NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
488173 |
2l4g   |
17240 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l4g
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 124
_Distance_constraint_stats_list.Viol_count 390
_Distance_constraint_stats_list.Viol_total 789.724
_Distance_constraint_stats_list.Viol_max 1.421
_Distance_constraint_stats_list.Viol_rms 0.0697
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0159
_Distance_constraint_stats_list.Viol_average_violations_only 0.1012
_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 0.291 0.009 11 0 "[ . 1 . 2]"
1 2 LEU 5.361 0.177 3 0 "[ . 1 . 2]"
1 3 PHE 7.991 0.177 3 0 "[ . 1 . 2]"
1 4 GLY 3.012 0.152 14 0 "[ . 1 . 2]"
1 5 ALA 0.402 0.021 16 0 "[ . 1 . 2]"
1 6 ILE 2.201 0.071 15 0 "[ . 1 . 2]"
1 7 ALA 0.010 0.003 15 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PHE 15.168 1.421 15 6 "[ . * 1 * -+* *]"
1 10 ILE 2.934 0.094 12 0 "[ . 1 . 2]"
1 11 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ASN 13.301 0.356 17 0 "[ . 1 . 2]"
1 13 ALA 7.282 0.317 10 0 "[ . 1 . 2]"
1 14 TRP 11.862 1.421 15 6 "[ . * 1 * -+* *]"
1 15 GLU 1.640 0.056 17 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 MET 0.663 0.066 19 0 "[ . 1 . 2]"
1 18 ILE 0.663 0.066 19 0 "[ . 1 . 2]"
1 19 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLY 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 1 GLY H1 1 3 PHE H . . 4.070 3.669 2.893 4.057 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY HA2 1 3 PHE H . . 4.760 4.768 4.767 4.769 0.009 11 0 "[ . 1 . 2]" 1
3 1 1 GLY HA3 1 2 LEU H . . 3.050 3.057 3.056 3.058 0.008 10 0 "[ . 1 . 2]" 1
4 1 2 LEU H 1 2 LEU HB3 . . 2.710 2.776 2.775 2.777 0.067 10 0 "[ . 1 . 2]" 1
5 1 2 LEU H 1 2 LEU MD1 . . 5.600 3.711 3.622 3.831 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU H 1 3 PHE H . . 3.450 2.542 2.539 2.546 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU HA 1 2 LEU MD1 . . 3.580 2.391 1.990 2.802 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU HA 1 2 LEU MD2 . . 4.420 3.777 3.660 3.821 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU HA 1 3 PHE H . . 3.450 3.625 3.624 3.627 0.177 3 0 "[ . 1 . 2]" 1
