NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
578862 |
2mn8   |
19882 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mn8
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 133
_Distance_constraint_stats_list.Viol_count 406
_Distance_constraint_stats_list.Viol_total 4038.841
_Distance_constraint_stats_list.Viol_max 10.353
_Distance_constraint_stats_list.Viol_rms 0.8152
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0759
_Distance_constraint_stats_list.Viol_average_violations_only 0.4974
_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 188.584 10.353 13 20 [******-*****+*******]
1 3 PHE 0.381 0.095 5 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 VAL 1.633 0.082 5 0 "[ . 1 . 2]"
1 6 LEU 0.655 0.109 17 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 13 0 "[ . 1 . 2]"
1 8 LYS 2.777 0.121 13 0 "[ . 1 . 2]"
1 9 VAL 0.395 0.020 3 0 "[ . 1 . 2]"
1 10 ALA 0.027 0.005 8 0 "[ . 1 . 2]"
1 11 ALA 188.614 10.353 13 20 [******-*****+*******]
1 14 VAL 3.320 0.224 17 0 "[ . 1 . 2]"
1 15 GLY 3.943 0.224 17 0 "[ . 1 . 2]"
1 16 ALA 0.146 0.037 12 0 "[ . 1 . 2]"
1 17 ILE 2.343 0.170 6 0 "[ . 1 . 2]"
1 18 ALA 0.017 0.005 20 0 "[ . 1 . 2]"
1 19 GLU 0.938 0.022 1 0 "[ . 1 . 2]"
1 20 HIS 0.432 0.028 20 0 "[ . 1 . 2]"
1 21 PHE 0.141 0.097 20 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 H 1 11 ALA MB . . 3.270 12.697 11.769 13.623 10.353 13 20 [******-*****+*******] 1
2 1 2 LEU HA 1 5 VAL H . . 3.630 3.320 3.003 3.631 0.001 11 0 "[ . 1 . 2]" 1
3 1 2 LEU HA 1 5 VAL HB . . 3.630 2.977 2.681 3.384 . 0 0 "[ . 1 . 2]" 1
4 1 2 LEU HA 1 5 VAL MG1 . . 4.260 4.205 4.082 4.270 0.010 10 0 "[ . 1 . 2]" 1
5 1 2 LEU HA 1 5 VAL MG2 . . 4.260 2.359 1.966 3.443 . 0 0 "[ . 1 . 2]" 1
6 1 3 PHE H 1 3 PHE HB2 . . 3.270 2.299 2.066 3.162 . 0 0 "[ . 1 . 2]" 1
7 1 3 PHE H 1 3 PHE QB . . 2.600 2.083 2.045 2.191 . 0 0 "[ . 1 . 2]" 1
8 1 3 PHE H 1 3 PHE HB3 . . 3.270 2.978 2.223 3.269 . 0 0 "[ . 1 . 2]" 1
9 1 3 PHE H 1 3 PHE QD . . 3.680 3.526 3.274 3.775 0.095 5 0 "[ . 1 . 2]" 1
10 1 3 PHE H 1 4 GLY H . . 4.040 2.662 2.223 2.920 . 0 0 "[ . 1 . 2]" 1
11 1 3 PHE HA 1 3 PHE QD . . 3.280 2.739 2.266 3.092 . 0 0 "[ . 1 . 2]" 1
12 1 3 PHE HA 1 6 LEU H . . 3.770 3.603 3.257 3.771 0.001 10 0 "[ . 1 . 2]" 1
13 1 4 GLY H 1 4 GLY HA2 . . 2.960 2.856 2.789 2.920 . 0 0 "[ . 1 . 2]" 1
