NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
440732 |
2k9j   |
16497 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k9j
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 127
_Distance_constraint_stats_list.Viol_count 299
_Distance_constraint_stats_list.Viol_total 836.435
_Distance_constraint_stats_list.Viol_max 1.472
_Distance_constraint_stats_list.Viol_rms 0.0750
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0149
_Distance_constraint_stats_list.Viol_average_violations_only 0.1332
_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 10 ILE 1.708 0.689 1 1 "[+ . 1 . 2 ]"
1 12 TRP 0.028 0.017 8 0 "[ . 1 . 2 ]"
1 13 VAL 1.301 0.156 18 0 "[ . 1 . 2 ]"
1 14 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 VAL 1.815 0.363 1 0 "[ . 1 . 2 ]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 LEU 0.147 0.087 1 0 "[ . 1 . 2 ]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 LEU 4.742 0.340 1 0 "[ . 1 . 2 ]"
1 24 LEU 1.921 0.211 18 0 "[ . 1 . 2 ]"
1 25 THR 0.147 0.087 1 0 "[ . 1 . 2 ]"
1 26 ILE 0.023 0.023 13 0 "[ . 1 . 2 ]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 VAL 0.127 0.084 7 0 "[ . 1 . 2 ]"
1 29 LEU 0.023 0.023 13 0 "[ . 1 . 2 ]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 31 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 TRP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 VAL 3.800 0.224 10 0 "[ . 1 . 2 ]"
1 35 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 PHE 3.237 0.175 14 0 "[ . 1 . 2 ]"
1 37 PHE 2.734 0.224 10 0 "[ . 1 . 2 ]"
1 38 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 39 ARG 18.205 1.472 17 6 "[ . *1** . + *2-]"
1 40 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 ARG 6.026 0.471 1 0 "[ . 1 . 2 ]"
2 8 ASP 1.342 0.263 11 0 "[ . 1 . 2 ]"
2 9 ILE 1.736 0.689 1 1 "[+ . 1 . 2 ]"
2 10 LEU 1.342 0.263 11 0 "[ . 1 . 2 ]"
2 11 VAL 0.131 0.088 19 0 "[ . 1 . 2 ]"
2 12 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 13 LEU 0.104 0.057 16 0 "[ . 1 . 2 ]"
2 14 LEU 0.015 0.015 17 0 "[ . 1 . 2 ]"
2 15 SER 0.131 0.088 19 0 "[ . 1 . 2 ]"
2 16 VAL 3.088 0.363 1 0 "[ . 1 . 2 ]"
2 17 MET 0.100 0.037 20 0 "[ . 1 . 2 ]"
2 18 GLY 0.061 0.061 14 0 "[ . 1 . 2 ]"
2 19 ALA 0.020 0.020 21 0 "[ . 1 . 2 ]"
2 20 ILE 0.085 0.037 20 0 "[ . 1 . 2 ]"
