9 TYR H 3.137 . 4.396 2.146 1.864 2.638 0.014 19 0 "[ . 1 . 2 ]" 1
57 1 8 GLY HA2 1 9 TYR H 3.215 . 4.535 3.400 2.933 3.525 . 0 0 "[ . 1 . 2 ]" 1
58 1 8 GLY HA3 1 9 TYR H 3.214 . 4.532 3.145 2.944 3.532 . 0 0 "[ . 1 . 2 ]" 1
59 1 8 GLY HA3 1 23 HIS HD1 4.183 2.119 6.246 5.615 3.622 6.116 . 0 0 "[ . 1 . 2 ]" 1
60 1 9 TYR HA 1 10 GLU H 3.143 . 4.407 2.176 2.144 2.233 . 0 0 "[ . 1 . 2 ]" 1
61 1 9 TYR HA 1 23 HIS HA 3.991 2.075 5.907 2.873 2.810 2.926 . 0 0 "[ . 1 . 2 ]" 1
62 1 9 TYR HA 1 24 THR H 3.506 . 5.049 5.067 5.058 5.078 0.029 18 0 "[ . 1 . 2 ]" 1
63 1 9 TYR HB2 1 10 GLU H 3.598 . 5.212 4.094 3.837 4.199 . 0 0 "[ . 1 . 2 ]" 1
64 1 9 TYR HB2 1 21 PHE QD 3.215 . 4.535 4.436 4.093 4.541 0.006 2 0 "[ . 1 . 2 ]" 1
65 1 9 TYR HB3 1 10 GLU H 3.400 . 4.862 3.226 2.896 3.373 . 0 0 "[ . 1 . 2 ]" 1
66 1 9 TYR HB3 1 21 PHE QD 2.954 . 4.072 3.333 3.113 3.556 . 0 0 "[ . 1 . 2 ]" 1
67 1 9 TYR QD 1 23 HIS HA 3.445 . 4.941 4.015 3.934 4.103 . 0 0 "[ . 1 . 2 ]" 1
68 1 9 TYR QD 1 23 HIS HB2 4.055 2.090 6.020 2.079 2.068 2.090 0.022 15 0 "[ . 1 . 2 ]" 1
69 1 9 TYR QD 1 23 HIS HB3 3.825 2.036 5.613 2.623 2.214 2.887 . 0 0 "[ . 1 . 2 ]" 1
70 1 9 TYR QD 1 23 HIS HD1 4.094 2.099 6.089 4.749 4.458 5.015 . 0 0 "[ . 1 . 2 ]" 1
71 1 9 TYR QD 1 34 PRO HB2 3.954 2.066 5.843 3.865 3.718 4.193 . 0 0 "[ . 1 . 2 ]" 1
72 1 9 TYR QD 1 34 PRO HG3 3.532 . 5.095 3.143 2.720 3.723 . 0 0 "[ . 1 . 2 ]" 1
73 1 9 TYR QD 1 35 ARG HB2 3.724 2.013 5.435 5.432 5.262 5.457 0.021 7 0 "[ . 1 . 2 ]" 1
74 1 9 TYR QE 1 23 HIS HA 3.626 . 5.262 5.252 5.156 5.278 0.016 8 0 "[ . 1 . 2 ]" 1
75 1 9 TYR QE 1 23 HIS HB2 3.763 2.022 5.505 3.141 3.015 3.231 . 0 0 "[ . 1 . 2 ]" 1
76 1 9 TYR QE 1 23 HIS HB3 3.542 . 5.112 2.707 2.560 2.896 . 0 0 "[ . 1 . 2 ]" 1
77 1 9 TYR QE 1 23 HIS HD1 3.825 2.036 5.613 3.748 3.133 4.930 . 0 0 "[ . 1 . 2 ]" 1
78 1 9 TYR QE 1 34 PRO HB2 4.030 2.084 5.976 3.021 2.926 3.158 . 0 0 "[ . 1 . 2 ]" 1
79 1 9 TYR QE 1 34 PRO HD2 3.887 2.051 5.724 5.130 4.543 5.634 . 0 0 "[ . 1 . 2 ]" 1
80 1 9 TYR QE 1 34 PRO HD3 3.577 . 5.175 5.151 4.938 5.195 0.021 20 0 "[ . 1 . 2 ]" 1
81 1 9 TYR QE 1 34 PRO HG3 3.254 . 4.604 3.428 3.202 3.657 . 0 0 "[ . 1 . 2 ]" 1
82 1 9 TYR QE 1 35 ARG HB2 3.775 2.025 5.525 5.449 5.219 5.543 0.018 14 0 "[ . 1 . 2 ]" 1
83 1 10 GLU H 1 11 GLN H 3.812 2.033 5.590 4.472 4.432 4.512 . 0 0 "[ . 1 . 2 ]" 1
84 1 10 GLU H 1 22 LEU HB3 3.758 2.021 5.496 4.565 4.354 4.754 . 0 0 "[ . 1 . 2 ]" 1
85 1 10 GLU H 1 23 HIS HA 3.649 . 5.302 3.665 3.454 3.894 . 0 0 "[ . 1 . 2 ]" 1
86 1 10 GLU HA 1 11 GLN H 2.718 . 3.655 2.206 2.159 2.278 . 0 0 "[ . 1 . 2 ]" 1
87 1 10 GLU HB2 1 11 GLN H 3.214 . 4.533 3.030 2.841 3.247 . 0 0 "[ . 1 . 2 ]" 1
88 1 10 GLU HB3 1 11 GLN H 3.383 . 4.832 4.061 3.947 4.229 . 0 0 "[ . 1 . 2 ]" 1
89 1 10 GLU HG2 1 11 GLN H 3.814 2.034 5.594 5.103 4.997 5.409 . 0 0 "[ . 1 . 2 ]" 1
90 1 10 GLU HG2 1 22 LEU MD1 3.839 2.040 5.638 5.106 4.642 5.441 . 0 0 "[ . 1 . 2 ]" 1
91 1 10 GLU HG2 1 22 LEU MD2 4.102 2.101 6.104 5.379 4.634 5.890 . 0 0 "[ . 1 . 2 ]" 1
92 1 10 GLU HG3 1 22 LEU MD1 3.926 2.060 5.792 5.295 4.887 5.639 . 0 0 "[ . 1 . 2 ]" 1
93 1 10 GLU HG3 1 22 LEU MD2 4.170 2.116 6.224 4.935 4.574 5.202 . 0 0 "[ . 1 . 2 ]" 1