14 1 4 GLY H 1 4 GLY QA . . 2.550 2.219 2.193 2.260 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLY H 1 4 GLY HA3 . . 2.960 2.313 2.294 2.353 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLY H 1 5 VAL H . . 2.850 2.525 2.280 2.729 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLY QA 1 6 LEU H . . 5.340 3.943 3.601 4.500 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY QA 1 7 ALA H . . 5.340 3.568 3.121 4.035 . 0 0 "[ . 1 . 2]" 1
19 1 5 VAL H 1 5 VAL HB . . 2.760 2.601 2.487 2.670 . 0 0 "[ . 1 . 2]" 1
20 1 5 VAL H 1 5 VAL MG1 . . 3.840 3.780 3.758 3.807 . 0 0 "[ . 1 . 2]" 1
21 1 5 VAL H 1 5 VAL QG . . 3.230 2.219 1.925 2.452 . 0 0 "[ . 1 . 2]" 1
22 1 5 VAL H 1 5 VAL MG2 . . 3.840 2.236 1.931 2.483 . 0 0 "[ . 1 . 2]" 1
23 1 5 VAL H 1 6 LEU H . . 2.970 2.438 2.263 2.636 . 0 0 "[ . 1 . 2]" 1
24 1 5 VAL HA 1 5 VAL HB . . 2.940 3.019 3.017 3.022 0.082 5 0 "[ . 1 . 2]" 1
25 1 5 VAL HA 1 5 VAL MG1 . . 3.070 2.290 2.209 2.405 . 0 0 "[ . 1 . 2]" 1
26 1 5 VAL HA 1 5 VAL QG . . 2.660 2.081 2.042 2.137 . 0 0 "[ . 1 . 2]" 1
27 1 5 VAL HA 1 5 VAL MG2 . . 3.070 2.394 2.331 2.451 . 0 0 "[ . 1 . 2]" 1
28 1 5 VAL HA 1 8 LYS H . . 3.770 3.391 3.041 3.775 0.005 18 0 "[ . 1 . 2]" 1
29 1 5 VAL HB 1 6 LEU H . . 3.080 2.841 2.284 3.041 . 0 0 "[ . 1 . 2]" 1
30 1 5 VAL QG 1 6 LEU H . . 3.500 3.365 3.098 3.471 . 0 0 "[ . 1 . 2]" 1
31 1 5 VAL MG1 1 6 LEU H . . 4.270 3.755 3.385 3.931 . 0 0 "[ . 1 . 2]" 1
32 1 5 VAL MG2 1 6 LEU H . . 4.270 3.810 3.593 3.994 . 0 0 "[ . 1 . 2]" 1
33 1 6 LEU H 1 6 LEU HB2 . . 3.170 2.340 2.048 3.193 0.023 17 0 "[ . 1 . 2]" 1
34 1 6 LEU H 1 6 LEU QB . . 2.560 2.059 2.024 2.143 . 0 0 "[ . 1 . 2]" 1
35 1 6 LEU H 1 6 LEU HB3 . . 3.170 2.914 2.176 3.171 0.001 5 0 "[ . 1 . 2]" 1
36 1 6 LEU H 1 6 LEU MD1 . . 4.860 4.091 3.886 4.278 . 0 0 "[ . 1 . 2]" 1
37 1 6 LEU H 1 6 LEU QD . . 3.760 3.690 3.611 3.755 . 0 0 "[ . 1 . 2]" 1
38 1 6 LEU H 1 6 LEU MD2 . . 4.860 4.214 4.112 4.327 . 0 0 "[ . 1 . 2]" 1
39 1 6 LEU H 1 6 LEU HG . . 3.810 3.819 3.755 3.919 0.109 17 0 "[ . 1 . 2]" 1
40 1 7 ALA H 1 7 ALA MB . . 2.930 2.188 2.067 2.284 . 0 0 "[ . 1 . 2]" 1
41 1 7 ALA H 1 8 LYS H . . 3.440 2.466 2.248 2.665 . 0 0 "[ . 1 . 2]" 1
42 1 7 ALA HA 1 8 LYS H . . 3.510 3.475 3.455 3.510 . 13 0 "[ . 1 . 2]" 1
43 1 7 ALA MB 1 8 LYS H . . 3.030 2.849 2.684 2.963 . 0 0 "[ . 1 . 2]" 1
