NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
533530 |
2kxa   |
16907 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kxa
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 429
_Distance_constraint_stats_list.Viol_count 221
_Distance_constraint_stats_list.Viol_total 225.434
_Distance_constraint_stats_list.Viol_max 0.378
_Distance_constraint_stats_list.Viol_rms 0.0290
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.1020
_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 GLY 0.217 0.076 8 0 "[ . 1]"
1 2 LEU 1.404 0.287 10 0 "[ . 1]"
1 3 PHE 2.646 0.287 10 0 "[ . 1]"
1 4 GLY 0.000 0.000 . 0 "[ . 1]"
1 5 ALA 3.264 0.218 6 0 "[ . 1]"
1 6 ILE 0.146 0.146 2 0 "[ . 1]"
1 7 ALA 3.610 0.292 2 0 "[ . 1]"
1 8 GLY 0.047 0.031 2 0 "[ . 1]"
1 9 PHE 0.692 0.067 3 0 "[ . 1]"
1 10 ILE 4.590 0.292 2 0 "[ . 1]"
1 11 GLU 1.396 0.194 9 0 "[ . 1]"
1 12 GLY 0.043 0.026 9 0 "[ . 1]"
1 13 GLY 0.171 0.030 2 0 "[ . 1]"
1 14 TRP 1.467 0.137 10 0 "[ . 1]"
1 15 THR 4.136 0.378 9 0 "[ . 1]"
1 16 GLY 3.216 0.222 5 0 "[ . 1]"
1 17 MET 4.166 0.253 10 0 "[ . 1]"
1 18 ILE 4.707 0.378 9 0 "[ . 1]"
1 19 ASP 3.070 0.222 5 0 "[ . 1]"
1 20 GLY 0.000 0.000 . 0 "[ . 1]"
1 21 TRP 1.955 0.197 5 0 "[ . 1]"
1 22 TYR 0.183 0.073 5 0 "[ . 1]"
1 23 GLY 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 LEU HA 1 3 PHE H 2.760 2.210 3.310 2.723 2.718 2.727 . 0 0 "[ . 1]" 1
2 1 2 LEU HA 1 4 GLY H 3.730 2.240 4.480 3.454 3.433 3.464 . 0 0 "[ . 1]" 1
3 1 3 PHE H 1 4 GLY H 3.050 . 3.660 2.700 2.671 2.722 . 0 0 "[ . 1]" 1
4 1 3 PHE H 1 4 GLY QA 4.250 3.400 5.100 4.546 4.518 4.564 . 0 0 "[ . 1]" 1
5 1 4 GLY H 1 4 GLY QA 2.220 . 2.660 2.197 2.194 2.198 . 0 0 "[ . 1]" 1
6 1 4 GLY QA 1 5 ALA H 2.470 . 2.960 2.788 2.779 2.797 . 0 0 "[ . 1]" 1
7 1 4 GLY H 1 5 ALA H 2.700 2.160 3.240 2.716 2.694 2.735 . 0 0 "[ . 1]" 1
8 1 5 ALA H 1 6 ILE H 2.680 2.140 3.220 2.640 2.611 2.671 . 0 0 "[ . 1]" 1
9 1 6 ILE H 1 6 ILE HA 2.850 2.280 3.420 2.814 2.807 2.821 . 0 0 "[ . 1]" 1
10 1 6 ILE HA 1 7 ALA H 3.480 2.780 4.180 3.580 3.576 3.583 . 0 0 "[ . 1]" 1
11 1 6 ILE H 1 7 ALA H 2.600 2.080 3.120 2.813 2.786 2.842 . 0 0 "[ . 1]" 1
12 1 6 ILE H 1 7 ALA HA 5.040 4.030 6.050 5.399 5.379 5.419 . 0 0 "[ . 1]" 1
13 1 7 ALA H 1 7 ALA HA 2.610 2.090 3.130 2.838 2.832 2.847 . 0 0 "[ . 1]" 1
14 1 7 ALA HA 1 8 GLY H 3.370 2.700 4.040 3.557 3.552 3.562 . 0 0 "[ . 1]" 1
15 1 8 GLY H 1 8 GLY QA 2.090 . 2.510 2.203 2.201 2.206 . 0 0 "[ . 1]" 1
16 1 8 GLY QA 1 9 PHE H 2.870 2.300 3.440 2.765 2.755 2.773 . 0 0 "[ . 1]" 1
17 1 8 GLY H 1 9 PHE HA 5.050 3.530 6.570 5.213 5.200 5.228 . 0 0 "[ . 1]" 1
18 1 9 PHE H 1 10 ILE H 2.740 2.190 3.290 2.647 2.624 2.672 . 0 0 "[ . 1]" 1
19 1 10 ILE H 1 10 ILE HA 2.780 2.220 3.340 2.842 2.831 2.849 . 0 0 "[ . 1]" 1
20 1 10 ILE HA 1 11 GLU H 3.310 2.650 3.970 3.510 3.499 3.523 . 0 0 "[ . 1]" 1
21 1 10 ILE H 1 11 GLU H 2.480 . 2.980 2.603 2.583 2.640 . 0 0 "[ . 1]" 1
22 1 11 GLU H 1 11 GLU HA 2.500 . 3.000 2.919 2.905 2.929 . 0 0 "[ . 1]" 1
23 1 11 GLU HA 1 12 GLY H 3.460 2.770 4.150 3.566 3.558 3.579 . 0 0 "[ . 1]" 1
24 1 11 GLU H 1 12 GLY H 2.560 2.050 3.070 2.438 2.408 2.476 . 0 0 "[ . 1]" 1
25 1 12 GLY H 1 12 GLY HA3 2.510 2.010 3.010 2.432 2.424 2.445 . 0 0 "[ . 1]" 1
26 1 12 GLY H 1 12 GLY HA2 2.880 2.300 3.460 2.972 2.969 2.977 . 0 0 "[ . 1]" 1
27 1 12 GLY HA3 1 13 GLY H 3.370 2.700 4.380 3.510 3.496 3.519 . 0 0 "[ . 1]" 1
28 1 12 GLY HA2 1 13 GLY H 3.560 2.850 4.270 2.995 2.958 3.023 . 0 0 "[ . 1]" 1
29 1 12 GLY H 1 13 GLY H 2.250 . 2.700 2.692 2.674 2.726 0.026 9 0 "[ . 1]" 1
30 1 12 GLY H 1 13 GLY HA3 4.790 3.830 5.750 5.105 5.087 5.114 . 0 0 "[ . 1]" 1
31 1 12 GLY H 1 13 GLY HA2 4.390 3.510 5.270 4.644 4.629 4.654 . 0 0 "[ . 1]" 1
32 1 13 GLY H 1 13 GLY HA3 2.490 . 2.990 2.721 2.706 2.734 . 0 0 "[ . 1]" 1
33 1 13 GLY H 1 13 GLY HA2 2.280 . 2.740 2.325 2.321 2.332 . 0 0 "[ . 1]" 1
34 1 13 GLY HA3 1 14 TRP H 2.850 . 3.420 2.225 2.210 2.237 . 0 0 "[ . 1]" 1
35 1 13 GLY HA2 1 14 TRP H 3.120 . 3.740 2.978 2.967 3.005 . 0 0 "[ . 1]" 1
36 1 14 TRP HA 1 15 THR H 3.400 2.720 4.080 3.589 3.585 3.594 . 0 0 "[ . 1]" 1
37 1 13 GLY H 1 14 TRP H 4.000 3.200 4.800 4.625 4.616 4.634 . 0 0 "[ . 1]" 1
38 1 14 TRP H 1 15 THR H 3.200 2.560 3.840 3.064 3.032 3.087 . 0 0 "[ . 1]" 1
39 1 15 THR H 1 15 THR HA 2.510 2.010 3.010 2.755 2.744 2.767 . 0 0 "[ . 1]" 1
40 1 15 THR HA 1 16 GLY H 3.280 2.620 3.940 3.503 3.492 3.516 . 0 0 "[ . 1]" 1
41 1 15 THR H 1 16 GLY H 2.670 2.140 3.200 2.793 2.758 2.826 . 0 0 "[ . 1]" 1
42 1 15 THR H 1 16 GLY HA3 4.080 3.260 4.900 5.077 5.048 5.111 0.211 5 0 "[ . 1]" 1
