NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
543910 |
2lif   |
17891 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lif
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 139
_Distance_constraint_stats_list.Viol_count 634
_Distance_constraint_stats_list.Viol_total 4018.820
_Distance_constraint_stats_list.Viol_max 0.466
_Distance_constraint_stats_list.Viol_rms 0.1080
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0397
_Distance_constraint_stats_list.Viol_average_violations_only 0.2348
_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 LYS 1.109 0.222 7 0 "[ . 1 . 2 . ]"
1 2 LYS 1.187 0.222 7 0 "[ . 1 . 2 . ]"
1 3 GLY 0.716 0.234 12 0 "[ . 1 . 2 . ]"
1 4 PHE 0.638 0.234 12 0 "[ . 1 . 2 . ]"
1 5 PRO 4.572 0.455 2 0 "[ . 1 . 2 . ]"
1 6 PHE 9.652 0.466 24 0 "[ . 1 . 2 . ]"
1 7 SER 21.383 0.466 24 0 "[ . 1 . 2 . ]"
1 8 ILE 16.204 0.447 20 0 "[ . 1 . 2 . ]"
1 9 PHE 5.681 0.295 18 0 "[ . 1 . 2 . ]"
1 10 LEU 25.754 0.450 13 0 "[ . 1 . 2 . ]"
1 11 LEU 17.219 0.450 13 0 "[ . 1 . 2 . ]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 13 LEU 11.532 0.295 18 0 "[ . 1 . 2 . ]"
1 14 LEU 16.038 0.438 21 0 "[ . 1 . 2 . ]"
1 15 SER 12.283 0.423 11 0 "[ . 1 . 2 . ]"
1 16 CYS 11.220 0.423 11 0 "[ . 1 . 2 . ]"
1 17 ILE 14.835 0.438 21 0 "[ . 1 . 2 . ]"
1 18 THR 10.807 0.435 15 0 "[ . 1 . 2 . ]"
1 19 VAL 0.416 0.161 14 0 "[ . 1 . 2 . ]"
1 20 PRO 10.262 0.449 14 0 "[ . 1 . 2 . ]"
1 21 VAL 22.623 0.456 2 0 "[ . 1 . 2 . ]"
1 22 SER 22.898 0.456 2 0 "[ . 1 . 2 . ]"
1 23 ALA 27.666 0.442 14 0 "[ . 1 . 2 . ]"
1 24 ALA 11.014 0.442 14 0 "[ . 1 . 2 . ]"
1 25 GLN 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 26 VAL 12.898 0.448 18 0 "[ . 1 . 2 . ]"
1 27 LYS 9.083 0.448 18 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 LYS HA 1 2 LYS H 2.800 . 3.100 2.430 2.215 2.715 . 0 0 "[ . 1 . 2 . ]" 1
2 1 1 LYS HB2 1 2 LYS H 3.900 . 4.300 3.912 2.286 4.522 0.222 7 0 "[ . 1 . 2 . ]" 1
3 1 1 LYS HB3 1 2 LYS H 5.000 . 5.500 3.559 2.181 4.676 . 0 0 "[ . 1 . 2 . ]" 1
4 1 1 LYS QG 1 2 LYS H 5.000 . 6.500 3.423 2.246 4.483 . 0 0 "[ . 1 . 2 . ]" 1
5 1 2 LYS HA 1 3 GLY H 2.800 . 3.100 2.404 2.198 3.177 0.077 4 0 "[ . 1 . 2 . ]" 1
6 1 2 LYS HB2 1 3 GLY H 5.000 . 5.500 4.097 2.367 4.676 . 0 0 "[ . 1 . 2 . ]" 1
