NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
426170 |
2h3s   |
7233 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2h3s
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 317
_Distance_constraint_stats_list.Viol_count 620
_Distance_constraint_stats_list.Viol_total 789.854
_Distance_constraint_stats_list.Viol_max 0.103
_Distance_constraint_stats_list.Viol_rms 0.0201
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.0637
_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 3 SER 0.789 0.080 15 0 "[ . 1 . 2]"
1 4 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 THR 0.713 0.089 19 0 "[ . 1 . 2]"
1 7 TYR 0.676 0.089 19 0 "[ . 1 . 2]"
1 8 PRO 0.169 0.073 19 0 "[ . 1 . 2]"
1 9 GLY 0.169 0.073 19 0 "[ . 1 . 2]"
2 1 PRO 0.072 0.072 17 0 "[ . 1 . 2]"
2 2 VAL 0.595 0.070 10 0 "[ . 1 . 2]"
2 3 GLU 0.417 0.072 17 0 "[ . 1 . 2]"
2 4 ASP 1.618 0.086 11 0 "[ . 1 . 2]"
2 5 LEU 3.779 0.103 20 0 "[ . 1 . 2]"
2 6 ILE 1.494 0.094 19 0 "[ . 1 . 2]"
2 7 ARG 2.398 0.094 19 0 "[ . 1 . 2]"
2 8 PHE 0.319 0.103 20 0 "[ . 1 . 2]"
2 9 TYR 3.084 0.094 19 0 "[ . 1 . 2]"
2 10 ASN 3.845 0.094 19 0 "[ . 1 . 2]"
2 11 ASP 1.499 0.078 17 0 "[ . 1 . 2]"
2 12 LEU 0.570 0.086 6 0 "[ . 1 . 2]"
2 13 GLN 2.193 0.078 9 0 "[ . 1 . 2]"
2 14 GLN 4.510 0.090 13 0 "[ . 1 . 2]"
2 15 TYR 4.300 0.092 13 0 "[ . 1 . 2]"
2 16 LEU 4.786 0.099 18 0 "[ . 1 . 2]"
2 17 ASN 7.407 0.102 12 0 "[ . 1 . 2]"
2 18 VAL 3.772 0.093 8 0 "[ . 1 . 2]"
2 19 VAL 6.878 0.100 6 0 "[ . 1 . 2]"
2 20 THR 6.274 0.092 14 0 "[ . 1 . 2]"
2 21 ARG 3.538 0.090 2 0 "[ . 1 . 2]"
2 22 HIS 2.630 0.090 2 0 "[ . 1 . 2]"
2 23 ARG 0.242 0.065 16 0 "[ . 1 . 2]"
2 24 TYR 1.828 0.092 14 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 3 SER H 1 3 SER HA . . 2.830 2.855 2.724 2.910 0.080 15 0 "[ . 1 . 2]" 1
2 1 3 SER QB 1 4 GLN H . . 4.100 2.729 1.837 3.885 . 0 0 "[ . 1 . 2]" 1
3 1 3 SER HB2 1 4 GLN H . . 4.910 3.361 1.847 4.457 . 0 0 "[ . 1 . 2]" 1
4 1 3 SER HB3 1 4 GLN H . . 4.910 3.299 2.234 4.277 . 0 0 "[ . 1 . 2]" 1
5 1 4 GLN H 1 4 GLN HG2 . . 5.500 3.525 2.553 4.796 . 0 0 "[ . 1 . 2]" 1
6 1 4 GLN H 1 4 GLN HG3 . . 5.500 3.569 2.132 4.918 . 0 0 "[ . 1 . 2]" 1
7 1 4 GLN H 1 5 PRO QD . . 6.380 3.431 2.512 4.496 . 0 0 "[ . 1 . 2]" 1
8 1 5 PRO HA 1 6 THR H . . 2.960 2.338 2.167 2.578 . 0 0 "[ . 1 . 2]" 1
9 1 6 THR H 1 6 THR HB . . 3.580 3.077 2.490 3.653 0.073 14 0 "[ . 1 . 2]" 1
10 1 6 THR HA 1 7 TYR H . . 3.140 2.464 2.102 3.212 0.072 7 0 "[ . 1 . 2]" 1
11 1 6 THR HB 1 7 TYR H . . 3.760 3.494 2.565 3.849 0.089 19 0 "[ . 1 . 2]" 1
12 1 6 THR MG 1 7 TYR H . . 6.530 3.140 2.030 4.378 . 0 0 "[ . 1 . 2]" 1
13 1 7 TYR H 1 7 TYR HB2 . . 3.860 3.053 2.167 3.858 . 0 0 "[ . 1 . 2]" 1
14 1 7 TYR H 1 7 TYR QB . . 3.580 2.737 2.146 3.453 . 0 0 "[ . 1 . 2]" 1
15 1 7 TYR H 1 7 TYR HB3 . . 3.860 3.445 2.711 3.920 0.060 10 0 "[ . 1 . 2]" 1
16 1 7 TYR H 1 8 PRO QD . . 6.380 3.667 2.575 4.516 . 0 0 "[ . 1 . 2]" 1
17 1 7 TYR HA 1 8 PRO HD2 . . 3.640 2.394 2.127 2.859 . 0 0 "[ . 1 . 2]" 1
18 1 7 TYR HA 1 8 PRO QD . . 3.350 2.179 2.080 2.298 . 0 0 "[ . 1 . 2]" 1
19 1 7 TYR HA 1 8 PRO HD3 . . 3.640 2.679 2.233 3.276 . 0 0 "[ . 1 . 2]" 1
20 1 7 TYR QB 1 8 PRO QD . . 6.300 3.018 2.039 3.919 . 0 0 "[ . 1 . 2]" 1
21 1 7 TYR HB2 1 8 PRO HD2 . . 7.250 3.986 2.125 5.032 . 0 0 "[ . 1 . 2]" 1