2 21 LEU 1.626 0.216 6 0 "[ . 1 . 2 ]"
2 22 LEU 0.020 0.020 21 0 "[ . 1 . 2 ]"
2 23 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 24 GLY 3.177 0.340 1 0 "[ . 1 . 2 ]"
2 25 LEU 1.952 0.211 18 0 "[ . 1 . 2 ]"
2 26 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 27 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 28 LEU 0.158 0.084 7 0 "[ . 1 . 2 ]"
2 30 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 31 TRP 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 32 LYS 0.059 0.049 16 0 "[ . 1 . 2 ]"
2 33 LEU 0.010 0.010 21 0 "[ . 1 . 2 ]"
2 34 LEU 1.865 0.360 20 0 "[ . 1 . 2 ]"
2 35 ILE 4.591 0.268 21 0 "[ . 1 . 2 ]"
2 36 THR 0.068 0.049 16 0 "[ . 1 . 2 ]"
2 37 ILE 0.041 0.041 17 0 "[ . 1 . 2 ]"
2 38 HIS 1.824 0.360 20 0 "[ . 1 . 2 ]"
2 39 ASP 9.772 1.472 17 6 "[ . *1** . + *2-]"
2 40 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 41 LYS 0.186 0.099 17 0 "[ . 1 . 2 ]"
2 42 GLU 0.174 0.099 17 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 10 ILE HA 2 9 ILE MD 4.000 . 5.500 5.550 4.914 6.189 0.689 1 1 "[+ . 1 . 2 ]" 1
2 1 12 TRP H 1 13 VAL H 2.500 . 2.900 2.726 2.631 2.871 . 0 0 "[ . 1 . 2 ]" 1
3 1 12 TRP HA 2 9 ILE MD 4.000 . 5.500 5.044 4.414 5.517 0.017 8 0 "[ . 1 . 2 ]" 1
4 1 12 TRP HA 2 13 LEU MD1 4.000 . 5.500 4.234 3.487 5.249 . 0 0 "[ . 1 . 2 ]" 1
5 1 13 VAL H 1 14 LEU H 2.500 . 2.900 2.655 2.563 2.727 . 0 0 "[ . 1 . 2 ]" 1
6 1 13 VAL H 1 15 VAL H 4.000 . 5.000 4.158 3.984 4.376 . 0 0 "[ . 1 . 2 ]" 1
7 1 13 VAL HA 2 13 LEU MD1 4.000 . 5.500 3.248 2.228 5.509 0.009 13 0 "[ . 1 . 2 ]" 1
8 1 13 VAL MG2 2 13 LEU HA 4.000 . 5.500 3.980 3.048 4.722 . 0 0 "[ . 1 . 2 ]" 1
9 1 13 VAL MG2 2 13 LEU QB 4.000 . 5.500 4.769 3.686 5.557 0.057 16 0 "[ . 1 . 2 ]" 1
10 1 13 VAL MG2 2 16 VAL HA 4.000 . 5.500 5.549 5.379 5.656 0.156 18 0 "[ . 1 . 2 ]" 1
11 1 14 LEU H 1 15 VAL H 2.500 . 2.900 2.698 2.620 2.840 . 0 0 "[ . 1 . 2 ]" 1
12 1 15 VAL H 1 16 GLY H 2.500 . 2.900 2.703 2.627 2.742 . 0 0 "[ . 1 . 2 ]" 1
13 1 16 GLY H 1 17 VAL H 3.000 . 3.500 2.658 2.594 2.854 . 0 0 "[ . 1 . 2 ]" 1
14 1 16 GLY QA 2 16 VAL MG2 4.000 . 5.500 4.060 3.125 5.095 . 0 0 "[ . 1 . 2 ]" 1
15 1 17 VAL H 1 18 LEU H 2.500 . 2.900 2.688 2.648 2.752 . 0 0 "[ . 1 . 2 ]" 1
16 1 17 VAL HB 2 16 VAL MG2 4.000 . 5.500 5.508 4.666 5.863 0.363 1 0 "[ . 1 . 2 ]" 1