7 1 3 GLY H 1 4 PHE H 3.900 . 4.300 3.579 2.502 4.534 0.234 12 0 "[ . 1 . 2 . ]" 1
8 1 3 GLY QA 1 4 PHE H 2.800 . 4.100 2.361 2.160 2.773 . 0 0 "[ . 1 . 2 . ]" 1
9 1 4 PHE QB 1 5 PRO HD2 5.000 . 6.500 3.651 2.672 4.402 . 0 0 "[ . 1 . 2 . ]" 1
10 1 5 PRO HA 1 6 PHE H 2.800 . 3.100 2.699 2.272 3.555 0.455 2 0 "[ . 1 . 2 . ]" 1
11 1 5 PRO HA 1 8 ILE H 3.900 . 4.300 4.319 3.621 4.672 0.372 6 0 "[ . 1 . 2 . ]" 1
12 1 5 PRO HB2 1 6 PHE H 5.000 . 5.500 3.696 2.139 4.397 . 0 0 "[ . 1 . 2 . ]" 1
13 1 5 PRO HB3 1 6 PHE H 5.000 . 5.500 4.256 3.284 4.726 . 0 0 "[ . 1 . 2 . ]" 1
14 1 6 PHE H 1 7 SER H 2.800 . 3.100 2.424 2.025 2.869 . 0 0 "[ . 1 . 2 . ]" 1
15 1 6 PHE HA 1 7 SER H 2.800 . 3.100 3.403 3.167 3.566 0.466 24 0 "[ . 1 . 2 . ]" 1
16 1 6 PHE HA 1 8 ILE H 5.000 . 5.500 4.000 3.689 4.273 . 0 0 "[ . 1 . 2 . ]" 1
17 1 6 PHE HA 1 9 PHE H 5.000 . 5.500 3.606 2.998 3.981 . 0 0 "[ . 1 . 2 . ]" 1
18 1 6 PHE HA 1 9 PHE HB2 3.900 . 4.300 3.623 2.492 4.344 0.044 15 0 "[ . 1 . 2 . ]" 1
19 1 6 PHE HA 1 10 LEU H 5.000 . 5.500 4.694 4.227 5.228 . 0 0 "[ . 1 . 2 . ]" 1
20 1 6 PHE QB 1 7 SER H 3.900 . 5.300 3.277 2.133 3.716 . 0 0 "[ . 1 . 2 . ]" 1
21 1 7 SER H 1 8 ILE H 2.800 . 3.100 2.561 2.173 2.774 . 0 0 "[ . 1 . 2 . ]" 1
22 1 7 SER H 1 9 PHE H 5.000 . 5.500 4.312 3.767 4.890 . 0 0 "[ . 1 . 2 . ]" 1
23 1 7 SER HA 1 8 ILE H 2.800 . 3.100 3.505 3.468 3.547 0.447 20 0 "[ . 1 . 2 . ]" 1
24 1 7 SER HA 1 9 PHE H 3.900 . 4.300 4.258 4.074 4.408 0.108 7 0 "[ . 1 . 2 . ]" 1
25 1 7 SER HA 1 10 LEU H 2.800 . 3.100 3.157 2.985 3.295 0.195 3 0 "[ . 1 . 2 . ]" 1
26 1 7 SER HA 1 10 LEU QB 2.800 . 4.100 2.138 1.782 2.619 0.018 15 0 "[ . 1 . 2 . ]" 1
27 1 7 SER HA 1 11 LEU H 5.000 . 5.500 3.878 3.436 4.407 . 0 0 "[ . 1 . 2 . ]" 1
28 1 7 SER HB3 1 8 ILE H 3.900 . 4.300 3.579 2.628 4.200 . 0 0 "[ . 1 . 2 . ]" 1
29 1 8 ILE H 1 9 PHE H 2.800 . 3.100 2.728 2.592 2.866 . 0 0 "[ . 1 . 2 . ]" 1
30 1 8 ILE H 1 10 LEU H 3.900 . 4.300 3.978 3.861 4.169 . 0 0 "[ . 1 . 2 . ]" 1
31 1 8 ILE HA 1 9 PHE H 3.900 . 4.300 3.564 3.538 3.588 . 0 0 "[ . 1 . 2 . ]" 1
32 1 8 ILE HA 1 10 LEU H 3.900 . 4.300 4.376 4.299 4.484 0.184 15 0 "[ . 1 . 2 . ]" 1
33 1 8 ILE HA 1 11 LEU H 3.900 . 4.300 3.677 3.269 3.957 . 0 0 "[ . 1 . 2 . ]" 1
