NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
523625 |
2ljc   |
17929 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ljc
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 67
_Distance_constraint_stats_list.Viol_count 249
_Distance_constraint_stats_list.Viol_total 334.009
_Distance_constraint_stats_list.Viol_max 0.622
_Distance_constraint_stats_list.Viol_rms 0.0547
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0222
_Distance_constraint_stats_list.Viol_average_violations_only 0.0894
_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 7 ASP 2.548 0.258 1 0 "[ . 1 .]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 9 LEU 5.362 0.622 10 2 "[ . - + .]"
1 10 VAL 2.719 0.622 10 2 "[ . - + .]"
1 11 VAL 0.338 0.070 15 0 "[ . 1 .]"
1 12 ALA 2.160 0.361 6 0 "[ . 1 .]"
1 13 ALA 2.836 0.221 8 0 "[ . 1 .]"
1 14 SER 1.637 0.123 2 0 "[ . 1 .]"
1 15 ILE 2.351 0.361 6 0 "[ . 1 .]"
1 16 ILE 0.456 0.085 4 0 "[ . 1 .]"
1 18 ILE 0.026 0.013 15 0 "[ . 1 .]"
1 19 LEU 0.024 0.013 15 0 "[ . 1 .]"
1 20 HIS 0.213 0.085 4 0 "[ . 1 .]"
1 22 ILE 0.315 0.057 3 0 "[ . 1 .]"
1 23 ALA 2.345 0.151 14 0 "[ . 1 .]"
1 24 TRP 5.597 0.218 6 0 "[ . 1 .]"
1 25 THR 4.498 0.218 6 0 "[ . 1 .]"
1 26 ILE 1.540 0.151 14 0 "[ . 1 .]"
1 27 GLY 0.301 0.075 7 0 "[ . 1 .]"
1 28 HIS 1.854 0.180 6 0 "[ . 1 .]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 30 ASN 1.823 0.129 10 0 "[ . 1 .]"
1 31 GLN 1.522 0.129 10 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 7 ASP H 1 9 LEU H 4.300 4.000 4.600 4.770 4.649 4.858 0.258 1 0 "[ . 1 .]" 1
2 1 9 LEU H 1 10 VAL H 2.700 2.500 3.000 2.681 2.498 2.774 0.002 3 0 "[ . 1 .]" 1
3 1 9 LEU HA 1 10 VAL H 3.600 3.300 3.900 3.510 3.462 3.546 . 0 0 "[ . 1 .]" 1
4 1 10 VAL H 1 10 VAL HA 2.800 2.500 3.100 2.836 2.789 2.852 . 0 0 "[ . 1 .]" 1
5 1 10 VAL H 1 10 VAL HB 2.300 . 2.600 2.573 2.467 2.775 0.175 10 0 "[ . 1 .]" 1
6 1 10 VAL H 1 11 VAL H 2.800 2.600 3.100 2.650 2.607 2.765 . 0 0 "[ . 1 .]" 1
7 1 9 LEU QB 1 10 VAL MG2 3.000 2.700 3.300 3.178 2.804 3.922 0.622 10 2 "[ . - + .]" 1
8 1 8 PRO HA 1 11 VAL H 3.500 3.200 3.800 3.413 3.259 3.684 . 0 0 "[ . 1 .]" 1
9 1 11 VAL H 1 11 VAL HA 2.800 2.500 3.100 2.862 2.841 2.878 . 0 0 "[ . 1 .]" 1
10 1 11 VAL H 1 11 VAL HB 2.300 . 2.600 2.368 2.249 2.599 . 0 0 "[ . 1 .]" 1
11 1 11 VAL H 1 12 ALA H 2.700 2.500 3.000 2.593 2.467 2.695 0.033 7 0 "[ . 1 .]" 1
12 1 9 LEU HA 1 12 ALA H 3.500 3.200 3.800 3.537 3.208 3.804 0.004 15 0 "[ . 1 .]" 1