22 1 7 TYR HB2 1 8 PRO HD3 . . 7.250 4.665 3.594 5.131 . 0 0 "[ . 1 . 2]" 1
23 1 7 TYR HB3 1 8 PRO HD2 . . 7.250 3.684 2.070 5.098 . 0 0 "[ . 1 . 2]" 1
24 1 7 TYR HB3 1 8 PRO HD3 . . 7.250 4.485 3.336 5.247 . 0 0 "[ . 1 . 2]" 1
25 1 7 TYR QD 1 8 PRO QD . . 8.520 3.585 2.207 4.429 . 0 0 "[ . 1 . 2]" 1
26 1 8 PRO HA 1 9 GLY H . . 3.110 2.513 2.161 3.183 0.073 19 0 "[ . 1 . 2]" 1
27 2 1 PRO HA 2 2 VAL H . . 3.020 2.329 2.112 2.769 . 0 0 "[ . 1 . 2]" 1
28 2 1 PRO HA 2 3 GLU H . . 4.910 3.993 3.427 4.982 0.072 17 0 "[ . 1 . 2]" 1
29 2 1 PRO QB 2 4 ASP H . . 5.480 2.924 2.152 4.069 . 0 0 "[ . 1 . 2]" 1
30 2 2 VAL H 2 2 VAL HB . . 3.240 2.616 2.307 2.916 . 0 0 "[ . 1 . 2]" 1
31 2 2 VAL H 2 3 GLU H . . 3.670 2.410 1.887 2.958 . 0 0 "[ . 1 . 2]" 1
32 2 2 VAL HA 2 4 ASP H . . 4.970 4.158 3.669 5.001 0.031 17 0 "[ . 1 . 2]" 1
33 2 2 VAL HA 2 5 LEU H . . 4.010 3.435 3.016 4.042 0.032 20 0 "[ . 1 . 2]" 1
34 2 2 VAL HA 2 5 LEU QD . . 6.550 3.439 2.618 4.292 . 0 0 "[ . 1 . 2]" 1
35 2 2 VAL HA 2 5 LEU HG . . 5.130 4.810 3.671 5.200 0.070 10 0 "[ . 1 . 2]" 1
36 2 2 VAL HB 2 3 GLU H . . 3.610 2.899 2.482 3.468 . 0 0 "[ . 1 . 2]" 1
37 2 2 VAL QG 2 3 GLU H . . 6.170 3.392 2.595 3.710 . 0 0 "[ . 1 . 2]" 1
38 2 2 VAL QG 2 3 GLU HA . . 5.530 3.793 3.375 4.124 . 0 0 "[ . 1 . 2]" 1
39 2 2 VAL MG1 2 3 GLU H . . 6.530 3.753 2.629 4.199 . 0 0 "[ . 1 . 2]" 1
40 2 2 VAL MG1 2 3 GLU HA . . 6.090 3.869 3.406 4.249 . 0 0 "[ . 1 . 2]" 1
41 2 2 VAL MG2 2 3 GLU H . . 6.530 3.933 3.607 4.168 . 0 0 "[ . 1 . 2]" 1
42 2 2 VAL MG2 2 3 GLU HA . . 6.090 5.524 5.332 5.626 . 0 0 "[ . 1 . 2]" 1
43 2 3 GLU H 2 4 ASP H . . 3.580 2.756 2.588 2.968 . 0 0 "[ . 1 . 2]" 1
44 2 3 GLU HA 2 6 ILE H . . 3.950 3.436 2.954 3.920 . 0 0 "[ . 1 . 2]" 1
45 2 3 GLU HA 2 6 ILE HB . . 3.170 2.815 2.052 3.235 0.065 20 0 "[ . 1 . 2]" 1
46 2 3 GLU HA 2 7 ARG H . . 5.410 4.038 3.172 4.962 . 0 0 "[ . 1 . 2]" 1
47 2 4 ASP H 2 4 ASP HB2 . . 3.670 2.714 2.136 3.678 0.008 3 0 "[ . 1 . 2]" 1
48 2 4 ASP H 2 4 ASP QB . . 3.360 2.287 2.115 2.842 . 0 0 "[ . 1 . 2]" 1
49 2 4 ASP H 2 4 ASP HB3 . . 3.670 2.635 2.334 3.624 . 0 0 "[ . 1 . 2]" 1
50 2 4 ASP H 2 5 LEU H . . 3.300 2.572 2.076 2.798 . 0 0 "[ . 1 . 2]" 1
51 2 4 ASP HA 2 5 LEU H . . 3.450 3.513 3.473 3.536 0.086 11 0 "[ . 1 . 2]" 1
52 2 4 ASP HA 2 7 ARG H . . 4.110 3.595 3.172 4.153 0.043 12 0 "[ . 1 . 2]" 1
53 2 4 ASP HA 2 7 ARG HE . . 5.500 4.395 2.367 5.572 0.072 5 0 "[ . 1 . 2]" 1
54 2 4 ASP QB 2 5 LEU H . . 3.970 2.846 2.286 3.675 . 0 0 "[ . 1 . 2]" 1
55 2 4 ASP HB2 2 5 LEU H . . 4.230 3.827 2.931 4.297 0.067 7 0 "[ . 1 . 2]" 1
56 2 4 ASP HB3 2 5 LEU H . . 4.230 3.044 2.310 4.112 . 0 0 "[ . 1 . 2]" 1
57 2 5 LEU H 2 5 LEU HB2 . . 3.270 2.298 2.031 2.716 . 0 0 "[ . 1 . 2]" 1
58 2 5 LEU H 2 5 LEU QB . . 3.040 2.113 1.987 2.219 . 0 0 "[ . 1 . 2]" 1
59 2 5 LEU H 2 5 LEU HB3 . . 3.270 2.811 2.321 3.361 0.091 9 0 "[ . 1 . 2]" 1
60 2 5 LEU H 2 5 LEU HG . . 4.260 4.231 3.348 4.347 0.087 11 0 "[ . 1 . 2]" 1
61 2 5 LEU H 2 6 ILE H . . 3.480 2.602 2.160 2.864 . 0 0 "[ . 1 . 2]" 1
62 2 5 LEU HA 2 8 PHE QB . . 4.360 2.833 2.296 3.868 . 0 0 "[ . 1 . 2]" 1
63 2 5 LEU HA 2 8 PHE QD . . 7.620 4.268 2.903 4.938 . 0 0 "[ . 1 . 2]" 1
64 2 5 LEU QD 2 8 PHE QB . . 8.510 3.451 2.715 4.474 . 0 0 "[ . 1 . 2]" 1
65 2 5 LEU QD 2 8 PHE QD . . 9.750 3.799 2.219 4.927 . 0 0 "[ . 1 . 2]" 1
