NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
390263 |
1oef   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1oef
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 320
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 4.432
_Distance_constraint_stats_list.Viol_max 0.124
_Distance_constraint_stats_list.Viol_rms 0.0055
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0177
_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 SER 0.004 0.004 5 0 "[ .]"
1 2 TRP 0.117 0.113 3 0 "[ .]"
1 3 PHE 0.008 0.008 5 0 "[ .]"
1 4 GLU 0.026 0.026 5 0 "[ .]"
1 5 PRO 0.131 0.088 5 0 "[ .]"
1 6 LEU 0.125 0.113 3 0 "[ .]"
1 7 VAL 0.005 0.005 1 0 "[ .]"
1 8 GLU 0.000 0.000 4 0 "[ .]"
1 9 ASP 0.017 0.011 2 0 "[ .]"
1 10 MET 0.173 0.124 3 0 "[ .]"
1 11 GLN 0.117 0.039 4 0 "[ .]"
1 12 ARG 0.115 0.039 4 0 "[ .]"
1 13 GLN 0.018 0.007 3 0 "[ .]"
1 14 TRP 0.145 0.124 3 0 "[ .]"
1 15 ALA 0.000 0.000 . 0 "[ .]"
1 16 GLY 0.000 0.000 . 0 "[ .]"
1 17 LEU 0.129 0.041 3 0 "[ .]"
1 18 VAL 0.003 0.003 1 0 "[ .]"
1 19 GLU 0.000 0.000 . 0 "[ .]"
1 20 LYS 0.061 0.018 2 0 "[ .]"
1 21 VAL 0.019 0.007 5 0 "[ .]"
1 22 GLN 0.008 0.005 2 0 "[ .]"
1 23 ALA 0.040 0.033 1 0 "[ .]"
1 24 ALA 0.058 0.033 1 0 "[ .]"
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 SER HB2 1 3 PHE QD 5.000 . 7.600 5.156 3.575 6.506 . 0 0 "[ .]" 1
2 1 1 SER HB2 1 3 PHE QE 5.000 . 7.800 5.424 3.628 6.060 . 0 0 "[ .]" 1
3 1 1 SER HB3 1 2 TRP HD1 5.000 . 6.500 5.342 3.503 6.504 0.004 5 0 "[ .]" 1
4 1 1 SER HB3 1 3 PHE QD 5.000 . 7.600 5.220 4.188 6.172 . 0 0 "[ .]" 1
5 1 1 SER HB3 1 3 PHE QE 5.000 . 7.650 5.197 3.950 6.258 . 0 0 "[ .]" 1
6 1 2 TRP HA 1 2 TRP HB2 2.500 . 3.080 2.542 2.406 2.789 . 0 0 "[ .]" 1
7 1 2 TRP HA 1 2 TRP HB3 2.500 . 3.080 2.671 2.461 3.065 . 0 0 "[ .]" 1
8 1 2 TRP HA 1 2 TRP HD1 5.000 . 5.100 4.149 3.038 4.494 . 0 0 "[ .]" 1
9 1 2 TRP HA 1 2 TRP HE3 3.500 . 5.000 4.403 4.268 4.526 . 0 0 "[ .]" 1
10 1 2 TRP HA 1 3 PHE H 3.500 . 3.800 2.671 2.172 3.463 . 0 0 "[ .]" 1
11 1 2 TRP HB2 1 2 TRP HE3 3.500 . 5.000 2.716 2.349 3.948 . 0 0 "[ .]" 1
12 1 2 TRP HB2 1 3 PHE H 5.000 . 5.000 2.946 1.961 3.895 . 0 0 "[ .]" 1
13 1 2 TRP HB3 1 2 TRP HE3 3.500 . 5.000 3.628 2.434 4.052 . 0 0 "[ .]" 1
14 1 2 TRP HB3 1 3 PHE H 5.000 . 5.000 3.618 2.741 4.182 . 0 0 "[ .]" 1
15 1 2 TRP HD1 1 3 PHE QD 5.000 . 7.300 5.470 3.476 6.222 . 0 0 "[ .]" 1
16 1 2 TRP HE1 1 3 PHE QD 3.500 . 8.050 5.606 3.065 7.171 . 0 0 "[ .]" 1
17 1 2 TRP HE3 1 3 PHE H 3.500 . 4.000 2.934 1.994 3.783 . 0 0 "[ .]" 1
18 1 2 TRP HE3 1 3 PHE HA 2.500 . 3.900 3.193 2.972 3.456 . 0 0 "[ .]" 1
19 1 2 TRP HE3 1 3 PHE HB2 5.000 . 5.900 4.449 4.188 4.864 . 0 0 "[ .]" 1
20 1 2 TRP HE3 1 3 PHE HB3 5.000 . 5.900 3.705 3.124 4.239 . 0 0 "[ .]" 1
21 1 2 TRP HE3 1 6 LEU HB2 5.000 . 5.600 4.732 4.155 5.147 . 0 0 "[ .]" 1
22 1 2 TRP HE3 1 6 LEU MD1 5.000 . 7.350 4.746 3.051 5.859 . 0 0 "[ .]" 1
23 1 2 TRP HE3 1 6 LEU MD2 5.000 . 7.360 4.823 3.740 5.882 . 0 0 "[ .]" 1
24 1 2 TRP HH2 1 3 PHE QD 5.000 . 7.650 5.499 4.154 6.271 . 0 0 "[ .]" 1
25 1 2 TRP HH2 1 6 LEU MD1 5.000 . 7.000 4.566 2.755 5.462 . 0 0 "[ .]" 1
26 1 2 TRP HZ2 1 3 PHE QD 5.000 . 7.950 5.477 4.083 6.832 . 0 0 "[ .]" 1