94 1 11 GLN H 1 12 ARG H 3.908 2.056 5.761 4.283 4.160 4.533 . 0 0 "[ . 1 . 2 ]" 1
95 1 11 GLN HA 1 12 ARG H 2.389 . 3.072 2.143 2.111 2.243 . 0 0 "[ . 1 . 2 ]" 1
96 1 11 GLN HA 1 21 PHE HA 4.072 2.093 6.050 3.235 2.804 3.795 . 0 0 "[ . 1 . 2 ]" 1
97 1 11 GLN HA 1 21 PHE QD 3.445 . 4.942 2.527 2.342 2.700 . 0 0 "[ . 1 . 2 ]" 1
98 1 11 GLN HA 1 21 PHE QE 3.845 2.041 5.648 2.899 2.554 3.276 . 0 0 "[ . 1 . 2 ]" 1
99 1 11 GLN HA 1 22 LEU H 3.970 2.070 5.870 4.068 3.681 4.526 . 0 0 "[ . 1 . 2 ]" 1
100 1 11 GLN HB2 1 12 ARG H 3.185 . 4.482 4.441 3.916 4.493 0.011 21 0 "[ . 1 . 2 ]" 1
101 1 11 GLN HB2 1 21 PHE QE 3.621 . 5.252 2.466 1.985 3.050 0.005 7 0 "[ . 1 . 2 ]" 1
102 1 11 GLN HB2 1 21 PHE HZ 3.522 . 5.077 4.584 3.901 5.079 0.002 13 0 "[ . 1 . 2 ]" 1
103 1 11 GLN HE21 1 13 THR MG 4.364 2.161 6.567 4.576 2.366 6.010 . 0 0 "[ . 1 . 2 ]" 1
104 1 11 GLN HE21 1 19 VAL HB 3.427 . 4.080 2.833 2.261 4.084 0.003 7 0 "[ . 1 . 2 ]" 1
105 1 11 GLN HE21 1 19 VAL MG1 3.953 2.066 4.567 2.921 2.286 3.567 . 0 0 "[ . 1 . 2 ]" 1
106 1 11 GLN HE21 1 19 VAL MG2 3.927 2.060 5.793 3.788 2.389 4.787 . 0 0 "[ . 1 . 2 ]" 1
107 1 11 GLN HG2 1 12 ARG H 2.776 . 3.758 3.611 3.324 3.780 0.023 5 0 "[ . 1 . 2 ]" 1
108 1 11 GLN HG2 1 21 PHE QE 3.303 . 4.690 2.561 1.914 4.004 0.003 19 0 "[ . 1 . 2 ]" 1
109 1 11 GLN HG2 1 21 PHE HZ 3.330 . 4.739 3.751 2.867 4.751 0.013 5 0 "[ . 1 . 2 ]" 1
110 1 12 ARG H 1 13 THR H 3.738 2.017 5.460 4.400 4.194 4.508 . 0 0 "[ . 1 . 2 ]" 1
111 1 12 ARG H 1 20 TYR QD 4.342 2.156 6.529 5.075 4.712 5.552 . 0 0 "[ . 1 . 2 ]" 1
112 1 12 ARG H 1 21 PHE HA 3.649 . 5.302 3.336 3.085 3.941 . 0 0 "[ . 1 . 2 ]" 1
113 1 12 ARG H 1 21 PHE QD 3.895 2.053 5.738 3.925 3.573 4.559 . 0 0 "[ . 1 . 2 ]" 1
114 1 12 ARG H 1 21 PHE QE 4.169 2.116 6.222 4.642 4.210 5.086 . 0 0 "[ . 1 . 2 ]" 1
115 1 12 ARG HA 1 13 THR H 2.534 . 3.330 2.129 2.060 2.246 . 0 0 "[ . 1 . 2 ]" 1
116 1 12 ARG HB2 1 13 THR H 3.886 2.051 5.721 4.090 3.878 4.299 . 0 0 "[ . 1 . 2 ]" 1
117 1 12 ARG HB2 1 20 TYR QD 3.699 2.007 5.390 4.778 3.964 5.218 . 0 0 "[ . 1 . 2 ]" 1
118 1 12 ARG HB2 1 20 TYR QE 4.031 2.084 5.978 4.454 4.026 4.834 . 0 0 "[ . 1 . 2 ]" 1
119 1 12 ARG HB3 1 13 THR H 3.611 . 5.235 4.016 3.467 4.242 . 0 0 "[ . 1 . 2 ]" 1
120 1 12 ARG HB3 1 20 TYR QE 4.138 2.109 6.168 3.663 3.247 4.050 . 0 0 "[ . 1 . 2 ]" 1
121 1 12 ARG HD2 1 13 THR H 3.694 2.006 5.383 4.952 4.620 5.388 0.005 2 0 "[ . 1 . 2 ]" 1
122 1 12 ARG HD2 1 20 TYR QE 4.235 2.131 6.338 3.783 2.591 4.015 . 0 0 "[ . 1 . 2 ]" 1
123 1 12 ARG HD2 1 22 LEU MD1 4.073 2.094 6.052 5.921 4.991 6.067 0.014 11 0 "[ . 1 . 2 ]" 1
124 1 12 ARG HD3 1 20 TYR QD 3.932 2.061 5.804 3.955 3.362 4.539 . 0 0 "[ . 1 . 2 ]" 1
125 1 12 ARG HD3 1 20 TYR QE 4.048 2.088 6.007 2.394 2.089 2.788 . 0 0 "[ . 1 . 2 ]" 1
126 1 12 ARG HD3 1 22 LEU MD1 3.909 2.056 5.763 5.521 5.068 5.784 0.022 10 0 "[ . 1 . 2 ]" 1
127 1 12 ARG HD3 1 22 LEU MD2 4.268 2.139 6.398 4.943 4.560 5.601 . 0 0 "[ . 1 . 2 ]" 1
128 1 12 ARG HG2 1 13 THR H 3.100 . 4.330 3.188 1.977 3.688 . 0 0 "[ . 1 . 2 ]" 1
129 1 12 ARG HG2 1 20 TYR QD 4.136 2.108 6.164 4.093 3.973 5.118 . 0 0 "[ . 1 . 2 ]" 1