13 1 11 VAL HA 1 12 ALA H 3.600 3.300 3.900 3.527 3.477 3.567 . 0 0 "[ . 1 .]" 1
14 1 12 ALA H 1 12 ALA HA 2.800 2.500 3.100 2.797 2.772 2.833 . 0 0 "[ . 1 .]" 1
15 1 12 ALA H 1 13 ALA H 2.800 2.500 3.100 2.923 2.679 3.007 . 0 0 "[ . 1 .]" 1
16 1 9 LEU HA 1 13 ALA H 4.200 3.900 4.500 4.578 4.084 4.721 0.221 8 0 "[ . 1 .]" 1
17 1 13 ALA H 1 13 ALA HA 2.800 2.500 3.100 2.822 2.789 2.881 . 0 0 "[ . 1 .]" 1
18 1 13 ALA H 1 14 SER H 2.800 2.500 3.000 2.644 2.490 2.710 0.010 5 0 "[ . 1 .]" 1
19 1 10 VAL HA 1 13 ALA MB 3.500 3.200 3.800 3.802 3.141 3.941 0.141 12 0 "[ . 1 .]" 1
20 1 11 VAL HA 1 14 SER H 3.500 3.200 3.800 3.760 3.516 3.870 0.070 15 0 "[ . 1 .]" 1
21 1 14 SER H 1 14 SER HA 2.800 2.500 3.100 2.778 2.752 2.826 . 0 0 "[ . 1 .]" 1
22 1 14 SER H 1 14 SER HB3 2.200 . 2.500 2.581 2.508 2.623 0.123 2 0 "[ . 1 .]" 1
23 1 14 SER H 1 14 SER HB2 2.200 . 2.500 2.474 2.401 2.556 0.056 3 0 "[ . 1 .]" 1
24 1 14 SER H 1 15 ILE H 2.900 2.600 3.100 2.862 2.586 2.939 0.014 15 0 "[ . 1 .]" 1
25 1 12 ALA HA 1 15 ILE H 3.600 3.300 3.900 3.528 3.325 3.728 . 0 0 "[ . 1 .]" 1
26 1 14 SER HA 1 15 ILE H 3.500 3.200 3.800 3.532 3.478 3.552 . 0 0 "[ . 1 .]" 1
27 1 15 ILE H 1 15 ILE HA 2.800 2.500 3.100 2.746 2.733 2.766 . 0 0 "[ . 1 .]" 1
28 1 15 ILE H 1 16 ILE H 2.800 2.500 3.000 3.013 2.971 3.054 0.054 5 0 "[ . 1 .]" 1
29 1 12 ALA HA 1 15 ILE MG 3.300 2.800 3.800 3.939 3.832 4.161 0.361 6 0 "[ . 1 .]" 1
30 1 16 ILE MG 1 20 HIS HD2 4.000 3.500 4.500 4.223 3.542 4.585 0.085 4 0 "[ . 1 .]" 1
31 1 15 ILE HA 1 18 ILE H 3.800 3.500 4.100 3.776 3.547 4.103 0.003 5 0 "[ . 1 .]" 1
32 1 18 ILE H 1 18 ILE HA 2.800 2.500 3.100 2.858 2.844 2.866 . 0 0 "[ . 1 .]" 1
33 1 18 ILE H 1 19 LEU H 2.700 2.500 3.000 2.523 2.487 2.610 0.013 15 0 "[ . 1 .]" 1
34 1 18 ILE HA 1 19 LEU H 3.400 3.100 3.700 3.471 3.444 3.507 . 0 0 "[ . 1 .]" 1
35 1 19 LEU H 1 20 HIS H 2.800 2.500 3.100 2.702 2.605 2.812 . 0 0 "[ . 1 .]" 1
36 1 20 HIS H 1 20 HIS QB 2.300 . 2.600 2.345 2.173 2.491 . 0 0 "[ . 1 .]" 1
37 1 22 ILE H 1 23 ALA H 2.800 2.500 3.100 2.686 2.643 2.726 . 0 0 "[ . 1 .]" 1
38 1 23 ALA H 1 24 TRP H 2.800 2.500 3.100 2.446 2.419 2.465 0.081 1 0 "[ . 1 .]" 1
39 1 24 TRP H 1 24 TRP HB3 2.300 . 2.600 2.646 2.613 2.679 0.079 3 0 "[ . 1 .]" 1
40 1 24 TRP H 1 24 TRP HB2 2.300 . 2.600 2.291 2.252 2.338 . 0 0 "[ . 1 .]" 1
41 1 24 TRP H 1 25 THR H 2.800 2.500 3.100 2.864 2.809 3.023 . 0 0 "[ . 1 .]" 1
42 1 24 TRP HA 1 24 TRP HD1 3.300 2.800 3.600 3.513 3.450 3.602 0.002 14 0 "[ . 1 .]" 1