66 2 5 LEU QD 2 8 PHE QE . . 9.750 5.038 3.485 6.023 . 0 0 "[ . 1 . 2]" 1
67 2 5 LEU QD 2 8 PHE HZ . . 7.630 6.597 5.259 7.733 0.103 20 0 "[ . 1 . 2]" 1
68 2 5 LEU QD 2 9 TYR QD . . 9.770 3.891 2.283 5.455 . 0 0 "[ . 1 . 2]" 1
69 2 5 LEU QD 2 9 TYR QE . . 9.760 5.036 3.047 6.385 . 0 0 "[ . 1 . 2]" 1
70 2 5 LEU HG 2 8 PHE QB . . 6.380 5.142 4.181 6.064 . 0 0 "[ . 1 . 2]" 1
71 2 5 LEU HG 2 9 TYR QD . . 7.640 5.512 3.423 6.172 . 0 0 "[ . 1 . 2]" 1
72 2 5 LEU HG 2 9 TYR QE . . 7.630 7.008 5.082 7.707 0.077 5 0 "[ . 1 . 2]" 1
73 2 6 ILE H 2 6 ILE HB . . 2.740 2.462 2.270 2.625 . 0 0 "[ . 1 . 2]" 1
74 2 6 ILE H 2 6 ILE MD . . 5.470 3.280 2.504 3.837 . 0 0 "[ . 1 . 2]" 1
75 2 6 ILE H 2 6 ILE HG12 . . 4.630 2.655 1.981 4.273 . 0 0 "[ . 1 . 2]" 1
76 2 6 ILE H 2 6 ILE QG . . 4.020 2.338 1.970 3.666 . 0 0 "[ . 1 . 2]" 1
77 2 6 ILE H 2 6 ILE HG13 . . 4.630 3.429 2.140 3.991 . 0 0 "[ . 1 . 2]" 1
78 2 6 ILE H 2 7 ARG H . . 3.640 2.758 2.279 3.107 . 0 0 "[ . 1 . 2]" 1
79 2 6 ILE H 2 8 PHE QD . . 7.620 6.702 5.167 7.369 . 0 0 "[ . 1 . 2]" 1
80 2 6 ILE HA 2 6 ILE HG12 . . 3.950 3.072 2.514 3.654 . 0 0 "[ . 1 . 2]" 1
81 2 6 ILE HA 2 6 ILE QG . . 3.640 2.852 2.338 3.170 . 0 0 "[ . 1 . 2]" 1
82 2 6 ILE HA 2 6 ILE HG13 . . 3.950 3.513 2.415 3.835 . 0 0 "[ . 1 . 2]" 1
83 2 6 ILE HA 2 9 TYR H . . 3.980 3.534 3.188 3.922 . 0 0 "[ . 1 . 2]" 1
84 2 6 ILE HA 2 9 TYR HB2 . . 3.610 3.308 2.781 3.680 0.070 11 0 "[ . 1 . 2]" 1
85 2 6 ILE HA 2 9 TYR QB . . 3.300 2.851 2.387 3.234 . 0 0 "[ . 1 . 2]" 1
86 2 6 ILE HA 2 9 TYR HB3 . . 3.610 3.197 2.478 3.684 0.074 4 0 "[ . 1 . 2]" 1
87 2 6 ILE HA 2 9 TYR QD . . 7.640 4.648 4.028 5.218 . 0 0 "[ . 1 . 2]" 1
88 2 6 ILE HA 2 10 ASN H . . 4.200 3.917 3.482 4.254 0.054 4 0 "[ . 1 . 2]" 1
89 2 6 ILE MG 2 7 ARG H . . 6.370 3.339 2.856 3.980 . 0 0 "[ . 1 . 2]" 1
90 2 6 ILE MG 2 7 ARG HA . . 5.540 3.425 3.166 3.814 . 0 0 "[ . 1 . 2]" 1
91 2 6 ILE MG 2 9 TYR QD . . 8.670 5.153 4.075 6.072 . 0 0 "[ . 1 . 2]" 1
92 2 6 ILE MG 2 9 TYR QE . . 8.660 6.756 5.817 7.788 . 0 0 "[ . 1 . 2]" 1
93 2 6 ILE MG 2 10 ASN H . . 6.530 3.922 3.752 4.235 . 0 0 "[ . 1 . 2]" 1
94 2 6 ILE MG 2 10 ASN HD21 . . 5.750 4.739 2.323 5.708 . 0 0 "[ . 1 . 2]" 1
95 2 6 ILE MG 2 10 ASN QD . . 5.530 4.358 2.093 5.143 . 0 0 "[ . 1 . 2]" 1
96 2 6 ILE MG 2 10 ASN HD22 . . 5.750 5.156 2.379 5.844 0.094 19 0 "[ . 1 . 2]" 1
97 2 7 ARG H 2 7 ARG QB . . 3.870 2.403 2.187 2.601 . 0 0 "[ . 1 . 2]" 1
98 2 7 ARG H 2 7 ARG HG2 . . 5.500 3.406 2.193 4.571 . 0 0 "[ . 1 . 2]" 1
99 2 7 ARG H 2 7 ARG HG3 . . 5.500 3.673 2.151 4.595 . 0 0 "[ . 1 . 2]" 1
100 2 7 ARG H 2 8 PHE H . . 3.640 2.833 2.555 3.053 . 0 0 "[ . 1 . 2]" 1
101 2 7 ARG HA 2 7 ARG HG2 . . 4.140 3.212 2.412 4.213 0.073 9 0 "[ . 1 . 2]" 1
102 2 7 ARG HA 2 7 ARG QG . . 3.950 2.796 2.366 3.515 . 0 0 "[ . 1 . 2]" 1
103 2 7 ARG HA 2 7 ARG HG3 . . 4.140 3.249 2.450 3.912 . 0 0 "[ . 1 . 2]" 1
104 2 7 ARG HA 2 9 TYR H . . 4.040 4.070 3.491 4.134 0.094 19 0 "[ . 1 . 2]" 1
105 2 7 ARG HA 2 10 ASN H . . 4.040 3.366 3.024 3.724 . 0 0 "[ . 1 . 2]" 1
106 2 7 ARG HA 2 10 ASN HB2 . . 3.700 3.198 2.120 3.774 0.074 2 0 "[ . 1 . 2]" 1
107 2 7 ARG HA 2 10 ASN QB . . 3.390 2.409 2.109 2.655 . 0 0 "[ . 1 . 2]" 1
108 2 7 ARG HA 2 10 ASN HB3 . . 3.700 2.775 2.248 3.760 0.060 13 0 "[ . 1 . 2]" 1