27 1 2 TRP HZ3 1 3 PHE HA 3.500 . 5.000 4.062 3.848 4.281 . 0 0 "[ .]" 1
28 1 2 TRP HZ3 1 3 PHE HB2 5.000 . 5.850 4.799 3.726 5.841 . 0 0 "[ .]" 1
29 1 2 TRP HZ3 1 3 PHE QD 5.000 . 7.000 5.197 3.269 6.304 . 0 0 "[ .]" 1
30 1 2 TRP HZ3 1 6 LEU MD1 5.000 . 6.500 3.436 1.687 4.514 0.113 3 0 "[ .]" 1
31 1 2 TRP HZ3 1 6 LEU MD2 5.000 . 6.580 3.475 2.345 4.851 . 0 0 "[ .]" 1
32 1 3 PHE H 1 3 PHE HB2 3.500 . 5.000 4.032 3.766 4.279 . 0 0 "[ .]" 1
33 1 3 PHE H 1 3 PHE HB3 3.500 . 5.000 3.450 2.767 4.169 . 0 0 "[ .]" 1
34 1 3 PHE H 1 4 GLU H 2.500 . 2.950 2.577 2.095 2.924 . 0 0 "[ .]" 1
35 1 3 PHE H 1 4 GLU QB 5.000 . 6.000 4.343 4.050 4.614 . 0 0 "[ .]" 1
36 1 3 PHE HA 1 3 PHE HB2 2.500 . 3.080 2.525 2.309 3.088 0.008 5 0 "[ .]" 1
37 1 3 PHE HA 1 3 PHE HB3 2.500 . 3.050 2.592 2.465 2.722 . 0 0 "[ .]" 1
38 1 3 PHE HA 1 3 PHE QE 5.000 . 7.000 5.567 4.991 5.766 . 0 0 "[ .]" 1
39 1 3 PHE HA 1 4 GLU H 3.500 . 3.800 3.069 2.887 3.359 . 0 0 "[ .]" 1
40 1 3 PHE HB2 1 4 GLU H 5.000 . 5.000 4.446 4.080 4.553 . 0 0 "[ .]" 1
41 1 3 PHE HB2 1 6 LEU MD1 5.000 . 6.650 4.706 3.132 6.399 . 0 0 "[ .]" 1
42 1 3 PHE HB3 1 4 GLU H 5.000 . 5.000 4.430 4.090 4.577 . 0 0 "[ .]" 1
43 1 3 PHE HB3 1 6 LEU HB3 5.000 . 5.500 3.864 2.535 5.185 . 0 0 "[ .]" 1
44 1 3 PHE HB3 1 6 LEU MD1 5.000 . 6.980 4.973 3.522 5.645 . 0 0 "[ .]" 1
45 1 3 PHE HB3 1 6 LEU MD2 5.000 . 7.050 4.021 2.553 5.718 . 0 0 "[ .]" 1
46 1 3 PHE QD 1 4 GLU HA 3.500 . 7.000 3.622 2.706 6.004 . 0 0 "[ .]" 1
47 1 3 PHE QD 1 5 PRO HD2 5.000 . 7.350 4.785 4.354 5.571 . 0 0 "[ .]" 1
48 1 3 PHE QD 1 6 LEU HB2 5.000 . 6.000 5.042 3.690 5.859 . 0 0 "[ .]" 1
49 1 3 PHE QD 1 6 LEU MD1 5.000 . 8.500 5.293 3.946 6.260 . 0 0 "[ .]" 1
50 1 3 PHE QD 1 7 VAL MG2 5.000 . 7.500 3.604 1.953 4.502 . 0 0 "[ .]" 1
51 1 3 PHE QE 1 7 VAL MG2 5.000 . 8.700 4.046 2.204 5.876 . 0 0 "[ .]" 1
52 1 4 GLU H 1 4 GLU HA 2.500 . 2.900 2.875 2.856 2.926 0.026 5 0 "[ .]" 1
53 1 4 GLU H 1 4 GLU QB 2.500 . 3.800 2.255 2.071 2.718 . 0 0 "[ .]" 1
54 1 4 GLU H 1 5 PRO HD2 3.500 . 3.800 2.462 2.259 2.712 . 0 0 "[ .]" 1
55 1 4 GLU H 1 5 PRO HD3 3.500 . 3.800 2.876 2.258 3.348 . 0 0 "[ .]" 1
56 1 4 GLU HA 1 4 GLU QB 2.500 . 3.800 2.416 2.229 2.594 . 0 0 "[ .]" 1
57 1 4 GLU HA 1 4 GLU QG 3.500 . 4.800 2.829 2.243 3.261 . 0 0 "[ .]" 1
58 1 4 GLU HA 1 5 PRO HD2 5.000 . 5.000 4.028 3.811 4.328 . 0 0 "[ .]" 1
59 1 4 GLU HA 1 5 PRO HD3 5.000 . 5.000 3.888 3.659 4.100 . 0 0 "[ .]" 1
60 1 4 GLU HA 1 6 LEU H 5.000 . 5.000 4.555 4.388 4.767 . 0 0 "[ .]" 1
61 1 4 GLU HA 1 7 VAL H 5.000 . 5.000 4.395 4.110 4.579 . 0 0 "[ .]" 1
62 1 4 GLU HA 1 7 VAL MG2 3.500 . 6.600 4.434 3.605 5.067 . 0 0 "[ .]" 1
63 1 5 PRO HA 1 5 PRO HB2 2.500 . 2.950 2.808 2.699 2.993 0.043 4 0 "[ .]" 1
64 1 5 PRO HA 1 5 PRO HB3 2.500 . 2.950 2.338 2.281 2.383 . 0 0 "[ .]" 1
65 1 5 PRO HA 1 5 PRO HD2 3.500 . 4.200 4.010 3.856 4.112 . 0 0 "[ .]" 1
66 1 5 PRO HA 1 5 PRO HD3 3.500 . 4.200 3.771 3.583 3.998 . 0 0 "[ .]" 1
67 1 5 PRO HA 1 6 LEU H 3.500 . 3.800 3.450 3.386 3.498 . 0 0 "[ .]" 1
68 1 5 PRO HB3 1 6 LEU H 5.000 . 5.000 4.142 3.922 4.286 . 0 0 "[ .]" 1
69 1 5 PRO HD2 1 5 PRO HG3 3.500 . 3.000 2.853 2.574 3.088 0.088 5 0 "[ .]" 1