130 1 12 ARG HG2 1 20 TYR QE 3.845 2.041 5.648 3.207 2.896 4.534 . 0 0 "[ . 1 . 2 ]" 1
131 1 12 ARG HG3 1 13 THR H 3.116 . 4.359 2.555 2.193 3.318 . 0 0 "[ . 1 . 2 ]" 1
132 1 12 ARG HG3 1 20 TYR QD 3.707 2.009 5.405 5.417 5.368 5.430 0.025 12 0 "[ . 1 . 2 ]" 1
133 1 12 ARG HG3 1 20 TYR QE 3.402 . 4.866 4.481 4.316 4.769 . 0 0 "[ . 1 . 2 ]" 1
134 1 13 THR H 1 14 THR H 4.196 2.122 6.270 4.170 3.901 4.492 . 0 0 "[ . 1 . 2 ]" 1
135 1 13 THR H 1 20 TYR QD 4.008 2.079 5.938 5.949 5.819 5.966 0.028 15 0 "[ . 1 . 2 ]" 1
136 1 13 THR H 1 20 TYR QE 4.080 2.095 6.064 5.482 5.262 5.730 . 0 0 "[ . 1 . 2 ]" 1
137 1 13 THR HA 1 14 THR H 3.364 . 4.798 2.159 2.130 2.260 . 0 0 "[ . 1 . 2 ]" 1
138 1 13 THR HA 1 19 VAL HA 4.000 2.077 5.923 2.459 2.130 3.031 . 0 0 "[ . 1 . 2 ]" 1
139 1 13 THR HA 1 19 VAL MG1 4.093 2.098 6.088 2.736 2.220 3.261 . 0 0 "[ . 1 . 2 ]" 1
140 1 13 THR HA 1 20 TYR H 3.515 . 5.064 3.640 3.145 4.518 . 0 0 "[ . 1 . 2 ]" 1
141 1 13 THR HA 1 20 TYR QD 3.906 2.055 5.757 4.569 4.085 5.761 0.004 20 0 "[ . 1 . 2 ]" 1
142 1 13 THR HA 1 20 TYR QE 4.148 2.111 6.185 4.780 4.239 6.057 . 0 0 "[ . 1 . 2 ]" 1
143 1 13 THR HB 1 14 THR H 3.793 2.029 5.558 4.053 3.467 4.350 . 0 0 "[ . 1 . 2 ]" 1
144 1 13 THR MG 1 14 THR H 3.919 2.058 5.779 3.183 2.524 4.020 . 0 0 "[ . 1 . 2 ]" 1
145 1 13 THR MG 1 19 VAL MG1 3.261 . 4.616 2.153 1.898 3.315 0.008 12 0 "[ . 1 . 2 ]" 1
146 1 13 THR MG 1 19 VAL MG2 3.880 2.049 5.710 4.368 4.168 5.513 . 0 0 "[ . 1 . 2 ]" 1
147 1 13 THR MG 1 20 TYR H 3.792 2.029 5.555 4.959 4.500 5.570 0.015 7 0 "[ . 1 . 2 ]" 1
148 1 14 THR H 1 18 GLN H 3.986 2.074 5.898 3.761 3.297 4.348 . 0 0 "[ . 1 . 2 ]" 1
149 1 14 THR H 1 19 VAL HA 3.967 2.069 5.864 3.511 3.106 4.005 . 0 0 "[ . 1 . 2 ]" 1
150 1 14 THR H 1 20 TYR QD 4.304 2.147 6.461 3.943 3.715 4.489 . 0 0 "[ . 1 . 2 ]" 1
151 1 14 THR H 1 20 TYR QE 4.436 2.177 6.694 3.561 2.995 4.689 . 0 0 "[ . 1 . 2 ]" 1
152 1 14 THR HA 1 20 TYR QE 3.821 2.036 5.606 4.202 3.813 4.476 . 0 0 "[ . 1 . 2 ]" 1
153 1 14 THR HB 1 15 VAL H 3.476 . 4.996 3.783 3.626 3.849 . 0 0 "[ . 1 . 2 ]" 1
154 1 14 THR HB 1 20 TYR QD 4.331 2.153 6.509 4.238 3.806 4.513 . 0 0 "[ . 1 . 2 ]" 1
155 1 14 THR HB 1 20 TYR QE 4.434 2.177 6.692 2.285 2.161 3.861 0.016 13 0 "[ . 1 . 2 ]" 1
156 1 14 THR MG 1 15 VAL H 3.999 2.077 5.922 3.854 2.284 4.016 . 0 0 "[ . 1 . 2 ]" 1
157 1 14 THR MG 1 20 TYR QD 3.553 . 5.132 2.595 2.405 3.104 . 0 0 "[ . 1 . 2 ]" 1
158 1 14 THR MG 1 20 TYR QE 3.598 . 5.211 2.013 1.976 2.241 0.008 14 0 "[ . 1 . 2 ]" 1
159 1 14 THR MG 1 31 TRP HH2 3.434 . 4.922 4.381 4.073 4.949 0.027 20 0 "[ . 1 . 2 ]" 1
160 1 14 THR MG 1 31 TRP HZ3 3.713 2.011 5.415 4.311 3.975 5.356 . 0 0 "[ . 1 . 2 ]" 1
161 1 15 VAL H 1 16 GLN H 2.793 . 3.787 2.694 2.567 2.837 . 0 0 "[ . 1 . 2 ]" 1
162 1 15 VAL HA 1 16 GLN H 3.639 . 5.285 3.420 3.378 3.459 . 0 0 "[ . 1 . 2 ]" 1
163 1 15 VAL HB 1 16 GLN H 2.817 . 3.831 3.399 2.864 3.854 0.024 4 0 "[ . 1 . 2 ]" 1
164 1 15 VAL MG1 1 16 GLN H 3.802 2.031 5.573 3.788 2.313 4.154 . 0 0 "[ . 1 . 2 ]" 1
165 1 15 VAL MG2 1 16 GLN H 3.482 . 5.007 3.277 2.300 4.013 . 0 0 "[ . 1 . 2 ]" 1
166 1 16 GLN HA 1 17 GLY H 3.250 . 4.595 3.495 3.429 3.557 . 0 0 "[ . 1 . 2 ]" 1
