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 |
|
|
591268 |
2myz   |
25465 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2myz
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 123
_Distance_constraint_stats_list.Viol_count 312
_Distance_constraint_stats_list.Viol_total 634.798
_Distance_constraint_stats_list.Viol_max 0.873
_Distance_constraint_stats_list.Viol_rms 0.0763
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0143
_Distance_constraint_stats_list.Viol_average_violations_only 0.1071
_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 GLU 0.536 0.387 19 0 "[ . 1 . ]"
1 3 CGU 0.000 0.000 . 0 "[ . 1 . ]"
1 4 CGU 0.008 0.008 11 0 "[ . 1 . ]"
1 5 LEU 1.743 0.387 19 0 "[ . 1 . ]"
1 6 ALA 8.275 0.234 13 0 "[ . 1 . ]"
1 7 CGU 14.842 0.873 4 19 [***+-**************]
1 8 ASN 23.266 0.873 4 19 [***+-**************]
1 9 GLN 0.862 0.069 4 0 "[ . 1 . ]"
1 10 CGU 5.602 0.206 12 0 "[ . 1 . ]"
1 11 PHE 6.486 0.206 12 0 "[ . 1 . ]"
1 12 ALA 0.188 0.030 11 0 "[ . 1 . ]"
1 13 ARG 0.593 0.116 11 0 "[ . 1 . ]"
1 14 CGU 0.316 0.036 18 0 "[ . 1 . ]"
1 15 LEU 1.054 0.203 7 0 "[ . 1 . ]"
1 16 ALA 0.296 0.036 18 0 "[ . 1 . ]"
1 17 ASN 0.067 0.025 12 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 GLU HA 1 2 GLU QB 2.500 . 3.000 2.324 2.199 2.424 . 0 0 "[ . 1 . ]" 1
2 1 2 GLU HA 1 5 LEU H 3.500 3.000 4.000 3.430 3.069 3.921 . 0 0 "[ . 1 . ]" 1
3 1 2 GLU HA 1 5 LEU HB3 3.500 . 4.000 3.291 2.776 3.843 . 0 0 "[ . 1 . ]" 1
4 1 2 GLU HA 1 5 LEU MD1 3.500 3.000 5.000 3.269 2.613 4.004 0.387 19 0 "[ . 1 . ]" 1
5 1 3 CGU HA 1 3 CGU HB2 4.000 . 5.700 3.035 3.030 3.038 . 0 0 "[ . 1 . ]" 1
6 1 3 CGU HA 1 3 CGU HG 4.000 . 5.700 3.060 2.479 3.245 . 0 0 "[ . 1 . ]" 1
7 1 3 CGU HA 1 6 ALA H 3.500 3.000 4.000 3.564 3.305 3.882 . 0 0 "[ . 1 . ]" 1
8 1 3 CGU HA 1 6 ALA MB 3.500 . 5.000 3.129 2.491 3.808 . 0 0 "[ . 1 . ]" 1
9 1 3 CGU HB2 1 3 CGU HG 3.500 . 4.000 2.507 2.437 3.024 . 0 0 "[ . 1 . ]" 1
10 1 3 CGU HG 1 4 CGU HA 4.000 . 5.700 3.448 3.186 4.503 . 0 0 "[ . 1 . ]" 1
11 1 3 CGU HG 1 7 CGU HG 3.500 . 4.000 2.911 2.444 3.559 . 0 0 "[ . 1 . ]" 1
12 1 4 CGU HA 1 4 CGU HB2 3.500 . 4.000 3.030 3.018 3.035 . 0 0 "[ . 1 . ]" 1
13 1 4 CGU HA 1 4 CGU HG 2.500 . 3.000 2.622 2.326 3.008 0.008 11 0 "[ . 1 . ]" 1