109 2 7 ARG HA 2 10 ASN HD21 . . 5.500 3.903 3.397 4.648 . 0 0 "[ . 1 . 2]" 1
110 2 7 ARG HA 2 10 ASN HD22 . . 5.500 5.343 4.693 5.577 0.077 19 0 "[ . 1 . 2]" 1
111 2 7 ARG HA 2 11 ASP H . . 5.220 3.995 3.687 4.363 . 0 0 "[ . 1 . 2]" 1
112 2 8 PHE H 2 9 TYR H . . 3.420 2.727 2.446 2.944 . 0 0 "[ . 1 . 2]" 1
113 2 8 PHE HA 2 11 ASP H . . 4.010 3.737 3.368 4.088 0.078 17 0 "[ . 1 . 2]" 1
114 2 8 PHE HA 2 11 ASP QB . . 4.550 3.054 2.599 4.094 . 0 0 "[ . 1 . 2]" 1
115 2 8 PHE QB 2 12 LEU QD . . 8.510 4.763 3.743 5.860 . 0 0 "[ . 1 . 2]" 1
116 2 8 PHE QD 2 9 TYR H . . 7.620 4.014 3.323 4.821 . 0 0 "[ . 1 . 2]" 1
117 2 8 PHE QD 2 12 LEU QD . . 9.750 3.789 2.319 5.150 . 0 0 "[ . 1 . 2]" 1
118 2 8 PHE QE 2 12 LEU QD . . 9.750 3.582 2.282 5.942 . 0 0 "[ . 1 . 2]" 1
119 2 8 PHE HZ 2 12 LEU QD . . 7.630 4.392 2.639 7.575 . 0 0 "[ . 1 . 2]" 1
120 2 9 TYR H 2 9 TYR HB2 . . 3.210 2.353 2.094 2.759 . 0 0 "[ . 1 . 2]" 1
121 2 9 TYR H 2 9 TYR QB . . 2.930 2.224 2.069 2.530 . 0 0 "[ . 1 . 2]" 1
122 2 9 TYR H 2 9 TYR HB3 . . 3.210 2.822 2.495 3.226 0.016 13 0 "[ . 1 . 2]" 1
123 2 9 TYR QB 2 10 ASN H . . 3.140 2.450 2.201 2.834 . 0 0 "[ . 1 . 2]" 1
124 2 9 TYR HB2 2 10 ASN H . . 3.450 3.459 3.084 3.529 0.079 18 0 "[ . 1 . 2]" 1
125 2 9 TYR HB3 2 10 ASN H . . 3.450 2.519 2.223 2.987 . 0 0 "[ . 1 . 2]" 1
126 2 9 TYR QD 2 10 ASN H . . 7.640 4.036 3.280 4.573 . 0 0 "[ . 1 . 2]" 1
127 2 9 TYR QD 2 12 LEU QD . . 9.770 3.760 2.658 4.711 . 0 0 "[ . 1 . 2]" 1
128 2 9 TYR QD 2 13 GLN QB . . 8.520 4.444 2.496 5.761 . 0 0 "[ . 1 . 2]" 1
129 2 9 TYR QD 2 13 GLN HG2 . . 7.640 4.316 2.796 5.557 . 0 0 "[ . 1 . 2]" 1
130 2 9 TYR QD 2 13 GLN HG3 . . 7.640 4.272 2.498 5.905 . 0 0 "[ . 1 . 2]" 1
131 2 9 TYR QE 2 12 LEU QD . . 9.760 4.226 2.750 5.436 . 0 0 "[ . 1 . 2]" 1
132 2 9 TYR QE 2 13 GLN QB . . 8.510 5.048 2.585 6.580 . 0 0 "[ . 1 . 2]" 1
133 2 9 TYR QE 2 13 GLN HG2 . . 7.630 4.787 3.086 6.292 . 0 0 "[ . 1 . 2]" 1
134 2 9 TYR QE 2 13 GLN HG3 . . 7.630 4.997 3.259 7.701 0.071 13 0 "[ . 1 . 2]" 1
135 2 10 ASN H 2 10 ASN HB2 . . 3.550 2.427 2.232 2.614 . 0 0 "[ . 1 . 2]" 1
136 2 10 ASN H 2 10 ASN QB . . 3.230 2.233 2.049 2.314 . 0 0 "[ . 1 . 2]" 1
137 2 10 ASN H 2 10 ASN HB3 . . 3.550 2.759 2.341 3.601 0.051 4 0 "[ . 1 . 2]" 1
138 2 10 ASN H 2 11 ASP H . . 3.580 2.779 2.590 2.999 . 0 0 "[ . 1 . 2]" 1
139 2 10 ASN HA 2 10 ASN HD22 . . 5.500 4.471 3.702 4.691 . 0 0 "[ . 1 . 2]" 1
140 2 10 ASN HA 2 13 GLN H . . 4.070 3.386 2.970 3.945 . 0 0 "[ . 1 . 2]" 1
141 2 10 ASN HA 2 13 GLN QB . . 4.580 3.065 2.150 4.354 . 0 0 "[ . 1 . 2]" 1
142 2 10 ASN HA 2 13 GLN HE21 . . 5.500 4.029 2.338 5.568 0.068 1 0 "[ . 1 . 2]" 1
143 2 10 ASN HA 2 13 GLN HE22 . . 5.500 4.563 3.266 5.573 0.073 10 0 "[ . 1 . 2]" 1
144 2 10 ASN HA 2 13 GLN HG2 . . 5.030 3.624 2.054 5.081 0.051 12 0 "[ . 1 . 2]" 1
145 2 10 ASN HA 2 13 GLN QG . . 4.800 2.837 2.014 4.147 . 0 0 "[ . 1 . 2]" 1
146 2 10 ASN HA 2 13 GLN HG3 . . 5.030 3.336 2.239 5.101 0.071 3 0 "[ . 1 . 2]" 1
147 2 10 ASN QB 2 11 ASP H . . 3.760 2.832 2.584 3.089 . 0 0 "[ . 1 . 2]" 1
148 2 10 ASN HB2 2 11 ASP H . . 4.010 3.854 2.931 4.086 0.076 17 0 "[ . 1 . 2]" 1
149 2 10 ASN HB3 2 11 ASP H . . 4.010 3.016 2.619 3.745 . 0 0 "[ . 1 . 2]" 1
150 2 11 ASP H 2 11 ASP HB2 . . 3.610 2.474 2.129 2.863 . 0 0 "[ . 1 . 2]" 1
