Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
578880 | 2mn9 RC | 19883 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mn9
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 144
_Distance_constraint_stats_list.Viol_count 373
_Distance_constraint_stats_list.Viol_total 223.475
_Distance_constraint_stats_list.Viol_max 0.180
_Distance_constraint_stats_list.Viol_rms 0.0142
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0300
_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 2 LEU 0.939 0.092 18 0 "[ . 1 . 2]"
1 3 PHE 1.121 0.126 18 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 VAL 2.408 0.092 19 0 "[ . 1 . 2]"
1 6 LEU 0.002 0.002 18 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LYS 0.002 0.002 18 0 "[ . 1 . 2]"
1 9 VAL 2.732 0.091 18 0 "[ . 1 . 2]"
1 10 ALA 3.209 0.091 18 0 "[ . 1 . 2]"
1 11 ALA 0.784 0.047 17 0 "[ . 1 . 2]"
1 12 HIS 1.868 0.054 13 0 "[ . 1 . 2]"
1 14 VAL 0.271 0.020 15 0 "[ . 1 . 2]"
1 15 GLY 0.346 0.020 15 0 "[ . 1 . 2]"
1 16 ALA 0.002 0.001 17 0 "[ . 1 . 2]"
1 17 ILE 1.724 0.180 20 0 "[ . 1 . 2]"
1 18 ALA 0.001 0.000 10 0 "[ . 1 . 2]"
1 19 GLU 0.452 0.024 3 0 "[ . 1 . 2]"
1 20 HIS 0.499 0.024 3 0 "[ . 1 . 2]"
1 21 PHE 0.000 0.000 . 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 2 LEU HA 1 2 LEU QD . . 3.490 3.113 2.058 3.216 . 0 0 "[ . 1 . 2]" 1
2 1 2 LEU HA 1 5 VAL H . . 3.620 2.880 2.871 2.935 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU HA 1 5 VAL HB . . 3.620 2.734 2.704 2.794 . 0 0 "[ . 1 . 2]" 1
4 1 2 LEU HA 1 5 VAL MG1 . . 4.250 4.105 4.075 4.133 . 0 0 "[ . 1 . 2]" 1
5 1 2 LEU HA 1 5 VAL MG2 . . 4.250 2.106 1.992 2.278 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU QB 1 3 PHE QD . . 3.520 3.532 3.494 3.577 0.057 18 0 "[ . 1 . 2]" 1
7 1 2 LEU QB 1 5 VAL H . . 3.900 3.932 3.922 3.992 0.092 18 0 "[ . 1 . 2]" 1
8 1 2 LEU QD 1 3 PHE QD . . 3.800 3.802 3.800 3.817 0.017 14 0 "[ . 1 . 2]" 1
9 1 3 PHE H 1 3 PHE HB2 . . 3.450 2.225 2.165 2.717 . 0 0 "[ . 1 . 2]" 1
10 1 3 PHE H 1 3 PHE QB . . 2.710 2.198 2.145 2.638 . 0 0 "[ . 1 . 2]" 1
11 1 3 PHE H 1 3 PHE HB3 . . 3.450 3.491 3.478 3.576 0.126 18 0 "[ . 1 . 2]" 1
12 1 3 PHE H 1 3 PHE QD . . 3.600 2.491 2.129 2.779 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE HA 1 3 PHE QD . . 3.400 2.471 2.115 2.826 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE HA 1 6 LEU H . . 4.460 3.890 3.747 4.178 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLY H 1 4 GLY HA2 . . 2.950 2.925 2.924 2.925 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLY H 1 4 GLY QA . . 2.540 2.267 2.266 2.267 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLY H 1 4 GLY HA3 . . 2.950 2.361 2.360 2.361 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY H 1 5 VAL H . . 2.840 2.265 2.263 2.272 . 0 0 "[ . 1 . 2]" 1