34 1 8 ILE HA 1 11 LEU HB2 3.900 . 4.300 3.355 2.516 4.097 . 0 0 "[ . 1 . 2 . ]" 1
35 1 8 ILE HA 1 11 LEU HB3 3.900 . 4.300 3.583 2.605 4.330 0.030 10 0 "[ . 1 . 2 . ]" 1
36 1 8 ILE HA 1 12 ALA H 5.000 . 5.500 3.982 3.724 4.276 . 0 0 "[ . 1 . 2 . ]" 1
37 1 8 ILE HB 1 9 PHE H 3.900 . 4.300 3.254 2.390 3.963 . 0 0 "[ . 1 . 2 . ]" 1
38 1 9 PHE H 1 10 LEU H 2.800 . 3.100 2.484 2.366 2.585 . 0 0 "[ . 1 . 2 . ]" 1
39 1 9 PHE H 1 11 LEU H 5.000 . 5.500 4.142 3.911 4.267 . 0 0 "[ . 1 . 2 . ]" 1
40 1 9 PHE H 1 12 ALA H 5.000 . 5.500 4.597 4.466 4.771 . 0 0 "[ . 1 . 2 . ]" 1
41 1 9 PHE H 1 13 LEU H 5.000 . 5.500 5.684 5.621 5.795 0.295 18 0 "[ . 1 . 2 . ]" 1
42 1 9 PHE HA 1 10 LEU H 5.000 . 5.500 3.545 3.520 3.575 . 0 0 "[ . 1 . 2 . ]" 1
43 1 9 PHE HA 1 12 ALA MB 2.800 . 3.100 2.251 2.137 2.403 . 0 0 "[ . 1 . 2 . ]" 1
44 1 9 PHE HB2 1 10 LEU H 5.000 . 5.500 3.344 2.684 3.953 . 0 0 "[ . 1 . 2 . ]" 1
45 1 9 PHE HB3 1 10 LEU H 3.900 . 4.300 3.125 2.544 3.842 . 0 0 "[ . 1 . 2 . ]" 1
46 1 9 PHE QD 1 10 LEU MD1 5.000 . 8.900 5.189 2.678 6.756 . 0 0 "[ . 1 . 2 . ]" 1
47 1 9 PHE QD 1 10 LEU MD2 5.000 . 8.900 5.276 3.137 6.752 . 0 0 "[ . 1 . 2 . ]" 1
48 1 10 LEU H 1 11 LEU H 2.800 . 3.100 2.594 2.493 2.676 . 0 0 "[ . 1 . 2 . ]" 1
49 1 10 LEU H 1 13 LEU H 3.900 . 4.300 4.497 4.442 4.538 0.238 6 0 "[ . 1 . 2 . ]" 1
50 1 10 LEU H 1 14 LEU H 5.000 . 5.500 5.675 5.623 5.733 0.233 23 0 "[ . 1 . 2 . ]" 1
51 1 10 LEU HA 1 11 LEU H 2.800 . 3.100 3.539 3.527 3.550 0.450 13 0 "[ . 1 . 2 . ]" 1
52 1 10 LEU HA 1 13 LEU HB3 2.800 . 3.100 2.839 2.517 3.190 0.090 15 0 "[ . 1 . 2 . ]" 1
53 1 10 LEU QB 1 11 LEU H 2.800 . 4.100 2.521 2.327 2.637 . 0 0 "[ . 1 . 2 . ]" 1
54 1 11 LEU H 1 12 ALA H 2.800 . 3.100 2.604 2.558 2.666 . 0 0 "[ . 1 . 2 . ]" 1
55 1 11 LEU HA 1 14 LEU H 2.800 . 3.100 3.271 3.203 3.336 0.236 14 0 "[ . 1 . 2 . ]" 1
56 1 11 LEU HA 1 14 LEU HB2 2.800 . 3.100 2.595 1.975 3.132 0.032 26 0 "[ . 1 . 2 . ]" 1
57 1 11 LEU HA 1 14 LEU HB3 2.800 . 3.100 2.745 2.130 3.233 0.133 21 0 "[ . 1 . 2 . ]" 1
58 1 11 LEU HA 1 15 SER H 3.900 . 4.300 4.146 3.895 4.349 0.049 21 0 "[ . 1 . 2 . ]" 1
59 1 11 LEU HB2 1 12 ALA H 3.900 . 4.300 3.310 2.714 3.804 . 0 0 "[ . 1 . 2 . ]" 1
60 1 11 LEU HB3 1 12 ALA H 3.900 . 4.300 2.712 2.383 3.300 . 0 0 "[ . 1 . 2 . ]" 1