151 2 11 ASP H 2 11 ASP QB . . 3.270 2.232 2.102 2.421 . 0 0 "[ . 1 . 2]" 1
152 2 11 ASP H 2 11 ASP HB3 . . 3.610 2.656 2.192 3.491 . 0 0 "[ . 1 . 2]" 1
153 2 11 ASP H 2 12 LEU H . . 3.480 2.716 2.474 2.895 . 0 0 "[ . 1 . 2]" 1
154 2 11 ASP H 2 13 GLN H . . 4.200 4.141 3.903 4.278 0.078 9 0 "[ . 1 . 2]" 1
155 2 11 ASP HA 2 14 GLN H . . 3.550 3.369 3.172 3.611 0.061 3 0 "[ . 1 . 2]" 1
156 2 11 ASP HA 2 14 GLN HB2 . . 3.800 3.046 2.197 3.567 . 0 0 "[ . 1 . 2]" 1
157 2 11 ASP HA 2 14 GLN HB3 . . 3.800 2.901 2.257 3.812 0.012 20 0 "[ . 1 . 2]" 1
158 2 11 ASP HA 2 14 GLN QG . . 6.380 4.493 3.763 4.997 . 0 0 "[ . 1 . 2]" 1
159 2 11 ASP QB 2 12 LEU H . . 3.730 2.594 2.225 2.875 . 0 0 "[ . 1 . 2]" 1
160 2 11 ASP HB2 2 12 LEU H . . 4.040 3.787 2.870 4.081 0.041 10 0 "[ . 1 . 2]" 1
161 2 11 ASP HB3 2 12 LEU H . . 4.040 2.670 2.250 3.290 . 0 0 "[ . 1 . 2]" 1
162 2 12 LEU H 2 12 LEU HG . . 3.580 2.567 1.946 3.645 0.065 15 0 "[ . 1 . 2]" 1
163 2 12 LEU H 2 14 GLN H . . 5.410 4.036 3.688 4.319 . 0 0 "[ . 1 . 2]" 1
164 2 12 LEU HA 2 12 LEU HG . . 2.990 2.851 2.356 3.076 0.086 6 0 "[ . 1 . 2]" 1
165 2 12 LEU HA 2 15 TYR H . . 4.230 3.605 3.386 3.931 . 0 0 "[ . 1 . 2]" 1
166 2 12 LEU QD 2 13 GLN HA . . 7.630 5.135 4.952 5.263 . 0 0 "[ . 1 . 2]" 1
167 2 12 LEU QD 2 15 TYR HB2 . . 7.630 4.581 3.820 5.814 . 0 0 "[ . 1 . 2]" 1
168 2 12 LEU QD 2 15 TYR HB3 . . 7.630 4.290 3.414 5.472 . 0 0 "[ . 1 . 2]" 1
169 2 12 LEU QD 2 15 TYR QD . . 9.770 4.628 3.178 6.058 . 0 0 "[ . 1 . 2]" 1
170 2 12 LEU QD 2 15 TYR QE . . 9.760 5.743 4.465 7.269 . 0 0 "[ . 1 . 2]" 1
171 2 12 LEU QD 2 16 LEU H . . 7.630 5.800 5.000 6.304 . 0 0 "[ . 1 . 2]" 1
172 2 12 LEU QD 2 16 LEU QB . . 8.510 5.855 5.408 6.399 . 0 0 "[ . 1 . 2]" 1
173 2 13 GLN H 2 13 GLN HG2 . . 4.290 3.155 1.919 4.356 0.066 3 0 "[ . 1 . 2]" 1
174 2 13 GLN H 2 13 GLN QG . . 4.140 2.486 1.910 3.881 . 0 0 "[ . 1 . 2]" 1
175 2 13 GLN H 2 13 GLN HG3 . . 4.290 2.946 2.096 4.358 0.068 3 0 "[ . 1 . 2]" 1
176 2 13 GLN H 2 14 GLN H . . 3.210 2.618 2.354 2.866 . 0 0 "[ . 1 . 2]" 1
177 2 13 GLN HA 2 13 GLN QG . . 3.910 2.773 2.274 3.525 . 0 0 "[ . 1 . 2]" 1
178 2 13 GLN HA 2 15 TYR H . . 4.820 4.371 4.218 4.603 . 0 0 "[ . 1 . 2]" 1
179 2 13 GLN HA 2 16 LEU H . . 3.950 3.365 3.013 3.607 . 0 0 "[ . 1 . 2]" 1
180 2 13 GLN HA 2 16 LEU QB . . 4.050 2.706 2.430 3.222 . 0 0 "[ . 1 . 2]" 1
181 2 13 GLN HA 2 16 LEU QD . . 6.390 2.700 2.288 3.235 . 0 0 "[ . 1 . 2]" 1
182 2 13 GLN HA 2 16 LEU HG . . 3.950 3.820 3.285 4.016 0.066 2 0 "[ . 1 . 2]" 1
183 2 13 GLN HA 2 17 ASN H . . 4.660 4.567 4.300 4.737 0.077 17 0 "[ . 1 . 2]" 1
184 2 14 GLN H 2 14 GLN HB2 . . 3.050 2.363 1.908 2.551 . 0 0 "[ . 1 . 2]" 1
185 2 14 GLN H 2 14 GLN QB . . 2.760 2.194 1.892 2.304 . 0 0 "[ . 1 . 2]" 1
186 2 14 GLN H 2 14 GLN HB3 . . 3.050 2.686 2.430 3.140 0.090 13 0 "[ . 1 . 2]" 1
187 2 14 GLN H 2 15 TYR H . . 3.170 2.628 2.516 2.809 . 0 0 "[ . 1 . 2]" 1
188 2 14 GLN H 2 16 LEU H . . 5.280 4.049 3.811 4.373 . 0 0 "[ . 1 . 2]" 1
189 2 14 GLN HA 2 14 GLN HB2 . . 2.960 2.566 2.449 2.956 . 0 0 "[ . 1 . 2]" 1
190 2 14 GLN HA 2 14 GLN HB3 . . 2.960 3.010 2.845 3.034 0.074 8 0 "[ . 1 . 2]" 1
191 2 14 GLN HA 2 15 TYR H . . 3.450 3.524 3.513 3.532 0.082 20 0 "[ . 1 . 2]" 1
192 2 14 GLN HA 2 17 ASN H . . 3.640 3.219 2.979 3.541 . 0 0 "[ . 1 . 2]" 1