70 1 5 PRO HD2 1 6 LEU H 5.000 . 5.000 2.375 1.982 2.675 . 0 0 "[ .]" 1
71 1 5 PRO HD3 1 5 PRO HG3 3.500 . 3.000 2.304 2.174 2.415 . 0 0 "[ .]" 1
72 1 5 PRO HD3 1 6 LEU H 5.000 . 5.000 3.729 3.486 3.907 . 0 0 "[ .]" 1
73 1 6 LEU H 1 6 LEU HA 3.500 . 3.050 2.947 2.919 2.968 . 0 0 "[ .]" 1
74 1 6 LEU H 1 6 LEU HB2 2.341 . 3.050 2.414 2.306 2.667 . 0 0 "[ .]" 1
75 1 6 LEU H 1 6 LEU HB3 2.341 . 3.080 2.748 2.462 2.911 . 0 0 "[ .]" 1
76 1 6 LEU H 1 6 LEU MD2 5.000 . 6.500 4.427 4.280 4.527 . 0 0 "[ .]" 1
77 1 6 LEU H 1 8 GLU H 5.000 . 5.000 4.277 4.021 4.450 . 0 0 "[ .]" 1
78 1 6 LEU HA 1 6 LEU HB2 2.500 . 3.070 2.647 2.499 2.733 . 0 0 "[ .]" 1
79 1 6 LEU HA 1 6 LEU HB3 2.500 . 3.080 3.075 3.060 3.086 0.006 5 0 "[ .]" 1
80 1 6 LEU HA 1 6 LEU MD1 3.668 . 5.000 2.868 2.317 3.776 . 0 0 "[ .]" 1
81 1 6 LEU HA 1 6 LEU MD2 3.500 . 5.000 3.695 2.999 4.062 . 0 0 "[ .]" 1
82 1 6 LEU HA 1 7 VAL H 2.500 . 3.800 3.451 3.391 3.480 . 0 0 "[ .]" 1
83 1 6 LEU HA 1 9 ASP H 3.500 . 3.800 3.584 3.475 3.733 . 0 0 "[ .]" 1
84 1 6 LEU HA 1 9 ASP HB2 3.500 . 3.800 3.539 3.468 3.644 . 0 0 "[ .]" 1
85 1 6 LEU HA 1 9 ASP HB3 3.500 . 3.800 3.699 3.558 3.803 0.003 4 0 "[ .]" 1
86 1 6 LEU MD1 1 7 VAL H 5.000 . 6.800 4.945 4.810 5.045 . 0 0 "[ .]" 1
87 1 7 VAL H 1 7 VAL HA 2.500 . 3.050 2.946 2.882 2.989 . 0 0 "[ .]" 1
88 1 7 VAL H 1 7 VAL HB 2.500 . 2.950 2.259 2.186 2.358 . 0 0 "[ .]" 1
89 1 7 VAL H 1 7 VAL MG2 3.500 . 5.000 3.083 2.796 3.840 . 0 0 "[ .]" 1
90 1 7 VAL H 1 8 GLU H 2.500 . 2.800 2.531 2.386 2.734 . 0 0 "[ .]" 1
91 1 7 VAL HA 1 7 VAL HB 2.500 . 3.080 2.973 2.676 3.071 . 0 0 "[ .]" 1
92 1 7 VAL HA 1 7 VAL MG1 3.500 . 5.000 2.986 2.822 3.355 . 0 0 "[ .]" 1
93 1 7 VAL HA 1 7 VAL MG2 3.500 . 5.000 2.386 2.364 2.427 . 0 0 "[ .]" 1
94 1 7 VAL HA 1 8 GLU H 2.500 . 3.800 3.476 3.463 3.484 . 0 0 "[ .]" 1
95 1 7 VAL HA 1 9 ASP H 5.000 . 5.000 4.305 3.994 4.593 . 0 0 "[ .]" 1
96 1 7 VAL HA 1 10 MET H 3.500 . 3.800 3.161 2.866 3.478 . 0 0 "[ .]" 1
97 1 7 VAL HA 1 10 MET HG2 5.000 . 5.050 4.187 3.902 4.644 . 0 0 "[ .]" 1
98 1 7 VAL HA 1 10 MET HG3 5.000 . 5.050 4.980 4.829 5.055 0.005 1 0 "[ .]" 1
99 1 7 VAL HA 1 11 GLN H 5.000 . 5.000 4.383 4.254 4.512 . 0 0 "[ .]" 1
100 1 7 VAL HB 1 8 GLU H 3.500 . 4.350 3.147 2.944 3.827 . 0 0 "[ .]" 1
101 1 7 VAL MG1 1 8 GLU H 5.000 . 6.500 3.081 2.529 3.393 . 0 0 "[ .]" 1
102 1 7 VAL MG1 1 11 GLN H 5.000 . 6.600 4.378 4.195 4.870 . 0 0 "[ .]" 1
103 1 7 VAL MG1 1 11 GLN HG2 5.000 . 6.500 4.419 3.779 5.006 . 0 0 "[ .]" 1
104 1 7 VAL MG1 1 11 GLN HG3 3.500 . 5.600 4.141 3.537 4.625 . 0 0 "[ .]" 1
105 1 7 VAL MG2 1 8 GLU H 5.000 . 6.500 4.243 4.179 4.293 . 0 0 "[ .]" 1
106 1 8 GLU H 1 8 GLU HA 2.500 . 3.020 2.936 2.901 2.954 . 0 0 "[ .]" 1
107 1 8 GLU H 1 8 GLU QB 2.500 . 3.800 2.346 2.067 2.716 . 0 0 "[ .]" 1
108 1 8 GLU H 1 8 GLU HG3 5.000 . 5.000 3.177 2.210 4.146 . 0 0 "[ .]" 1
109 1 8 GLU H 1 10 MET H 5.000 . 5.000 3.812 3.707 3.934 . 0 0 "[ .]" 1
110 1 8 GLU HA 1 8 GLU QB 2.500 . 3.800 2.415 2.191 2.607 . 0 0 "[ .]" 1
111 1 8 GLU HA 1 8 GLU HG2 3.500 . 5.000 3.063 2.652 4.049 . 0 0 "[ .]" 1
112 1 8 GLU HA 1 8 GLU HG3 3.500 . 5.000 3.259 2.482 3.940 . 0 0 "[ .]" 1