44 1 8 LYS H 1 8 LYS HA . . 2.940 2.788 2.758 2.791 . 0 0 "[ . 1 . 2]" 1
45 1 8 LYS H 1 8 LYS HB2 . . 3.180 2.121 2.058 3.301 0.121 13 0 "[ . 1 . 2]" 1
46 1 8 LYS H 1 8 LYS QB . . 2.720 2.039 2.037 2.045 . 0 0 "[ . 1 . 2]" 1
47 1 8 LYS H 1 8 LYS HB3 . . 3.180 3.207 2.065 3.268 0.088 18 0 "[ . 1 . 2]" 1
48 1 8 LYS H 1 8 LYS QG . . 3.330 3.379 3.345 3.381 0.051 1 0 "[ . 1 . 2]" 1
49 1 8 LYS H 1 9 VAL H . . 2.980 2.704 2.679 2.774 . 0 0 "[ . 1 . 2]" 1
50 1 8 LYS QB 1 9 VAL H . . 3.690 2.885 2.666 3.282 . 0 0 "[ . 1 . 2]" 1
51 1 9 VAL H 1 9 VAL HB . . 3.270 2.652 2.609 2.678 . 0 0 "[ . 1 . 2]" 1
52 1 9 VAL H 1 9 VAL QG . . 3.310 2.006 1.911 2.286 . 0 0 "[ . 1 . 2]" 1
53 1 9 VAL H 1 10 ALA H . . 3.150 2.648 2.380 2.736 . 0 0 "[ . 1 . 2]" 1
54 1 9 VAL HA 1 9 VAL HB . . 3.000 3.018 3.018 3.020 0.020 3 0 "[ . 1 . 2]" 1
55 1 9 VAL HA 1 9 VAL MG1 . . 3.030 2.298 2.216 2.381 . 0 0 "[ . 1 . 2]" 1
56 1 9 VAL HA 1 9 VAL QG . . 2.630 2.094 2.055 2.136 . 0 0 "[ . 1 . 2]" 1
57 1 9 VAL HA 1 9 VAL MG2 . . 3.030 2.413 2.380 2.443 . 0 0 "[ . 1 . 2]" 1
58 1 9 VAL HA 1 10 ALA H . . 3.540 3.541 3.539 3.545 0.005 8 0 "[ . 1 . 2]" 1
59 1 9 VAL HB 1 10 ALA H . . 3.210 2.565 2.536 2.583 . 0 0 "[ . 1 . 2]" 1
60 1 9 VAL QG 1 10 ALA H . . 3.240 3.238 3.230 3.241 0.001 11 0 "[ . 1 . 2]" 1
61 1 9 VAL MG1 1 10 ALA H . . 3.730 3.600 3.583 3.621 . 0 0 "[ . 1 . 2]" 1
62 1 9 VAL MG2 1 10 ALA H . . 3.730 3.673 3.656 3.697 . 0 0 "[ . 1 . 2]" 1
63 1 10 ALA H 1 10 ALA MB . . 2.470 2.166 2.041 2.311 . 0 0 "[ . 1 . 2]" 1
64 1 10 ALA H 1 11 ALA H . . 3.040 2.571 2.215 2.767 . 0 0 "[ . 1 . 2]" 1
65 1 10 ALA MB 1 11 ALA H . . 3.330 2.846 2.496 2.988 . 0 0 "[ . 1 . 2]" 1
66 1 11 ALA H 1 11 ALA MB . . 2.590 2.222 2.037 2.358 . 0 0 "[ . 1 . 2]" 1
67 1 11 ALA HA 1 14 VAL H . . 4.490 4.350 3.398 4.511 0.021 14 0 "[ . 1 . 2]" 1
68 1 14 VAL H 1 14 VAL HB . . 3.090 2.831 2.695 3.015 . 0 0 "[ . 1 . 2]" 1
69 1 14 VAL H 1 14 VAL MG1 . . 4.490 3.558 2.146 3.991 . 0 0 "[ . 1 . 2]" 1
70 1 14 VAL H 1 14 VAL QG . . 2.970 2.341 2.127 2.660 . 0 0 "[ . 1 . 2]" 1
71 1 14 VAL H 1 14 VAL MG2 . . 4.490 2.700 2.138 3.941 . 0 0 "[ . 1 . 2]" 1
72 1 14 VAL H 1 15 GLY H . . 2.680 2.436 1.973 2.691 0.011 5 0 "[ . 1 . 2]" 1
73 1 14 VAL HA 1 15 GLY H . . 2.980 3.029 2.978 3.198 0.218 15 0 "[ . 1 . 2]" 1
74 1 14 VAL HA 1 17 ILE H . . 4.250 3.639 3.392 3.888 . 0 0 "[ . 1 . 2]" 1