167 1 16 GLN HB2 1 17 GLY H 3.935 2.062 5.808 4.024 3.049 4.206 . 0 0 "[ . 1 . 2 ]" 1
168 1 16 GLN HB3 1 17 GLY H 3.263 . 4.619 2.937 2.559 3.946 . 0 0 "[ . 1 . 2 ]" 1
169 1 16 GLN HB3 1 20 TYR QE 4.208 2.125 6.291 4.835 4.557 6.299 0.009 20 0 "[ . 1 . 2 ]" 1
170 1 16 GLN HG2 1 17 GLY H 3.810 2.033 5.586 4.767 4.411 5.189 . 0 0 "[ . 1 . 2 ]" 1
171 1 16 GLN HG2 1 20 TYR QD 3.808 2.033 5.584 5.602 5.592 5.614 0.030 9 0 "[ . 1 . 2 ]" 1
172 1 16 GLN HG3 1 17 GLY H 3.556 . 5.138 3.930 3.455 5.148 0.011 20 0 "[ . 1 . 2 ]" 1
173 1 17 GLY H 1 18 GLN H 3.227 . 4.556 2.323 2.168 2.518 . 0 0 "[ . 1 . 2 ]" 1
174 1 17 GLY HA2 1 18 GLN H 3.584 . 5.187 3.226 2.947 3.444 . 0 0 "[ . 1 . 2 ]" 1
175 1 17 GLY HA3 1 18 GLN H 3.599 . 5.214 3.295 3.033 3.476 . 0 0 "[ . 1 . 2 ]" 1
176 1 18 GLN HA 1 19 VAL H 2.308 . 2.929 2.227 2.143 2.304 . 0 0 "[ . 1 . 2 ]" 1
177 1 18 GLN HB2 1 19 VAL H 3.134 . 4.390 3.801 3.532 4.277 . 0 0 "[ . 1 . 2 ]" 1
178 1 18 GLN HB2 1 20 TYR QD 3.870 2.047 5.692 3.873 2.439 4.423 . 0 0 "[ . 1 . 2 ]" 1
179 1 18 GLN HB2 1 20 TYR QE 4.006 2.078 5.934 5.257 3.798 5.820 . 0 0 "[ . 1 . 2 ]" 1
180 1 18 GLN HB2 1 31 TRP HH2 3.129 . 4.382 2.650 2.359 3.022 . 0 0 "[ . 1 . 2 ]" 1
181 1 18 GLN HB2 1 31 TRP HZ2 3.709 2.010 5.408 4.938 4.644 5.411 0.004 9 0 "[ . 1 . 2 ]" 1
182 1 18 GLN HB2 1 31 TRP HZ3 2.956 . 4.076 2.251 1.848 3.406 . 0 0 "[ . 1 . 2 ]" 1
183 1 18 GLN HB3 1 19 VAL H 4.080 2.095 6.065 3.006 2.799 3.232 . 0 0 "[ . 1 . 2 ]" 1
184 1 18 GLN HB3 1 31 TRP HZ2 3.474 . 4.993 4.855 4.252 5.005 0.011 4 0 "[ . 1 . 2 ]" 1
185 1 18 GLN HB3 1 31 TRP HZ3 3.187 . 4.484 1.885 1.863 1.956 0.027 6 0 "[ . 1 . 2 ]" 1
186 1 18 GLN HE22 1 31 TRP HZ2 3.949 2.065 5.832 3.702 2.924 5.838 0.005 8 0 "[ . 1 . 2 ]" 1
187 1 18 GLN HG2 1 19 VAL H 3.481 . 5.006 4.706 4.421 5.010 0.004 9 0 "[ . 1 . 2 ]" 1
188 1 18 GLN HG2 1 31 TRP HH2 3.427 . 4.909 3.935 2.462 4.596 . 0 0 "[ . 1 . 2 ]" 1
189 1 18 GLN HG2 1 31 TRP HZ2 4.047 2.088 6.006 5.510 3.438 6.029 0.023 6 0 "[ . 1 . 2 ]" 1
190 1 18 GLN HG2 1 31 TRP HZ3 3.166 . 4.448 4.089 3.550 4.479 0.031 9 0 "[ . 1 . 2 ]" 1
191 1 18 GLN HG3 1 31 TRP HZ3 2.976 . 4.112 4.086 3.560 4.173 0.060 6 0 "[ . 1 . 2 ]" 1
192 1 19 VAL HA 1 20 TYR H 2.441 . 3.164 2.192 2.150 2.242 . 0 0 "[ . 1 . 2 ]" 1
193 1 19 VAL HB 1 20 TYR H 2.739 . 3.691 3.227 2.945 3.699 0.007 9 0 "[ . 1 . 2 ]" 1
194 1 19 VAL HB 1 21 PHE QE 3.459 . 4.966 4.588 4.434 4.677 . 0 0 "[ . 1 . 2 ]" 1
195 1 19 VAL HB 1 21 PHE HZ 3.436 . 4.925 4.912 4.760 4.942 0.017 5 0 "[ . 1 . 2 ]" 1
196 1 19 VAL MG1 1 20 TYR H 3.351 . 4.775 3.916 3.799 4.056 . 0 0 "[ . 1 . 2 ]" 1
197 1 19 VAL MG1 1 21 PHE QE 3.873 2.048 5.698 5.057 4.809 5.213 . 0 0 "[ . 1 . 2 ]" 1
198 1 19 VAL MG1 1 21 PHE HZ 3.716 2.011 5.420 5.188 4.893 5.359 . 0 0 "[ . 1 . 2 ]" 1
199 1 19 VAL MG2 1 20 TYR H 3.284 . 4.657 3.987 3.760 4.235 . 0 0 "[ . 1 . 2 ]" 1
200 1 19 VAL MG2 1 21 PHE QD 3.872 2.047 5.697 4.399 3.865 4.836 . 0 0 "[ . 1 . 2 ]" 1
201 1 19 VAL MG2 1 21 PHE QE 3.716 2.011 5.420 3.756 3.238 4.218 . 0 0 "[ . 1 . 2 ]" 1
202 1 19 VAL MG2 1 21 PHE HZ 3.434 . 4.921 4.161 3.641 4.757 . 0 0 "[ . 1 . 2 ]" 1
203 1 20 TYR HA 1 21 PHE H 3.068 . 4.275 2.132 2.102 2.163 . 0 0 "[ . 1 . 2 ]" 1