43 1 24 TRP HD1 1 25 THR MG 4.000 3.500 4.500 4.606 4.557 4.636 0.136 1 0 "[ . 1 .]" 1
44 1 22 ILE HA 1 25 THR H 3.600 3.300 3.900 3.916 3.881 3.957 0.057 3 0 "[ . 1 .]" 1
45 1 24 TRP QB 1 25 THR H 2.200 . 2.500 2.260 2.233 2.368 . 0 0 "[ . 1 .]" 1
46 1 24 TRP HD1 1 25 THR H 3.000 2.500 3.300 3.467 3.402 3.518 0.218 6 0 "[ . 1 .]" 1
47 1 23 ALA HA 1 26 ILE H 3.500 3.200 3.800 3.900 3.844 3.951 0.151 14 0 "[ . 1 .]" 1
48 1 25 THR H 1 26 ILE H 2.800 2.500 3.100 3.016 2.950 3.071 . 0 0 "[ . 1 .]" 1
49 1 26 ILE H 1 26 ILE HA 2.800 2.500 3.100 2.838 2.824 2.858 . 0 0 "[ . 1 .]" 1
50 1 26 ILE H 1 27 GLY H 2.800 2.500 3.100 2.732 2.657 2.779 . 0 0 "[ . 1 .]" 1
51 1 23 ALA HA 1 26 ILE MD 3.200 2.700 3.700 2.815 2.681 3.524 0.019 2 0 "[ . 1 .]" 1
52 1 26 ILE HA 1 27 GLY H 3.600 3.300 3.900 3.542 3.508 3.566 . 0 0 "[ . 1 .]" 1
53 1 27 GLY H 1 28 HIS H 2.800 2.500 3.100 2.613 2.551 2.718 . 0 0 "[ . 1 .]" 1
54 1 25 THR HA 1 28 HIS H 3.800 3.500 4.100 3.593 3.451 3.769 0.049 13 0 "[ . 1 .]" 1
55 1 28 HIS H 1 28 HIS HB3 2.300 . 2.600 2.718 2.672 2.780 0.180 6 0 "[ . 1 .]" 1
56 1 28 HIS H 1 28 HIS HB2 2.300 . 2.600 2.375 2.298 2.436 . 0 0 "[ . 1 .]" 1
57 1 26 ILE HA 1 29 LEU H 3.800 3.500 4.100 3.900 3.674 4.065 . 0 0 "[ . 1 .]" 1
58 1 28 HIS HA 1 29 LEU H 3.500 3.200 3.800 3.463 3.440 3.480 . 0 0 "[ . 1 .]" 1
59 1 28 HIS H 1 29 LEU H 2.800 2.500 3.100 2.790 2.656 2.848 . 0 0 "[ . 1 .]" 1
60 1 29 LEU H 1 29 LEU HA 2.800 2.500 3.100 2.710 2.692 2.723 . 0 0 "[ . 1 .]" 1
61 1 29 LEU H 1 30 ASN H 2.800 2.500 3.100 2.965 2.908 3.056 . 0 0 "[ . 1 .]" 1
62 1 27 GLY HA2 1 30 ASN H 3.900 3.600 4.200 4.212 4.159 4.275 0.075 7 0 "[ . 1 .]" 1
63 1 28 HIS HA 1 30 ASN H 3.800 3.500 4.100 3.664 3.589 3.787 . 0 0 "[ . 1 .]" 1
64 1 29 LEU HA 1 30 ASN H 3.500 3.200 3.800 3.502 3.477 3.540 . 0 0 "[ . 1 .]" 1
65 1 30 ASN H 1 30 ASN HA 2.800 2.500 3.100 2.823 2.807 2.833 . 0 0 "[ . 1 .]" 1
66 1 30 ASN HA 1 31 GLN H 3.800 3.500 4.100 3.539 3.527 3.550 . 0 0 "[ . 1 .]" 1
67 1 30 ASN H 1 31 GLN H 3.200 2.900 3.500 2.799 2.771 2.838 0.129 10 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 48
_Distance_constraint_stats_list.Viol_count 417
_Distance_constraint_stats_list.Viol_total 718.233
_Distance_constraint_stats_list.Viol_max 0.434
_Distance_constraint_stats_list.Viol_rms 0.0913
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0665
_Distance_constraint_stats_list.Viol_average_violations_only 0.1148
_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 9 LEU 2.605 0.319 5 0 "[ . 1 .]"