14 1 4 CGU HA 1 5 LEU H 3.500 3.000 4.000 3.539 3.483 3.586 . 0 0 "[ . 1 . ]" 1
15 1 4 CGU HA 1 8 ASN H 4.400 3.900 4.900 4.443 4.036 4.900 . 0 0 "[ . 1 . ]" 1
16 1 4 CGU HB2 1 4 CGU HG 3.500 . 4.000 2.804 2.460 3.035 . 0 0 "[ . 1 . ]" 1
17 1 4 CGU HB2 1 5 LEU H 4.000 . 5.700 2.666 2.298 2.987 . 0 0 "[ . 1 . ]" 1
18 1 5 LEU H 1 5 LEU HA 2.500 . 3.000 2.827 2.789 2.874 . 0 0 "[ . 1 . ]" 1
19 1 5 LEU H 1 5 LEU HB2 3.500 . 4.000 2.174 2.163 2.191 . 0 0 "[ . 1 . ]" 1
20 1 5 LEU H 1 5 LEU HB3 2.500 . 3.000 3.011 2.997 3.023 0.023 8 0 "[ . 1 . ]" 1
21 1 5 LEU H 1 5 LEU HG 3.500 . 4.000 4.029 4.015 4.045 0.045 10 0 "[ . 1 . ]" 1
22 1 5 LEU HA 1 5 LEU MD2 3.500 . 5.000 2.410 2.214 2.706 . 0 0 "[ . 1 . ]" 1
23 1 5 LEU HA 1 5 LEU HG 3.500 . 4.000 2.284 2.183 2.338 . 0 0 "[ . 1 . ]" 1
24 1 5 LEU HB2 1 6 ALA H 3.500 . 4.000 3.610 3.509 3.748 . 0 0 "[ . 1 . ]" 1
25 1 5 LEU HB3 1 6 ALA H 3.500 . 4.000 2.818 2.546 3.032 . 0 0 "[ . 1 . ]" 1
26 1 5 LEU HB3 1 6 ALA HA 3.500 . 4.000 4.024 4.007 4.042 0.042 17 0 "[ . 1 . ]" 1
27 1 6 ALA H 1 6 ALA HA 2.500 . 3.000 2.932 2.926 2.940 . 0 0 "[ . 1 . ]" 1
28 1 6 ALA H 1 6 ALA MB 2.500 . 3.000 2.179 2.086 2.282 . 0 0 "[ . 1 . ]" 1
29 1 6 ALA H 1 8 ASN H 4.000 . 5.700 3.886 3.723 4.044 . 0 0 "[ . 1 . ]" 1
30 1 6 ALA HA 1 8 ASN H 4.400 3.900 4.900 3.688 3.666 3.709 0.234 13 0 "[ . 1 . ]" 1
31 1 6 ALA HA 1 8 ASN HB2 3.500 . 4.000 4.110 4.054 4.141 0.141 9 0 "[ . 1 . ]" 1
32 1 6 ALA HA 1 8 ASN HB3 3.500 . 4.000 4.024 3.992 4.071 0.071 11 0 "[ . 1 . ]" 1
33 1 6 ALA HA 1 8 ASN HD21 4.000 . 5.700 5.765 5.722 5.783 0.083 16 0 "[ . 1 . ]" 1
34 1 6 ALA HA 1 9 GLN H 3.500 3.000 4.000 3.527 3.347 3.628 . 0 0 "[ . 1 . ]" 1
35 1 7 CGU HA 1 7 CGU HB2 3.500 . 4.000 2.518 2.477 2.607 . 0 0 "[ . 1 . ]" 1
36 1 7 CGU HA 1 7 CGU HG 3.500 . 4.000 2.984 2.795 3.147 . 0 0 "[ . 1 . ]" 1
37 1 7 CGU HA 1 8 ASN H 3.400 2.900 3.900 3.464 3.451 3.485 . 0 0 "[ . 1 . ]" 1
38 1 7 CGU HA 1 11 PHE H 4.400 3.900 4.900 4.086 3.885 4.367 0.015 13 0 "[ . 1 . ]" 1
39 1 7 CGU HB2 1 7 CGU HG 3.500 . 4.000 3.034 3.032 3.036 . 0 0 "[ . 1 . ]" 1
40 1 7 CGU HB2 1 8 ASN H 2.500 . 3.000 3.780 3.653 3.873 0.873 4 19 [***+-**************] 1
41 1 7 CGU HG 1 8 ASN H 4.000 . 5.700 4.301 4.149 4.562 . 0 0 "[ . 1 . ]" 1