17 1 18 LEU H 1 19 GLY H 2.500 . 2.900 2.669 2.623 2.710 . 0 0 "[ . 1 . 2 ]" 1
18 1 19 GLY H 1 21 LEU H 4.000 . 5.000 4.201 4.068 4.449 . 0 0 "[ . 1 . 2 ]" 1
19 1 20 GLY H 1 21 LEU H 2.500 . 2.900 2.655 2.600 2.725 . 0 0 "[ . 1 . 2 ]" 1
20 1 20 GLY QA 2 20 ILE MD 4.000 . 5.500 2.813 1.939 4.192 . 0 0 "[ . 1 . 2 ]" 1
21 1 21 LEU H 1 22 LEU H 2.500 . 2.900 2.626 2.592 2.672 . 0 0 "[ . 1 . 2 ]" 1
22 1 21 LEU H 1 23 LEU H 4.000 . 5.000 4.123 4.037 4.186 . 0 0 "[ . 1 . 2 ]" 1
23 1 21 LEU O 1 25 THR HG1 1.870 . 1.990 1.918 1.730 2.077 0.087 1 0 "[ . 1 . 2 ]" 1
24 1 22 LEU H 1 23 LEU H 2.500 . 2.900 2.678 2.634 2.707 . 0 0 "[ . 1 . 2 ]" 1
25 1 23 LEU H 1 24 LEU H 2.500 . 2.900 2.738 2.679 2.785 . 0 0 "[ . 1 . 2 ]" 1
26 1 23 LEU H 1 25 THR H 4.000 . 5.000 4.120 4.030 4.168 . 0 0 "[ . 1 . 2 ]" 1
27 1 23 LEU HA 2 21 LEU QD 4.000 . 5.500 5.420 4.641 5.716 0.216 6 0 "[ . 1 . 2 ]" 1
28 1 23 LEU QB 2 21 LEU QD 4.000 . 5.500 3.489 2.494 4.234 . 0 0 "[ . 1 . 2 ]" 1
29 1 23 LEU MD1 2 24 GLY QA 4.000 . 5.500 5.581 4.035 5.840 0.340 1 0 "[ . 1 . 2 ]" 1
30 1 23 LEU MD2 2 21 LEU HA 4.000 . 5.500 4.183 2.564 5.627 0.127 2 0 "[ . 1 . 2 ]" 1
31 1 24 LEU H 1 25 THR H 2.500 . 2.900 2.621 2.544 2.659 . 0 0 "[ . 1 . 2 ]" 1
32 1 24 LEU MD1 2 25 LEU HA 4.000 . 5.500 4.843 4.469 5.284 . 0 0 "[ . 1 . 2 ]" 1
33 1 24 LEU MD1 2 25 LEU QB 4.000 . 5.500 5.591 5.514 5.711 0.211 18 0 "[ . 1 . 2 ]" 1
34 1 24 LEU MD2 2 24 GLY QA 4.000 . 5.500 2.805 2.212 3.341 . 0 0 "[ . 1 . 2 ]" 1
35 1 25 THR H 1 26 ILE H 2.500 . 2.900 2.782 2.714 2.852 . 0 0 "[ . 1 . 2 ]" 1
36 1 26 ILE H 1 27 LEU H 2.500 . 2.900 2.746 2.665 2.804 . 0 0 "[ . 1 . 2 ]" 1
37 1 26 ILE H 1 29 LEU H 4.000 . 5.000 4.714 4.548 5.023 0.023 13 0 "[ . 1 . 2 ]" 1
38 1 27 LEU H 1 28 VAL H 2.500 . 2.900 2.648 2.549 2.725 . 0 0 "[ . 1 . 2 ]" 1
39 1 27 LEU H 1 29 LEU H 4.000 . 5.000 4.188 4.029 4.429 . 0 0 "[ . 1 . 2 ]" 1
40 1 28 VAL H 1 29 LEU H 2.500 . 2.900 2.681 2.593 2.808 . 0 0 "[ . 1 . 2 ]" 1
41 1 28 VAL MG2 2 28 LEU QB 4.000 . 5.500 5.087 4.384 5.584 0.084 7 0 "[ . 1 . 2 ]" 1
42 1 29 LEU H 1 31 MET H 4.000 . 5.000 4.261 4.146 4.333 . 0 0 "[ . 1 . 2 ]" 1
43 1 30 ALA H 1 31 MET H 2.500 . 2.900 2.706 2.626 2.776 . 0 0 "[ . 1 . 2 ]" 1
44 1 31 MET H 1 32 TRP H 2.500 . 2.900 2.620 2.567 2.650 . 0 0 "[ . 1 . 2 ]" 1