193 2 14 GLN HA 2 17 ASN HB2 . . 3.700 2.452 2.217 2.964 . 0 0 "[ . 1 . 2]" 1
194 2 14 GLN HA 2 17 ASN QB . . 3.460 2.362 2.193 2.648 . 0 0 "[ . 1 . 2]" 1
195 2 14 GLN HA 2 17 ASN HB3 . . 3.700 3.403 2.295 3.778 0.078 5 0 "[ . 1 . 2]" 1
196 2 14 GLN HA 2 17 ASN HD21 . . 5.500 3.752 3.180 4.608 . 0 0 "[ . 1 . 2]" 1
197 2 14 GLN HA 2 17 ASN HD22 . . 5.500 5.308 4.639 5.577 0.077 2 0 "[ . 1 . 2]" 1
198 2 14 GLN HB2 2 15 TYR H . . 3.760 3.694 2.843 3.827 0.067 12 0 "[ . 1 . 2]" 1
199 2 14 GLN HB2 2 15 TYR QD . . 7.640 6.865 5.867 7.311 . 0 0 "[ . 1 . 2]" 1
200 2 14 GLN HB3 2 15 TYR H . . 3.760 2.623 2.295 2.861 . 0 0 "[ . 1 . 2]" 1
201 2 14 GLN HB3 2 15 TYR QD . . 7.640 5.444 4.164 6.025 . 0 0 "[ . 1 . 2]" 1
202 2 14 GLN QG 2 15 TYR H . . 6.380 3.875 3.569 4.325 . 0 0 "[ . 1 . 2]" 1
203 2 14 GLN QG 2 15 TYR QD . . 8.520 5.631 4.746 6.909 . 0 0 "[ . 1 . 2]" 1
204 2 15 TYR H 2 15 TYR HB2 . . 3.170 2.373 2.004 2.759 . 0 0 "[ . 1 . 2]" 1
205 2 15 TYR H 2 15 TYR HB3 . . 3.170 2.660 2.287 3.183 0.013 1 0 "[ . 1 . 2]" 1
206 2 15 TYR H 2 16 LEU H . . 3.240 2.794 2.705 2.935 . 0 0 "[ . 1 . 2]" 1
207 2 15 TYR HA 2 18 VAL H . . 4.070 3.719 3.417 3.899 . 0 0 "[ . 1 . 2]" 1
208 2 15 TYR HA 2 18 VAL HB . . 3.580 3.478 2.966 3.661 0.081 9 0 "[ . 1 . 2]" 1
209 2 15 TYR HA 2 19 VAL HB . . 4.350 4.421 4.342 4.442 0.092 13 0 "[ . 1 . 2]" 1
210 2 15 TYR QD 2 16 LEU H . . 7.640 4.198 2.848 4.846 . 0 0 "[ . 1 . 2]" 1
211 2 15 TYR QD 2 16 LEU HA . . 6.490 4.348 3.117 5.118 . 0 0 "[ . 1 . 2]" 1
212 2 15 TYR QD 2 16 LEU QB . . 8.520 5.073 4.171 5.904 . 0 0 "[ . 1 . 2]" 1
213 2 15 TYR QD 2 16 LEU QD . . 9.770 3.244 2.403 4.399 . 0 0 "[ . 1 . 2]" 1
214 2 15 TYR QD 2 16 LEU HG . . 7.640 3.470 2.353 5.165 . 0 0 "[ . 1 . 2]" 1
215 2 15 TYR QD 2 18 VAL QG . . 10.230 5.063 4.511 5.397 . 0 0 "[ . 1 . 2]" 1
216 2 15 TYR QD 2 19 VAL MG1 . . 8.670 4.532 3.782 5.045 . 0 0 "[ . 1 . 2]" 1
217 2 15 TYR QD 2 19 VAL MG2 . . 8.670 3.158 2.131 3.760 . 0 0 "[ . 1 . 2]" 1
218 2 15 TYR QE 2 16 LEU QD . . 9.760 4.269 2.673 5.801 . 0 0 "[ . 1 . 2]" 1
219 2 15 TYR QE 2 19 VAL MG1 . . 8.660 4.013 2.800 4.904 . 0 0 "[ . 1 . 2]" 1
220 2 15 TYR QE 2 19 VAL MG2 . . 8.660 3.155 2.400 4.043 . 0 0 "[ . 1 . 2]" 1
221 2 16 LEU H 2 16 LEU HG . . 3.920 2.626 2.142 3.022 . 0 0 "[ . 1 . 2]" 1
222 2 16 LEU H 2 17 ASN H . . 3.420 2.340 1.819 2.858 . 0 0 "[ . 1 . 2]" 1
223 2 16 LEU H 2 18 VAL H . . 5.500 3.972 3.533 4.442 . 0 0 "[ . 1 . 2]" 1
224 2 16 LEU HA 2 16 LEU HG . . 2.990 2.984 2.844 3.058 0.068 8 0 "[ . 1 . 2]" 1
225 2 16 LEU HA 2 17 ASN H . . 3.240 3.320 3.279 3.339 0.099 18 0 "[ . 1 . 2]" 1
226 2 16 LEU HA 2 18 VAL H . . 4.230 4.081 3.778 4.323 0.093 8 0 "[ . 1 . 2]" 1
227 2 16 LEU HA 2 19 VAL H . . 3.640 3.616 3.251 3.724 0.084 17 0 "[ . 1 . 2]" 1
228 2 16 LEU HA 2 19 VAL HB . . 3.450 3.179 2.615 3.498 0.048 10 0 "[ . 1 . 2]" 1
229 2 16 LEU HA 2 19 VAL MG1 . . 6.160 4.396 3.723 4.831 . 0 0 "[ . 1 . 2]" 1
230 2 16 LEU HA 2 19 VAL QG . . 5.190 3.797 3.279 4.103 . 0 0 "[ . 1 . 2]" 1
231 2 16 LEU HA 2 19 VAL MG2 . . 6.160 4.187 3.641 4.901 . 0 0 "[ . 1 . 2]" 1
232 2 16 LEU HA 2 20 THR H . . 4.200 3.311 2.742 4.001 . 0 0 "[ . 1 . 2]" 1
233 2 16 LEU HA 2 20 THR MG . . 6.530 4.180 3.244 5.032 . 0 0 "[ . 1 . 2]" 1
234 2 16 LEU QB 2 17 ASN H . . 4.330 3.199 2.889 3.433 . 0 0 "[ . 1 . 2]" 1