113 1 8 GLU HA 1 9 ASP H 2.500 . 3.800 3.513 3.488 3.530 . 0 0 "[ .]" 1
114 1 8 GLU HA 1 10 MET H 5.000 . 5.000 4.099 3.951 4.278 . 0 0 "[ .]" 1
115 1 8 GLU HA 1 11 GLN H 3.500 . 3.800 3.315 3.154 3.439 . 0 0 "[ .]" 1
116 1 8 GLU HA 1 11 GLN HB2 3.500 . 3.800 2.811 2.277 3.424 . 0 0 "[ .]" 1
117 1 8 GLU HA 1 11 GLN HB3 3.500 . 3.800 3.751 3.651 3.800 0.000 4 0 "[ .]" 1
118 1 8 GLU QB 1 9 ASP H 3.500 . 4.800 2.729 2.489 3.200 . 0 0 "[ .]" 1
119 1 8 GLU HG3 1 9 ASP H 5.000 . 5.050 4.144 2.779 5.022 . 0 0 "[ .]" 1
120 1 9 ASP H 1 9 ASP HA 2.500 . 2.990 2.936 2.918 2.974 . 0 0 "[ .]" 1
121 1 9 ASP H 1 9 ASP HB2 2.500 . 3.000 2.336 2.286 2.408 . 0 0 "[ .]" 1
122 1 9 ASP H 1 9 ASP HB3 2.500 . 3.020 2.927 2.812 2.995 . 0 0 "[ .]" 1
123 1 9 ASP H 1 10 MET H 2.500 . 2.800 2.509 2.366 2.562 . 0 0 "[ .]" 1
124 1 9 ASP H 1 11 GLN H 5.000 . 5.000 3.977 3.823 4.182 . 0 0 "[ .]" 1
125 1 9 ASP HA 1 9 ASP HB2 2.500 . 3.050 2.744 2.691 2.780 . 0 0 "[ .]" 1
126 1 9 ASP HA 1 9 ASP HB3 2.500 . 3.070 3.069 3.056 3.081 0.011 2 0 "[ .]" 1
127 1 9 ASP HA 1 10 MET H 3.500 . 3.800 3.466 3.457 3.484 . 0 0 "[ .]" 1
128 1 9 ASP HA 1 12 ARG H 5.000 . 5.000 3.657 3.128 4.331 . 0 0 "[ .]" 1
129 1 9 ASP HA 1 12 ARG QB 3.500 . 4.800 3.150 2.522 3.689 . 0 0 "[ .]" 1
130 1 9 ASP HA 1 13 GLN H 5.000 . 5.250 4.776 4.637 5.095 . 0 0 "[ .]" 1
131 1 9 ASP HB2 1 10 MET H 3.500 . 3.800 3.686 3.609 3.742 . 0 0 "[ .]" 1
132 1 9 ASP HB3 1 10 MET H 3.500 . 3.800 2.865 2.702 2.974 . 0 0 "[ .]" 1
133 1 10 MET H 1 10 MET HA 2.500 . 3.020 2.956 2.944 2.969 . 0 0 "[ .]" 1
134 1 10 MET H 1 10 MET HB2 2.500 . 3.050 2.658 2.404 2.969 . 0 0 "[ .]" 1
135 1 10 MET H 1 10 MET HB3 2.500 . 3.050 2.528 2.254 2.766 . 0 0 "[ .]" 1
136 1 10 MET H 1 10 MET HG2 5.000 . 5.000 4.570 4.288 4.756 . 0 0 "[ .]" 1
137 1 10 MET H 1 10 MET HG3 5.000 . 5.000 4.691 4.563 4.799 . 0 0 "[ .]" 1
138 1 10 MET H 1 11 GLN H 2.500 . 2.800 2.525 2.471 2.553 . 0 0 "[ .]" 1
139 1 10 MET H 1 11 GLN HA 5.000 . 5.300 5.264 5.231 5.291 . 0 0 "[ .]" 1
140 1 10 MET H 1 12 ARG H 5.000 . 5.000 4.244 4.058 4.429 . 0 0 "[ .]" 1
141 1 10 MET HA 1 10 MET HB2 2.500 . 3.050 2.533 2.378 2.667 . 0 0 "[ .]" 1
142 1 10 MET HA 1 10 MET HB3 2.500 . 3.080 3.077 3.058 3.095 0.015 5 0 "[ .]" 1
143 1 10 MET HA 1 10 MET HG2 5.000 . 4.000 3.636 3.264 3.835 . 0 0 "[ .]" 1
144 1 10 MET HA 1 11 GLN H 3.500 . 3.800 3.451 3.425 3.469 . 0 0 "[ .]" 1
145 1 10 MET HA 1 13 GLN H 3.500 . 3.800 3.774 3.663 3.807 0.007 3 0 "[ .]" 1
146 1 10 MET HA 1 14 TRP H 5.000 . 5.500 3.708 3.519 3.929 . 0 0 "[ .]" 1
147 1 10 MET HA 1 14 TRP HD1 5.000 . 5.250 4.990 4.775 5.217 . 0 0 "[ .]" 1
148 1 10 MET HB2 1 14 TRP HD1 5.000 . 5.700 5.496 5.290 5.824 0.124 3 0 "[ .]" 1
149 1 11 GLN H 1 11 GLN HA 2.500 . 3.040 2.991 2.954 3.026 . 0 0 "[ .]" 1
150 1 11 GLN H 1 11 GLN HB2 3.500 . 3.800 2.194 2.066 2.325 . 0 0 "[ .]" 1
151 1 11 GLN H 1 11 GLN HB3 2.500 . 3.800 3.171 2.965 3.476 . 0 0 "[ .]" 1
152 1 11 GLN H 1 11 GLN HG2 3.500 . 5.000 4.118 3.331 4.394 . 0 0 "[ .]" 1
153 1 11 GLN H 1 11 GLN HG3 3.500 . 5.000 4.387 3.718 4.692 . 0 0 "[ .]" 1
154 1 11 GLN H 1 12 ARG H 2.500 . 2.800 2.594 2.367 2.814 0.014 3 0 "[ .]" 1