19 1 4 GLY QA 1 5 VAL H . . 2.960 2.888 2.886 2.895 . 0 0 "[ . 1 . 2]" 1
20 1 4 GLY QA 1 7 ALA MB . . 3.540 2.913 2.571 3.535 . 0 0 "[ . 1 . 2]" 1
21 1 4 GLY HA2 1 5 VAL H . . 3.540 3.405 3.391 3.407 . 0 0 "[ . 1 . 2]" 1
22 1 4 GLY HA3 1 5 VAL H . . 3.540 3.121 3.117 3.140 . 0 0 "[ . 1 . 2]" 1
23 1 5 VAL H 1 5 VAL HB . . 2.760 2.611 2.499 2.620 . 0 0 "[ . 1 . 2]" 1
24 1 5 VAL H 1 5 VAL MG1 . . 3.830 3.809 3.781 3.816 . 0 0 "[ . 1 . 2]" 1
25 1 5 VAL H 1 5 VAL QG . . 3.220 2.244 2.158 2.439 . 0 0 "[ . 1 . 2]" 1
26 1 5 VAL H 1 5 VAL MG2 . . 3.830 2.261 2.170 2.469 . 0 0 "[ . 1 . 2]" 1
27 1 5 VAL H 1 6 LEU H . . 2.900 2.305 2.210 2.479 . 0 0 "[ . 1 . 2]" 1
28 1 5 VAL HA 1 5 VAL HB . . 2.930 3.018 3.017 3.022 0.092 19 0 "[ . 1 . 2]" 1
29 1 5 VAL HA 1 5 VAL MG1 . . 3.070 2.262 2.204 2.361 . 0 0 "[ . 1 . 2]" 1
30 1 5 VAL HA 1 5 VAL QG . . 2.660 2.075 2.040 2.121 . 0 0 "[ . 1 . 2]" 1
31 1 5 VAL HA 1 5 VAL MG2 . . 3.070 2.417 2.352 2.463 . 0 0 "[ . 1 . 2]" 1
32 1 5 VAL HA 1 8 LYS H . . 3.900 3.555 3.270 3.778 . 0 0 "[ . 1 . 2]" 1
33 1 5 VAL HA 1 8 LYS QB . . 3.420 2.954 2.360 3.422 0.002 18 0 "[ . 1 . 2]" 1
34 1 5 VAL HB 1 6 LEU H . . 3.360 2.716 2.270 2.999 . 0 0 "[ . 1 . 2]" 1
35 1 5 VAL QG 1 6 LEU H . . 3.860 3.302 3.065 3.444 . 0 0 "[ . 1 . 2]" 1
36 1 5 VAL MG1 1 6 LEU H . . 4.770 3.693 3.248 3.906 . 0 0 "[ . 1 . 2]" 1
37 1 5 VAL MG2 1 6 LEU H . . 4.770 3.730 3.570 3.834 . 0 0 "[ . 1 . 2]" 1
38 1 6 LEU H 1 6 LEU HB2 . . 3.540 2.225 2.045 2.696 . 0 0 "[ . 1 . 2]" 1
39 1 6 LEU H 1 6 LEU QB . . 2.680 2.123 2.023 2.278 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU H 1 6 LEU HB3 . . 3.540 3.007 2.451 3.417 . 0 0 "[ . 1 . 2]" 1
41 1 6 LEU H 1 6 LEU QD . . 4.110 3.340 2.308 3.755 . 0 0 "[ . 1 . 2]" 1
42 1 6 LEU H 1 6 LEU HG . . 4.580 4.207 3.187 4.515 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU H 1 7 ALA H . . 2.730 2.535 2.255 2.726 . 0 0 "[ . 1 . 2]" 1
44 1 6 LEU HA 1 8 LYS H . . 4.690 4.171 3.879 4.489 . 0 0 "[ . 1 . 2]" 1
45 1 6 LEU HA 1 9 VAL H . . 4.650 3.555 3.225 3.858 . 0 0 "[ . 1 . 2]" 1
46 1 6 LEU HA 1 9 VAL MG1 . . 4.730 4.635 4.258 4.732 0.002 18 0 "[ . 1 . 2]" 1
47 1 6 LEU HA 1 9 VAL QG . . 4.060 2.655 2.126 3.192 . 0 0 "[ . 1 . 2]" 1