235 2 16 LEU QD 2 17 ASN H . . 7.630 4.379 4.217 4.458 . 0 0 "[ . 1 . 2]" 1
236 2 16 LEU HG 2 17 ASN H . . 4.600 4.613 4.411 4.685 0.085 11 0 "[ . 1 . 2]" 1
237 2 17 ASN H 2 17 ASN HB2 . . 3.270 2.248 2.094 2.356 . 0 0 "[ . 1 . 2]" 1
238 2 17 ASN H 2 17 ASN QB . . 3.020 2.208 2.074 2.313 . 0 0 "[ . 1 . 2]" 1
239 2 17 ASN H 2 17 ASN HB3 . . 3.270 3.279 2.721 3.372 0.102 12 0 "[ . 1 . 2]" 1
240 2 17 ASN H 2 17 ASN HD21 . . 5.500 3.855 2.923 4.575 . 0 0 "[ . 1 . 2]" 1
241 2 17 ASN H 2 17 ASN HD22 . . 5.500 5.094 4.372 5.591 0.091 4 0 "[ . 1 . 2]" 1
242 2 17 ASN H 2 18 VAL H . . 3.360 2.251 1.933 2.609 . 0 0 "[ . 1 . 2]" 1
243 2 17 ASN HA 2 17 ASN HB2 . . 3.050 2.960 2.692 3.052 0.002 14 0 "[ . 1 . 2]" 1
244 2 17 ASN HA 2 17 ASN HB3 . . 3.050 2.812 2.650 3.044 . 0 0 "[ . 1 . 2]" 1
245 2 17 ASN HA 2 17 ASN HD22 . . 5.500 4.242 3.653 4.606 . 0 0 "[ . 1 . 2]" 1
246 2 17 ASN HA 2 19 VAL H . . 4.140 4.229 4.213 4.240 0.100 6 0 "[ . 1 . 2]" 1
247 2 17 ASN HA 2 21 ARG H . . 4.170 3.690 3.124 4.257 0.087 14 0 "[ . 1 . 2]" 1
248 2 17 ASN QB 2 18 VAL QG . . 8.040 2.807 2.512 3.061 . 0 0 "[ . 1 . 2]" 1
249 2 17 ASN HB2 2 18 VAL H . . 3.890 3.536 2.967 3.961 0.071 2 0 "[ . 1 . 2]" 1
250 2 17 ASN HB2 2 18 VAL MG1 . . 9.650 6.039 5.678 6.524 . 0 0 "[ . 1 . 2]" 1
251 2 17 ASN HB2 2 18 VAL MG2 . . 9.650 3.562 3.188 4.093 . 0 0 "[ . 1 . 2]" 1
252 2 17 ASN HB3 2 18 VAL H . . 3.890 3.596 3.189 3.947 0.057 9 0 "[ . 1 . 2]" 1
253 2 17 ASN HB3 2 18 VAL MG1 . . 9.650 5.455 5.192 5.741 . 0 0 "[ . 1 . 2]" 1
254 2 17 ASN HB3 2 18 VAL MG2 . . 9.650 3.009 2.561 3.436 . 0 0 "[ . 1 . 2]" 1
255 2 18 VAL H 2 18 VAL HB . . 2.930 2.504 2.330 2.814 . 0 0 "[ . 1 . 2]" 1
256 2 18 VAL H 2 19 VAL H . . 3.170 1.983 1.701 2.247 . 0 0 "[ . 1 . 2]" 1
257 2 18 VAL H 2 20 THR H . . 4.480 4.043 3.398 4.413 . 0 0 "[ . 1 . 2]" 1
258 2 18 VAL HA 2 20 THR H . . 5.190 5.124 4.459 5.281 0.091 7 0 "[ . 1 . 2]" 1
259 2 18 VAL HA 2 21 ARG H . . 4.200 4.032 3.569 4.279 0.079 3 0 "[ . 1 . 2]" 1
260 2 18 VAL HA 2 21 ARG QB . . 5.140 3.019 2.518 3.536 . 0 0 "[ . 1 . 2]" 1
261 2 18 VAL HA 2 21 ARG QG . . 6.380 4.612 2.405 5.472 . 0 0 "[ . 1 . 2]" 1
262 2 18 VAL HB 2 19 VAL H . . 3.210 3.205 2.885 3.287 0.077 3 0 "[ . 1 . 2]" 1
263 2 18 VAL QG 2 19 VAL H . . 5.370 3.559 3.424 3.617 . 0 0 "[ . 1 . 2]" 1
264 2 18 VAL MG1 2 19 VAL H . . 6.310 3.919 3.740 4.087 . 0 0 "[ . 1 . 2]" 1
265 2 18 VAL MG1 2 22 HIS HD2 . . 6.530 4.459 2.657 5.432 . 0 0 "[ . 1 . 2]" 1
266 2 18 VAL MG2 2 19 VAL H . . 6.310 4.090 3.924 4.239 . 0 0 "[ . 1 . 2]" 1
267 2 18 VAL MG2 2 22 HIS HD2 . . 6.530 5.865 4.438 6.618 0.088 9 0 "[ . 1 . 2]" 1
268 2 19 VAL H 2 19 VAL HB . . 3.050 2.437 2.203 2.673 . 0 0 "[ . 1 . 2]" 1
269 2 19 VAL H 2 20 THR H . . 3.360 2.556 2.308 2.820 . 0 0 "[ . 1 . 2]" 1
270 2 19 VAL HA 2 19 VAL HB . . 3.020 3.017 2.964 3.034 0.014 2 0 "[ . 1 . 2]" 1
271 2 19 VAL HA 2 20 THR H . . 3.480 3.562 3.549 3.571 0.091 13 0 "[ . 1 . 2]" 1
272 2 19 VAL HA 2 22 HIS H . . 4.880 4.000 3.353 4.494 . 0 0 "[ . 1 . 2]" 1
273 2 19 VAL HA 2 22 HIS HB2 . . 5.190 3.849 3.181 4.857 . 0 0 "[ . 1 . 2]" 1
274 2 19 VAL HA 2 22 HIS QB . . 4.740 3.512 2.922 4.074 . 0 0 "[ . 1 . 2]" 1
275 2 19 VAL HA 2 22 HIS HB3 . . 5.190 4.510 2.981 5.269 0.079 3 0 "[ . 1 . 2]" 1
276 2 19 VAL HB 2 20 THR H . . 3.390 2.507 2.216 2.980 . 0 0 "[ . 1 . 2]" 1