155 1 11 GLN H 1 13 GLN H 5.000 . 5.000 4.470 4.225 4.641 . 0 0 "[ .]" 1
156 1 11 GLN HA 1 11 GLN HB2 2.500 . 3.100 2.883 2.786 3.024 . 0 0 "[ .]" 1
157 1 11 GLN HA 1 11 GLN HB3 2.500 . 3.100 2.948 2.796 3.028 . 0 0 "[ .]" 1
158 1 11 GLN HA 1 12 ARG H 3.500 . 3.800 3.259 2.922 3.480 . 0 0 "[ .]" 1
159 1 11 GLN HA 1 14 TRP H 3.500 . 3.800 3.794 3.762 3.816 0.016 5 0 "[ .]" 1
160 1 11 GLN HA 1 14 TRP QB 3.500 . 4.810 3.508 3.266 3.797 . 0 0 "[ .]" 1
161 1 11 GLN HA 1 14 TRP HD1 5.000 . 5.300 2.784 2.387 3.113 . 0 0 "[ .]" 1
162 1 11 GLN HG2 1 12 ARG H 5.000 . 5.990 5.184 5.047 5.392 . 0 0 "[ .]" 1
163 1 11 GLN HG3 1 12 ARG H 5.000 . 5.990 5.615 5.216 6.029 0.039 4 0 "[ .]" 1
164 1 12 ARG H 1 12 ARG HA 2.500 . 3.030 2.965 2.902 3.044 0.014 3 0 "[ .]" 1
165 1 12 ARG H 1 12 ARG QB 2.500 . 3.800 2.476 2.097 2.840 . 0 0 "[ .]" 1
166 1 12 ARG H 1 12 ARG QD 5.000 . 6.000 4.515 4.194 4.708 . 0 0 "[ .]" 1
167 1 12 ARG H 1 12 ARG HG3 3.500 . 3.850 3.292 2.621 3.788 . 0 0 "[ .]" 1
168 1 12 ARG H 1 13 GLN H 2.500 . 2.800 2.411 1.899 2.802 0.002 1 0 "[ .]" 1
169 1 12 ARG HA 1 12 ARG QB 2.500 . 3.800 2.403 2.207 2.613 . 0 0 "[ .]" 1
170 1 12 ARG HA 1 14 TRP H 5.000 . 5.000 4.705 4.497 4.844 . 0 0 "[ .]" 1
171 1 12 ARG HA 1 15 ALA H 5.000 . 5.050 4.315 3.855 4.709 . 0 0 "[ .]" 1
172 1 12 ARG HA 1 15 ALA MB 3.500 . 5.150 3.391 2.710 3.872 . 0 0 "[ .]" 1
173 1 12 ARG QB 1 13 GLN H 3.500 . 4.800 2.808 2.404 3.372 . 0 0 "[ .]" 1
174 1 12 ARG QD 1 12 ARG HE 2.500 . 3.800 2.409 2.292 2.552 . 0 0 "[ .]" 1
175 1 12 ARG QD 1 13 GLN H 5.000 . 6.000 4.540 3.839 5.312 . 0 0 "[ .]" 1
176 1 12 ARG HG3 1 13 GLN H 5.000 . 5.100 3.708 2.052 4.928 . 0 0 "[ .]" 1
177 1 13 GLN H 1 13 GLN HA 2.500 . 3.040 3.009 2.996 3.024 . 0 0 "[ .]" 1
178 1 13 GLN H 1 13 GLN HB2 2.500 . 3.930 3.029 2.224 3.720 . 0 0 "[ .]" 1
179 1 13 GLN H 1 13 GLN HG2 5.000 . 5.000 3.438 2.671 4.794 . 0 0 "[ .]" 1
180 1 13 GLN H 1 13 GLN HG3 3.500 . 5.000 3.770 2.408 4.619 . 0 0 "[ .]" 1
181 1 13 GLN H 1 14 TRP H 2.500 . 2.800 2.273 2.168 2.330 . 0 0 "[ .]" 1
182 1 13 GLN HA 1 13 GLN HB3 2.500 . 3.050 2.755 2.471 3.010 . 0 0 "[ .]" 1
183 1 13 GLN HA 1 13 GLN HG2 3.500 . 5.000 3.600 3.001 4.151 . 0 0 "[ .]" 1
184 1 13 GLN HA 1 13 GLN HG3 3.500 . 5.000 3.336 2.317 3.838 . 0 0 "[ .]" 1
185 1 13 GLN HA 1 14 TRP H 3.500 . 3.800 3.491 3.481 3.497 . 0 0 "[ .]" 1
186 1 13 GLN HA 1 15 ALA H 5.000 . 5.000 4.365 4.197 4.466 . 0 0 "[ .]" 1
187 1 13 GLN HA 1 17 LEU H 5.000 . 5.000 4.788 4.452 4.965 . 0 0 "[ .]" 1
188 1 13 GLN HB2 1 14 TRP H 3.500 . 4.250 3.664 2.829 4.115 . 0 0 "[ .]" 1
189 1 13 GLN HB3 1 14 TRP H 3.500 . 4.250 3.439 2.853 4.039 . 0 0 "[ .]" 1
190 1 13 GLN HG2 1 14 TRP H 5.000 . 5.150 3.778 2.784 4.853 . 0 0 "[ .]" 1
191 1 13 GLN HG3 1 14 TRP H 5.000 . 5.350 3.779 2.028 5.175 . 0 0 "[ .]" 1
192 1 14 TRP H 1 14 TRP HA 2.500 . 3.050 3.008 2.986 3.024 . 0 0 "[ .]" 1
193 1 14 TRP H 1 14 TRP QB 2.342 . 3.800 2.163 2.121 2.199 . 0 0 "[ .]" 1
194 1 14 TRP H 1 15 ALA H 2.500 . 2.800 2.329 2.237 2.408 . 0 0 "[ .]" 1
195 1 14 TRP H 1 15 ALA MB 5.000 . 6.000 4.055 3.972 4.129 . 0 0 "[ .]" 1
196 1 14 TRP H 1 16 GLY H 5.000 . 5.000 3.978 3.913 4.161 . 0 0 "[ .]" 1