43 1 15 THR H 1 16 GLY HA2 4.560 3.650 5.470 5.383 5.360 5.407 . 0 0 "[ . 1]" 1
44 1 16 GLY H 1 16 GLY HA3 2.370 . 2.840 2.287 2.284 2.292 . 0 0 "[ . 1]" 1
45 1 16 GLY H 1 16 GLY HA2 2.560 2.050 3.070 2.846 2.835 2.853 . 0 0 "[ . 1]" 1
46 1 16 GLY HA3 1 17 MET H 3.140 2.510 3.770 2.851 2.841 2.864 . 0 0 "[ . 1]" 1
47 1 16 GLY HA2 1 17 MET H 3.400 2.720 4.080 3.530 3.526 3.536 . 0 0 "[ . 1]" 1
48 1 16 GLY H 1 17 MET H 2.670 2.140 3.200 2.546 2.529 2.594 . 0 0 "[ . 1]" 1
49 1 17 MET HA 1 20 GLY H 3.150 2.520 3.780 3.242 3.181 3.276 . 0 0 "[ . 1]" 1
50 1 17 MET H 1 17 MET HA 3.110 2.490 3.730 2.799 2.792 2.814 . 0 0 "[ . 1]" 1
51 1 17 MET HA 1 18 ILE H 3.840 3.070 4.610 3.558 3.532 3.570 . 0 0 "[ . 1]" 1
52 1 17 MET H 1 18 ILE H 2.960 2.370 3.550 2.765 2.660 2.813 . 0 0 "[ . 1]" 1
53 1 18 ILE HA 1 21 TRP H 2.630 2.100 3.160 2.649 2.637 2.659 . 0 0 "[ . 1]" 1
54 1 18 ILE H 1 18 ILE HA 2.820 2.260 3.380 2.826 2.816 2.837 . 0 0 "[ . 1]" 1
55 1 18 ILE HA 1 19 ASP H 3.170 2.540 3.800 3.568 3.541 3.575 . 0 0 "[ . 1]" 1
56 1 18 ILE H 1 19 ASP H 2.620 2.100 3.140 2.771 2.748 2.804 . 0 0 "[ . 1]" 1
57 1 19 ASP H 1 19 ASP HA 2.590 2.070 3.110 2.778 2.762 2.811 . 0 0 "[ . 1]" 1
58 1 19 ASP H 1 20 GLY H 2.620 2.100 3.140 2.827 2.742 2.898 . 0 0 "[ . 1]" 1
59 1 20 GLY H 1 20 GLY QA 1.960 . 2.350 2.204 2.187 2.211 . 0 0 "[ . 1]" 1
60 1 20 GLY H 1 21 TRP H 2.710 2.170 3.250 2.586 2.546 2.663 . 0 0 "[ . 1]" 1
61 1 21 TRP H 1 21 TRP HA 2.840 2.270 3.410 2.827 2.820 2.840 . 0 0 "[ . 1]" 1
62 1 21 TRP HA 1 22 TYR H 3.720 2.980 4.460 3.567 3.547 3.578 . 0 0 "[ . 1]" 1
63 1 21 TRP H 1 22 TYR H 2.820 2.260 3.380 2.736 2.637 2.803 . 0 0 "[ . 1]" 1
64 1 22 TYR H 1 22 TYR HA 2.910 2.330 3.490 2.883 2.863 2.900 . 0 0 "[ . 1]" 1
65 1 22 TYR H 1 23 GLY H 2.660 2.130 3.190 2.457 2.395 2.527 . 0 0 "[ . 1]" 1
66 1 23 GLY H 1 23 GLY QA 1.890 . 2.270 2.210 2.197 2.221 . 0 0 "[ . 1]" 1
67 1 2 LEU QB 1 3 PHE H 2.660 . 3.330 2.340 2.246 2.438 . 0 0 "[ . 1]" 1
68 1 2 LEU QD 1 3 PHE H 3.650 2.740 4.560 3.723 3.323 3.886 . 0 0 "[ . 1]" 1
69 1 2 LEU HG 1 3 PHE H 4.200 3.150 5.250 3.814 3.440 4.635 . 0 0 "[ . 1]" 1
70 1 3 PHE H 1 3 PHE QB 2.260 . 2.830 2.427 2.161 2.678 . 0 0 "[ . 1]" 1
71 1 3 PHE QB 1 4 GLY H 2.870 . 3.590 2.447 2.393 2.515 . 0 0 "[ . 1]" 1
72 1 4 GLY H 1 5 ALA MB 4.840 2.420 6.050 4.384 4.365 4.405 . 0 0 "[ . 1]" 1
73 1 5 ALA H 1 5 ALA MB 2.240 . 2.800 2.228 2.217 2.237 . 0 0 "[ . 1]" 1
74 1 5 ALA MB 1 6 ILE H 2.900 2.170 3.630 2.405 2.357 2.446 . 0 0 "[ . 1]" 1
75 1 6 ILE H 1 6 ILE HB 1.930 . 2.410 1.952 1.932 1.986 . 0 0 "[ . 1]" 1
76 1 6 ILE H 1 6 ILE MD 3.310 2.480 4.140 3.365 3.321 3.401 . 0 0 "[ . 1]" 1
77 1 6 ILE MD 1 7 ALA H 4.060 3.040 5.080 4.229 4.197 4.290 . 0 0 "[ . 1]" 1
78 1 6 ILE H 1 6 ILE MG 3.310 2.480 4.140 3.756 3.752 3.763 . 0 0 "[ . 1]" 1
79 1 6 ILE MG 1 7 ALA H 2.940 2.200 3.680 3.150 3.103 3.202 . 0 0 "[ . 1]" 1
80 1 6 ILE H 1 7 ALA MB 4.450 3.340 5.560 4.448 4.420 4.481 . 0 0 "[ . 1]" 1
81 1 7 ALA H 1 7 ALA MB 2.100 . 2.630 2.220 2.209 2.228 . 0 0 "[ . 1]" 1
82 1 7 ALA MB 1 8 GLY H 2.710 2.030 3.390 2.488 2.468 2.518 . 0 0 "[ . 1]" 1
83 1 8 GLY H 1 9 PHE QB 4.760 3.570 5.950 4.333 4.310 4.355 . 0 0 "[ . 1]" 1
84 1 9 PHE H 1 9 PHE QB 2.370 . 2.960 2.207 2.197 2.214 . 0 0 "[ . 1]" 1
85 1 9 PHE QB 1 10 ILE H 3.020 2.260 3.780 2.550 2.523 2.568 . 0 0 "[ . 1]" 1
86 1 10 ILE H 1 10 ILE HB 2.290 . 2.860 2.448 2.409 2.468 . 0 0 "[ . 1]" 1
87 1 10 ILE HB 1 11 GLU H 1.850 . 2.310 2.193 2.126 2.225 . 0 0 "[ . 1]" 1
88 1 10 ILE HB 1 12 GLY H 2.630 . 3.290 2.421 2.372 2.512 . 0 0 "[ . 1]" 1
89 1 10 ILE H 1 10 ILE MD 2.900 2.170 3.630 3.120 3.089 3.131 . 0 0 "[ . 1]" 1
90 1 10 ILE H 1 10 ILE QG 2.240 . 2.800 2.125 2.080 2.196 . 0 0 "[ . 1]" 1
91 1 10 ILE MD 1 11 GLU H 3.170 2.380 3.960 3.533 3.503 3.560 . 0 0 "[ . 1]" 1
92 1 11 GLU H 1 11 GLU QG 3.000 2.250 3.750 2.705 2.519 3.553 . 0 0 "[ . 1]" 1
93 1 14 TRP H 1 14 TRP QB 2.540 . 3.180 2.251 2.238 2.259 . 0 0 "[ . 1]" 1
94 1 14 TRP QB 1 15 THR H 2.330 . 2.910 2.156 2.101 2.198 . 0 0 "[ . 1]" 1
95 1 15 THR H 1 15 THR HB 2.290 . 2.860 2.707 2.600 2.773 . 0 0 "[ . 1]" 1
96 1 15 THR HB 1 16 GLY H 2.770 2.080 3.460 2.777 2.722 2.814 . 0 0 "[ . 1]" 1
97 1 15 THR H 1 15 THR MG 2.990 2.240 3.740 3.706 3.692 3.729 . 0 0 "[ . 1]" 1
98 1 15 THR MG 1 16 GLY H 3.860 2.890 4.830 3.766 3.633 3.860 . 0 0 "[ . 1]" 1
99 1 16 GLY H 1 17 MET QB 4.140 3.100 5.180 4.225 4.209 4.275 . 0 0 "[ . 1]" 1
100 1 17 MET H 1 17 MET QB 2.170 . 2.710 2.231 2.221 2.245 . 0 0 "[ . 1]" 1
101 1 17 MET QB 1 18 ILE H 2.460 . 3.080 2.376 2.310 2.506 . 0 0 "[ . 1]" 1