277 2 19 VAL QG 2 20 THR H . . 5.510 2.982 2.577 3.418 . 0 0 "[ . 1 . 2]" 1
278 2 19 VAL MG1 2 20 THR H . . 5.850 3.114 2.602 3.661 . 0 0 "[ . 1 . 2]" 1
279 2 19 VAL MG1 2 20 THR HA . . 6.530 3.471 3.192 3.729 . 0 0 "[ . 1 . 2]" 1
280 2 19 VAL MG2 2 20 THR H . . 5.850 3.904 3.698 4.193 . 0 0 "[ . 1 . 2]" 1
281 2 19 VAL MG2 2 20 THR HA . . 6.530 5.484 5.325 5.590 . 0 0 "[ . 1 . 2]" 1
282 2 20 THR H 2 20 THR HB . . 3.360 3.310 2.049 3.450 0.090 13 0 "[ . 1 . 2]" 1
283 2 20 THR H 2 20 THR MG . . 4.790 2.997 2.164 3.675 . 0 0 "[ . 1 . 2]" 1
284 2 20 THR H 2 21 ARG H . . 3.520 2.725 2.550 2.930 . 0 0 "[ . 1 . 2]" 1
285 2 20 THR HA 2 21 ARG H . . 3.480 3.537 3.471 3.566 0.086 8 0 "[ . 1 . 2]" 1
286 2 20 THR HA 2 24 TYR QD . . 7.640 5.011 3.062 6.409 . 0 0 "[ . 1 . 2]" 1
287 2 20 THR HB 2 21 ARG H . . 3.730 3.443 3.138 3.806 0.076 14 0 "[ . 1 . 2]" 1
288 2 20 THR HB 2 24 TYR H . . 4.110 4.180 4.153 4.202 0.092 14 0 "[ . 1 . 2]" 1
289 2 20 THR MG 2 21 ARG H . . 6.530 4.198 2.489 4.510 . 0 0 "[ . 1 . 2]" 1
290 2 20 THR MG 2 24 TYR H . . 6.530 3.725 2.330 4.908 . 0 0 "[ . 1 . 2]" 1
291 2 20 THR MG 2 24 TYR QB . . 7.400 2.914 2.027 5.043 . 0 0 "[ . 1 . 2]" 1
292 2 20 THR MG 2 24 TYR QD . . 8.670 3.653 2.137 4.861 . 0 0 "[ . 1 . 2]" 1
293 2 20 THR MG 2 24 TYR QE . . 8.660 4.837 2.323 6.029 . 0 0 "[ . 1 . 2]" 1
294 2 21 ARG H 2 22 HIS H . . 3.360 2.764 2.576 2.974 . 0 0 "[ . 1 . 2]" 1
295 2 21 ARG HA 2 22 HIS H . . 3.330 3.389 3.224 3.414 0.084 5 0 "[ . 1 . 2]" 1
296 2 21 ARG HA 2 24 TYR QE . . 7.630 7.160 5.670 7.710 0.080 5 0 "[ . 1 . 2]" 1
297 2 21 ARG QB 2 22 HIS HD2 . . 6.380 4.121 2.255 5.704 . 0 0 "[ . 1 . 2]" 1
298 2 21 ARG QG 2 22 HIS H . . 6.380 4.270 3.700 4.693 . 0 0 "[ . 1 . 2]" 1
299 2 21 ARG QG 2 22 HIS HD2 . . 6.380 4.842 3.168 6.470 0.090 2 0 "[ . 1 . 2]" 1
300 2 22 HIS H 2 22 HIS HB2 . . 3.520 2.432 2.093 2.875 . 0 0 "[ . 1 . 2]" 1
301 2 22 HIS H 2 22 HIS QB . . 3.330 2.320 2.071 2.517 . 0 0 "[ . 1 . 2]" 1
302 2 22 HIS H 2 22 HIS HB3 . . 3.520 3.229 2.553 3.598 0.078 8 0 "[ . 1 . 2]" 1
303 2 22 HIS H 2 22 HIS HD2 . . 5.500 4.132 2.793 5.429 . 0 0 "[ . 1 . 2]" 1
304 2 22 HIS H 2 23 ARG H . . 3.610 2.376 2.010 2.891 . 0 0 "[ . 1 . 2]" 1
305 2 22 HIS HA 2 22 HIS HD2 . . 5.310 3.426 2.186 4.344 . 0 0 "[ . 1 . 2]" 1
306 2 22 HIS QB 2 23 ARG H . . 4.200 3.394 2.519 3.831 . 0 0 "[ . 1 . 2]" 1
307 2 22 HIS HB2 2 23 ARG H . . 4.350 3.868 2.725 4.415 0.065 16 0 "[ . 1 . 2]" 1
308 2 22 HIS HB3 2 23 ARG H . . 4.350 3.855 2.951 4.404 0.054 9 0 "[ . 1 . 2]" 1
309 2 23 ARG H 2 23 ARG HG2 . . 5.500 4.121 2.058 5.111 . 0 0 "[ . 1 . 2]" 1
310 2 23 ARG H 2 23 ARG HG3 . . 5.500 4.308 2.979 5.112 . 0 0 "[ . 1 . 2]" 1
311 2 23 ARG QB 2 24 TYR H . . 4.550 2.771 1.872 3.946 . 0 0 "[ . 1 . 2]" 1
312 2 23 ARG QB 2 24 TYR QD . . 8.520 5.149 2.664 6.476 . 0 0 "[ . 1 . 2]" 1
313 2 23 ARG HG2 2 24 TYR H . . 5.500 4.468 2.692 5.328 . 0 0 "[ . 1 . 2]" 1
314 2 23 ARG HG3 2 24 TYR H . . 5.500 4.382 2.150 5.472 . 0 0 "[ . 1 . 2]" 1
315 2 24 TYR H 2 24 TYR HB2 . . 3.580 2.628 2.301 3.149 . 0 0 "[ . 1 . 2]" 1
316 2 24 TYR H 2 24 TYR QB . . 3.300 2.325 2.127 2.974 . 0 0 "[ . 1 . 2]" 1
317 2 24 TYR H 2 24 TYR HB3 . . 3.580 2.710 2.322 3.655 0.075 12 0 "[ . 1 . 2]" 1
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