61 1 12 ALA H 1 14 LEU H 5.000 . 5.500 4.010 3.904 4.151 . 0 0 "[ . 1 . 2 . ]" 1
62 1 13 LEU H 1 14 LEU H 2.800 . 3.100 2.608 2.491 2.697 . 0 0 "[ . 1 . 2 . ]" 1
63 1 13 LEU H 1 15 SER H 3.900 . 4.300 4.213 4.005 4.412 0.112 9 0 "[ . 1 . 2 . ]" 1
64 1 13 LEU HA 1 14 LEU H 3.900 . 4.300 3.582 3.562 3.599 . 0 0 "[ . 1 . 2 . ]" 1
65 1 13 LEU HA 1 15 SER H 3.900 . 4.300 4.301 3.927 4.441 0.141 4 0 "[ . 1 . 2 . ]" 1
66 1 13 LEU HA 1 17 ILE H 5.000 . 5.500 4.588 4.043 5.340 . 0 0 "[ . 1 . 2 . ]" 1
67 1 13 LEU HB2 1 14 LEU H 3.900 . 4.300 3.746 3.457 3.882 . 0 0 "[ . 1 . 2 . ]" 1
68 1 13 LEU HB3 1 14 LEU H 3.900 . 4.300 2.622 2.360 2.788 . 0 0 "[ . 1 . 2 . ]" 1
69 1 14 LEU H 1 15 SER H 2.800 . 3.100 2.790 2.702 2.933 . 0 0 "[ . 1 . 2 . ]" 1
70 1 14 LEU HA 1 15 SER H 3.900 . 4.300 3.579 3.524 3.604 . 0 0 "[ . 1 . 2 . ]" 1
71 1 14 LEU HA 1 16 CYS H 3.900 . 4.300 4.228 3.907 4.349 0.049 14 0 "[ . 1 . 2 . ]" 1
72 1 14 LEU HA 1 17 ILE H 3.900 . 4.300 3.317 2.949 3.498 . 0 0 "[ . 1 . 2 . ]" 1
73 1 14 LEU HA 1 17 ILE HB 3.900 . 4.300 3.690 2.469 4.738 0.438 21 0 "[ . 1 . 2 . ]" 1
74 1 14 LEU HA 1 17 ILE HG12 3.900 . 4.300 2.588 1.753 4.420 0.120 12 0 "[ . 1 . 2 . ]" 1
75 1 14 LEU HA 1 17 ILE HG13 2.800 . 3.100 2.726 1.966 3.241 0.141 8 0 "[ . 1 . 2 . ]" 1
76 1 14 LEU HA 1 18 THR H 3.900 . 4.300 4.237 3.761 4.449 0.149 24 0 "[ . 1 . 2 . ]" 1
77 1 14 LEU HB2 1 15 SER H 5.000 . 5.500 3.607 3.079 3.951 . 0 0 "[ . 1 . 2 . ]" 1
78 1 14 LEU HB3 1 15 SER H 5.000 . 5.500 2.779 2.586 3.447 . 0 0 "[ . 1 . 2 . ]" 1
79 1 14 LEU QD 1 15 SER H 3.900 . 6.700 3.734 3.263 4.241 . 0 0 "[ . 1 . 2 . ]" 1
80 1 15 SER H 1 16 CYS H 2.800 . 3.100 2.620 2.330 2.733 . 0 0 "[ . 1 . 2 . ]" 1
81 1 15 SER H 1 17 ILE H 5.000 . 5.500 4.085 3.949 4.260 . 0 0 "[ . 1 . 2 . ]" 1
82 1 15 SER HA 1 16 CYS H 2.800 . 3.100 3.510 3.458 3.523 0.423 11 0 "[ . 1 . 2 . ]" 1
83 1 15 SER HB2 1 16 CYS H 3.900 . 4.300 3.751 3.438 4.047 . 0 0 "[ . 1 . 2 . ]" 1
84 1 15 SER HB3 1 16 CYS H 2.800 . 3.100 2.671 2.518 2.976 . 0 0 "[ . 1 . 2 . ]" 1
85 1 16 CYS H 1 17 ILE H 2.800 . 3.100 2.570 2.312 2.702 . 0 0 "[ . 1 . 2 . ]" 1
86 1 16 CYS HA 1 17 ILE H 5.000 . 5.500 3.540 3.432 3.595 . 0 0 "[ . 1 . 2 . ]" 1
87 1 16 CYS HB2 1 17 ILE H 5.000 . 5.500 3.268 2.586 4.059 . 0 0 "[ . 1 . 2 . ]" 1