102 1 17 MET H 1 17 MET ME 4.710 3.530 5.890 4.618 4.320 4.738 . 0 0 "[ . 1]" 1
103 1 18 ILE H 1 18 ILE HB 2.340 . 2.930 2.511 2.481 2.565 . 0 0 "[ . 1]" 1
104 1 18 ILE HB 1 19 ASP H 2.490 . 3.110 2.391 2.340 2.434 . 0 0 "[ . 1]" 1
105 1 18 ILE H 1 18 ILE MD 3.910 2.930 4.890 3.382 3.339 3.541 . 0 0 "[ . 1]" 1
106 1 18 ILE MD 1 19 ASP H 4.710 3.530 5.890 4.318 4.237 4.736 . 0 0 "[ . 1]" 1
107 1 18 ILE H 1 18 ILE QG 2.350 . 2.940 2.041 1.978 2.092 . 0 0 "[ . 1]" 1
108 1 18 ILE QG 1 19 ASP H 3.530 2.650 4.410 3.967 3.869 4.013 . 0 0 "[ . 1]" 1
109 1 18 ILE H 1 18 ILE MG 3.420 2.560 4.280 3.757 3.753 3.769 . 0 0 "[ . 1]" 1
110 1 18 ILE MG 1 19 ASP H 3.290 2.470 4.110 3.262 3.187 3.375 . 0 0 "[ . 1]" 1
111 1 19 ASP H 1 19 ASP QB 2.010 . 2.510 2.382 2.219 2.656 0.146 6 0 "[ . 1]" 1
112 1 19 ASP QB 1 20 GLY H 2.490 . 3.110 2.488 2.408 2.534 . 0 0 "[ . 1]" 1
113 1 21 TRP H 1 21 TRP QB 2.100 . 2.630 2.252 2.243 2.257 . 0 0 "[ . 1]" 1
114 1 21 TRP QB 1 22 TYR H 2.430 . 3.040 2.397 2.276 2.495 . 0 0 "[ . 1]" 1
115 1 22 TYR H 1 22 TYR QB 2.240 . 2.800 2.249 2.179 2.292 . 0 0 "[ . 1]" 1
116 1 22 TYR QB 1 23 GLY H 2.940 2.200 3.680 2.822 2.744 2.996 . 0 0 "[ . 1]" 1
117 1 3 PHE H 1 3 PHE QR 4.030 3.020 5.040 3.123 2.752 3.933 0.268 1 0 "[ . 1]" 1
118 1 9 PHE H 1 9 PHE QR 3.810 2.860 4.760 4.085 4.080 4.094 . 0 0 "[ . 1]" 1
119 1 9 PHE QR 1 10 ILE H 3.890 2.920 4.860 3.402 3.313 3.496 . 0 0 "[ . 1]" 1
120 1 14 TRP H 1 14 TRP HD1 3.990 . 4.990 4.898 4.865 4.939 . 0 0 "[ . 1]" 1
121 1 14 TRP HD1 1 15 THR H 3.840 2.880 4.800 2.833 2.743 2.865 0.137 10 0 "[ . 1]" 1
122 1 14 TRP HE3 1 15 THR H 4.700 3.520 5.880 5.897 5.879 5.917 0.037 8 0 "[ . 1]" 1
123 1 21 TRP H 1 21 TRP HD1 4.260 3.190 5.330 4.930 4.821 5.028 . 0 0 "[ . 1]" 1
124 1 21 TRP HD1 1 22 TYR H 3.850 2.890 4.810 3.543 3.429 3.724 . 0 0 "[ . 1]" 1
125 1 21 TRP HH2 1 22 TYR H . 2.460 3.640 2.638 2.398 2.842 0.062 2 0 "[ . 1]" 1
126 1 21 TRP H 1 21 TRP HH2 4.600 3.450 5.750 4.398 4.118 4.581 . 0 0 "[ . 1]" 1
127 1 21 TRP HH2 1 23 GLY H 4.660 3.490 5.830 4.388 4.325 4.456 . 0 0 "[ . 1]" 1
128 1 9 PHE HA 1 10 ILE HA 5.580 4.460 6.700 4.760 4.748 4.768 . 0 0 "[ . 1]" 1
129 1 10 ILE HA 1 11 GLU HA 5.040 4.030 6.050 4.670 4.651 4.689 . 0 0 "[ . 1]" 1
130 1 14 TRP HA 1 15 THR HA 5.050 4.040 6.060 4.847 4.826 4.864 . 0 0 "[ . 1]" 1
131 1 2 LEU HA 1 2 LEU QB 2.670 . 3.340 2.403 2.351 2.506 . 0 0 "[ . 1]" 1
132 1 2 LEU HA 1 2 LEU QD 1.940 . 2.430 2.153 1.990 2.245 . 0 0 "[ . 1]" 1
133 1 2 LEU HA 1 2 LEU HG 3.400 2.550 4.250 2.952 2.648 3.630 . 0 0 "[ . 1]" 1
134 1 3 PHE HA 1 3 PHE QB 2.400 . 3.000 2.380 2.285 2.494 . 0 0 "[ . 1]" 1
135 1 5 ALA HA 1 5 ALA MB 2.400 . 3.000 2.142 2.138 2.146 . 0 0 "[ . 1]" 1
136 1 6 ILE MG 1 7 ALA HA 2.460 . 3.080 2.380 2.314 2.488 . 0 0 "[ . 1]" 1
137 1 6 ILE HA 1 6 ILE MD 3.180 2.380 3.980 3.839 3.827 3.851 . 0 0 "[ . 1]" 1
138 1 6 ILE HA 1 6 ILE MG 2.340 . 2.930 2.339 2.316 2.363 . 0 0 "[ . 1]" 1
139 1 6 ILE HA 1 7 ALA MB 5.820 4.360 7.280 5.048 5.043 5.051 . 0 0 "[ . 1]" 1
140 1 6 ILE MD 1 7 ALA HA 6.270 4.700 7.840 5.768 5.749 5.798 . 0 0 "[ . 1]" 1
141 1 7 ALA HA 1 7 ALA MB 1.920 . 2.400 2.140 2.138 2.143 . 0 0 "[ . 1]" 1
142 1 9 PHE HA 1 9 PHE QB 2.990 2.240 3.740 2.301 2.292 2.312 . 0 0 "[ . 1]" 1
143 1 10 ILE HA 1 10 ILE HB 3.270 2.450 4.090 3.019 3.014 3.025 . 0 0 "[ . 1]" 1
144 1 10 ILE HA 1 10 ILE MD 2.880 2.160 3.600 3.821 3.805 3.830 0.230 4 0 "[ . 1]" 1
145 1 10 ILE HA 1 10 ILE MG 2.320 . 2.900 2.344 2.330 2.373 . 0 0 "[ . 1]" 1
146 1 10 ILE HA 1 10 ILE QG 2.630 . 3.290 2.398 2.368 2.419 . 0 0 "[ . 1]" 1
147 1 10 ILE MG 1 11 GLU HA 3.200 2.400 4.000 3.576 3.545 3.615 . 0 0 "[ . 1]" 1
148 1 11 GLU HA 1 11 GLU QB 2.360 . 2.950 2.430 2.408 2.480 . 0 0 "[ . 1]" 1
149 1 11 GLU HA 1 11 GLU QG 2.990 2.240 3.740 2.532 2.297 2.717 . 0 0 "[ . 1]" 1
150 1 14 TRP HA 1 14 TRP QB 2.940 2.200 3.680 2.350 2.340 2.362 . 0 0 "[ . 1]" 1
151 1 15 THR HA 1 15 THR HB 2.510 . 3.140 3.026 3.024 3.031 . 0 0 "[ . 1]" 1
152 1 15 THR HA 1 15 THR MG 2.120 . 2.650 2.280 2.264 2.306 . 0 0 "[ . 1]" 1
153 1 14 TRP HA 1 15 THR MG 6.420 4.810 8.030 6.137 6.129 6.146 . 0 0 "[ . 1]" 1
154 1 15 THR MG 1 19 ASP HA 6.140 4.600 7.680 5.437 5.365 5.536 . 0 0 "[ . 1]" 1
155 1 17 MET HA 1 17 MET ME 4.870 3.650 6.090 4.411 4.305 4.524 . 0 0 "[ . 1]" 1
156 1 17 MET HA 1 17 MET QG 3.140 2.350 3.930 2.334 2.284 2.363 0.066 9 0 "[ . 1]" 1
157 1 17 MET ME 1 18 ILE HA 4.320 3.240 5.400 3.738 3.506 4.026 . 0 0 "[ . 1]" 1
158 1 18 ILE HA 1 18 ILE HB 3.410 2.560 4.260 3.027 3.025 3.029 . 0 0 "[ . 1]" 1
159 1 18 ILE HA 1 18 ILE MD 3.020 2.260 3.780 3.677 2.278 3.844 0.064 10 0 "[ . 1]" 1