10 1 2 LEU HA 1 4 GLY H . . 3.950 3.785 3.783 3.787 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU HA 1 5 ALA H . . 3.020 3.040 3.039 3.041 0.021 16 0 "[ . 1 . 2]" 1
12 1 2 LEU HA 1 5 ALA MB . . 3.430 2.385 2.230 2.538 . 0 0 "[ . 1 . 2]" 1
13 1 2 LEU HB3 1 2 LEU MD2 . . 3.430 2.165 2.012 2.342 . 0 0 "[ . 1 . 2]" 1
14 1 2 LEU HB3 1 3 PHE H . . 2.900 2.552 2.549 2.555 . 0 0 "[ . 1 . 2]" 1
15 1 2 LEU HB3 1 3 PHE QD . . 7.620 4.717 4.468 5.394 . 0 0 "[ . 1 . 2]" 1
16 1 2 LEU MD1 1 3 PHE H . . 6.470 4.817 4.650 4.906 . 0 0 "[ . 1 . 2]" 1
17 1 2 LEU MD2 1 3 PHE H . . 5.500 4.246 4.016 4.526 . 0 0 "[ . 1 . 2]" 1
18 1 3 PHE H 1 3 PHE HB3 . . 2.830 2.883 2.882 2.885 0.055 4 0 "[ . 1 . 2]" 1
19 1 3 PHE H 1 4 GLY H . . 2.900 2.743 2.741 2.744 . 0 0 "[ . 1 . 2]" 1
20 1 3 PHE HA 1 4 GLY H . . 3.360 3.511 3.509 3.512 0.152 14 0 "[ . 1 . 2]" 1
21 1 3 PHE HA 1 6 ILE H . . 3.450 3.463 3.461 3.464 0.014 16 0 "[ . 1 . 2]" 1
22 1 3 PHE HA 1 6 ILE MD . . 3.990 2.198 2.087 2.266 . 0 0 "[ . 1 . 2]" 1
23 1 3 PHE HA 1 6 ILE MG . . 5.070 4.325 4.308 4.339 . 0 0 "[ . 1 . 2]" 1
24 1 3 PHE HB3 1 4 GLY H . . 3.520 3.069 3.067 3.072 . 0 0 "[ . 1 . 2]" 1
25 1 3 PHE QD 1 4 GLY H . . 7.620 4.615 4.486 4.724 . 0 0 "[ . 1 . 2]" 1
26 1 3 PHE QD 1 6 ILE HA . . 7.620 6.656 5.768 7.070 . 0 0 "[ . 1 . 2]" 1
27 1 3 PHE QD 1 6 ILE HB . . 7.620 4.556 3.239 5.095 . 0 0 "[ . 1 . 2]" 1
28 1 3 PHE QD 1 6 ILE MD . . 6.940 2.714 2.032 3.402 . 0 0 "[ . 1 . 2]" 1
29 1 3 PHE QD 1 6 ILE MG . . 7.530 4.784 3.820 5.172 . 0 0 "[ . 1 . 2]" 1
30 1 3 PHE QD 1 7 ALA MB . . 7.840 6.403 5.824 6.884 . 0 0 "[ . 1 . 2]" 1
31 1 4 GLY QA 1 7 ALA MB . . 5.510 3.784 3.699 3.839 . 0 0 "[ . 1 . 2]" 1
32 1 5 ALA H 1 5 ALA MB . . 3.430 2.115 2.004 2.219 . 0 0 "[ . 1 . 2]" 1
33 1 5 ALA HA 1 7 ALA H . . 3.950 3.947 3.920 3.953 0.003 15 0 "[ . 1 . 2]" 1
34 1 6 ILE H 1 6 ILE HB . . 2.520 2.547 2.545 2.548 0.028 18 0 "[ . 1 . 2]" 1
35 1 6 ILE H 1 6 ILE MD . . 4.110 3.624 3.621 3.625 . 0 0 "[ . 1 . 2]" 1
36 1 6 ILE H 1 6 ILE HG13 . . 3.520 1.940 1.938 1.942 . 0 0 "[ . 1 . 2]" 1
37 1 6 ILE HA 1 6 ILE MD . . 4.450 3.692 3.686 3.697 . 0 0 "[ . 1 . 2]" 1
38 1 6 ILE HA 1 6 ILE HG13 . . 3.170 3.240 3.239 3.241 0.071 15 0 "[ . 1 . 2]" 1