88 1 16 CYS HB3 1 17 ILE H 5.000 . 5.500 3.384 2.505 4.152 . 0 0 "[ . 1 . 2 . ]" 1
89 1 17 ILE H 1 18 THR H 2.800 . 3.100 2.437 2.158 2.666 . 0 0 "[ . 1 . 2 . ]" 1
90 1 17 ILE HA 1 18 THR H 2.800 . 3.100 3.461 3.333 3.535 0.435 15 0 "[ . 1 . 2 . ]" 1
91 1 17 ILE HA 1 19 VAL H 5.000 . 5.500 4.207 3.720 5.228 . 0 0 "[ . 1 . 2 . ]" 1
92 1 17 ILE HB 1 18 THR H 3.900 . 4.300 3.481 2.485 4.385 0.085 21 0 "[ . 1 . 2 . ]" 1
93 1 17 ILE MD 1 18 THR H 3.900 . 5.300 3.987 2.084 4.496 . 0 0 "[ . 1 . 2 . ]" 1
94 1 17 ILE MG 1 18 THR H 3.900 . 5.300 3.900 3.535 4.265 . 0 0 "[ . 1 . 2 . ]" 1
95 1 18 THR H 1 19 VAL H 2.800 . 3.100 2.628 2.322 3.048 . 0 0 "[ . 1 . 2 . ]" 1
96 1 18 THR HA 1 19 VAL H 3.900 . 4.300 3.542 3.329 3.620 . 0 0 "[ . 1 . 2 . ]" 1
97 1 18 THR HA 1 21 VAL H 5.000 . 5.500 3.598 3.228 4.752 . 0 0 "[ . 1 . 2 . ]" 1
98 1 18 THR HA 1 21 VAL HB 5.000 . 5.500 2.832 2.136 5.547 0.047 24 0 "[ . 1 . 2 . ]" 1
99 1 18 THR HB 1 19 VAL H 5.000 . 5.500 3.245 2.448 4.327 . 0 0 "[ . 1 . 2 . ]" 1
100 1 18 THR MG 1 19 VAL H 5.000 . 6.500 3.353 2.162 4.310 . 0 0 "[ . 1 . 2 . ]" 1
101 1 19 VAL H 1 20 PRO QD 3.900 . 5.300 2.157 1.933 2.327 . 0 0 "[ . 1 . 2 . ]" 1
102 1 19 VAL HA 1 20 PRO QD 5.000 . 6.500 3.579 3.568 3.597 . 0 0 "[ . 1 . 2 . ]" 1
103 1 19 VAL MG1 1 20 PRO QD 5.000 . 7.500 2.725 2.290 3.540 . 0 0 "[ . 1 . 2 . ]" 1
104 1 19 VAL MG2 1 20 PRO QD 5.000 . 7.500 3.135 1.639 3.443 0.161 14 0 "[ . 1 . 2 . ]" 1
105 1 20 PRO HA 1 21 VAL H 2.800 . 3.100 3.465 3.357 3.549 0.449 14 0 "[ . 1 . 2 . ]" 1
106 1 20 PRO HA 1 23 ALA MB 2.800 . 4.100 2.774 2.274 3.343 . 0 0 "[ . 1 . 2 . ]" 1
107 1 20 PRO HB2 1 21 VAL H 5.000 . 5.500 3.667 3.211 3.987 . 0 0 "[ . 1 . 2 . ]" 1
108 1 20 PRO QD 1 21 VAL H 5.000 . 6.500 2.804 2.355 3.131 . 0 0 "[ . 1 . 2 . ]" 1
109 1 21 VAL H 1 22 SER H 2.800 . 3.100 2.703 2.546 2.896 . 0 0 "[ . 1 . 2 . ]" 1
110 1 21 VAL HA 1 22 SER H 2.800 . 3.100 3.522 3.492 3.556 0.456 2 0 "[ . 1 . 2 . ]" 1
111 1 21 VAL HA 1 23 ALA H 3.900 . 4.300 4.336 4.202 4.406 0.106 19 0 "[ . 1 . 2 . ]" 1
112 1 21 VAL HA 1 24 ALA H 3.900 . 4.300 3.390 3.078 3.661 . 0 0 "[ . 1 . 2 . ]" 1
113 1 21 VAL HA 1 24 ALA MB 2.800 . 4.100 2.608 2.161 3.118 . 0 0 "[ . 1 . 2 . ]" 1