1 10 VAL 1.769 0.270 10 0 "[ . 1 .]"
1 11 VAL 0.509 0.132 3 0 "[ . 1 .]"
1 16 ILE 2.938 0.235 11 0 "[ . 1 .]"
1 18 ILE 0.752 0.209 7 0 "[ . 1 .]"
1 19 LEU 0.651 0.103 4 0 "[ . 1 .]"
1 21 PHE 0.877 0.146 7 0 "[ . 1 .]"
1 23 ALA 4.041 0.356 8 0 "[ . 1 .]"
1 24 TRP 4.511 0.176 10 0 "[ . 1 .]"
1 26 ILE 0.360 0.064 11 0 "[ . 1 .]"
1 28 HIS 0.221 0.086 7 0 "[ . 1 .]"
1 29 LEU 3.924 0.434 7 0 "[ . 1 .]"
1 31 GLN 0.552 0.150 1 0 "[ . 1 .]"
2 9 LEU 3.680 0.314 10 0 "[ . 1 .]"
2 10 VAL 1.644 0.270 10 0 "[ . 1 .]"
2 11 VAL 2.605 0.319 5 0 "[ . 1 .]"
2 16 ILE 0.297 0.097 15 0 "[ . 1 .]"
2 18 ILE 2.890 0.235 11 0 "[ . 1 .]"
2 19 LEU 1.332 0.150 2 0 "[ . 1 .]"
2 21 PHE 0.698 0.103 4 0 "[ . 1 .]"
2 23 ALA 1.714 0.196 4 0 "[ . 1 .]"
2 24 TRP 5.439 0.356 8 0 "[ . 1 .]"
2 26 ILE 0.496 0.130 1 0 "[ . 1 .]"
2 28 HIS 0.360 0.064 11 0 "[ . 1 .]"
2 29 LEU 2.428 0.364 9 0 "[ . 1 .]"
2 31 GLN 3.924 0.434 7 0 "[ . 1 .]"
3 9 LEU 0.916 0.118 10 0 "[ . 1 .]"
3 10 VAL 1.819 0.187 6 0 "[ . 1 .]"
3 11 VAL 3.680 0.314 10 0 "[ . 1 .]"
3 16 ILE 0.917 0.114 2 0 "[ . 1 .]"
3 18 ILE 0.146 0.097 15 0 "[ . 1 .]"
3 19 LEU 0.900 0.130 1 0 "[ . 1 .]"
3 21 PHE 1.483 0.150 2 0 "[ . 1 .]"
3 23 ALA 3.399 0.285 5 0 "[ . 1 .]"
3 24 TRP 3.366 0.196 4 0 "[ . 1 .]"
3 26 ILE 0.165 0.088 11 0 "[ . 1 .]"
3 28 HIS 0.496 0.130 1 0 "[ . 1 .]"
3 29 LEU 4.458 0.420 8 0 "[ . 1 .]"
3 31 GLN 2.428 0.364 9 0 "[ . 1 .]"
4 9 LEU 0.509 0.132 3 0 "[ . 1 .]"
4 10 VAL 1.944 0.220 10 0 "[ . 1 .]"
4 11 VAL 0.916 0.118 10 0 "[ . 1 .]"
4 16 ILE 0.797 0.209 7 0 "[ . 1 .]"
4 18 ILE 0.851 0.114 2 0 "[ . 1 .]"
4 19 LEU 0.832 0.146 7 0 "[ . 1 .]"
4 21 PHE 0.965 0.130 1 0 "[ . 1 .]"
4 23 ALA 2.071 0.176 10 0 "[ . 1 .]"