197 1 14 TRP HA 1 14 TRP QB 2.500 . 3.800 2.292 2.278 2.309 . 0 0 "[ .]" 1
198 1 14 TRP HA 1 14 TRP HD1 3.500 . 5.000 4.856 4.759 4.953 . 0 0 "[ .]" 1
199 1 14 TRP HA 1 14 TRP HE3 3.500 . 4.000 2.773 2.641 3.030 . 0 0 "[ .]" 1
200 1 14 TRP HA 1 15 ALA H 3.500 . 3.800 3.469 3.451 3.484 . 0 0 "[ .]" 1
201 1 14 TRP HA 1 17 LEU H 3.500 . 3.800 2.984 2.887 3.072 . 0 0 "[ .]" 1
202 1 14 TRP HA 1 17 LEU HB2 3.500 . 3.800 2.638 2.445 3.059 . 0 0 "[ .]" 1
203 1 14 TRP HA 1 17 LEU HB3 3.500 . 3.800 2.868 2.552 3.467 . 0 0 "[ .]" 1
204 1 14 TRP HA 1 17 LEU HG 5.000 . 5.000 4.921 4.832 4.986 . 0 0 "[ .]" 1
205 1 14 TRP QB 1 14 TRP HE3 3.500 . 4.800 2.773 2.651 2.878 . 0 0 "[ .]" 1
206 1 14 TRP QB 1 15 ALA H 3.500 . 4.800 3.066 2.991 3.188 . 0 0 "[ .]" 1
207 1 14 TRP HD1 1 15 ALA HA 5.000 . 5.200 4.366 4.131 4.626 . 0 0 "[ .]" 1
208 1 14 TRP HD1 1 15 ALA MB 5.000 . 6.200 4.041 3.780 4.164 . 0 0 "[ .]" 1
209 1 14 TRP HD1 1 18 VAL MG2 5.000 . 6.770 4.716 4.173 5.329 . 0 0 "[ .]" 1
210 1 14 TRP HE1 1 15 ALA H 5.000 . 6.450 5.730 5.571 5.878 . 0 0 "[ .]" 1
211 1 14 TRP HE1 1 18 VAL MG2 5.000 . 6.500 3.479 3.060 3.755 . 0 0 "[ .]" 1
212 1 14 TRP HE3 1 17 LEU MD1 5.000 . 6.600 3.404 2.241 4.915 . 0 0 "[ .]" 1
213 1 14 TRP HE3 1 17 LEU MD2 5.000 . 6.600 2.963 2.098 3.723 . 0 0 "[ .]" 1
214 1 14 TRP HZ2 1 18 VAL MG1 5.000 . 6.910 4.891 4.581 5.344 . 0 0 "[ .]" 1
215 1 14 TRP HZ2 1 18 VAL MG2 5.000 . 6.750 2.726 2.360 2.917 . 0 0 "[ .]" 1
216 1 14 TRP HZ3 1 17 LEU MD1 5.000 . 6.600 3.732 2.974 4.961 . 0 0 "[ .]" 1
217 1 14 TRP HZ3 1 17 LEU MD2 5.000 . 6.500 2.647 2.267 3.380 . 0 0 "[ .]" 1
218 1 15 ALA H 1 15 ALA HA 2.500 . 2.960 2.932 2.905 2.946 . 0 0 "[ .]" 1
219 1 15 ALA H 1 15 ALA MB 2.500 . 4.000 2.267 2.266 2.268 . 0 0 "[ .]" 1
220 1 15 ALA HA 1 18 VAL H 3.500 . 3.800 3.095 2.963 3.184 . 0 0 "[ .]" 1
221 1 15 ALA HA 1 18 VAL HB 3.500 . 3.800 2.466 2.299 2.728 . 0 0 "[ .]" 1
222 1 15 ALA HA 1 18 VAL MG1 5.000 . 5.500 3.003 2.156 3.880 . 0 0 "[ .]" 1
223 1 15 ALA HA 1 18 VAL MG2 5.000 . 5.500 3.268 2.481 3.968 . 0 0 "[ .]" 1
224 1 15 ALA HA 1 19 GLU H 5.000 . 5.000 4.533 4.387 4.791 . 0 0 "[ .]" 1
225 1 15 ALA MB 1 16 GLY H 2.500 . 4.800 2.629 2.492 2.702 . 0 0 "[ .]" 1
226 1 15 ALA MB 1 18 VAL HA 5.000 . 7.550 6.239 6.129 6.330 . 0 0 "[ .]" 1
227 1 15 ALA MB 1 18 VAL HB 5.000 . 6.500 4.035 3.706 4.401 . 0 0 "[ .]" 1
228 1 16 GLY H 1 16 GLY HA2 2.500 . 2.980 2.949 2.934 2.959 . 0 0 "[ .]" 1
229 1 16 GLY H 1 16 GLY HA3 3.500 . 2.980 2.416 2.416 2.416 . 0 0 "[ .]" 1
230 1 16 GLY H 1 17 LEU H 2.500 . 2.800 2.547 2.490 2.614 . 0 0 "[ .]" 1
231 1 16 GLY HA3 1 17 LEU H 3.500 . 3.800 2.840 2.799 2.873 . 0 0 "[ .]" 1
232 1 17 LEU H 1 17 LEU HA 2.500 . 2.990 2.951 2.932 2.973 . 0 0 "[ .]" 1
233 1 17 LEU H 1 17 LEU HB2 2.500 . 3.270 2.355 2.202 2.517 . 0 0 "[ .]" 1
234 1 17 LEU H 1 17 LEU HB3 2.341 . 3.060 2.837 2.610 3.091 0.031 1 0 "[ .]" 1
235 1 17 LEU H 1 17 LEU MD2 5.000 . 6.500 4.434 4.302 4.572 . 0 0 "[ .]" 1
236 1 17 LEU H 1 17 LEU HG 5.000 . 5.000 4.448 4.184 4.694 . 0 0 "[ .]" 1
237 1 17 LEU HA 1 17 LEU HB3 2.500 . 3.050 3.060 3.010 3.091 0.041 3 0 "[ .]" 1