42 1 8 ASN H 1 8 ASN HA 2.500 . 3.000 2.744 2.738 2.749 . 0 0 "[ . 1 . ]" 1
43 1 8 ASN H 1 8 ASN HB2 3.500 . 4.000 2.111 2.056 2.132 . 0 0 "[ . 1 . ]" 1
44 1 8 ASN H 1 8 ASN HB3 2.500 . 3.000 3.005 2.981 3.051 0.051 11 0 "[ . 1 . ]" 1
45 1 8 ASN H 1 9 GLN H 2.500 . 3.000 3.020 2.969 3.069 0.069 4 0 "[ . 1 . ]" 1
46 1 8 ASN HA 1 8 ASN HB2 2.500 . 3.000 2.683 2.669 2.715 . 0 0 "[ . 1 . ]" 1
47 1 8 ASN HA 1 8 ASN HB3 2.500 . 3.000 2.987 2.971 2.994 . 0 0 "[ . 1 . ]" 1
48 1 8 ASN HB2 1 9 GLN H 4.000 . 5.700 3.378 3.239 3.450 . 0 0 "[ . 1 . ]" 1
49 1 8 ASN HB3 1 8 ASN HD21 3.500 . 4.000 2.410 2.230 3.024 . 0 0 "[ . 1 . ]" 1
50 1 8 ASN HB3 1 8 ASN HD22 4.000 . 5.700 3.577 3.500 3.839 . 0 0 "[ . 1 . ]" 1
51 1 8 ASN HB3 1 9 GLN H 3.500 . 4.000 2.321 2.158 2.434 . 0 0 "[ . 1 . ]" 1
52 1 9 GLN H 1 9 GLN HA 2.800 2.300 3.300 2.914 2.865 2.946 . 0 0 "[ . 1 . ]" 1
53 1 9 GLN H 1 9 GLN HB2 3.500 . 4.000 3.161 2.168 3.670 . 0 0 "[ . 1 . ]" 1
54 1 9 GLN H 1 9 GLN HB3 2.500 . 3.000 2.649 2.196 3.033 0.033 9 0 "[ . 1 . ]" 1
55 1 9 GLN H 1 9 GLN HG2 4.000 . 5.700 3.160 1.783 4.594 0.017 18 0 "[ . 1 . ]" 1
56 1 9 GLN H 1 9 GLN HG3 3.500 . 4.000 3.602 2.718 4.061 0.061 15 0 "[ . 1 . ]" 1
57 1 9 GLN HA 1 9 GLN HB3 2.500 . 3.000 2.707 2.423 2.998 . 0 0 "[ . 1 . ]" 1
58 1 9 GLN HA 1 9 GLN HG2 3.500 . 4.000 3.465 2.479 3.868 . 0 0 "[ . 1 . ]" 1
59 1 9 GLN HA 1 9 GLN HG3 4.000 . 5.700 3.274 2.218 3.764 . 0 0 "[ . 1 . ]" 1
60 1 9 GLN HA 1 12 ALA H 3.500 3.000 4.000 3.426 2.976 4.020 0.024 2 0 "[ . 1 . ]" 1
61 1 10 CGU HA 1 10 CGU HB2 3.500 . 4.000 3.018 2.959 3.031 . 0 0 "[ . 1 . ]" 1
62 1 10 CGU HA 1 11 PHE H 3.500 3.000 4.000 3.414 3.348 3.490 . 0 0 "[ . 1 . ]" 1
63 1 10 CGU HA 1 11 PHE HB2 3.500 . 5.500 5.641 5.606 5.686 0.186 7 0 "[ . 1 . ]" 1
64 1 10 CGU HA 1 11 PHE HB3 3.500 . 5.500 5.642 5.558 5.706 0.206 12 0 "[ . 1 . ]" 1
65 1 10 CGU HA 1 12 ALA H 4.400 . 6.400 4.127 3.439 4.785 . 0 0 "[ . 1 . ]" 1
66 1 10 CGU HA 1 13 ARG H 3.500 3.000 4.000 3.436 2.987 3.783 0.013 14 0 "[ . 1 . ]" 1
67 1 10 CGU HB2 1 10 CGU HG 2.500 . 3.000 2.674 2.422 3.035 0.035 16 0 "[ . 1 . ]" 1
68 1 10 CGU HB2 1 11 PHE H 3.500 . 4.000 2.982 2.754 3.174 . 0 0 "[ . 1 . ]" 1
69 1 10 CGU HG 1 11 PHE H 4.000 . 5.700 4.304 2.780 4.936 . 0 0 "[ . 1 . ]" 1