4 24 TRP 6.094 0.285 5 0 "[ . 1 .]"
4 26 ILE 0.221 0.086 7 0 "[ . 1 .]"
4 28 HIS 0.165 0.088 11 0 "[ . 1 .]"
4 29 LEU 0.552 0.150 1 0 "[ . 1 .]"
4 31 GLN 4.458 0.420 8 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 10 VAL H 2 10 VAL MG1 2.500 . 3.000 2.860 2.563 3.270 0.270 10 0 "[ . 1 .]" 2
2 2 10 VAL H 3 10 VAL MG1 2.500 . 3.000 3.063 2.846 3.187 0.187 6 0 "[ . 1 .]" 2
3 3 10 VAL H 4 10 VAL MG1 2.500 . 3.000 2.943 2.640 3.136 0.136 2 0 "[ . 1 .]" 2
4 1 10 VAL MG1 4 10 VAL H 2.500 . 3.000 3.001 2.545 3.220 0.220 10 0 "[ . 1 .]" 2
5 1 11 VAL H 4 9 LEU QD 3.000 2.500 3.500 3.004 2.514 3.385 . 0 0 "[ . 1 .]" 2
6 3 9 LEU QD 4 11 VAL H 3.000 2.500 3.500 3.432 2.748 3.618 0.118 10 0 "[ . 1 .]" 2
7 2 9 LEU QD 3 11 VAL H 3.000 2.500 3.500 3.261 2.872 3.470 . 0 0 "[ . 1 .]" 2
8 1 9 LEU QD 2 11 VAL H 3.000 2.500 3.500 3.398 2.934 3.615 0.115 9 0 "[ . 1 .]" 2
9 1 11 VAL QG 4 9 LEU HG 3.000 2.500 3.500 3.392 2.981 3.632 0.132 3 0 "[ . 1 .]" 2
10 3 9 LEU HG 4 11 VAL QG 3.000 2.500 3.500 3.463 2.950 3.585 0.085 7 0 "[ . 1 .]" 2
11 2 9 LEU HG 3 11 VAL QG 3.000 2.500 3.500 3.745 3.620 3.814 0.314 10 0 "[ . 1 .]" 2
12 1 9 LEU HG 2 11 VAL QG 3.000 2.500 3.500 3.512 2.462 3.819 0.319 5 0 "[ . 1 .]" 2
13 1 16 ILE MD 2 18 ILE HA 3.500 3.000 4.000 3.163 2.949 3.964 0.051 7 0 "[ . 1 .]" 2
14 2 16 ILE MD 3 18 ILE HA 3.500 3.000 4.000 3.354 2.903 3.822 0.097 15 0 "[ . 1 .]" 2
15 3 16 ILE MD 4 18 ILE HA 3.500 3.000 4.000 3.780 3.421 3.975 . 0 0 "[ . 1 .]" 2
16 1 18 ILE HA 4 16 ILE MD 3.500 3.000 4.000 3.124 2.795 3.605 0.205 7 0 "[ . 1 .]" 2
17 1 16 ILE MD 2 21 PHE QB 4.000 3.500 4.500 4.156 3.553 4.548 0.048 1 0 "[ . 1 .]" 2
18 2 16 ILE MD 3 21 PHE QB 4.000 3.500 4.500 4.311 3.721 4.592 0.092 14 0 "[ . 1 .]" 2
19 3 16 ILE MD 4 21 PHE QB 4.000 3.500 4.500 3.947 3.464 4.419 0.036 1 0 "[ . 1 .]" 2
20 1 21 PHE QB 4 16 ILE MD 4.000 3.500 4.500 4.182 3.692 4.545 0.045 14 0 "[ . 1 .]" 2
21 1 18 ILE MG 4 16 ILE MD 2.500 . 3.000 2.834 2.061 3.209 0.209 7 0 "[ . 1 .]" 2
22 3 16 ILE MD 4 18 ILE MG 2.500 . 3.000 3.054 2.962 3.114 0.114 2 0 "[ . 1 .]" 2
23 2 16 ILE MD 3 18 ILE MG 2.500 . 3.000 2.464 2.138 2.837 . 0 0 "[ . 1 .]" 2