160 1 18 ILE HA 1 18 ILE MG 2.530 . 3.160 2.333 2.309 2.360 . 0 0 "[ . 1]" 1
161 1 17 MET HA 1 18 ILE MD 6.270 5.380 7.840 5.296 5.199 5.321 0.181 9 0 "[ . 1]" 1
162 1 17 MET HA 1 18 ILE QG 5.460 4.090 6.830 4.715 4.696 4.738 . 0 0 "[ . 1]" 1
163 1 17 MET HA 1 18 ILE MG 3.810 2.860 4.760 3.353 3.296 3.451 . 0 0 "[ . 1]" 1
164 1 19 ASP HA 1 19 ASP QB 2.530 . 3.160 2.365 2.294 2.411 . 0 0 "[ . 1]" 1
165 1 22 TYR HA 1 22 TYR QB 2.740 2.050 3.430 2.462 2.433 2.504 . 0 0 "[ . 1]" 1
166 1 6 ILE MG 1 9 PHE HA 6.190 4.640 7.740 5.621 5.604 5.639 . 0 0 "[ . 1]" 1
167 1 14 TRP QB 1 15 THR HA 4.720 3.540 5.900 4.091 4.049 4.118 . 0 0 "[ . 1]" 1
168 1 15 THR MG 1 16 GLY HA2 4.710 3.530 5.890 3.816 3.610 3.959 . 0 0 "[ . 1]" 1
169 1 17 MET HA 1 18 ILE HB 5.210 3.910 6.510 4.125 4.082 4.147 . 0 0 "[ . 1]" 1
170 1 17 MET QG 1 18 ILE HA 4.460 3.340 5.580 3.984 3.679 4.544 . 0 0 "[ . 1]" 1
171 1 2 LEU QB 1 2 LEU HG 2.750 . 3.580 2.405 2.191 2.498 . 0 0 "[ . 1]" 1
172 1 2 LEU QD 1 2 LEU HG 1.980 . 2.570 1.908 1.902 1.913 . 0 0 "[ . 1]" 1
173 1 5 ALA MB 1 6 ILE MD 4.430 3.840 5.760 4.263 4.190 4.340 . 0 0 "[ . 1]" 1
174 1 6 ILE HB 1 7 ALA MB 4.890 3.760 6.360 3.808 3.774 3.846 . 0 0 "[ . 1]" 1
175 1 10 ILE HB 1 10 ILE MD 2.400 . 3.120 2.287 2.258 2.314 . 0 0 "[ . 1]" 1
176 1 10 ILE HB 1 10 ILE MG 2.160 . 2.810 2.149 2.146 2.151 . 0 0 "[ . 1]" 1
177 1 10 ILE MG 1 11 GLU QG 4.150 2.900 5.400 3.346 3.168 4.140 . 0 0 "[ . 1]" 1
178 1 11 GLU QB 1 11 GLU QG 2.590 . 3.370 2.055 2.017 2.103 . 0 0 "[ . 1]" 1
179 1 15 THR HB 1 15 THR MG 2.030 . 2.640 2.146 2.144 2.149 . 0 0 "[ . 1]" 1
180 1 14 TRP QB 1 15 THR MG 4.670 3.270 6.070 5.028 4.964 5.105 . 0 0 "[ . 1]" 1
181 1 15 THR MG 1 18 ILE HB 4.580 3.210 5.950 3.870 3.572 3.961 . 0 0 "[ . 1]" 1
182 1 15 THR MG 1 19 ASP QB 5.270 3.690 6.850 3.914 3.596 4.383 0.094 8 0 "[ . 1]" 1
183 1 17 MET QB 1 17 MET ME 3.030 2.120 3.940 2.259 2.100 2.313 0.020 1 0 "[ . 1]" 1
184 1 17 MET ME 1 17 MET QG 3.100 2.170 3.980 2.217 2.197 2.272 . 0 0 "[ . 1]" 1
185 1 17 MET ME 1 18 ILE MD 2.850 . 3.710 3.800 3.270 3.963 0.253 10 0 "[ . 1]" 1
186 1 17 MET ME 1 18 ILE MG 4.200 2.940 4.900 4.584 4.432 4.964 0.064 9 0 "[ . 1]" 1
187 1 18 ILE HB 1 18 ILE MD 3.090 2.160 4.020 2.413 2.310 3.192 . 0 0 "[ . 1]" 1
188 1 18 ILE HB 1 18 ILE QG 2.880 2.020 3.740 2.403 2.208 2.433 . 0 0 "[ . 1]" 1
189 1 18 ILE HB 1 18 ILE MG 2.390 . 3.110 2.151 2.148 2.152 . 0 0 "[ . 1]" 1
190 1 17 MET QB 1 18 ILE MD 5.590 3.910 7.270 4.274 3.955 4.357 . 0 0 "[ . 1]" 1
191 1 17 MET QG 1 18 ILE MD 5.370 3.760 6.980 5.396 4.487 5.717 . 0 0 "[ . 1]" 1
192 1 18 ILE MD 1 18 ILE MG 2.230 . 2.900 1.850 1.838 1.860 . 0 0 "[ . 1]" 1
193 1 18 ILE MG 1 19 ASP QB 5.800 4.060 7.540 4.396 4.192 4.659 . 0 0 "[ . 1]" 1
194 1 6 ILE MG 1 11 GLU QG 4.000 2.800 5.200 4.528 4.383 5.346 0.146 2 0 "[ . 1]" 1
195 1 2 LEU HA 1 3 PHE QR 2.930 2.050 3.810 2.419 2.323 2.693 . 0 0 "[ . 1]" 1
196 1 3 PHE QR 1 4 GLY QA 5.140 3.600 6.680 4.620 3.615 5.177 . 0 0 "[ . 1]" 1
197 1 9 PHE HA 1 9 PHE QR 3.300 2.310 4.290 2.440 2.367 2.526 . 0 0 "[ . 1]" 1
198 1 9 PHE QR 1 10 ILE HA 4.030 2.820 5.240 3.513 3.363 3.604 . 0 0 "[ . 1]" 1
199 1 14 TRP HA 1 14 TRP HD1 4.290 3.000 5.580 3.969 3.900 4.041 . 0 0 "[ . 1]" 1
200 1 14 TRP HA 1 14 TRP HE3 3.070 2.150 3.990 3.405 3.322 3.494 . 0 0 "[ . 1]" 1
201 1 14 TRP HA 1 14 TRP HZ3 4.780 3.350 6.210 5.502 5.431 5.585 . 0 0 "[ . 1]" 1
202 1 14 TRP HD1 1 15 THR HA 3.390 2.370 4.410 2.508 2.457 2.567 . 0 0 "[ . 1]" 1
203 1 14 TRP HE3 1 15 THR HA 5.880 4.260 7.640 7.113 7.032 7.176 . 0 0 "[ . 1]" 1
204 1 21 TRP HA 1 21 TRP HD1 4.700 3.290 6.110 4.332 4.148 4.489 . 0 0 "[ . 1]" 1
205 1 21 TRP HA 1 21 TRP HE3 2.910 2.040 3.780 2.742 2.456 2.972 . 0 0 "[ . 1]" 1
206 1 21 TRP HA 1 21 TRP HZ3 4.330 3.030 5.630 4.906 4.679 5.073 . 0 0 "[ . 1]" 1
207 1 21 TRP HA 1 22 TYR QD 6.100 4.270 7.930 5.506 5.100 5.738 . 0 0 "[ . 1]" 1
208 1 21 TRP HD1 1 22 TYR HA 4.490 3.140 5.840 3.520 3.358 3.794 . 0 0 "[ . 1]" 1
209 1 22 TYR HA 1 22 TYR QD 2.780 . 3.610 2.688 2.433 3.033 . 0 0 "[ . 1]" 1
210 1 21 TRP HH2 1 22 TYR HA 4.000 2.800 5.200 4.379 4.297 4.461 . 0 0 "[ . 1]" 1
211 1 2 LEU QB 1 3 PHE QR 4.700 3.050 6.350 3.725 3.172 4.633 . 0 0 "[ . 1]" 1
212 1 2 LEU QD 1 3 PHE QR 2.810 . 3.790 3.428 2.770 4.077 0.287 10 0 "[ . 1]" 1
213 1 2 LEU HG 1 3 PHE QR 4.210 2.740 5.680 4.265 3.536 5.105 . 0 0 "[ . 1]" 1
214 1 3 PHE QB 1 3 PHE QR 2.880 . 3.890 2.168 2.141 2.180 . 0 0 "[ . 1]" 1
215 1 9 PHE QB 1 9 PHE QR 2.860 . 3.860 2.170 2.158 2.178 . 0 0 "[ . 1]" 1