48 1 6 LEU HA 1 9 VAL MG2 . . 4.730 2.673 2.132 3.245 . 0 0 "[ . 1 . 2]" 1
49 1 7 ALA H 1 7 ALA MB . . 2.680 2.151 2.034 2.267 . 0 0 "[ . 1 . 2]" 1
50 1 7 ALA H 1 8 LYS H . . 3.470 2.559 2.385 2.775 . 0 0 "[ . 1 . 2]" 1
51 1 7 ALA HA 1 10 ALA H . . 4.060 3.413 3.150 3.697 . 0 0 "[ . 1 . 2]" 1
52 1 7 ALA MB 1 8 LYS H . . 3.440 2.775 2.596 2.957 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS H 1 8 LYS QB . . 2.750 2.164 2.041 2.413 . 0 0 "[ . 1 . 2]" 1
54 1 8 LYS H 1 8 LYS HG2 . . 4.230 3.516 2.448 4.196 . 0 0 "[ . 1 . 2]" 1
55 1 8 LYS H 1 8 LYS QG . . 3.350 2.962 2.394 3.335 . 0 0 "[ . 1 . 2]" 1
56 1 8 LYS H 1 8 LYS HG3 . . 4.230 3.334 2.505 4.049 . 0 0 "[ . 1 . 2]" 1
57 1 9 VAL H 1 9 VAL HB . . 2.940 2.592 2.562 2.619 . 0 0 "[ . 1 . 2]" 1
58 1 9 VAL H 1 9 VAL MG1 . . 3.840 3.771 3.764 3.793 . 0 0 "[ . 1 . 2]" 1
59 1 9 VAL H 1 9 VAL QG . . 2.740 1.978 1.919 2.095 . 0 0 "[ . 1 . 2]" 1
60 1 9 VAL H 1 9 VAL MG2 . . 3.840 1.985 1.924 2.106 . 0 0 "[ . 1 . 2]" 1
61 1 9 VAL H 1 10 ALA H . . 2.900 2.543 2.348 2.651 . 0 0 "[ . 1 . 2]" 1
62 1 9 VAL HA 1 10 ALA H . . 3.400 3.489 3.486 3.491 0.091 18 0 "[ . 1 . 2]" 1
63 1 9 VAL HB 1 10 ALA H . . 3.190 2.866 2.862 2.880 . 0 0 "[ . 1 . 2]" 1
64 1 9 VAL QG 1 10 ALA H . . 3.320 3.361 3.359 3.371 0.051 8 0 "[ . 1 . 2]" 1
65 1 9 VAL QG 1 12 HIS HD2 . . 4.650 4.636 4.503 4.652 0.002 8 0 "[ . 1 . 2]" 1
66 1 9 VAL MG1 1 10 ALA H . . 3.820 3.728 3.720 3.799 . 0 0 "[ . 1 . 2]" 1
67 1 9 VAL MG2 1 10 ALA H . . 3.820 3.823 3.770 3.827 0.007 13 0 "[ . 1 . 2]" 1
68 1 10 ALA H 1 10 ALA MB . . 2.520 2.172 2.028 2.264 . 0 0 "[ . 1 . 2]" 1
69 1 10 ALA H 1 11 ALA H . . 3.010 2.539 2.326 2.662 . 0 0 "[ . 1 . 2]" 1
70 1 10 ALA HA 1 11 ALA H . . 3.400 3.424 3.419 3.429 0.029 13 0 "[ . 1 . 2]" 1
71 1 10 ALA MB 1 11 ALA H . . 3.210 3.002 2.969 3.050 . 0 0 "[ . 1 . 2]" 1
72 1 11 ALA H 1 11 ALA MB . . 2.690 2.250 2.162 2.369 . 0 0 "[ . 1 . 2]" 1
73 1 11 ALA H 1 12 HIS H . . 3.430 2.403 2.150 2.551 . 0 0 "[ . 1 . 2]" 1
74 1 11 ALA HA 1 12 HIS H . . 3.320 3.325 3.280 3.367 0.047 17 0 "[ . 1 . 2]" 1
75 1 11 ALA MB 1 12 HIS H . . 3.270 3.204 3.127 3.270 0.000 15 0 "[ . 1 . 2]" 1
76 1 11 ALA MB 1 12 HIS HD2 . . 4.410 4.127 3.770 4.420 0.010 17 0 "[ . 1 . 2]" 1
77 1 12 HIS H 1 12 HIS HB2 . . 3.290 2.214 2.073 2.447 . 0 0 "[ . 1 . 2]" 1
78 1 12 HIS H 1 12 HIS QB . . 2.830 2.180 2.054 2.389 . 0 0 "[ . 1 . 2]" 1
79 1 12 HIS H 1 12 HIS HB3 . . 3.290 3.314 3.298 3.344 0.054 13 0 "[ . 1 . 2]" 1
80 1 12 HIS HA 1 12 HIS QB . . 2.510 2.538 2.537 2.540 0.030 17 0 "[ . 1 . 2]" 1