238 1 17 LEU HA 1 17 LEU MD1 2.500 . 5.000 3.086 1.927 3.861 . 0 0 "[ .]" 1
239 1 17 LEU HA 1 17 LEU MD2 3.500 . 5.000 3.263 2.803 3.924 . 0 0 "[ .]" 1
240 1 17 LEU HA 1 17 LEU HG 3.500 . 3.800 2.796 2.387 3.326 . 0 0 "[ .]" 1
241 1 17 LEU HA 1 18 VAL H 3.500 . 3.800 3.458 3.444 3.467 . 0 0 "[ .]" 1
242 1 17 LEU MD1 1 20 LYS QE 5.000 . 7.750 4.145 1.823 5.697 . 0 0 "[ .]" 1
243 1 17 LEU MD2 1 18 VAL H 5.001 . 6.501 4.462 3.912 5.014 . 0 0 "[ .]" 1
244 1 17 LEU MD2 1 20 LYS QE 5.000 . 7.750 3.986 3.377 5.074 . 0 0 "[ .]" 1
245 1 17 LEU HG 1 18 VAL H 5.000 . 5.450 4.845 4.297 5.144 . 0 0 "[ .]" 1
246 1 18 VAL H 1 18 VAL HA 2.500 . 2.990 2.961 2.935 2.990 . 3 0 "[ .]" 1
247 1 18 VAL H 1 18 VAL HB 2.500 . 2.900 2.302 2.201 2.438 . 0 0 "[ .]" 1
248 1 18 VAL H 1 18 VAL MG1 4.248 . 5.500 3.206 2.520 3.843 . 0 0 "[ .]" 1
249 1 18 VAL H 1 18 VAL MG2 2.500 . 5.500 3.377 2.650 3.875 . 0 0 "[ .]" 1
250 1 18 VAL H 1 19 GLU H 2.500 . 2.800 2.492 2.390 2.567 . 0 0 "[ .]" 1
251 1 18 VAL HA 1 18 VAL HB 3.500 . 3.080 2.876 2.634 3.083 0.003 1 0 "[ .]" 1
252 1 18 VAL HA 1 18 VAL MG1 3.500 . 5.000 3.077 2.724 3.371 . 0 0 "[ .]" 1
253 1 18 VAL HA 1 18 VAL MG2 3.500 . 5.000 2.413 2.330 2.529 . 0 0 "[ .]" 1
254 1 18 VAL HA 1 19 GLU H 3.500 . 3.800 3.475 3.455 3.496 . 0 0 "[ .]" 1
255 1 18 VAL HA 1 20 LYS H 5.000 . 5.000 4.120 3.741 4.345 . 0 0 "[ .]" 1
256 1 18 VAL HA 1 21 VAL H 3.500 . 3.800 3.418 3.018 3.655 . 0 0 "[ .]" 1
257 1 18 VAL HA 1 21 VAL HB 3.500 . 3.800 2.931 2.773 3.232 . 0 0 "[ .]" 1
258 1 18 VAL HA 1 21 VAL MG1 3.500 . 5.000 4.033 3.922 4.218 . 0 0 "[ .]" 1
259 1 18 VAL HA 1 22 GLN H 5.000 . 5.000 4.315 4.061 4.556 . 0 0 "[ .]" 1
260 1 18 VAL HB 1 19 GLU H 2.500 . 3.990 3.361 2.873 3.789 . 0 0 "[ .]" 1
261 1 18 VAL MG1 1 19 GLU H 5.000 . 6.500 2.772 2.329 3.445 . 0 0 "[ .]" 1
262 1 18 VAL MG1 1 22 GLN H 5.000 . 6.750 4.463 4.025 5.000 . 0 0 "[ .]" 1
263 1 18 VAL MG1 1 22 GLN HE21 5.000 . 6.840 3.123 2.292 5.374 . 0 0 "[ .]" 1
264 1 18 VAL MG1 1 22 GLN HE22 5.000 . 6.900 3.853 2.820 4.721 . 0 0 "[ .]" 1
265 1 18 VAL MG1 1 22 GLN HG2 5.000 . 6.890 4.131 2.684 5.966 . 0 0 "[ .]" 1
266 1 18 VAL MG1 1 22 GLN HG3 5.000 . 6.850 4.035 2.602 5.135 . 0 0 "[ .]" 1
267 1 18 VAL MG2 1 19 GLU H 5.000 . 6.500 4.226 4.010 4.369 . 0 0 "[ .]" 1
268 1 18 VAL MG2 1 22 GLN HG3 5.000 . 6.850 4.963 3.611 6.140 . 0 0 "[ .]" 1
269 1 19 GLU H 1 19 GLU HA 2.500 . 2.990 2.928 2.896 2.968 . 0 0 "[ .]" 1
270 1 19 GLU H 1 19 GLU QB 2.500 . 3.800 2.256 2.051 2.809 . 0 0 "[ .]" 1
271 1 19 GLU H 1 19 GLU HG2 5.000 . 5.000 3.700 2.534 4.787 . 0 0 "[ .]" 1
272 1 19 GLU H 1 19 GLU HG3 5.000 . 5.000 3.748 2.035 4.537 . 0 0 "[ .]" 1
273 1 19 GLU HA 1 19 GLU QB 2.500 . 3.800 2.395 2.193 2.612 . 0 0 "[ .]" 1
274 1 19 GLU HA 1 19 GLU HG2 3.500 . 4.500 3.300 2.244 4.059 . 0 0 "[ .]" 1
275 1 19 GLU HA 1 19 GLU HG3 3.500 . 4.500 3.219 2.296 3.699 . 0 0 "[ .]" 1
276 1 19 GLU HA 1 22 GLN H 3.500 . 3.800 3.467 3.245 3.774 . 0 0 "[ .]" 1
277 1 19 GLU HA 1 22 GLN QB 3.500 . 4.800 2.631 2.293 3.043 . 0 0 "[ .]" 1
278 1 19 GLU QB 1 20 LYS H 3.500 . 4.800 2.857 2.532 3.388 . 0 0 "[ .]" 1
279 1 20 LYS H 1 20 LYS HA 2.500 . 2.980 2.923 2.884 2.955 . 0 0 "[ .]" 1