216 1 9 PHE QR 1 10 ILE QG 3.880 2.520 5.240 2.586 2.526 2.684 . 0 0 "[ . 1]" 1
217 1 14 TRP QB 1 14 TRP HD1 2.880 . 3.890 2.659 2.638 2.678 . 0 0 "[ . 1]" 1
218 1 14 TRP QB 1 14 TRP HE3 3.150 2.050 4.250 2.524 2.498 2.545 . 0 0 "[ . 1]" 1
219 1 14 TRP HD1 1 15 THR MG 3.380 2.200 4.560 4.053 3.978 4.150 . 0 0 "[ . 1]" 1
220 1 14 TRP HD1 1 15 THR HB 5.210 3.390 7.030 4.706 4.584 4.786 . 0 0 "[ . 1]" 1
221 1 14 TRP HE3 1 15 THR MG 6.780 4.410 9.150 8.112 8.080 8.157 . 0 0 "[ . 1]" 1
222 1 21 TRP QB 1 21 TRP HD1 3.210 2.090 4.330 2.528 2.496 2.559 . 0 0 "[ . 1]" 1
223 1 21 TRP QB 1 21 TRP HE3 3.340 2.170 4.510 2.736 2.663 2.848 . 0 0 "[ . 1]" 1
224 1 21 TRP QB 1 22 TYR QD 4.130 2.680 5.580 3.154 2.681 3.566 . 0 0 "[ . 1]" 1
225 1 21 TRP HD1 1 22 TYR QD 3.700 2.400 5.000 3.294 2.802 3.666 . 0 0 "[ . 1]" 1
226 1 21 TRP HD1 1 21 TRP HH2 3.510 2.280 4.740 3.361 2.915 3.670 . 0 0 "[ . 1]" 1
227 1 9 PHE QR 1 10 ILE HB 4.870 3.170 6.570 4.816 4.758 4.919 . 0 0 "[ . 1]" 1
228 1 14 TRP QB 1 14 TRP HZ3 5.010 3.260 6.760 4.811 4.790 4.827 . 0 0 "[ . 1]" 1
229 1 2 LEU HA 1 5 ALA H 3.110 2.490 3.730 3.422 3.397 3.446 . 0 0 "[ . 1]" 1
230 1 2 LEU HA 1 6 ILE H 3.150 2.520 3.780 3.277 3.200 3.314 . 0 0 "[ . 1]" 1
231 1 2 LEU HA 1 7 ALA H 3.660 2.930 4.390 4.030 3.902 4.188 . 0 0 "[ . 1]" 1
232 1 3 PHE H 1 5 ALA H 4.410 3.530 5.290 4.018 3.984 4.076 . 0 0 "[ . 1]" 1
233 1 4 GLY QA 1 6 ILE H 4.150 3.320 4.980 4.237 4.175 4.276 . 0 0 "[ . 1]" 1
234 1 4 GLY QA 1 7 ALA H 3.260 2.610 3.910 3.664 3.604 3.720 . 0 0 "[ . 1]" 1
235 1 4 GLY H 1 6 ILE H 4.890 3.910 5.870 4.404 4.368 4.434 . 0 0 "[ . 1]" 1
236 1 6 ILE HA 1 9 PHE H 3.090 2.470 3.710 3.619 3.597 3.646 . 0 0 "[ . 1]" 1
237 1 6 ILE HA 1 10 ILE H 4.240 3.390 5.090 4.403 4.363 4.451 . 0 0 "[ . 1]" 1
238 1 6 ILE H 1 8 GLY H 4.410 3.530 5.290 4.073 4.055 4.091 . 0 0 "[ . 1]" 1
239 1 7 ALA HA 1 9 PHE H 4.590 3.670 5.510 4.223 4.186 4.266 . 0 0 "[ . 1]" 1
240 1 7 ALA HA 1 10 ILE H 3.620 2.900 4.340 3.461 3.433 3.486 . 0 0 "[ . 1]" 1
241 1 7 ALA HA 1 11 GLU H 4.190 3.350 5.030 4.483 4.442 4.512 . 0 0 "[ . 1]" 1
242 1 8 GLY H 1 11 GLU H 4.080 3.260 4.900 3.770 3.750 3.798 . 0 0 "[ . 1]" 1
243 1 8 GLY QA 1 10 ILE H 4.720 2.830 5.660 4.113 4.090 4.142 . 0 0 "[ . 1]" 1
244 1 8 GLY QA 1 11 GLU H 3.830 3.060 4.600 3.307 3.271 3.323 . 0 0 "[ . 1]" 1
245 1 8 GLY QA 1 12 GLY H 4.000 3.200 4.800 3.339 3.259 3.392 . 0 0 "[ . 1]" 1
246 1 9 PHE HA 1 13 GLY H 3.250 2.600 4.550 3.771 3.663 3.850 . 0 0 "[ . 1]" 1
247 1 10 ILE HA 1 12 GLY H 4.860 3.890 5.830 5.046 4.972 5.124 . 0 0 "[ . 1]" 1
248 1 10 ILE HA 1 13 GLY H 4.660 3.730 5.590 4.218 4.125 4.288 . 0 0 "[ . 1]" 1
249 1 8 GLY H 1 10 ILE H 4.600 3.680 5.520 4.257 4.237 4.282 . 0 0 "[ . 1]" 1
250 1 10 ILE H 1 12 GLY H 4.420 3.540 5.300 4.379 4.348 4.409 . 0 0 "[ . 1]" 1
251 1 11 GLU HA 1 13 GLY H 4.630 3.700 5.560 4.232 4.210 4.270 . 0 0 "[ . 1]" 1
252 1 11 GLU H 1 13 GLY H 3.830 3.060 4.600 3.787 3.744 3.832 . 0 0 "[ . 1]" 1
253 1 12 GLY HA2 1 16 GLY H 4.350 3.480 5.220 4.257 4.175 4.301 . 0 0 "[ . 1]" 1
254 1 13 GLY HA3 1 15 THR H 4.100 3.280 4.920 4.158 4.113 4.238 . 0 0 "[ . 1]" 1
255 1 13 GLY HA2 1 15 THR H 5.010 4.010 6.010 5.256 5.215 5.330 . 0 0 "[ . 1]" 1
256 1 14 TRP HA 1 17 MET H 3.630 2.900 4.360 3.315 3.288 3.374 . 0 0 "[ . 1]" 1
257 1 14 TRP HA 1 18 ILE H 4.400 3.520 5.280 4.582 4.504 4.641 . 0 0 "[ . 1]" 1
258 1 15 THR HA 1 17 MET H 4.430 2.660 5.320 4.317 4.271 4.377 . 0 0 "[ . 1]" 1
259 1 15 THR HA 1 18 ILE H 3.350 2.680 4.020 3.645 3.460 3.703 . 0 0 "[ . 1]" 1
260 1 15 THR HA 1 19 ASP H 3.700 2.960 4.440 4.363 4.298 4.452 0.012 9 0 "[ . 1]" 1
261 1 14 TRP H 1 16 GLY H 4.180 2.510 5.020 4.052 4.022 4.083 . 0 0 "[ . 1]" 1
262 1 16 GLY H 1 18 ILE H 4.740 3.790 5.690 4.285 4.159 4.336 . 0 0 "[ . 1]" 1
263 1 16 GLY HA2 1 19 ASP H 3.750 3.000 4.500 3.550 3.499 3.651 . 0 0 "[ . 1]" 1
264 1 17 MET HA 1 21 TRP H 3.800 3.040 4.560 3.845 3.804 3.871 . 0 0 "[ . 1]" 1
265 1 17 MET HA 1 22 TYR H 3.960 3.170 4.750 3.724 3.566 3.832 . 0 0 "[ . 1]" 1
266 1 17 MET HA 1 23 GLY H 4.340 3.470 5.210 3.982 3.751 4.288 . 0 0 "[ . 1]" 1
267 1 17 MET H 1 19 ASP H 4.450 3.560 5.340 4.351 4.320 4.414 . 0 0 "[ . 1]" 1
268 1 18 ILE HA 1 22 TYR H 3.700 2.960 4.440 3.729 3.625 3.799 . 0 0 "[ . 1]" 1
269 1 18 ILE H 1 20 GLY H 4.590 3.670 5.510 4.197 4.146 4.267 . 0 0 "[ . 1]" 1
270 1 20 GLY QA 1 23 GLY H 3.650 2.920 4.380 3.295 3.232 3.378 . 0 0 "[ . 1]" 1
271 1 21 TRP HA 1 23 GLY H 4.530 3.620 5.440 4.434 4.147 4.593 . 0 0 "[ . 1]" 1
272 1 19 ASP H 1 21 TRP H 4.180 3.340 5.020 4.122 4.097 4.155 . 0 0 "[ . 1]" 1