45 1 32 TRP H 1 33 LYS H 2.500 . 2.900 2.647 2.593 2.722 . 0 0 "[ . 1 . 2 ]" 1
46 1 33 LYS H 1 34 VAL H 3.000 . 3.500 2.612 2.445 2.813 . 0 0 "[ . 1 . 2 ]" 1
47 1 34 VAL H 1 36 PHE H 3.000 . 3.500 3.517 3.219 3.664 0.164 14 0 "[ . 1 . 2 ]" 1
48 1 34 VAL H 1 37 PHE H 4.000 . 5.000 5.130 5.006 5.224 0.224 10 0 "[ . 1 . 2 ]" 1
49 1 35 GLY H 1 36 PHE H 4.000 . 5.000 2.393 2.261 2.507 . 0 0 "[ . 1 . 2 ]" 1
50 1 36 PHE HA 2 35 ILE MD 4.000 . 5.500 4.506 3.445 4.930 . 0 0 "[ . 1 . 2 ]" 1
51 1 36 PHE HB2 2 35 ILE MD 4.000 . 5.500 5.576 4.945 5.675 0.175 14 0 "[ . 1 . 2 ]" 1
52 1 36 PHE HB3 2 35 ILE MD 4.000 . 5.500 5.174 4.451 5.526 0.026 10 0 "[ . 1 . 2 ]" 1
53 1 37 PHE H 1 38 LYS H 4.000 . 5.000 2.414 2.287 2.509 . 0 0 "[ . 1 . 2 ]" 1
54 1 37 PHE HA 2 35 ILE MD 4.000 . 5.500 2.705 2.068 4.491 . 0 0 "[ . 1 . 2 ]" 1
55 1 39 ARG H 1 40 ASN H 4.000 . 5.000 4.384 4.332 4.425 . 0 0 "[ . 1 . 2 ]" 1
56 1 39 ARG H 1 41 ARG H 4.000 . 5.000 5.287 5.254 5.471 0.471 1 0 "[ . 1 . 2 ]" 1
57 1 39 ARG HB2 2 35 ILE MD 4.000 . 5.500 4.762 4.184 5.570 0.070 12 0 "[ . 1 . 2 ]" 1
58 1 39 ARG HB3 2 35 ILE MD 4.000 . 5.500 5.476 4.694 5.768 0.268 21 0 "[ . 1 . 2 ]" 1
59 1 39 ARG QG 2 35 ILE MD 4.000 . 5.500 4.185 2.987 5.697 0.197 5 0 "[ . 1 . 2 ]" 1
60 1 39 ARG QH1 2 39 ASP OD1 1.900 . 2.100 2.178 1.643 3.572 1.472 17 3 "[ . 1- . + 2*]" 1
61 1 39 ARG QH2 2 39 ASP OD2 1.900 . 2.100 2.267 1.663 3.429 1.329 9 4 "[ . +1 * . *2-]" 1
62 1 40 ASN H 1 41 ARG H 4.000 . 5.000 4.335 4.324 4.346 . 0 0 "[ . 1 . 2 ]" 1
63 2 8 ASP H 2 10 LEU H 4.000 . 5.000 4.711 4.150 5.263 0.263 11 0 "[ . 1 . 2 ]" 1
64 2 9 ILE H 2 10 LEU H 3.000 . 3.500 2.615 2.483 2.717 . 0 0 "[ . 1 . 2 ]" 1
65 2 9 ILE H 2 11 VAL H 4.000 . 5.000 4.245 4.041 4.612 . 0 0 "[ . 1 . 2 ]" 1
66 2 10 LEU H 2 11 VAL H 2.500 . 2.900 2.676 2.596 2.829 . 0 0 "[ . 1 . 2 ]" 1
67 2 10 LEU H 2 13 LEU H 4.000 . 5.000 4.701 4.361 4.943 . 0 0 "[ . 1 . 2 ]" 1
68 2 11 VAL H 2 12 VAL H 2.500 . 2.900 2.665 2.602 2.819 . 0 0 "[ . 1 . 2 ]" 1
69 2 11 VAL H 2 13 LEU H 4.000 . 5.000 4.160 4.051 4.339 . 0 0 "[ . 1 . 2 ]" 1
70 2 11 VAL O 2 15 SER HG 1.870 . 1.990 1.915 1.718 2.078 0.088 19 0 "[ . 1 . 2 ]" 1
71 2 12 VAL H 2 13 LEU H 2.500 . 2.900 2.705 2.632 2.802 . 0 0 "[ . 1 . 2 ]" 1
72 2 12 VAL H 2 14 LEU H 4.000 . 5.000 4.194 4.036 4.356 . 0 0 "[ . 1 . 2 ]" 1