114 1 21 VAL HB 1 22 SER H 3.900 . 4.300 3.322 2.403 3.984 . 0 0 "[ . 1 . 2 . ]" 1
115 1 21 VAL MG1 1 22 SER H 3.900 . 5.300 2.671 1.984 3.976 . 0 0 "[ . 1 . 2 . ]" 1
116 1 21 VAL MG2 1 22 SER H 3.900 . 5.300 3.823 2.029 4.194 . 0 0 "[ . 1 . 2 . ]" 1
117 1 22 SER H 1 23 ALA H 2.800 . 3.100 2.624 2.517 2.711 . 0 0 "[ . 1 . 2 . ]" 1
118 1 22 SER H 1 24 ALA H 3.900 . 4.300 4.016 3.829 4.180 . 0 0 "[ . 1 . 2 . ]" 1
119 1 22 SER HA 1 23 ALA H 2.800 . 3.100 3.526 3.511 3.539 0.439 11 0 "[ . 1 . 2 . ]" 1
120 1 22 SER HA 1 25 GLN H 5.000 . 5.500 3.587 3.238 4.150 . 0 0 "[ . 1 . 2 . ]" 1
121 1 22 SER HA 1 25 GLN QB 3.900 . 5.300 3.128 2.521 4.583 . 0 0 "[ . 1 . 2 . ]" 1
122 1 22 SER HA 1 25 GLN QG 5.000 . 6.500 4.347 2.379 5.630 . 0 0 "[ . 1 . 2 . ]" 1
123 1 22 SER HB2 1 23 ALA H 2.800 . 3.100 2.621 2.393 2.934 . 0 0 "[ . 1 . 2 . ]" 1
124 1 22 SER HB3 1 23 ALA H 3.900 . 4.300 3.555 3.325 3.788 . 0 0 "[ . 1 . 2 . ]" 1
125 1 23 ALA H 1 24 ALA H 2.800 . 3.100 2.590 2.457 2.663 . 0 0 "[ . 1 . 2 . ]" 1
126 1 23 ALA HA 1 24 ALA H 2.800 . 3.100 3.502 3.438 3.542 0.442 14 0 "[ . 1 . 2 . ]" 1
127 1 23 ALA HA 1 26 VAL HB 3.900 . 4.300 4.154 2.653 4.605 0.305 19 0 "[ . 1 . 2 . ]" 1
128 1 23 ALA MB 1 24 ALA H 2.800 . 4.100 2.686 2.312 3.054 . 0 0 "[ . 1 . 2 . ]" 1
129 1 24 ALA HA 1 26 VAL H 5.000 . 5.500 4.414 3.787 4.680 . 0 0 "[ . 1 . 2 . ]" 1
130 1 24 ALA HA 1 27 LYS HB2 5.000 . 5.500 3.753 2.470 5.548 0.048 12 0 "[ . 1 . 2 . ]" 1
131 1 24 ALA HA 1 27 LYS HB3 5.000 . 5.500 3.873 2.589 5.586 0.086 14 0 "[ . 1 . 2 . ]" 1
132 1 25 GLN H 1 26 VAL H 2.800 . 3.100 2.570 2.359 2.783 . 0 0 "[ . 1 . 2 . ]" 1
133 1 25 GLN HA 1 26 VAL H 3.900 . 4.300 3.557 3.510 3.589 . 0 0 "[ . 1 . 2 . ]" 1
134 1 25 GLN QB 1 26 VAL H 2.800 . 4.100 2.830 2.478 3.669 . 0 0 "[ . 1 . 2 . ]" 1
135 1 26 VAL H 1 27 LYS H 2.800 . 3.100 2.578 2.294 2.876 . 0 0 "[ . 1 . 2 . ]" 1
136 1 26 VAL HA 1 27 LYS H 2.800 . 3.100 3.429 3.307 3.548 0.448 18 0 "[ . 1 . 2 . ]" 1
137 1 26 VAL HB 1 27 LYS H 3.900 . 4.300 3.759 2.096 4.317 0.017 15 0 "[ . 1 . 2 . ]" 1
138 1 26 VAL MG1 1 27 LYS H 5.000 . 6.500 3.531 1.991 4.242 . 0 0 "[ . 1 . 2 . ]" 1
139 1 26 VAL MG2 1 27 LYS H 2.800 . 4.100 3.094 2.469 3.716 . 0 0 "[ . 1 . 2 . ]" 1
stop_
save_
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