39 1 6 ILE HA 1 6 ILE MG . . 3.490 2.449 2.421 2.467 . 0 0 "[ . 1 . 2]" 1
40 1 6 ILE HA 1 9 PHE H . . 3.760 2.973 2.967 2.976 . 0 0 "[ . 1 . 2]" 1
41 1 6 ILE HB 1 6 ILE MD . . 3.430 2.473 2.447 2.526 . 0 0 "[ . 1 . 2]" 1
42 1 6 ILE HB 1 7 ALA H . . 2.800 2.679 2.676 2.698 . 0 0 "[ . 1 . 2]" 1
43 1 6 ILE HG13 1 7 ALA H . . 5.500 4.222 4.220 4.227 . 0 0 "[ . 1 . 2]" 1
44 1 7 ALA H 1 7 ALA MB . . 3.430 2.085 1.946 2.167 . 0 0 "[ . 1 . 2]" 1
45 1 7 ALA HA 1 10 ILE MD . . 4.020 2.329 2.308 2.341 . 0 0 "[ . 1 . 2]" 1
46 1 7 ALA HA 1 10 ILE HG13 . . 4.630 2.000 1.998 2.001 . 0 0 "[ . 1 . 2]" 1
47 1 7 ALA HA 1 10 ILE MG . . 4.050 4.046 4.009 4.051 0.001 11 0 "[ . 1 . 2]" 1
48 1 7 ALA MB 1 8 GLY H . . 3.490 2.619 2.554 2.717 . 0 0 "[ . 1 . 2]" 1
49 1 7 ALA MB 1 9 PHE H . . 6.400 4.381 4.373 4.397 . 0 0 "[ . 1 . 2]" 1
50 1 8 GLY H 1 9 PHE H . . 2.800 2.606 2.604 2.609 . 0 0 "[ . 1 . 2]" 1
51 1 9 PHE H 1 10 ILE H . . 2.800 2.430 2.427 2.431 . 0 0 "[ . 1 . 2]" 1
52 1 9 PHE H 1 10 ILE MD . . 6.530 5.135 5.130 5.143 . 0 0 "[ . 1 . 2]" 1
53 1 9 PHE H 1 10 ILE MG . . 6.530 5.680 5.677 5.681 . 0 0 "[ . 1 . 2]" 1
54 1 9 PHE H 1 13 ALA MB . . 5.600 5.248 5.169 5.305 . 0 0 "[ . 1 . 2]" 1
55 1 9 PHE HA 1 12 ASN H . . 3.140 3.489 3.487 3.496 0.356 17 0 "[ . 1 . 2]" 1
56 1 9 PHE QR 1 13 ALA MB . . 8.050 2.711 2.172 3.750 . 0 0 "[ . 1 . 2]" 1
57 1 9 PHE QD 1 10 ILE H . . 7.620 4.560 4.296 4.729 . 0 0 "[ . 1 . 2]" 1
58 1 9 PHE QD 1 10 ILE HA . . 7.440 4.610 3.921 5.579 . 0 0 "[ . 1 . 2]" 1
59 1 9 PHE QD 1 10 ILE HB . . 7.620 6.456 6.096 6.782 . 0 0 "[ . 1 . 2]" 1
60 1 9 PHE QD 1 10 ILE MD . . 7.470 6.197 5.521 6.588 . 0 0 "[ . 1 . 2]" 1
61 1 9 PHE QD 1 10 ILE HG13 . . 7.620 5.538 4.863 5.815 . 0 0 "[ . 1 . 2]" 1
62 1 9 PHE QD 1 10 ILE MG . . 7.380 6.050 5.600 6.714 . 0 0 "[ . 1 . 2]" 1
63 1 9 PHE QD 1 14 TRP HA . . 7.620 8.002 7.254 9.041 1.421 15 6 "[ . * 1 * -+* *]" 1
64 1 9 PHE QE 1 10 ILE MD . . 8.650 7.927 7.062 8.379 . 0 0 "[ . 1 . 2]" 1
65 1 9 PHE QE 1 10 ILE MG . . 8.650 7.638 6.754 8.525 . 0 0 "[ . 1 . 2]" 1
66 1 10 ILE H 1 10 ILE HB . . 2.680 2.444 2.440 2.445 . 0 0 "[ . 1 . 2]" 1
67 1 10 ILE H 1 10 ILE MD . . 4.640 3.691 3.689 3.697 . 0 0 "[ . 1 . 2]" 1
68 1 10 ILE H 1 13 ALA MB . . 4.640 4.041 3.904 4.112 . 0 0 "[ . 1 . 2]" 1