75 1 14 VAL HA 1 17 ILE HB . . 3.960 3.353 2.408 3.964 0.004 7 0 "[ . 1 . 2]" 1
76 1 14 VAL HA 1 17 ILE MD . . 3.870 3.406 2.245 3.875 0.005 12 0 "[ . 1 . 2]" 1
77 1 14 VAL HB 1 15 GLY H . . 4.130 4.087 4.011 4.354 0.224 17 0 "[ . 1 . 2]" 1
78 1 14 VAL MG1 1 15 GLY H . . 4.150 3.954 2.946 4.199 0.049 18 0 "[ . 1 . 2]" 1
79 1 14 VAL MG2 1 15 GLY H . . 4.150 4.179 4.163 4.219 0.069 17 0 "[ . 1 . 2]" 1
80 1 15 GLY H 1 15 GLY HA2 . . 2.770 2.806 2.763 2.866 0.096 6 0 "[ . 1 . 2]" 1
81 1 15 GLY H 1 15 GLY QA . . 2.400 2.199 2.191 2.218 . 0 0 "[ . 1 . 2]" 1
82 1 15 GLY H 1 15 GLY HA3 . . 2.770 2.297 2.293 2.309 . 0 0 "[ . 1 . 2]" 1
83 1 15 GLY H 1 16 ALA H . . 3.070 2.882 2.721 3.070 . 0 0 "[ . 1 . 2]" 1
84 1 15 GLY QA 1 18 ALA H . . 4.550 3.655 3.499 4.045 . 0 0 "[ . 1 . 2]" 1
85 1 16 ALA H 1 16 ALA HA . . 2.800 2.785 2.757 2.837 0.037 12 0 "[ . 1 . 2]" 1
86 1 16 ALA H 1 16 ALA MB . . 2.570 2.144 2.028 2.239 . 0 0 "[ . 1 . 2]" 1
87 1 16 ALA HA 1 19 GLU H . . 3.880 3.550 3.174 3.856 . 0 0 "[ . 1 . 2]" 1
88 1 17 ILE H 1 17 ILE HB . . 2.710 2.601 2.562 2.631 . 0 0 "[ . 1 . 2]" 1
89 1 17 ILE H 1 17 ILE MD . . 3.840 3.374 3.090 3.579 . 0 0 "[ . 1 . 2]" 1
90 1 17 ILE H 1 17 ILE HG12 . . 3.550 3.054 2.082 3.432 . 0 0 "[ . 1 . 2]" 1
91 1 17 ILE H 1 17 ILE QG . . 2.790 1.969 1.931 2.070 . 0 0 "[ . 1 . 2]" 1
92 1 17 ILE H 1 17 ILE HG13 . . 3.550 2.284 1.949 3.591 0.041 6 0 "[ . 1 . 2]" 1
93 1 17 ILE H 1 17 ILE MG . . 3.720 3.765 3.762 3.766 0.046 20 0 "[ . 1 . 2]" 1
94 1 17 ILE H 1 18 ALA H . . 2.850 2.779 2.691 2.849 . 0 0 "[ . 1 . 2]" 1
95 1 17 ILE HA 1 17 ILE HB . . 3.000 3.020 3.019 3.021 0.021 16 0 "[ . 1 . 2]" 1
96 1 17 ILE HA 1 17 ILE MD . . 4.280 3.482 1.954 3.881 . 0 0 "[ . 1 . 2]" 1
97 1 17 ILE HA 1 17 ILE HG12 . . 3.520 2.691 2.505 3.044 . 0 0 "[ . 1 . 2]" 1
98 1 17 ILE HA 1 17 ILE QG . . 2.870 2.532 2.396 2.909 0.039 6 0 "[ . 1 . 2]" 1
99 1 17 ILE HA 1 17 ILE HG13 . . 3.520 3.106 2.846 3.690 0.170 6 0 "[ . 1 . 2]" 1
100 1 17 ILE HA 1 17 ILE MG . . 3.080 2.329 2.296 2.393 . 0 0 "[ . 1 . 2]" 1
101 1 17 ILE HA 1 20 HIS H . . 3.840 3.532 3.431 3.738 . 0 0 "[ . 1 . 2]" 1
102 1 17 ILE HA 1 20 HIS QB . . 3.550 2.619 2.316 2.951 . 0 0 "[ . 1 . 2]" 1
103 1 17 ILE HA 1 20 HIS HD2 . . 4.440 3.317 2.236 4.389 . 0 0 "[ . 1 . 2]" 1
104 1 17 ILE HA 1 21 PHE QD . . 4.400 4.084 3.711 4.403 0.003 20 0 "[ . 1 . 2]" 1