204 1 20 TYR HA 1 21 PHE QD 3.247 . 4.590 4.495 4.233 4.599 0.009 10 0 "[ . 1 . 2 ]" 1
205 1 20 TYR HA 1 31 TRP HZ3 3.591 . 5.199 4.268 3.518 4.833 . 0 0 "[ . 1 . 2 ]" 1
206 1 20 TYR HB2 1 21 PHE H 3.330 . 4.738 3.195 3.115 3.303 . 0 0 "[ . 1 . 2 ]" 1
207 1 20 TYR HB2 1 31 TRP HA 4.135 2.108 6.161 4.442 4.176 4.702 . 0 0 "[ . 1 . 2 ]" 1
208 1 20 TYR HB2 1 31 TRP HE3 3.433 . 4.920 4.773 4.265 4.936 0.016 15 0 "[ . 1 . 2 ]" 1
209 1 20 TYR HB3 1 21 PHE H 3.354 . 4.780 4.057 3.977 4.132 . 0 0 "[ . 1 . 2 ]" 1
210 1 20 TYR HB3 1 31 TRP HA 4.243 2.133 6.353 4.040 3.860 4.357 . 0 0 "[ . 1 . 2 ]" 1
211 1 20 TYR HB3 1 31 TRP HE3 3.650 . 5.303 3.604 3.220 3.776 . 0 0 "[ . 1 . 2 ]" 1
212 1 20 TYR QD 1 21 PHE H 3.661 . 5.323 4.431 4.328 4.546 . 0 0 "[ . 1 . 2 ]" 1
213 1 20 TYR QD 1 22 LEU HB2 3.949 2.065 4.257 3.778 3.494 4.030 . 0 0 "[ . 1 . 2 ]" 1
214 1 20 TYR QD 1 22 LEU MD1 4.242 2.133 6.351 3.979 3.818 4.172 . 0 0 "[ . 1 . 2 ]" 1
215 1 20 TYR QD 1 22 LEU MD2 4.200 2.123 6.276 2.093 2.082 2.110 0.041 17 0 "[ . 1 . 2 ]" 1
216 1 20 TYR QD 1 22 LEU HG 3.745 2.018 5.471 2.733 2.533 3.074 . 0 0 "[ . 1 . 2 ]" 1
217 1 20 TYR QD 1 29 SER HA 4.285 2.143 6.427 4.245 4.096 4.400 . 0 0 "[ . 1 . 2 ]" 1
218 1 20 TYR QD 1 29 SER HB2 3.503 . 5.044 4.385 4.205 4.677 . 0 0 "[ . 1 . 2 ]" 1
219 1 20 TYR QD 1 29 SER HB3 3.455 . 4.959 4.566 4.426 4.781 . 0 0 "[ . 1 . 2 ]" 1
220 1 20 TYR QD 1 31 TRP HH2 3.754 2.020 5.488 4.513 3.864 4.751 . 0 0 "[ . 1 . 2 ]" 1
221 1 20 TYR QD 1 31 TRP HZ2 4.227 2.129 6.324 6.291 5.966 6.339 0.015 6 0 "[ . 1 . 2 ]" 1
222 1 20 TYR QD 1 31 TRP HZ3 3.553 . 5.133 3.581 2.846 3.939 . 0 0 "[ . 1 . 2 ]" 1
223 1 20 TYR QE 1 22 LEU HB2 3.954 2.066 4.231 4.227 3.967 4.251 0.019 15 0 "[ . 1 . 2 ]" 1
224 1 20 TYR QE 1 22 LEU MD1 4.048 2.088 6.008 4.227 4.022 4.364 . 0 0 "[ . 1 . 2 ]" 1
225 1 20 TYR QE 1 22 LEU MD2 3.966 2.069 5.864 3.574 3.406 3.679 . 0 0 "[ . 1 . 2 ]" 1
226 1 20 TYR QE 1 22 LEU HG 3.669 2.000 5.337 2.926 2.760 3.043 . 0 0 "[ . 1 . 2 ]" 1
227 1 20 TYR QE 1 29 SER HB2 3.838 2.040 5.637 5.654 5.642 5.665 0.028 19 0 "[ . 1 . 2 ]" 1
228 1 20 TYR QE 1 29 SER HB3 3.758 2.021 5.496 5.502 5.469 5.515 0.019 17 0 "[ . 1 . 2 ]" 1
229 1 21 PHE H 1 30 THR H 3.864 2.045 5.682 3.106 2.879 3.443 . 0 0 "[ . 1 . 2 ]" 1
230 1 21 PHE HA 1 22 LEU H 3.306 . 4.695 2.114 2.098 2.133 . 0 0 "[ . 1 . 2 ]" 1
231 1 21 PHE HB2 1 22 LEU H 3.861 2.045 5.677 4.455 4.425 4.482 . 0 0 "[ . 1 . 2 ]" 1
232 1 21 PHE HB2 1 28 VAL MG1 4.028 2.083 5.973 4.030 3.787 4.163 . 0 0 "[ . 1 . 2 ]" 1
233 1 21 PHE HB2 1 30 THR MG 3.489 . 5.019 3.216 2.161 4.909 . 0 0 "[ . 1 . 2 ]" 1
234 1 21 PHE HB3 1 22 LEU H 3.711 2.010 5.412 3.628 3.546 3.693 . 0 0 "[ . 1 . 2 ]" 1
235 1 21 PHE HB3 1 28 VAL HB 3.858 2.044 5.673 5.702 5.694 5.717 0.045 10 0 "[ . 1 . 2 ]" 1
236 1 21 PHE HB3 1 30 THR MG 3.804 2.032 5.577 4.087 3.164 5.581 0.004 8 0 "[ . 1 . 2 ]" 1
237 1 21 PHE QD 1 30 THR H 4.236 2.131 6.341 5.408 5.229 5.533 . 0 0 "[ . 1 . 2 ]" 1
238 1 21 PHE QD 1 32 HIS H 3.977 2.072 5.882 4.498 4.213 4.754 . 0 0 "[ . 1 . 2 ]" 1
239 1 21 PHE QD 1 33 ASP H 4.049 2.088 6.009 3.453 3.275 3.656 . 0 0 "[ . 1 . 2 ]" 1