273 1 21 TRP H 1 23 GLY H 4.430 3.540 5.320 3.840 3.766 3.930 . 0 0 "[ . 1]" 1
274 1 20 GLY H 1 22 TYR H 4.870 3.900 5.840 4.380 4.238 4.498 . 0 0 "[ . 1]" 1
275 1 3 PHE QB 1 5 ALA H 4.040 3.030 5.050 4.520 4.477 4.580 . 0 0 "[ . 1]" 1
276 1 3 PHE QB 1 6 ILE H 4.640 3.480 5.800 4.880 4.792 5.025 . 0 0 "[ . 1]" 1
277 1 5 ALA MB 1 7 ALA H 4.720 3.540 5.900 4.652 4.629 4.686 . 0 0 "[ . 1]" 1
278 1 6 ILE MG 1 8 GLY H 4.890 3.670 6.110 5.009 4.966 5.036 . 0 0 "[ . 1]" 1
279 1 6 ILE MG 1 9 PHE H 4.320 3.240 5.400 4.315 4.298 4.336 . 0 0 "[ . 1]" 1
280 1 7 ALA MB 1 10 ILE H 5.230 3.920 6.540 4.611 4.586 4.638 . 0 0 "[ . 1]" 1
281 1 10 ILE HB 1 13 GLY H 4.320 3.240 5.400 4.366 4.330 4.399 . 0 0 "[ . 1]" 1
282 1 15 THR MG 1 19 ASP H 5.140 3.850 6.430 4.092 4.028 4.127 . 0 0 "[ . 1]" 1
283 1 18 ILE MG 1 22 TYR H 5.130 3.850 6.410 3.903 3.777 4.229 0.073 5 0 "[ . 1]" 1
284 1 9 PHE QR 1 13 GLY H 4.320 3.240 5.400 4.348 4.301 4.434 . 0 0 "[ . 1]" 1
285 1 2 LEU HA 1 6 ILE HA 5.020 4.020 6.020 5.265 5.186 5.285 . 0 0 "[ . 1]" 1
286 1 7 ALA HA 1 10 ILE HA 4.860 3.890 5.830 5.619 5.577 5.674 . 0 0 "[ . 1]" 1
287 1 18 ILE HA 1 21 TRP HA 4.850 3.900 5.820 5.229 5.142 5.502 . 0 0 "[ . 1]" 1
288 1 14 TRP HA 1 17 MET HA 5.230 4.180 6.280 5.297 5.248 5.400 . 0 0 "[ . 1]" 1
289 1 9 PHE HA 1 13 GLY HA3 5.220 3.130 6.260 4.727 4.565 4.830 . 0 0 "[ . 1]" 1
290 1 9 PHE HA 1 13 GLY HA2 4.950 2.970 5.940 3.602 3.382 3.731 . 0 0 "[ . 1]" 1
291 1 2 LEU HA 1 4 GLY QA 5.060 4.050 6.070 5.670 5.601 5.696 . 0 0 "[ . 1]" 1
292 1 6 ILE HA 1 9 PHE HA 4.600 3.680 5.520 4.731 4.681 4.774 . 0 0 "[ . 1]" 1
293 1 12 GLY HA2 1 16 GLY HA2 4.750 3.800 5.700 4.283 4.247 4.312 . 0 0 "[ . 1]" 1
294 1 2 LEU HA 1 5 ALA MB 2.880 2.160 3.600 2.836 2.735 2.898 . 0 0 "[ . 1]" 1
295 1 2 LEU HA 1 6 ILE HB 3.180 2.380 3.980 2.984 2.848 3.067 . 0 0 "[ . 1]" 1
296 1 2 LEU HA 1 6 ILE MD 2.750 2.060 3.440 2.338 2.301 2.375 . 0 0 "[ . 1]" 1
297 1 4 GLY QA 1 7 ALA MB 2.830 2.120 3.540 2.876 2.815 3.012 . 0 0 "[ . 1]" 1
298 1 7 ALA HA 1 10 ILE QG 3.740 2.800 4.680 3.643 3.532 3.742 . 0 0 "[ . 1]" 1
299 1 7 ALA HA 1 10 ILE MG 3.340 2.500 4.180 4.404 4.341 4.472 0.292 2 0 "[ . 1]" 1
300 1 7 ALA HA 1 11 GLU QG 5.860 4.390 7.330 4.350 4.196 5.189 0.194 9 0 "[ . 1]" 1
301 1 14 TRP HA 1 17 MET QB 3.740 2.800 4.680 2.807 2.759 2.868 0.041 4 0 "[ . 1]" 1
302 1 14 TRP HA 1 17 MET ME 3.440 2.580 4.300 4.082 3.471 4.320 0.020 6 0 "[ . 1]" 1
303 1 14 TRP HA 1 17 MET QG 4.360 3.270 5.450 4.748 4.456 4.937 . 0 0 "[ . 1]" 1
304 1 14 TRP HA 1 18 ILE MD 5.860 4.390 7.330 5.165 5.008 5.484 . 0 0 "[ . 1]" 1
305 1 15 THR HA 1 18 ILE HB 2.720 2.040 3.400 3.352 3.187 3.395 . 0 0 "[ . 1]" 1
306 1 15 THR HA 1 18 ILE MD 3.200 2.400 4.000 2.791 2.493 4.378 0.378 9 0 "[ . 1]" 1
307 1 15 THR HA 1 18 ILE QG 3.620 2.710 4.530 3.623 2.667 3.861 0.043 9 0 "[ . 1]" 1
308 1 15 THR HA 1 18 ILE MG 3.660 2.740 4.580 4.656 4.404 4.701 0.121 3 0 "[ . 1]" 1
309 1 16 GLY QA 1 19 ASP QB 3.580 2.680 4.480 2.758 2.683 2.891 . 0 0 "[ . 1]" 1
310 1 18 ILE MG 1 21 TRP HA 6.610 4.960 8.260 5.995 5.920 6.244 . 0 0 "[ . 1]" 1
311 1 18 ILE MG 1 22 TYR HA 5.800 4.350 7.250 5.511 5.216 5.790 . 0 0 "[ . 1]" 1
312 1 4 GLY QA 1 6 ILE MG 5.660 4.240 7.080 5.951 5.891 6.007 . 0 0 "[ . 1]" 1
313 1 1 GLY QA 1 5 ALA MB 4.000 3.000 5.000 4.372 4.200 4.616 . 0 0 "[ . 1]" 1
314 1 5 ALA MB 1 9 PHE HA 5.030 3.770 6.290 5.712 5.593 5.792 . 0 0 "[ . 1]" 1
315 1 6 ILE HA 1 9 PHE QB 3.340 2.500 4.180 2.688 2.628 2.739 . 0 0 "[ . 1]" 1
316 1 8 GLY QA 1 11 GLU QB 3.390 2.540 4.240 2.589 2.509 2.662 0.031 2 0 "[ . 1]" 1
317 1 6 ILE MG 1 11 GLU HA 5.300 3.970 6.630 5.830 5.804 5.867 . 0 0 "[ . 1]" 1
318 1 18 ILE HA 1 21 TRP QB 3.200 2.400 4.000 2.547 2.468 2.804 . 0 0 "[ . 1]" 1
319 1 16 GLY HA3 1 19 ASP QB 4.170 3.130 5.210 4.229 4.121 4.343 . 0 0 "[ . 1]" 1
320 1 16 GLY HA2 1 19 ASP QB 3.920 2.940 4.900 2.796 2.718 2.936 0.222 5 0 "[ . 1]" 1
321 1 2 LEU QD 1 5 ALA MB 2.520 . 3.280 3.231 2.920 3.498 0.218 6 0 "[ . 1]" 1
322 1 3 PHE QB 1 6 ILE HB 4.710 3.300 6.120 4.546 4.304 4.960 . 0 0 "[ . 1]" 1
323 1 3 PHE QB 1 6 ILE MD 4.500 3.150 5.850 4.048 3.910 4.124 . 0 0 "[ . 1]" 1
324 1 2 LEU HG 1 6 ILE MD 3.360 2.350 4.370 2.882 2.605 4.297 . 0 0 "[ . 1]" 1
325 1 3 PHE QB 1 7 ALA MB 5.270 4.100 6.850 4.339 3.995 4.830 0.105 8 0 "[ . 1]" 1
326 1 7 ALA MB 1 10 ILE HB 4.000 2.800 5.200 4.294 4.236 4.382 . 0 0 "[ . 1]" 1
327 1 14 TRP QB 1 17 MET ME 4.850 3.340 6.110 5.028 4.514 5.226 . 0 0 "[ . 1]" 1
328 1 14 TRP QB 1 18 ILE MD 5.530 3.870 7.190 4.758 4.590 5.497 . 0 0 "[ . 1]" 1
329 1 15 THR HB 1 18 ILE MD 6.160 4.310 8.010 5.475 5.207 6.866 . 0 0 "[ . 1]" 1