73 2 12 VAL H 2 15 SER H 4.000 . 5.000 4.706 4.390 4.830 . 0 0 "[ . 1 . 2 ]" 1
74 2 13 LEU H 2 16 VAL H 4.000 . 5.000 4.823 4.437 5.017 0.017 16 0 "[ . 1 . 2 ]" 1
75 2 14 LEU H 2 15 SER H 2.500 . 2.900 2.655 2.613 2.707 . 0 0 "[ . 1 . 2 ]" 1
76 2 14 LEU H 2 16 VAL H 4.000 . 5.000 4.234 4.047 4.412 . 0 0 "[ . 1 . 2 ]" 1
77 2 14 LEU H 2 17 MET H 4.000 . 5.000 4.863 4.552 5.015 0.015 17 0 "[ . 1 . 2 ]" 1
78 2 15 SER H 2 17 MET H 4.000 . 5.000 4.246 4.126 4.361 . 0 0 "[ . 1 . 2 ]" 1
79 2 15 SER H 2 18 GLY H 4.000 . 5.000 4.769 4.518 4.909 . 0 0 "[ . 1 . 2 ]" 1
80 2 16 VAL H 2 17 MET H 2.500 . 2.900 2.682 2.633 2.737 . 0 0 "[ . 1 . 2 ]" 1
81 2 16 VAL H 2 18 GLY H 4.000 . 5.000 4.145 4.031 4.239 . 0 0 "[ . 1 . 2 ]" 1
82 2 17 MET H 2 18 GLY H 2.500 . 2.900 2.682 2.641 2.721 . 0 0 "[ . 1 . 2 ]" 1
83 2 17 MET H 2 20 ILE H 4.000 . 5.000 4.899 4.717 5.037 0.037 20 0 "[ . 1 . 2 ]" 1
84 2 18 GLY H 2 19 ALA H 2.500 . 2.900 2.677 2.633 2.759 . 0 0 "[ . 1 . 2 ]" 1
85 2 18 GLY H 2 20 ILE H 4.000 . 5.000 4.209 4.052 4.358 . 0 0 "[ . 1 . 2 ]" 1
86 2 18 GLY H 2 21 LEU H 4.000 . 5.000 4.869 4.766 5.061 0.061 14 0 "[ . 1 . 2 ]" 1
87 2 19 ALA H 2 20 ILE H 2.500 . 2.900 2.680 2.620 2.778 . 0 0 "[ . 1 . 2 ]" 1
88 2 19 ALA H 2 21 LEU H 4.000 . 5.000 4.224 4.110 4.372 . 0 0 "[ . 1 . 2 ]" 1
89 2 19 ALA H 2 22 LEU H 4.000 . 5.000 4.857 4.744 5.020 0.020 21 0 "[ . 1 . 2 ]" 1
90 2 20 ILE H 2 21 LEU H 2.500 . 2.900 2.690 2.628 2.786 . 0 0 "[ . 1 . 2 ]" 1
91 2 20 ILE H 2 22 LEU H 4.000 . 5.000 4.186 4.121 4.358 . 0 0 "[ . 1 . 2 ]" 1
92 2 21 LEU H 2 22 LEU H 2.500 . 2.900 2.701 2.644 2.786 . 0 0 "[ . 1 . 2 ]" 1
93 2 21 LEU H 2 23 ILE H 4.000 . 5.000 4.198 4.070 4.387 . 0 0 "[ . 1 . 2 ]" 1
94 2 22 LEU H 2 25 LEU H 4.000 . 5.000 4.781 4.677 4.996 . 0 0 "[ . 1 . 2 ]" 1
95 2 23 ILE H 2 24 GLY H 2.500 . 2.900 2.676 2.559 2.736 . 0 0 "[ . 1 . 2 ]" 1
96 2 23 ILE H 2 25 LEU H 4.000 . 5.000 4.171 4.087 4.381 . 0 0 "[ . 1 . 2 ]" 1
97 2 24 GLY H 2 25 LEU H 2.500 . 2.900 2.692 2.616 2.793 . 0 0 "[ . 1 . 2 ]" 1
98 2 25 LEU H 2 26 ALA H 2.500 . 2.900 2.660 2.627 2.698 . 0 0 "[ . 1 . 2 ]" 1
99 2 25 LEU H 2 27 ALA H 4.000 . 5.000 4.159 4.071 4.265 . 0 0 "[ . 1 . 2 ]" 1
100 2 25 LEU H 2 28 LEU H 4.000 . 5.000 4.892 4.781 5.031 0.031 16 0 "[ . 1 . 2 ]" 1