81 1 12 HIS HA 1 12 HIS HD2 . . 4.660 3.424 2.350 4.225 . 0 0 "[ . 1 . 2]" 1
82 1 12 HIS QB 1 12 HIS HD2 . . 3.400 2.833 2.624 3.172 . 0 0 "[ . 1 . 2]" 1
83 1 12 HIS HB2 1 12 HIS HD2 . . 3.920 2.917 2.690 3.349 . 0 0 "[ . 1 . 2]" 1
84 1 12 HIS HB3 1 12 HIS HD2 . . 3.920 3.868 3.653 3.962 0.042 2 0 "[ . 1 . 2]" 1
85 1 14 VAL H 1 14 VAL HB . . 3.330 2.894 2.702 2.988 . 0 0 "[ . 1 . 2]" 1
86 1 14 VAL H 1 14 VAL QG . . 2.970 2.477 2.009 2.792 . 0 0 "[ . 1 . 2]" 1
87 1 14 VAL H 1 15 GLY H . . 2.840 2.581 2.018 2.851 0.011 2 0 "[ . 1 . 2]" 1
88 1 14 VAL HA 1 14 VAL QG . . 3.090 2.086 2.024 2.151 . 0 0 "[ . 1 . 2]" 1
89 1 14 VAL HA 1 15 GLY H . . 3.190 2.881 2.613 3.210 0.020 15 0 "[ . 1 . 2]" 1
90 1 14 VAL HA 1 17 ILE H . . 3.840 3.688 3.365 3.840 0.000 16 0 "[ . 1 . 2]" 1
91 1 14 VAL HB 1 15 GLY H . . 4.360 4.250 3.684 4.352 . 0 0 "[ . 1 . 2]" 1
92 1 14 VAL QG 1 15 GLY H . . 3.860 3.461 2.855 3.704 . 0 0 "[ . 1 . 2]" 1
93 1 15 GLY H 1 15 GLY HA2 . . 2.900 2.880 2.773 2.917 0.017 9 0 "[ . 1 . 2]" 1
94 1 15 GLY H 1 15 GLY QA . . 2.510 2.232 2.191 2.256 . 0 0 "[ . 1 . 2]" 1
95 1 15 GLY H 1 15 GLY HA3 . . 2.900 2.325 2.295 2.349 . 0 0 "[ . 1 . 2]" 1
96 1 15 GLY H 1 16 ALA H . . 3.100 2.636 2.435 2.792 . 0 0 "[ . 1 . 2]" 1
97 1 15 GLY QA 1 18 ALA H . . 4.990 3.491 3.335 3.771 . 0 0 "[ . 1 . 2]" 1
98 1 16 ALA H 1 16 ALA HA . . 2.800 2.775 2.758 2.801 0.001 17 0 "[ . 1 . 2]" 1
99 1 16 ALA H 1 16 ALA MB . . 2.760 2.108 2.023 2.233 . 0 0 "[ . 1 . 2]" 1
100 1 17 ILE H 1 17 ILE HB . . 2.710 2.617 2.560 2.630 . 0 0 "[ . 1 . 2]" 1
101 1 17 ILE H 1 17 ILE MD . . 3.830 3.518 3.090 3.592 . 0 0 "[ . 1 . 2]" 1
102 1 17 ILE H 1 17 ILE HG12 . . 3.540 3.122 2.083 3.430 . 0 0 "[ . 1 . 2]" 1
103 1 17 ILE H 1 17 ILE QG . . 2.780 1.947 1.930 2.070 . 0 0 "[ . 1 . 2]" 1
104 1 17 ILE H 1 17 ILE HG13 . . 3.540 2.040 1.948 3.590 0.050 20 0 "[ . 1 . 2]" 1
105 1 17 ILE H 1 17 ILE MG . . 3.720 3.763 3.762 3.766 0.046 20 0 "[ . 1 . 2]" 1
106 1 17 ILE H 1 18 ALA H . . 2.840 2.736 2.666 2.801 . 0 0 "[ . 1 . 2]" 1
107 1 17 ILE HA 1 17 ILE HB . . 2.990 3.020 3.019 3.021 0.031 14 0 "[ . 1 . 2]" 1
108 1 17 ILE HA 1 17 ILE MD . . 4.270 3.747 2.027 3.872 . 0 0 "[ . 1 . 2]" 1
109 1 17 ILE HA 1 17 ILE HG12 . . 3.510 2.584 2.514 3.040 . 0 0 "[ . 1 . 2]" 1
110 1 17 ILE HA 1 17 ILE QG . . 2.870 2.466 2.403 2.905 0.035 20 0 "[ . 1 . 2]" 1
111 1 17 ILE HA 1 17 ILE HG13 . . 3.510 3.123 2.893 3.690 0.180 20 0 "[ . 1 . 2]" 1
112 1 17 ILE HA 1 17 ILE MG . . 3.080 2.320 2.266 2.393 . 0 0 "[ . 1 . 2]" 1