330 1 15 THR MG 1 18 ILE MD 4.410 3.090 5.730 3.723 3.466 5.021 . 0 0 "[ . 1]" 1
331 1 15 THR HB 1 18 ILE QG 5.770 4.040 7.500 6.242 5.318 6.467 . 0 0 "[ . 1]" 1
332 1 15 THR HB 1 18 ILE MG 6.910 4.840 8.980 6.809 6.549 6.918 . 0 0 "[ . 1]" 1
333 1 18 ILE MD 1 21 TRP QB 5.880 4.120 7.640 5.231 3.991 5.408 0.129 9 0 "[ . 1]" 1
334 1 18 ILE MG 1 21 TRP QB 4.640 3.250 6.030 3.371 3.287 3.606 . 0 0 "[ . 1]" 1
335 1 18 ILE MG 1 22 TYR QB 4.800 3.360 6.240 3.754 3.510 4.099 . 0 0 "[ . 1]" 1
336 1 9 PHE QR 1 14 TRP HA 3.630 2.540 4.720 2.537 2.473 2.644 0.067 3 0 "[ . 1]" 1
337 1 17 MET HA 1 21 TRP HH2 4.630 3.240 6.020 5.829 5.398 6.002 . 0 0 "[ . 1]" 1
338 1 18 ILE HA 1 21 TRP HD1 4.930 3.450 6.410 4.636 4.338 4.938 . 0 0 "[ . 1]" 1
339 1 18 ILE HA 1 21 TRP HE3 5.560 3.890 7.230 5.892 5.531 6.409 . 0 0 "[ . 1]" 1
340 1 18 ILE HA 1 21 TRP HH2 4.490 3.140 5.840 4.360 4.254 4.588 . 0 0 "[ . 1]" 1
341 1 18 ILE HA 1 22 TYR QD 4.560 3.190 5.930 3.752 3.408 4.051 . 0 0 "[ . 1]" 1
342 1 19 ASP HA 1 22 TYR QD 4.310 3.020 5.600 3.866 3.325 4.257 . 0 0 "[ . 1]" 1
343 1 7 ALA HA 1 9 PHE QR 5.950 4.160 7.740 5.667 5.630 5.757 . 0 0 "[ . 1]" 1
344 1 9 PHE QR 1 13 GLY QA 4.010 2.810 5.210 2.810 2.780 2.863 0.030 2 0 "[ . 1]" 1
345 1 3 PHE QR 1 6 ILE HB 5.120 3.330 6.910 4.200 3.721 4.605 . 0 0 "[ . 1]" 1
346 1 3 PHE QR 1 6 ILE MD 3.570 2.320 4.820 2.843 2.635 3.031 . 0 0 "[ . 1]" 1
347 1 3 PHE QR 1 7 ALA MB 4.220 2.740 5.700 4.709 3.161 5.582 . 0 0 "[ . 1]" 1
348 1 6 ILE MG 1 9 PHE QR 3.930 2.550 5.310 3.819 3.731 3.906 . 0 0 "[ . 1]" 1
349 1 9 PHE QR 1 14 TRP HE3 4.230 2.750 5.710 3.901 3.829 3.946 . 0 0 "[ . 1]" 1
350 1 14 TRP HD1 1 17 MET ME 5.520 3.590 7.450 5.145 4.651 5.516 . 0 0 "[ . 1]" 1
351 1 14 TRP HE3 1 17 MET ME 3.320 2.160 4.480 4.412 4.008 4.540 0.060 8 0 "[ . 1]" 1
352 1 14 TRP HZ2 1 17 MET ME 5.370 3.490 7.250 3.919 3.697 4.317 . 0 0 "[ . 1]" 1
353 1 14 TRP HZ3 1 17 MET ME 3.740 2.430 5.050 4.231 4.047 4.544 . 0 0 "[ . 1]" 1
354 1 14 TRP HD1 1 18 ILE MD 4.210 2.740 5.680 2.839 2.668 4.084 0.072 4 0 "[ . 1]" 1
355 1 14 TRP HD1 1 18 ILE HB 5.860 3.810 7.910 4.815 4.715 4.928 . 0 0 "[ . 1]" 1
356 1 14 TRP HE3 1 18 ILE MD 5.340 3.470 7.210 5.982 5.770 6.137 . 0 0 "[ . 1]" 1
357 1 14 TRP HZ2 1 18 ILE MD 4.470 2.910 6.030 3.563 3.314 3.827 . 0 0 "[ . 1]" 1
358 1 14 TRP HZ3 1 18 ILE MD 5.830 3.790 7.870 6.512 6.196 6.752 . 0 0 "[ . 1]" 1
359 1 14 TRP HD1 1 18 ILE QG 4.610 3.000 6.220 3.688 2.966 3.889 0.034 9 0 "[ . 1]" 1
360 1 17 MET ME 1 21 TRP HE3 7.170 4.660 9.680 5.357 4.757 5.923 . 0 0 "[ . 1]" 1
361 1 18 ILE HB 1 22 TYR QD 5.390 3.500 7.280 4.639 4.555 4.768 . 0 0 "[ . 1]" 1
362 1 18 ILE MD 1 21 TRP HD1 6.430 4.180 8.680 6.498 4.884 7.029 . 0 0 "[ . 1]" 1
363 1 18 ILE MD 1 22 TYR QD 5.370 3.490 7.250 5.009 4.566 5.186 . 0 0 "[ . 1]" 1
364 1 18 ILE MD 1 21 TRP HH2 4.230 2.750 5.710 4.476 3.759 4.674 . 0 0 "[ . 1]" 1
365 1 18 ILE MG 1 22 TYR QD 2.850 . 3.850 2.251 2.139 2.428 . 0 0 "[ . 1]" 1
366 1 18 ILE MG 1 21 TRP HH2 2.820 . 3.810 2.300 2.263 2.402 . 0 0 "[ . 1]" 1
367 1 14 TRP HD1 1 18 ILE MG 5.570 3.620 7.520 5.453 5.248 5.550 . 0 0 "[ . 1]" 1
368 1 14 TRP HE3 1 18 ILE MG 7.280 4.730 9.830 8.391 8.185 8.565 . 0 0 "[ . 1]" 1
369 1 18 ILE MG 1 21 TRP HD1 4.900 3.180 6.620 4.146 3.731 4.518 . 0 0 "[ . 1]" 1
370 1 21 TRP HD1 1 22 TYR QB 5.020 3.260 6.780 4.335 4.130 4.557 . 0 0 "[ . 1]" 1
371 1 5 ALA HA 1 20 GLY H 4.640 . 5.570 3.573 3.508 3.638 . 0 0 "[ . 1]" 1
372 1 5 ALA HA 1 21 TRP H 4.500 . 5.400 3.352 3.303 3.402 . 0 0 "[ . 1]" 1
373 1 8 GLY H 1 17 MET H 3.950 3.160 4.740 4.583 4.490 4.649 . 0 0 "[ . 1]" 1
374 1 9 PHE HA 1 17 MET H 3.700 2.220 5.180 2.763 2.707 2.804 . 0 0 "[ . 1]" 1
375 1 5 ALA H 1 17 MET HA 5.000 4.000 6.000 5.568 5.491 5.650 . 0 0 "[ . 1]" 1
376 1 8 GLY H 1 17 MET HA 4.420 3.540 5.300 4.752 4.565 4.889 . 0 0 "[ . 1]" 1
377 1 9 PHE H 1 17 MET HA 3.430 2.740 4.120 3.290 3.179 3.388 . 0 0 "[ . 1]" 1
378 1 5 ALA H 1 21 TRP HA 3.630 2.900 4.360 4.129 4.021 4.232 . 0 0 "[ . 1]" 1
379 1 5 ALA MB 1 20 GLY H 4.840 3.630 6.050 4.568 4.497 4.696 . 0 0 "[ . 1]" 1
380 1 5 ALA MB 1 21 TRP H 3.080 2.310 3.850 3.284 3.166 3.375 . 0 0 "[ . 1]" 1
381 1 5 ALA MB 1 22 TYR H 4.890 3.670 6.110 5.231 5.116 5.321 . 0 0 "[ . 1]" 1
382 1 9 PHE QB 1 17 MET H 4.180 2.090 5.230 3.716 3.627 3.816 . 0 0 "[ . 1]" 1
383 1 9 PHE H 1 17 MET QB 3.320 2.490 4.150 3.867 3.579 4.042 . 0 0 "[ . 1]" 1
384 1 9 PHE QR 1 17 MET H 4.080 2.040 5.100 3.228 3.136 3.417 . 0 0 "[ . 1]" 1
385 1 5 ALA H 1 21 TRP HE3 3.990 2.990 4.990 4.715 4.525 4.858 . 0 0 "[ . 1]" 1