69 1 10 ILE HA 1 10 ILE MD . . 4.170 3.671 3.668 3.675 . 0 0 "[ . 1 . 2]" 1
70 1 10 ILE HA 1 10 ILE HG13 . . 3.140 3.233 3.230 3.234 0.094 12 0 "[ . 1 . 2]" 1
71 1 10 ILE HA 1 10 ILE MG . . 3.580 2.424 2.416 2.433 . 0 0 "[ . 1 . 2]" 1
72 1 10 ILE HA 1 13 ALA H . . 3.330 2.764 2.757 2.765 . 0 0 "[ . 1 . 2]" 1
73 1 10 ILE HA 1 13 ALA MB . . 3.770 2.186 2.033 2.310 . 0 0 "[ . 1 . 2]" 1
74 1 10 ILE HA 1 14 TRP H . . 4.320 3.244 3.209 3.248 . 0 0 "[ . 1 . 2]" 1
75 1 10 ILE HA 1 14 TRP HE3 . . 5.500 5.554 5.549 5.556 0.056 14 0 "[ . 1 . 2]" 1
76 1 10 ILE MG 1 11 GLU H . . 4.480 3.779 3.772 3.798 . 0 0 "[ . 1 . 2]" 1
77 1 10 ILE MG 1 14 TRP HE3 . . 5.320 2.542 2.526 2.547 . 0 0 "[ . 1 . 2]" 1
78 1 11 GLU H 1 11 GLU HG3 . . 4.760 3.137 2.176 4.111 . 0 0 "[ . 1 . 2]" 1
79 1 11 GLU H 1 12 ASN H . . 2.710 2.657 2.655 2.659 . 0 0 "[ . 1 . 2]" 1
80 1 11 GLU HA 1 11 GLU HG3 . . 3.670 3.362 2.597 3.670 . 0 0 "[ . 1 . 2]" 1
81 1 12 ASN H 1 12 ASN HD21 . . 5.500 3.892 1.945 5.095 . 0 0 "[ . 1 . 2]" 1
82 1 12 ASN H 1 12 ASN HD22 . . 5.500 4.836 3.630 5.479 . 0 0 "[ . 1 . 2]" 1
83 1 12 ASN H 1 13 ALA MB . . 4.980 3.572 3.513 3.659 . 0 0 "[ . 1 . 2]" 1
84 1 12 ASN HA 1 13 ALA H . . 3.270 3.586 3.580 3.587 0.317 10 0 "[ . 1 . 2]" 1
85 1 13 ALA H 1 14 TRP H . . 2.400 2.448 2.442 2.449 0.049 12 0 "[ . 1 . 2]" 1
86 1 13 ALA MB 1 14 TRP H . . 4.330 3.164 3.126 3.188 . 0 0 "[ . 1 . 2]" 1
87 1 13 ALA MB 1 14 TRP HD1 . . 6.530 5.683 5.664 5.711 . 0 0 "[ . 1 . 2]" 1
88 1 13 ALA MB 1 16 GLY H . . 5.630 5.114 5.056 5.200 . 0 0 "[ . 1 . 2]" 1
89 1 14 TRP H 1 14 TRP HD1 . . 5.070 4.851 4.850 4.852 . 0 0 "[ . 1 . 2]" 1
90 1 14 TRP H 1 15 GLU H . . 3.050 2.644 2.642 2.647 . 0 0 "[ . 1 . 2]" 1
91 1 14 TRP HA 1 14 TRP HD1 . . 4.880 2.163 2.160 2.164 . 0 0 "[ . 1 . 2]" 1
92 1 14 TRP HD1 1 15 GLU H . . 5.160 4.618 4.616 4.620 . 0 0 "[ . 1 . 2]" 1
93 1 14 TRP HD1 1 15 GLU HA . . 4.940 4.968 4.966 4.974 0.034 17 0 "[ . 1 . 2]" 1
94 1 14 TRP HD1 1 18 ILE HA . . 5.380 5.133 4.851 5.328 . 0 0 "[ . 1 . 2]" 1
95 1 14 TRP HD1 1 18 ILE MD . . 6.120 2.820 2.454 3.134 . 0 0 "[ . 1 . 2]" 1
96 1 14 TRP HD1 1 18 ILE MG . . 6.530 5.044 4.667 5.257 . 0 0 "[ . 1 . 2]" 1