70 1 10 CGU HG 1 11 PHE HA 4.000 . 5.700 4.379 2.955 5.674 . 0 0 "[ . 1 . ]" 1
71 1 10 CGU HG 1 13 ARG H 4.000 . 5.700 4.968 3.921 5.623 . 0 0 "[ . 1 . ]" 1
72 1 11 PHE H 1 11 PHE HA 2.500 . 3.000 2.852 2.719 2.929 . 0 0 "[ . 1 . ]" 1
73 1 11 PHE H 1 11 PHE HB2 2.500 . 3.000 2.467 2.224 2.698 . 0 0 "[ . 1 . ]" 1
74 1 11 PHE H 1 11 PHE HB3 2.500 . 3.000 2.572 2.325 2.867 . 0 0 "[ . 1 . ]" 1
75 1 11 PHE H 1 11 PHE QD 4.000 . 5.700 4.107 3.958 4.181 . 0 0 "[ . 1 . ]" 1
76 1 11 PHE H 1 12 ALA H 2.500 . 3.000 2.649 2.361 3.030 0.030 11 0 "[ . 1 . ]" 1
77 1 11 PHE H 1 13 ARG H 4.400 3.900 4.900 4.140 3.878 4.906 0.022 12 0 "[ . 1 . ]" 1
78 1 11 PHE HA 1 11 PHE HB2 2.500 . 3.000 2.493 2.409 2.583 . 0 0 "[ . 1 . ]" 1
79 1 11 PHE HA 1 11 PHE QD 2.500 . 3.000 2.679 2.239 3.128 0.128 2 0 "[ . 1 . ]" 1
80 1 11 PHE HA 1 12 ALA H 3.400 2.900 3.900 3.541 3.497 3.578 . 0 0 "[ . 1 . ]" 1
81 1 11 PHE HA 1 14 CGU HB2 4.000 . 5.700 3.662 2.717 4.056 . 0 0 "[ . 1 . ]" 1
82 1 11 PHE HA 1 15 LEU H 4.400 3.900 4.900 4.774 3.906 4.943 0.043 7 0 "[ . 1 . ]" 1
83 1 11 PHE HB2 1 11 PHE QD 2.500 . 4.000 2.486 2.315 2.680 . 0 0 "[ . 1 . ]" 1
84 1 11 PHE HB2 1 12 ALA H 3.500 . 4.000 3.848 3.585 4.025 0.025 3 0 "[ . 1 . ]" 1
85 1 11 PHE HB3 1 11 PHE QD 2.500 . 3.000 2.425 2.308 2.591 . 0 0 "[ . 1 . ]" 1
86 1 11 PHE HB3 1 12 ALA H 2.500 . 3.000 2.635 2.175 2.908 . 0 0 "[ . 1 . ]" 1
87 1 11 PHE QD 1 12 ALA H 4.000 . 5.700 3.702 3.017 4.278 . 0 0 "[ . 1 . ]" 1
88 1 12 ALA H 1 12 ALA HA 2.500 . 3.000 2.884 2.779 2.930 . 0 0 "[ . 1 . ]" 1
89 1 12 ALA H 1 12 ALA MB 2.500 . 4.000 2.163 2.042 2.279 . 0 0 "[ . 1 . ]" 1
90 1 12 ALA H 1 13 ARG H 2.500 . 3.000 2.606 2.441 2.989 . 0 0 "[ . 1 . ]" 1
91 1 13 ARG H 1 13 ARG HA 2.500 . 3.000 2.938 2.906 2.945 . 0 0 "[ . 1 . ]" 1
92 1 13 ARG H 1 13 ARG QB 2.500 . 4.000 2.320 2.161 2.539 . 0 0 "[ . 1 . ]" 1
93 1 13 ARG H 1 13 ARG QG 4.000 . 5.700 3.309 2.072 4.077 . 0 0 "[ . 1 . ]" 1
94 1 13 ARG HA 1 13 ARG QB 2.500 . 4.000 2.409 2.330 2.545 . 0 0 "[ . 1 . ]" 1
95 1 13 ARG HA 1 13 ARG QG 3.500 . 5.000 2.470 2.242 2.853 . 0 0 "[ . 1 . ]" 1
96 1 13 ARG HA 1 15 LEU HG 2.500 . 3.000 3.028 2.979 3.116 0.116 11 0 "[ . 1 . ]" 1