105 1 17 ILE HB 1 18 ALA H . . 2.920 2.743 2.554 2.875 . 0 0 "[ . 1 . 2]" 1
106 1 17 ILE MG 1 18 ALA H . . 3.630 3.591 3.394 3.632 0.002 20 0 "[ . 1 . 2]" 1
107 1 17 ILE MG 1 18 ALA HA . . 4.400 3.629 3.488 3.739 . 0 0 "[ . 1 . 2]" 1
108 1 17 ILE MG 1 20 HIS H . . 5.020 4.300 3.966 4.647 . 0 0 "[ . 1 . 2]" 1
109 1 17 ILE MG 1 21 PHE QD . . 3.480 2.281 1.988 3.166 . 0 0 "[ . 1 . 2]" 1
110 1 18 ALA H 1 18 ALA MB . . 2.710 2.186 2.081 2.243 . 0 0 "[ . 1 . 2]" 1
111 1 18 ALA H 1 19 GLU H . . 2.950 2.751 2.594 2.859 . 0 0 "[ . 1 . 2]" 1
112 1 18 ALA HA 1 20 HIS H . . 3.920 3.864 3.768 3.924 0.004 20 0 "[ . 1 . 2]" 1
113 1 18 ALA HA 1 21 PHE QD . . 4.370 4.014 3.482 4.375 0.005 20 0 "[ . 1 . 2]" 1
114 1 18 ALA MB 1 19 GLU H . . 3.100 2.434 2.243 2.669 . 0 0 "[ . 1 . 2]" 1
115 1 19 GLU H 1 19 GLU HA . . 2.890 2.794 2.791 2.810 . 0 0 "[ . 1 . 2]" 1
116 1 19 GLU H 1 19 GLU HB2 . . 3.110 2.087 2.086 2.089 . 0 0 "[ . 1 . 2]" 1
117 1 19 GLU H 1 19 GLU QB . . 2.650 2.058 2.057 2.060 . 0 0 "[ . 1 . 2]" 1
118 1 19 GLU H 1 19 GLU HB3 . . 3.110 3.124 3.123 3.126 0.016 20 0 "[ . 1 . 2]" 1
119 1 19 GLU H 1 19 GLU HG2 . . 4.120 4.020 3.955 4.121 0.001 4 0 "[ . 1 . 2]" 1
120 1 19 GLU H 1 19 GLU QG . . 3.580 3.592 3.592 3.593 0.013 20 0 "[ . 1 . 2]" 1
121 1 19 GLU H 1 19 GLU HG3 . . 4.120 4.055 3.955 4.121 0.001 8 0 "[ . 1 . 2]" 1
122 1 19 GLU HA 1 20 HIS H . . 3.420 3.440 3.432 3.442 0.022 1 0 "[ . 1 . 2]" 1
123 1 19 GLU QB 1 20 HIS H . . 3.320 3.021 3.017 3.046 . 0 0 "[ . 1 . 2]" 1
124 1 19 GLU HB2 1 20 HIS H . . 3.840 3.642 3.640 3.644 . 0 0 "[ . 1 . 2]" 1
125 1 19 GLU HB3 1 20 HIS H . . 3.840 3.226 3.221 3.265 . 0 0 "[ . 1 . 2]" 1
126 1 20 HIS H 1 20 HIS QB . . 2.570 2.211 2.058 2.536 . 0 0 "[ . 1 . 2]" 1
127 1 20 HIS H 1 20 HIS HD2 . . 4.980 4.159 3.198 4.963 . 0 0 "[ . 1 . 2]" 1
128 1 20 HIS HA 1 20 HIS QB . . 2.760 2.465 2.314 2.538 . 0 0 "[ . 1 . 2]" 1
129 1 20 HIS QB 1 20 HIS HD2 . . 3.360 2.676 2.624 2.898 . 0 0 "[ . 1 . 2]" 1
130 1 20 HIS QB 1 21 PHE H . . 3.450 2.670 2.354 2.942 . 0 0 "[ . 1 . 2]" 1
131 1 20 HIS QB 1 21 PHE QD . . 3.920 3.235 2.298 3.948 0.028 20 0 "[ . 1 . 2]" 1
132 1 21 PHE H 1 21 PHE QB . . 2.710 2.225 2.070 2.718 0.008 20 0 "[ . 1 . 2]" 1
133 1 21 PHE HA 1 21 PHE QD . . 3.230 2.934 2.223 3.327 0.097 20 0 "[ . 1 . 2]" 1
stop_
save_
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