24 1 16 ILE MD 2 18 ILE MG 2.500 . 3.000 3.182 3.038 3.235 0.235 11 0 "[ . 1 .]" 2
25 1 19 LEU QD 2 21 PHE QD 2.000 . 2.500 2.535 2.375 2.603 0.103 4 0 "[ . 1 .]" 2
26 2 19 LEU QD 3 21 PHE QD 2.000 . 2.500 2.589 2.524 2.650 0.150 2 0 "[ . 1 .]" 2
27 3 19 LEU QD 4 21 PHE QD 2.000 . 2.500 2.560 2.511 2.630 0.130 1 0 "[ . 1 .]" 2
28 1 21 PHE QD 4 19 LEU QD 2.000 . 2.500 2.550 2.425 2.646 0.146 7 0 "[ . 1 .]" 2
29 1 23 ALA H 2 24 TRP HH2 4.000 3.500 4.500 4.769 4.675 4.856 0.356 8 0 "[ . 1 .]" 2
30 2 23 ALA H 3 24 TRP HH2 4.000 3.500 4.500 4.614 4.570 4.696 0.196 4 0 "[ . 1 .]" 2
31 3 23 ALA H 4 24 TRP HH2 4.000 3.500 4.500 4.727 4.663 4.785 0.285 5 0 "[ . 1 .]" 2
32 1 24 TRP HH2 4 23 ALA H 4.000 3.500 4.500 4.638 4.601 4.676 0.176 10 0 "[ . 1 .]" 2
33 1 24 TRP H 2 24 TRP HH2 3.500 3.000 4.000 3.323 2.980 3.676 0.020 3 0 "[ . 1 .]" 2
34 2 24 TRP H 3 24 TRP HH2 3.500 3.000 4.000 2.961 2.902 3.072 0.098 12 0 "[ . 1 .]" 2
35 3 24 TRP H 4 24 TRP HH2 3.500 3.000 4.000 2.998 2.926 3.185 0.074 4 0 "[ . 1 .]" 2
36 1 24 TRP HH2 4 24 TRP H 3.500 3.000 4.000 3.014 2.935 3.118 0.065 8 0 "[ . 1 .]" 2
37 1 24 TRP HZ2 4 24 TRP QB 3.500 3.000 4.000 4.126 4.102 4.171 0.171 13 0 "[ . 1 .]" 2
38 3 24 TRP QB 4 24 TRP HZ2 3.500 3.000 4.000 3.852 3.392 4.049 0.049 3 0 "[ . 1 .]" 2
39 2 24 TRP QB 3 24 TRP HZ2 3.500 3.000 4.000 4.005 3.803 4.098 0.098 13 0 "[ . 1 .]" 2
40 1 24 TRP QB 2 24 TRP HZ2 3.500 3.000 4.000 3.683 3.321 4.097 0.097 11 0 "[ . 1 .]" 2
41 1 28 HIS HD2 4 26 ILE MD 2.500 . 3.000 2.701 2.228 3.086 0.086 7 0 "[ . 1 .]" 2
42 3 26 ILE MD 4 28 HIS HD2 2.500 . 3.000 2.798 2.400 3.088 0.088 11 0 "[ . 1 .]" 2
43 2 26 ILE MD 3 28 HIS HD2 2.500 . 3.000 2.950 2.686 3.130 0.130 1 0 "[ . 1 .]" 2
44 1 26 ILE MD 2 28 HIS HD2 2.500 . 3.000 2.980 2.749 3.064 0.064 11 0 "[ . 1 .]" 2
45 1 29 LEU MD2 2 31 GLN H 3.500 3.000 4.000 4.262 4.143 4.434 0.434 7 0 "[ . 1 .]" 2
46 2 29 LEU MD2 3 31 GLN H 3.500 3.000 4.000 4.162 4.041 4.364 0.364 9 0 "[ . 1 .]" 2
47 3 29 LEU MD2 4 31 GLN H 3.500 3.000 4.000 4.297 4.134 4.420 0.420 8 0 "[ . 1 .]" 2
48 1 31 GLN H 4 29 LEU MD2 3.500 3.000 4.000 3.778 2.975 4.150 0.150 1 0 "[ . 1 .]" 2
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