240 1 21 PHE QD 1 33 ASP HA 3.595 . 5.207 2.126 1.978 2.391 0.005 13 0 "[ . 1 . 2 ]" 1
241 1 21 PHE QD 1 33 ASP HB2 3.876 2.048 5.704 3.840 3.631 4.123 . 0 0 "[ . 1 . 2 ]" 1
242 1 21 PHE QD 1 34 PRO HG3 3.182 . 4.475 4.020 3.853 4.319 . 0 0 "[ . 1 . 2 ]" 1
243 1 21 PHE QD 1 36 ILE HG12 3.881 2.049 5.712 5.732 5.724 5.738 0.026 20 0 "[ . 1 . 2 ]" 1
244 1 21 PHE QD 1 36 ILE QG 4.007 2.079 5.936 5.270 5.188 5.333 . 0 0 "[ . 1 . 2 ]" 1
245 1 21 PHE QE 1 32 HIS HA 3.665 . 5.331 4.600 4.206 4.837 . 0 0 "[ . 1 . 2 ]" 1
246 1 21 PHE QE 1 33 ASP H 4.033 2.085 5.981 3.174 2.897 3.468 . 0 0 "[ . 1 . 2 ]" 1
247 1 21 PHE QE 1 33 ASP HA 3.606 . 5.225 2.388 2.194 2.628 . 0 0 "[ . 1 . 2 ]" 1
248 1 21 PHE QE 1 33 ASP HB2 3.938 2.063 5.813 2.208 2.054 2.483 0.009 3 0 "[ . 1 . 2 ]" 1
249 1 21 PHE QE 1 34 PRO HD3 3.604 . 5.223 3.778 3.563 3.982 . 0 0 "[ . 1 . 2 ]" 1
250 1 21 PHE QE 1 36 ILE HG13 3.832 2.038 5.625 5.635 5.628 5.644 0.019 20 0 "[ . 1 . 2 ]" 1
251 1 21 PHE HZ 1 33 ASP HA 3.541 . 5.111 4.043 3.825 4.207 . 0 0 "[ . 1 . 2 ]" 1
252 1 21 PHE HZ 1 33 ASP HB2 3.695 2.007 5.384 3.713 3.076 3.958 . 0 0 "[ . 1 . 2 ]" 1
253 1 21 PHE HZ 1 34 PRO HD3 3.488 . 5.017 4.929 4.690 5.028 0.011 7 0 "[ . 1 . 2 ]" 1
254 1 22 LEU HA 1 23 HIS H 3.623 . 5.256 1.985 1.978 2.007 0.012 6 0 "[ . 1 . 2 ]" 1
255 1 22 LEU HA 1 30 THR H 4.307 2.148 6.467 4.025 3.883 4.139 . 0 0 "[ . 1 . 2 ]" 1
256 1 22 LEU HB2 1 23 HIS H 3.947 2.065 5.829 4.192 4.162 4.222 . 0 0 "[ . 1 . 2 ]" 1
257 1 22 LEU HB2 1 29 SER HA 4.175 2.117 6.233 4.888 4.850 4.937 . 0 0 "[ . 1 . 2 ]" 1
258 1 22 LEU HB3 1 23 HIS H 3.728 2.014 5.441 3.101 3.044 3.154 . 0 0 "[ . 1 . 2 ]" 1
259 1 22 LEU MD1 1 23 HIS H 3.970 2.070 5.870 2.713 2.649 2.775 . 0 0 "[ . 1 . 2 ]" 1
260 1 22 LEU MD1 1 24 THR HA 4.137 2.108 6.165 4.471 4.236 4.669 . 0 0 "[ . 1 . 2 ]" 1
261 1 22 LEU MD1 1 24 THR HB 3.668 2.000 5.335 4.465 3.437 5.334 . 0 0 "[ . 1 . 2 ]" 1
262 1 22 LEU MD1 1 29 SER HB2 3.904 2.055 5.754 3.453 3.425 3.499 . 0 0 "[ . 1 . 2 ]" 1
263 1 22 LEU MD1 1 29 SER HB3 4.005 2.078 5.932 2.066 2.056 2.079 0.022 19 0 "[ . 1 . 2 ]" 1
264 1 22 LEU MD2 1 23 HIS H 3.671 2.001 5.340 3.258 3.156 3.351 . 0 0 "[ . 1 . 2 ]" 1
265 1 22 LEU MD2 1 24 THR HA 4.272 2.140 6.404 6.307 6.075 6.413 0.010 2 0 "[ . 1 . 2 ]" 1
266 1 22 LEU MD2 1 29 SER HB2 3.348 . 4.769 2.541 2.421 2.704 . 0 0 "[ . 1 . 2 ]" 1
267 1 22 LEU MD2 1 29 SER HB3 3.642 . 5.291 2.286 2.139 2.448 . 0 0 "[ . 1 . 2 ]" 1
268 1 22 LEU HG 1 23 HIS H 3.382 . 4.831 4.847 4.839 4.853 0.023 10 0 "[ . 1 . 2 ]" 1
269 1 22 LEU HG 1 30 THR H 3.647 . 5.298 5.324 5.311 5.333 0.035 14 0 "[ . 1 . 2 ]" 1
270 1 23 HIS H 1 29 SER HA 3.964 2.069 5.859 4.230 4.100 4.328 . 0 0 "[ . 1 . 2 ]" 1
271 1 23 HIS HA 1 24 THR H 2.339 . 2.985 2.295 2.268 2.344 . 0 0 "[ . 1 . 2 ]" 1
272 1 23 HIS HB2 1 24 THR H 3.679 2.003 5.355 4.473 4.361 4.574 . 0 0 "[ . 1 . 2 ]" 1
273 1 23 HIS HB2 1 28 VAL H 3.745 2.018 5.472 5.097 4.975 5.248 . 0 0 "[ . 1 . 2 ]" 1
274 1 23 HIS HB2 1 28 VAL HB 3.522 . 5.078 3.516 3.480 3.530 . 0 0 "[ . 1 . 2 ]" 1
275 1 23 HIS HB2 1 28 VAL MG1 4.093 2.098 6.088 4.108 4.010 4.177 . 0 0 "[ . 1 . 2 ]" 1
276 1 23 HIS HB2 1 28 VAL MG2 4.022 2.082 5.961 4.338 4.088 4.419 . 0 0 "[ . 1 . 2 ]" 1