280 1 20 LYS H 1 20 LYS HB2 2.500 . 2.850 2.434 2.360 2.668 . 0 0 "[ .]" 1
281 1 20 LYS H 1 20 LYS HB3 2.340 . 2.850 2.716 2.478 2.798 . 0 0 "[ .]" 1
282 1 20 LYS H 1 20 LYS QD 5.000 . 6.000 4.853 4.626 5.193 . 0 0 "[ .]" 1
283 1 20 LYS H 1 20 LYS HG3 3.500 . 5.000 4.517 4.410 4.661 . 0 0 "[ .]" 1
284 1 20 LYS H 1 21 VAL H 2.500 . 2.800 2.643 2.563 2.730 . 0 0 "[ .]" 1
285 1 20 LYS H 1 21 VAL MG1 5.000 . 7.100 5.797 5.573 5.926 . 0 0 "[ .]" 1
286 1 20 LYS H 1 21 VAL MG2 5.000 . 7.100 4.911 4.579 5.153 . 0 0 "[ .]" 1
287 1 20 LYS HA 1 20 LYS HB2 2.500 . 3.080 2.620 2.516 2.672 . 0 0 "[ .]" 1
288 1 20 LYS HA 1 20 LYS HB3 2.500 . 3.080 3.092 3.087 3.098 0.018 2 0 "[ .]" 1
289 1 20 LYS HA 1 20 LYS QE 5.000 . 6.000 4.336 4.109 4.594 . 0 0 "[ .]" 1
290 1 20 LYS HA 1 23 ALA MB 2.500 . 5.200 3.607 3.303 3.888 . 0 0 "[ .]" 1
291 1 20 LYS HB2 1 21 VAL H 3.500 . 3.800 3.691 3.600 3.727 . 0 0 "[ .]" 1
292 1 20 LYS HB3 1 21 VAL H 3.340 . 3.800 2.534 2.334 2.664 . 0 0 "[ .]" 1
293 1 20 LYS QE 1 20 LYS HG2 3.500 . 4.800 2.723 1.997 3.350 . 0 0 "[ .]" 1
294 1 20 LYS QE 1 20 LYS HG3 3.500 . 4.800 2.977 2.129 3.323 . 0 0 "[ .]" 1
295 1 21 VAL H 1 21 VAL HA 2.500 . 2.990 2.975 2.934 2.991 0.001 1 0 "[ .]" 1
296 1 21 VAL H 1 21 VAL HB 2.500 . 2.800 2.226 2.156 2.296 . 0 0 "[ .]" 1
297 1 21 VAL H 1 21 VAL MG1 3.500 . 5.500 3.733 3.569 3.828 . 0 0 "[ .]" 1
298 1 21 VAL HA 1 21 VAL HB 3.500 . 3.070 3.050 3.007 3.077 0.007 5 0 "[ .]" 1
299 1 21 VAL HA 1 21 VAL MG1 3.500 . 5.000 2.872 2.794 2.966 . 0 0 "[ .]" 1
300 1 21 VAL HA 1 21 VAL MG2 3.500 . 5.000 2.420 2.390 2.457 . 0 0 "[ .]" 1
301 1 21 VAL HA 1 24 ALA H 3.500 . 3.800 3.551 2.783 3.805 0.005 5 0 "[ .]" 1
302 1 21 VAL HA 1 24 ALA MB 3.500 . 5.000 3.285 2.386 3.964 . 0 0 "[ .]" 1
303 1 21 VAL HB 1 22 GLN H 3.500 . 3.950 3.141 2.957 3.345 . 0 0 "[ .]" 1
304 1 21 VAL MG1 1 22 GLN H 4.748 . 6.000 3.339 2.738 3.681 . 0 0 "[ .]" 1
305 1 21 VAL MG2 1 22 GLN H 3.500 . 6.000 4.329 4.274 4.397 . 0 0 "[ .]" 1
306 1 21 VAL MG2 1 22 GLN HA 3.500 . 6.650 5.539 5.397 5.640 . 0 0 "[ .]" 1
307 1 22 GLN H 1 22 GLN HA 2.500 . 3.030 2.925 2.849 3.008 . 0 0 "[ .]" 1
308 1 22 GLN H 1 22 GLN QB 2.340 . 3.800 2.218 2.051 2.468 . 0 0 "[ .]" 1
309 1 22 GLN H 1 22 GLN HG2 3.500 . 5.013 3.715 2.353 4.714 . 0 0 "[ .]" 1
310 1 22 GLN H 1 22 GLN HG3 3.500 . 5.013 3.913 3.158 4.563 . 0 0 "[ .]" 1
311 1 22 GLN H 1 23 ALA H 2.500 . 2.800 2.679 2.492 2.805 0.005 2 0 "[ .]" 1
312 1 22 GLN HA 1 22 GLN HG2 3.500 . 5.000 2.892 2.267 3.287 . 0 0 "[ .]" 1
313 1 22 GLN HA 1 22 GLN HG3 3.389 . 5.000 3.181 2.512 3.857 . 0 0 "[ .]" 1
314 1 22 GLN HA 1 23 ALA H 3.500 . 3.800 3.394 3.028 3.502 . 0 0 "[ .]" 1
315 1 22 GLN HE21 1 22 GLN HG2 3.389 . 3.800 2.737 2.119 3.492 . 0 0 "[ .]" 1
316 1 22 GLN HG3 1 23 ALA H 5.000 . 5.290 5.153 5.039 5.281 . 0 0 "[ .]" 1
317 1 23 ALA H 1 23 ALA HA 2.500 . 3.060 3.027 2.985 3.058 . 0 0 "[ .]" 1
318 1 23 ALA H 1 23 ALA MB 2.500 . 4.000 2.356 2.285 2.465 . 0 0 "[ .]" 1
319 1 23 ALA HA 1 24 ALA H 2.500 . 3.500 3.253 2.841 3.533 0.033 1 0 "[ .]" 1
320 1 24 ALA H 1 24 ALA HA 2.500 . 3.000 2.755 2.388 3.009 0.009 4 0 "[ .]" 1
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