113 1 17 ILE HA 1 20 HIS H . . 3.830 3.528 3.307 3.706 . 0 0 "[ . 1 . 2]" 1
114 1 17 ILE HA 1 20 HIS QB . . 3.540 2.778 2.416 3.263 . 0 0 "[ . 1 . 2]" 1
115 1 17 ILE HA 1 20 HIS HD2 . . 4.330 3.405 2.222 4.333 0.003 13 0 "[ . 1 . 2]" 1
116 1 17 ILE HA 1 21 PHE QD . . 4.690 4.246 3.340 4.689 . 0 0 "[ . 1 . 2]" 1
117 1 17 ILE HB 1 18 ALA H . . 2.910 2.605 2.414 2.820 . 0 0 "[ . 1 . 2]" 1
118 1 17 ILE MG 1 18 ALA H . . 3.620 3.562 3.397 3.620 0.000 3 0 "[ . 1 . 2]" 1
119 1 17 ILE MG 1 18 ALA HA . . 4.390 3.657 3.480 3.756 . 0 0 "[ . 1 . 2]" 1
120 1 17 ILE MG 1 20 HIS H . . 5.010 4.342 3.858 4.665 . 0 0 "[ . 1 . 2]" 1
121 1 17 ILE MG 1 21 PHE QD . . 3.470 2.678 1.904 3.389 . 0 0 "[ . 1 . 2]" 1
122 1 18 ALA H 1 18 ALA MB . . 2.710 2.148 2.033 2.249 . 0 0 "[ . 1 . 2]" 1
123 1 18 ALA H 1 19 GLU H . . 3.170 2.606 2.394 2.753 . 0 0 "[ . 1 . 2]" 1
124 1 18 ALA HA 1 20 HIS H . . 3.910 3.878 3.749 3.910 0.000 10 0 "[ . 1 . 2]" 1
125 1 18 ALA HA 1 21 PHE QD . . 4.360 3.816 2.813 4.313 . 0 0 "[ . 1 . 2]" 1
126 1 18 ALA MB 1 19 GLU H . . 3.700 2.752 2.450 2.914 . 0 0 "[ . 1 . 2]" 1
127 1 19 GLU H 1 19 GLU HB2 . . 3.230 2.145 2.074 2.251 . 0 0 "[ . 1 . 2]" 1
128 1 19 GLU H 1 19 GLU QB . . 2.770 2.104 2.048 2.179 . 0 0 "[ . 1 . 2]" 1
129 1 19 GLU H 1 19 GLU HB3 . . 3.230 3.056 2.905 3.189 . 0 0 "[ . 1 . 2]" 1
130 1 19 GLU H 1 19 GLU HG2 . . 5.090 4.407 3.751 4.668 . 0 0 "[ . 1 . 2]" 1
131 1 19 GLU H 1 19 GLU QG . . 4.290 3.795 3.527 4.062 . 0 0 "[ . 1 . 2]" 1
132 1 19 GLU H 1 19 GLU HG3 . . 5.090 4.173 3.930 4.537 . 0 0 "[ . 1 . 2]" 1
133 1 19 GLU HA 1 20 HIS H . . 3.410 3.433 3.424 3.434 0.024 3 0 "[ . 1 . 2]" 1
134 1 19 GLU QB 1 20 HIS H . . 3.310 3.036 3.011 3.074 . 0 0 "[ . 1 . 2]" 1
135 1 19 GLU HB2 1 20 HIS H . . 3.830 3.683 3.552 3.802 . 0 0 "[ . 1 . 2]" 1
136 1 19 GLU HB3 1 20 HIS H . . 3.830 3.238 3.157 3.332 . 0 0 "[ . 1 . 2]" 1
137 1 20 HIS H 1 20 HIS QB . . 2.560 2.180 2.057 2.369 . 0 0 "[ . 1 . 2]" 1
138 1 20 HIS H 1 20 HIS HD2 . . 4.660 3.906 2.681 4.681 0.021 13 0 "[ . 1 . 2]" 1
139 1 20 HIS HA 1 20 HIS QB . . 2.760 2.477 2.297 2.539 . 0 0 "[ . 1 . 2]" 1
140 1 20 HIS QB 1 20 HIS HD2 . . 3.430 2.716 2.625 3.247 . 0 0 "[ . 1 . 2]" 1
141 1 20 HIS QB 1 21 PHE QD . . 3.910 3.230 2.592 3.756 . 0 0 "[ . 1 . 2]" 1
142 1 21 PHE H 1 21 PHE QB . . 2.770 2.292 2.112 2.564 . 0 0 "[ . 1 . 2]" 1
143 1 21 PHE H 1 21 PHE QD . . 3.760 2.916 2.516 3.305 . 0 0 "[ . 1 . 2]" 1
144 1 21 PHE HA 1 21 PHE QD . . 3.230 2.862 2.285 3.068 . 0 0 "[ . 1 . 2]" 1
stop_
save_