277 1 23 HIS HB3 1 24 THR H 3.629 . 5.266 4.573 4.512 4.672 . 0 0 "[ . 1 . 2 ]" 1
278 1 23 HIS HB3 1 28 VAL H 3.962 2.068 5.856 3.609 3.475 3.781 . 0 0 "[ . 1 . 2 ]" 1
279 1 23 HIS HE1 1 25 GLN HB2 2.297 . 2.910 2.769 2.504 2.915 0.004 18 0 "[ . 1 . 2 ]" 1
280 1 23 HIS HE1 1 25 GLN HG2 3.184 . 4.480 4.023 3.613 4.234 . 0 0 "[ . 1 . 2 ]" 1
281 1 23 HIS HE1 1 25 GLN HG3 3.151 . 4.421 4.428 4.368 4.443 0.022 16 0 "[ . 1 . 2 ]" 1
282 1 23 HIS HE1 1 26 THR MG 2.746 . 3.704 3.723 3.712 3.732 0.028 13 0 "[ . 1 . 2 ]" 1
283 1 24 THR H 1 25 GLN H 3.575 . 5.170 3.679 3.559 3.749 . 0 0 "[ . 1 . 2 ]" 1
284 1 24 THR HA 1 25 GLN H 3.273 . 4.638 2.368 2.307 2.434 . 0 0 "[ . 1 . 2 ]" 1
285 1 24 THR HB 1 25 GLN H 3.622 . 5.255 4.407 4.169 4.597 . 0 0 "[ . 1 . 2 ]" 1
286 1 24 THR MG 1 25 GLN H 3.786 2.027 5.544 4.103 3.716 4.283 . 0 0 "[ . 1 . 2 ]" 1
287 1 25 GLN H 1 26 THR H 3.937 2.062 5.812 2.046 2.027 2.058 0.036 19 0 "[ . 1 . 2 ]" 1
288 1 25 GLN HA 1 26 THR H 3.749 2.019 5.478 3.486 3.436 3.508 . 0 0 "[ . 1 . 2 ]" 1
289 1 25 GLN HB2 1 26 THR H 3.589 . 5.196 3.711 3.410 4.156 . 0 0 "[ . 1 . 2 ]" 1
290 1 25 GLN HB2 1 26 THR MG 3.384 . 4.833 4.235 4.037 4.444 . 0 0 "[ . 1 . 2 ]" 1
291 1 25 GLN HG2 1 26 THR H 3.260 . 4.613 3.536 3.140 3.960 . 0 0 "[ . 1 . 2 ]" 1
292 1 25 GLN HG2 1 26 THR MG 3.826 2.037 5.616 2.430 2.033 3.150 0.004 17 0 "[ . 1 . 2 ]" 1
293 1 25 GLN HG3 1 26 THR H 3.332 . 4.742 4.570 4.343 4.745 0.003 14 0 "[ . 1 . 2 ]" 1
294 1 25 GLN HG3 1 26 THR MG 3.758 2.021 5.495 3.935 3.589 4.565 . 0 0 "[ . 1 . 2 ]" 1
295 1 26 THR H 1 27 GLY H 3.362 . 4.795 2.243 1.913 2.388 0.016 19 0 "[ . 1 . 2 ]" 1
296 1 26 THR HA 1 27 GLY H 2.142 . 2.642 2.693 2.680 2.703 0.061 7 0 "[ . 1 . 2 ]" 1
297 1 26 THR HA 1 28 VAL H 3.731 2.015 5.448 5.431 5.265 5.468 0.020 21 0 "[ . 1 . 2 ]" 1
298 1 26 THR HB 1 27 GLY H 2.946 . 4.058 4.125 4.100 4.135 0.077 19 0 "[ . 1 . 2 ]" 1
299 1 26 THR HB 1 28 VAL H 3.810 2.033 5.586 5.589 5.526 5.641 0.055 10 0 "[ . 1 . 2 ]" 1
300 1 26 THR MG 1 27 GLY H 3.709 2.010 5.409 3.993 3.332 4.208 . 0 0 "[ . 1 . 2 ]" 1
301 1 26 THR MG 1 28 VAL MG2 3.822 2.036 5.609 4.028 2.036 4.725 . 0 0 "[ . 1 . 2 ]" 1
302 1 27 GLY H 1 28 VAL H 3.168 . 4.451 3.264 3.112 3.347 . 0 0 "[ . 1 . 2 ]" 1
303 1 27 GLY HA2 1 28 VAL H 3.561 . 5.147 2.500 2.446 2.592 . 0 0 "[ . 1 . 2 ]" 1
304 1 27 GLY HA3 1 28 VAL H 3.559 . 5.143 3.589 3.566 3.624 . 0 0 "[ . 1 . 2 ]" 1
305 1 28 VAL H 1 29 SER H 3.578 2.039 5.177 4.324 4.252 4.385 . 0 0 "[ . 1 . 2 ]" 1
306 1 28 VAL HA 1 29 SER H 2.416 . 3.121 2.032 1.988 2.094 . 0 0 "[ . 1 . 2 ]" 1
307 1 28 VAL HB 1 29 SER H 3.214 . 4.533 4.357 4.297 4.475 . 0 0 "[ . 1 . 2 ]" 1
308 1 28 VAL HB 1 30 THR MG 3.823 2.036 5.610 4.529 4.303 4.874 . 0 0 "[ . 1 . 2 ]" 1
309 1 28 VAL MG1 1 29 SER H 2.823 . 3.840 2.888 2.746 3.000 . 0 0 "[ . 1 . 2 ]" 1
310 1 28 VAL MG1 1 30 THR MG 3.795 2.030 5.560 2.107 2.027 2.225 0.003 11 0 "[ . 1 . 2 ]" 1
311 1 28 VAL MG2 1 29 SER H 2.764 . 3.737 3.778 3.758 3.789 0.053 16 0 "[ . 1 . 2 ]" 1
312 1 28 VAL MG2 1 30 THR MG 3.877 2.049 5.705 3.899 3.570 4.104 . 0 0 "[ . 1 . 2 ]" 1
313 1 28 VAL MG2 1 32 HIS HD2 4.323 2.151 6.494 6.500 6.492 6.509 0.015 10 0 "[ . 1 . 2 ]" 1