386 1 5 ALA H 1 21 TRP HZ3 5.140 3.850 6.430 6.112 5.798 6.383 . 0 0 "[ . 1]" 1
387 1 2 LEU HA 1 21 TRP HA 4.610 3.690 5.530 4.570 4.501 4.722 . 0 0 "[ . 1]" 1
388 1 5 ALA HA 1 21 TRP HA 5.580 4.460 6.700 4.305 4.263 4.350 0.197 5 0 "[ . 1]" 1
389 1 9 PHE HA 1 14 TRP HA 5.480 4.380 6.580 4.439 4.375 4.487 0.005 9 0 "[ . 1]" 1
390 1 5 ALA HA 1 17 MET HA 3.620 2.900 6.520 2.791 2.709 2.873 0.191 9 0 "[ . 1]" 1
391 1 1 GLY HA2 1 21 TRP HA 4.080 3.260 4.900 3.438 3.184 4.015 0.076 8 0 "[ . 1]" 1
392 1 1 GLY HA3 1 21 TRP HA 4.650 3.720 5.580 4.771 4.672 4.846 . 0 0 "[ . 1]" 1
393 1 5 ALA HA 1 20 GLY QA 2.790 2.230 3.350 2.349 2.323 2.378 . 0 0 "[ . 1]" 1
394 1 8 GLY QA 1 17 MET HA 3.570 2.860 4.280 3.816 3.554 4.000 . 0 0 "[ . 1]" 1
395 1 2 LEU QD 1 21 TRP HA 4.830 3.620 6.040 5.437 5.000 5.626 . 0 0 "[ . 1]" 1
396 1 5 ALA MB 1 21 TRP HA 2.800 2.170 3.500 2.678 2.602 2.777 . 0 0 "[ . 1]" 1
397 1 5 ALA MB 1 17 MET HA 3.730 2.800 4.660 3.261 3.157 3.375 . 0 0 "[ . 1]" 1
398 1 5 ALA MB 1 20 GLY QA 3.450 2.590 4.310 3.550 3.503 3.590 . 0 0 "[ . 1]" 1
399 1 9 PHE HA 1 17 MET QB 3.750 2.810 4.690 3.007 2.825 3.178 . 0 0 "[ . 1]" 1
400 1 9 PHE HA 1 17 MET ME 5.570 4.180 6.960 5.957 5.687 6.089 . 0 0 "[ . 1]" 1
401 1 9 PHE HA 1 17 MET QG 4.340 3.250 5.030 4.381 4.166 4.628 . 0 0 "[ . 1]" 1
402 1 5 ALA HA 1 17 MET QG 4.280 3.210 5.350 3.485 3.155 3.632 0.055 9 0 "[ . 1]" 1
403 1 5 ALA HA 1 17 MET QB 4.410 3.310 5.510 4.702 4.555 4.785 . 0 0 "[ . 1]" 1
404 1 5 ALA MB 1 21 TRP QB 2.770 . 3.600 2.808 2.672 2.903 . 0 0 "[ . 1]" 1
405 1 5 ALA MB 1 17 MET QG 3.010 2.110 3.910 2.281 2.173 2.380 . 0 0 "[ . 1]" 1
406 1 9 PHE QB 1 17 MET QB 3.370 2.360 4.380 2.327 2.305 2.372 0.055 9 0 "[ . 1]" 1
407 1 9 PHE QB 1 17 MET QG 3.530 2.470 4.590 2.673 2.468 3.003 0.002 9 0 "[ . 1]" 1
408 1 5 ALA MB 1 17 MET QB 4.420 3.090 5.750 4.110 4.018 4.213 . 0 0 "[ . 1]" 1
409 1 2 LEU HA 1 21 TRP HE3 3.180 2.230 4.130 3.355 3.092 3.644 . 0 0 "[ . 1]" 1
410 1 2 LEU HA 1 21 TRP HH2 4.680 3.280 6.080 5.259 4.664 5.735 . 0 0 "[ . 1]" 1
411 1 2 LEU HA 1 21 TRP HZ3 3.150 2.200 4.100 3.131 2.884 3.375 . 0 0 "[ . 1]" 1
412 1 5 ALA HA 1 21 TRP HE3 6.350 4.440 8.260 5.047 4.716 5.428 . 0 0 "[ . 1]" 1
413 1 1 GLY HA3 1 21 TRP HZ3 5.740 4.020 7.370 6.085 5.058 6.890 . 0 0 "[ . 1]" 1
414 1 1 GLY HA2 1 21 TRP HZ3 5.240 3.670 6.710 5.309 4.386 6.130 . 0 0 "[ . 1]" 1
415 1 2 LEU HA 1 21 TRP HZ2 6.270 4.390 8.150 6.870 6.172 7.374 . 0 0 "[ . 1]" 1
416 1 1 GLY HA3 1 21 TRP HE3 5.100 3.570 6.630 5.715 5.017 6.286 . 0 0 "[ . 1]" 1
417 1 2 LEU QB 1 21 TRP HZ3 3.410 2.220 4.320 3.823 3.388 4.252 . 0 0 "[ . 1]" 1
418 1 2 LEU QD 1 21 TRP HZ3 2.840 . 3.460 2.482 2.080 3.152 . 0 0 "[ . 1]" 1
419 1 2 LEU HG 1 21 TRP HZ3 5.210 3.390 6.370 5.036 4.605 5.712 . 0 0 "[ . 1]" 1
420 1 2 LEU QD 1 21 TRP HE3 3.290 2.140 4.440 3.743 3.497 4.105 . 0 0 "[ . 1]" 1
421 1 2 LEU QD 1 21 TRP HZ2 5.490 3.570 7.410 5.694 5.022 6.489 . 0 0 "[ . 1]" 1
422 1 2 LEU HG 1 21 TRP HE3 5.410 3.520 7.300 5.958 5.574 6.574 . 0 0 "[ . 1]" 1
423 1 5 ALA MB 1 21 TRP HE3 2.690 . 3.630 2.537 2.225 2.890 . 0 0 "[ . 1]" 1
424 1 5 ALA MB 1 21 TRP HH2 5.130 3.330 6.930 5.718 5.366 6.047 . 0 0 "[ . 1]" 1
425 1 5 ALA MB 1 21 TRP HZ3 3.710 2.410 5.010 4.048 3.606 4.530 . 0 0 "[ . 1]" 1
426 1 5 ALA MB 1 21 TRP HD1 5.110 3.320 6.900 5.850 5.707 5.955 . 0 0 "[ . 1]" 1
427 1 9 PHE QR 1 17 MET QB 3.460 2.250 4.670 2.308 2.292 2.318 . 0 0 "[ . 1]" 1
428 1 9 PHE QR 1 17 MET ME 4.050 2.630 5.470 4.496 4.091 4.682 . 0 0 "[ . 1]" 1
429 1 9 PHE QR 1 17 MET QG 3.920 2.550 5.290 3.872 3.725 3.957 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 28
_Distance_constraint_stats_list.Viol_total 35.018
_Distance_constraint_stats_list.Viol_max 0.291
_Distance_constraint_stats_list.Viol_rms 0.0979
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0875
_Distance_constraint_stats_list.Viol_average_violations_only 0.1251
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 GLY 0.995 0.141 4 0 "[ . 1]"
1 5 ALA 2.507 0.291 3 0 "[ . 1]"
1 9 PHE 0.000 0.000 . 0 "[ . 1]"
1 13 GLY 0.000 0.000 . 0 "[ . 1]"
1 17 MET 2.507 0.291 3 0 "[ . 1]"
1 21 TRP 0.995 0.141 4 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 9 PHE HA 1 13 GLY O 2.700 . 2.700 2.291 2.257 2.328 . 0 0 "[ . 1]" 2
2 1 5 ALA O 1 17 MET HA 2.700 . 2.700 2.711 2.667 2.757 0.057 5 0 "[ . 1]" 2
3 1 5 ALA HA 1 17 MET O 2.700 . 2.700 2.935 2.894 2.991 0.291 3 0 "[ . 1]" 2
4 1 1 GLY O 1 21 TRP HA 2.700 . 2.700 2.799 2.751 2.841 0.141 4 0 "[ . 1]" 2
stop_
save_
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