101 2 26 ALA H 2 27 ALA H 2.500 . 2.900 2.700 2.650 2.768 . 0 0 "[ . 1 . 2 ]" 1
102 2 26 ALA H 2 28 LEU H 4.000 . 5.000 4.188 4.105 4.297 . 0 0 "[ . 1 . 2 ]" 1
103 2 27 ALA H 2 28 LEU H 2.500 . 2.900 2.647 2.589 2.709 . 0 0 "[ . 1 . 2 ]" 1
104 2 27 ALA H 2 30 ILE H 4.000 . 5.000 4.843 4.777 4.900 . 0 0 "[ . 1 . 2 ]" 1
105 2 28 LEU H 2 30 ILE H 4.000 . 5.000 4.186 4.110 4.251 . 0 0 "[ . 1 . 2 ]" 1
106 2 28 LEU H 2 31 TRP H 4.000 . 5.000 4.839 4.754 4.976 . 0 0 "[ . 1 . 2 ]" 1
107 2 30 ILE H 2 31 TRP H 2.500 . 2.900 2.684 2.619 2.726 . 0 0 "[ . 1 . 2 ]" 1
108 2 30 ILE H 2 32 LYS H 4.000 . 5.000 4.117 4.057 4.230 . 0 0 "[ . 1 . 2 ]" 1
109 2 31 TRP H 2 32 LYS H 2.500 . 2.900 2.668 2.620 2.726 . 0 0 "[ . 1 . 2 ]" 1
110 2 31 TRP H 2 33 LEU H 4.000 . 5.000 4.093 3.971 4.329 . 0 0 "[ . 1 . 2 ]" 1
111 2 32 LYS H 2 33 LEU H 2.500 . 2.900 2.668 2.596 2.734 . 0 0 "[ . 1 . 2 ]" 1
112 2 32 LYS O 2 36 THR HG1 1.870 . 1.990 1.857 1.740 2.039 0.049 16 0 "[ . 1 . 2 ]" 1
113 2 33 LEU H 2 34 LEU H 2.500 . 2.900 2.698 2.648 2.775 . 0 0 "[ . 1 . 2 ]" 1
114 2 33 LEU H 2 36 THR H 4.000 . 5.000 4.815 4.633 5.010 0.010 21 0 "[ . 1 . 2 ]" 1
115 2 34 LEU H 2 36 THR H 4.000 . 5.000 4.163 4.035 4.292 . 0 0 "[ . 1 . 2 ]" 1
116 2 34 LEU H 2 37 ILE H 4.000 . 5.000 4.845 4.683 5.041 0.041 17 0 "[ . 1 . 2 ]" 1
117 2 34 LEU O 2 38 HIS ND1 2.850 2.760 2.940 2.809 2.618 3.300 0.360 20 0 "[ . 1 . 2 ]" 1
118 2 36 THR H 2 37 ILE H 2.500 . 2.900 2.772 2.700 2.865 . 0 0 "[ . 1 . 2 ]" 1
119 2 36 THR H 2 38 HIS H 4.000 . 5.000 4.294 4.175 4.421 . 0 0 "[ . 1 . 2 ]" 1
120 2 37 ILE H 2 38 HIS H 2.500 . 2.900 2.725 2.581 2.855 . 0 0 "[ . 1 . 2 ]" 1
121 2 37 ILE H 2 39 ASP H 4.000 . 5.000 4.108 3.863 4.200 . 0 0 "[ . 1 . 2 ]" 1
122 2 38 HIS H 2 39 ASP H 3.000 . 3.500 2.635 2.436 2.702 . 0 0 "[ . 1 . 2 ]" 1
123 2 38 HIS H 2 40 ARG H 4.000 . 5.000 4.146 4.023 4.233 . 0 0 "[ . 1 . 2 ]" 1
124 2 39 ASP H 2 40 ARG H 3.000 . 3.500 2.650 2.575 2.730 . 0 0 "[ . 1 . 2 ]" 1
125 2 39 ASP H 2 41 LYS H 4.000 . 5.000 4.315 4.058 5.012 0.012 20 0 "[ . 1 . 2 ]" 1
126 2 40 ARG H 2 41 LYS H 2.500 . 2.900 2.699 2.524 2.884 . 0 0 "[ . 1 . 2 ]" 1
127 2 41 LYS H 2 42 GLU H 2.500 . 2.900 2.744 2.627 2.999 0.099 17 0 "[ . 1 . 2 ]" 1
stop_
save_
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