314 1 28 VAL MG2 1 32 HIS HE1 4.312 2.149 6.475 6.465 6.176 6.488 0.014 4 0 "[ . 1 . 2 ]" 1
315 1 29 SER HA 1 30 THR H 3.611 . 5.235 2.133 2.108 2.157 . 0 0 "[ . 1 . 2 ]" 1
316 1 29 SER HB2 1 30 THR H 3.899 2.054 5.745 3.634 3.496 3.762 . 0 0 "[ . 1 . 2 ]" 1
317 1 29 SER HB3 1 30 THR H 3.816 2.034 5.598 4.248 4.154 4.329 . 0 0 "[ . 1 . 2 ]" 1
318 1 30 THR HA 1 31 TRP H 2.877 . 3.937 2.223 2.193 2.250 . 0 0 "[ . 1 . 2 ]" 1
319 1 30 THR HA 1 32 HIS HD2 3.548 . 5.123 4.472 4.070 4.700 . 0 0 "[ . 1 . 2 ]" 1
320 1 30 THR HB 1 31 TRP H 3.406 . 4.872 3.558 2.763 3.982 . 0 0 "[ . 1 . 2 ]" 1
321 1 30 THR HB 1 32 HIS HD2 3.933 2.062 5.805 3.051 2.057 3.794 0.005 1 0 "[ . 1 . 2 ]" 1
322 1 30 THR MG 1 31 TRP H 3.788 2.028 5.547 3.590 3.410 3.741 . 0 0 "[ . 1 . 2 ]" 1
323 1 30 THR MG 1 32 HIS H 3.731 2.015 5.448 3.107 2.513 4.064 . 0 0 "[ . 1 . 2 ]" 1
324 1 30 THR MG 1 32 HIS HD2 4.322 2.151 6.493 2.749 2.437 3.283 . 0 0 "[ . 1 . 2 ]" 1
325 1 31 TRP H 1 32 HIS H 3.410 . 4.879 2.508 2.345 2.618 . 0 0 "[ . 1 . 2 ]" 1
326 1 31 TRP HA 1 32 HIS H 4.043 2.087 6.000 3.490 3.451 3.520 . 0 0 "[ . 1 . 2 ]" 1
327 1 31 TRP HB2 1 32 HIS H 3.818 2.035 5.601 2.934 2.690 3.282 . 0 0 "[ . 1 . 2 ]" 1
328 1 31 TRP HB3 1 32 HIS H 3.073 . 4.282 3.709 3.397 3.926 . 0 0 "[ . 1 . 2 ]" 1
329 1 32 HIS HA 1 33 ASP H 2.909 . 3.993 2.154 2.114 2.185 . 0 0 "[ . 1 . 2 ]" 1
330 1 32 HIS HB2 1 33 ASP H 3.269 . 4.630 3.189 3.019 3.345 . 0 0 "[ . 1 . 2 ]" 1
331 1 32 HIS HB3 1 33 ASP H 3.490 . 5.020 4.287 4.185 4.369 . 0 0 "[ . 1 . 2 ]" 1
332 1 33 ASP HA 1 34 PRO HD3 2.427 . 3.140 1.991 1.774 2.245 . 0 0 "[ . 1 . 2 ]" 1
333 1 33 ASP HA 1 35 ARG H 3.732 2.015 5.449 3.819 3.639 3.914 . 0 0 "[ . 1 . 2 ]" 1
334 1 33 ASP HB2 1 34 PRO HD3 3.624 . 5.257 4.404 4.150 4.678 . 0 0 "[ . 1 . 2 ]" 1
335 1 33 ASP HB3 1 34 PRO HD2 4.915 2.288 7.541 4.454 4.129 4.807 . 0 0 "[ . 1 . 2 ]" 1
336 1 33 ASP HB3 1 34 PRO HD3 3.811 2.033 5.589 4.723 4.522 4.966 . 0 0 "[ . 1 . 2 ]" 1
337 1 33 ASP HB3 1 36 ILE HB 3.742 2.017 5.466 3.852 3.551 4.268 . 0 0 "[ . 1 . 2 ]" 1
338 1 33 ASP HB3 1 36 ILE MD 3.876 2.048 5.704 2.317 2.045 2.580 0.003 3 0 "[ . 1 . 2 ]" 1
339 1 33 ASP HB3 1 36 ILE HG13 3.525 . 5.083 2.351 2.088 2.636 . 0 0 "[ . 1 . 2 ]" 1
340 1 33 ASP HB3 1 36 ILE MG 4.735 2.247 7.224 3.834 3.132 4.218 . 0 0 "[ . 1 . 2 ]" 1
341 1 34 PRO HA 1 35 ARG H 3.349 . 4.771 3.389 3.372 3.408 . 0 0 "[ . 1 . 2 ]" 1
342 1 34 PRO HA 1 36 ILE H 2.493 . 3.256 3.295 3.282 3.309 0.053 21 0 "[ . 1 . 2 ]" 1
343 1 34 PRO HD2 1 35 ARG H 3.817 2.035 5.600 2.547 2.367 2.711 . 0 0 "[ . 1 . 2 ]" 1
344 1 34 PRO HD3 1 35 ARG H 3.680 2.003 5.357 3.753 3.630 3.880 . 0 0 "[ . 1 . 2 ]" 1
345 1 35 ARG H 1 36 ILE H 2.816 . 3.828 2.247 2.167 2.335 . 0 0 "[ . 1 . 2 ]" 1
346 1 35 ARG HA 1 36 ILE H 2.967 . 4.096 3.255 3.169 3.326 . 0 0 "[ . 1 . 2 ]" 1
347 1 35 ARG HB2 1 36 ILE H 2.860 . 3.906 3.951 3.943 3.961 0.056 8 0 "[ . 1 . 2 ]" 1
348 1 35 ARG HB3 1 36 ILE H 3.082 . 4.299 3.256 3.175 3.358 . 0 0 "[ . 1 . 2 ]" 1
349 1 35 ARG HG3 1 36 ILE H 3.232 . 4.564 4.564 4.505 4.597 0.033 21 0 "[ . 1 . 2 ]" 1
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