97 1 13 ARG HA 1 16 ALA H 3.500 3.000 4.000 3.362 3.189 3.482 . 0 0 "[ . 1 . ]" 1
98 1 13 ARG QB 1 13 ARG HD2 3.500 . 5.000 2.455 2.219 3.344 . 0 0 "[ . 1 . ]" 1
99 1 13 ARG QB 1 14 CGU HG 4.000 . 5.700 4.664 4.427 5.438 . 0 0 "[ . 1 . ]" 1
100 1 13 ARG HD2 1 16 ALA MB 3.500 . 5.500 4.103 2.791 4.596 . 0 0 "[ . 1 . ]" 1
101 1 13 ARG HD3 1 16 ALA MB 3.500 . 5.500 3.958 2.257 4.581 . 0 0 "[ . 1 . ]" 1
102 1 14 CGU HA 1 14 CGU HB2 2.500 . 3.000 2.785 2.709 2.807 . 0 0 "[ . 1 . ]" 1
103 1 14 CGU HA 1 15 LEU H 3.400 2.900 3.900 3.554 3.509 3.577 . 0 0 "[ . 1 . ]" 1
104 1 14 CGU HA 1 16 ALA H 4.400 3.900 4.900 3.886 3.864 3.921 0.036 18 0 "[ . 1 . ]" 1
105 1 14 CGU HA 1 16 ALA MB 3.500 . 5.000 3.953 3.833 4.030 . 0 0 "[ . 1 . ]" 1
106 1 14 CGU HA 1 17 ASN H 3.500 3.000 4.000 3.743 3.447 4.016 0.016 13 0 "[ . 1 . ]" 1
107 1 14 CGU HB2 1 15 LEU H 3.500 . 4.000 3.025 2.870 3.326 . 0 0 "[ . 1 . ]" 1
108 1 15 LEU H 1 15 LEU QB 2.500 . 4.000 2.479 2.371 2.964 . 0 0 "[ . 1 . ]" 1
109 1 15 LEU H 1 15 LEU MD1 4.000 . 5.700 3.691 3.375 3.818 . 0 0 "[ . 1 . ]" 1
110 1 15 LEU H 1 15 LEU MD2 4.000 . 5.700 3.010 1.597 3.296 0.203 7 0 "[ . 1 . ]" 1
111 1 15 LEU H 1 15 LEU HG 2.500 . 3.000 2.208 1.788 2.409 0.012 17 0 "[ . 1 . ]" 1
112 1 15 LEU H 1 16 ALA H 2.500 . 3.000 2.786 2.720 2.838 . 0 0 "[ . 1 . ]" 1
113 1 15 LEU H 1 17 ASN H 4.000 3.500 4.500 4.385 4.228 4.525 0.025 12 0 "[ . 1 . ]" 1
114 1 15 LEU HA 1 15 LEU MD1 3.500 . 5.500 3.529 3.414 4.122 . 0 0 "[ . 1 . ]" 1
115 1 15 LEU QB 1 16 ALA H 3.500 . 5.000 3.445 3.036 3.520 . 0 0 "[ . 1 . ]" 1
116 1 16 ALA H 1 16 ALA HA 2.500 . 3.000 2.774 2.763 2.789 . 0 0 "[ . 1 . ]" 1
117 1 16 ALA H 1 16 ALA MB 2.500 . 4.000 2.217 2.133 2.268 . 0 0 "[ . 1 . ]" 1
118 1 16 ALA H 1 17 ASN H 2.500 . 3.000 2.865 2.823 2.918 . 0 0 "[ . 1 . ]" 1
119 1 16 ALA HA 1 17 ASN H 3.500 3.000 4.000 3.509 3.405 3.563 . 0 0 "[ . 1 . ]" 1
120 1 16 ALA MB 1 17 ASN H 3.500 . 5.000 2.712 2.416 3.049 . 0 0 "[ . 1 . ]" 1
121 1 17 ASN H 1 17 ASN HA 2.500 . 3.000 2.839 2.367 2.994 . 0 0 "[ . 1 . ]" 1
122 1 17 ASN H 1 17 ASN HB2 2.500 . 3.000 2.705 2.508 2.995 . 0 0 "[ . 1 . ]" 1
123 1 17 ASN H 1 17 ASN HB3 3.500 . 4.000 3.160 2.468 3.970 . 0 0 "[ . 1 . ]" 1
stop_
save_
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