97 1 14 TRP HE1 1 18 ILE MD . . 5.750 2.309 1.941 2.996 . 0 0 "[ . 1 . 2]" 1
98 1 14 TRP HE1 1 18 ILE MG . . 6.530 4.646 4.147 5.004 . 0 0 "[ . 1 . 2]" 1
99 1 14 TRP HE3 1 15 GLU HA . . 5.500 5.554 5.553 5.556 0.056 17 0 "[ . 1 . 2]" 1
100 1 14 TRP HE3 1 18 ILE MD . . 6.530 5.103 3.935 5.917 . 0 0 "[ . 1 . 2]" 1
101 1 14 TRP HZ2 1 18 ILE MD . . 6.030 3.649 3.327 3.932 . 0 0 "[ . 1 . 2]" 1
102 1 14 TRP HZ2 1 18 ILE MG . . 6.340 5.560 5.146 6.019 . 0 0 "[ . 1 . 2]" 1
103 1 15 GLU H 1 16 GLY H . . 3.080 2.979 2.952 3.019 . 0 0 "[ . 1 . 2]" 1
104 1 15 GLU HA 1 18 ILE H . . 3.790 3.532 3.307 3.663 . 0 0 "[ . 1 . 2]" 1
105 1 15 GLU HA 1 18 ILE HB . . 4.260 2.482 2.171 2.740 . 0 0 "[ . 1 . 2]" 1
106 1 15 GLU HA 1 18 ILE MD . . 5.190 3.504 1.939 4.583 . 0 0 "[ . 1 . 2]" 1
107 1 15 GLU HA 1 18 ILE HG13 . . 5.500 3.136 2.640 3.665 . 0 0 "[ . 1 . 2]" 1
108 1 15 GLU HA 1 18 ILE MG . . 5.570 3.745 3.406 3.950 . 0 0 "[ . 1 . 2]" 1
109 1 16 GLY H 1 18 ILE H . . 4.070 3.698 3.628 3.787 . 0 0 "[ . 1 . 2]" 1
110 1 17 MET H 1 17 MET HG3 . . 4.510 3.479 2.410 4.429 . 0 0 "[ . 1 . 2]" 1
111 1 17 MET H 1 18 ILE H . . 3.050 2.652 2.571 2.668 . 0 0 "[ . 1 . 2]" 1
112 1 17 MET HA 1 17 MET HG3 . . 4.170 3.187 2.255 3.686 . 0 0 "[ . 1 . 2]" 1
113 1 17 MET HA 1 18 ILE H . . 3.360 3.393 3.390 3.426 0.066 19 0 "[ . 1 . 2]" 1
114 1 17 MET HA 1 19 ASP H . . 4.760 4.189 4.056 4.451 . 0 0 "[ . 1 . 2]" 1
115 1 18 ILE H 1 18 ILE HB . . 2.900 2.391 2.285 2.479 . 0 0 "[ . 1 . 2]" 1
116 1 18 ILE H 1 18 ILE MD . . 5.540 3.815 3.450 4.039 . 0 0 "[ . 1 . 2]" 1
117 1 18 ILE H 1 18 ILE HG13 . . 3.520 3.104 2.473 3.519 . 0 0 "[ . 1 . 2]" 1
118 1 18 ILE H 1 18 ILE MG . . 4.360 3.728 3.650 3.773 . 0 0 "[ . 1 . 2]" 1
119 1 18 ILE H 1 19 ASP H . . 2.990 2.146 2.064 2.218 . 0 0 "[ . 1 . 2]" 1
120 1 18 ILE HA 1 18 ILE MD . . 4.300 2.976 2.252 3.864 . 0 0 "[ . 1 . 2]" 1
121 1 18 ILE HB 1 19 ASP H . . 3.050 2.986 2.787 3.050 . 0 0 "[ . 1 . 2]" 1
122 1 18 ILE MD 1 19 ASP H . . 6.530 4.888 4.622 4.975 . 0 0 "[ . 1 . 2]" 1
123 1 18 ILE MG 1 19 ASP H . . 4.730 3.711 3.424 3.873 . 0 0 "[ . 1 . 2]" 1
124 1 19 ASP HA 1 20 GLY H . . 3.760 2.723 2.280 3.651 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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