NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
535703 |
2wy2   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2wy2
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 108
_Distance_constraint_stats_list.Viol_count 76
_Distance_constraint_stats_list.Viol_total 254.418
_Distance_constraint_stats_list.Viol_max 0.098
_Distance_constraint_stats_list.Viol_rms 0.0062
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0523
_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 9 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
1 12 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
1 13 ILE 0.034 0.034 1 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
1 73 VAL 2.032 0.098 18 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
3 59 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
3 68 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
3 70 VAL 0.029 0.016 40 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
3 71 SER 0.077 0.047 27 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
3 74 LEU 0.141 0.091 13 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
3 75 VAL 1.663 0.098 36 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
3 78 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 6 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 7 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 8 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 9 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 10 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 11 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 12 MET 3.941 0.098 18 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 13 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 14 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 15 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 16 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 17 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 36 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 37 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 39 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 41 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 42 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 45 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 46 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 52 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 53 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 54 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 55 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 58 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 60 TYR 0.034 0.034 1 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
4 85 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
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 9 MET ME 4 17 LEU MD1 5.000 . 6.500 6.248 6.197 6.273 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
2 1 9 MET ME 4 17 LEU MD2 4.000 . 5.500 5.280 5.194 5.320 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
3 1 12 ILE MD 4 9 SER QB 5.000 . 6.500 4.544 4.190 4.899 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
4 1 12 ILE MD 4 10 ALA MB 4.000 . 6.000 3.775 3.556 4.182 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
5 1 12 ILE MD 4 12 MET QB 5.000 2.800 6.500 4.884 4.744 5.097 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
6 1 12 ILE MD 4 12 MET ME 5.000 . 7.000 5.818 4.770 6.561 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
7 1 13 ILE MD 4 9 SER HA 3.000 . 4.000 2.392 2.026 2.866 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
8 1 13 ILE MD 4 58 ILE MG 3.000 . 4.500 1.921 1.914 2.004 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
9 1 13 ILE MD 4 60 TYR QD 4.000 . 6.500 5.622 5.589 5.798 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
10 1 13 ILE MD 4 60 TYR QE 3.000 . 4.000 3.917 3.857 4.034 0.034 1 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
11 1 73 VAL H 4 12 MET ME 5.000 . 6.500 6.069 5.698 6.531 0.031 22 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
12 1 73 VAL QG 4 13 SER QB 5.000 . 6.500 5.568 5.444 5.854 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
13 1 73 VAL MG1 4 12 MET ME 4.000 . 6.000 4.192 3.719 4.729 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
14 1 73 VAL MG1 4 12 MET QG 5.000 . 6.500 5.408 4.826 5.563 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
15 1 73 VAL MG1 4 13 SER HA 4.000 . 6.500 5.886 5.873 5.897 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
16 1 73 VAL MG2 4 12 MET ME 4.000 . 6.500 6.097 5.691 6.361 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
17 1 73 VAL MG2 4 12 MET QG 5.000 . 7.500 7.452 6.855 7.598 0.098 18 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
18 3 59 ILE MD 4 11 GLY QA 4.000 . 5.500 3.620 3.339 3.833 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
19 3 59 ILE MD 4 12 MET HA 3.000 . 4.000 3.062 2.885 3.264 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
20 3 59 ILE MD 4 12 MET QB 3.000 . 4.500 1.906 1.873 1.949 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
21 3 59 ILE MD 4 12 MET ME 4.000 . 6.000 3.178 2.202 3.899 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
22 3 59 ILE MD 4 15 SER HA 5.000 . 6.500 4.592 4.498 4.664 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
23 3 68 MET ME 4 16 LEU QD 2.500 . 3.700 2.167 2.167 2.167 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
24 3 68 MET ME 4 16 LEU HG 4.000 . 5.200 4.443 4.443 4.443 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
25 3 68 MET ME 4 85 VAL HB 4.000 . 5.500 5.085 5.085 5.085 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
26 3 68 MET ME 4 85 VAL MG1 3.000 . 4.500 4.321 4.321 4.321 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
27 3 68 MET ME 4 85 VAL MG2 4.000 . 5.500 3.484 3.484 3.484 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
28 3 68 MET QG 4 16 LEU QD 4.000 . 5.200 3.974 3.974 3.974 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
29 3 70 VAL H 4 12 MET ME 5.000 . 6.500 5.473 4.833 6.516 0.016 40 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
30 3 70 VAL QG 4 12 MET ME 3.000 . 4.500 2.293 1.819 3.054 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
31 3 71 SER H 4 12 MET ME 5.000 . 6.500 5.560 5.014 6.547 0.047 27 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
32 3 74 LEU MD1 4 12 MET ME 3.000 . 4.500 4.160 3.786 4.591 0.091 13 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
33 3 74 LEU MD1 4 12 MET QG 5.000 . 6.500 4.791 4.576 5.656 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
34 3 74 LEU MD2 4 12 MET ME 3.000 . 4.500 2.113 1.880 2.575 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
35 3 74 LEU MD2 4 12 MET QG 4.000 . 5.500 3.105 2.878 3.918 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
36 3 75 VAL H 4 12 MET ME 5.000 . 6.500 5.646 5.305 5.989 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
37 3 75 VAL MG1 4 12 MET ME 4.000 . 6.000 5.828 4.901 6.098 0.098 36 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
38 3 75 VAL MG2 4 12 MET ME 5.000 . 6.500 4.020 3.613 4.327 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
39 3 78 GLN QE 4 12 MET ME 4.000 . 6.000 4.376 2.616 5.805 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
40 4 6 LEU HA 4 7 PHE QD 5.000 . 7.000 3.747 3.691 3.870 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
41 4 6 LEU QB 4 7 PHE H 3.000 . 4.000 2.924 2.912 2.943 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
42 4 6 LEU HG 4 7 PHE H 4.000 . 6.000 4.152 4.136 4.179 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
43 4 7 PHE H 4 7 PHE QD 5.000 . 7.000 2.933 2.891 3.018 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
44 4 7 PHE H 4 8 CYS H 4.000 . 5.000 4.429 4.414 4.539 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
45 4 7 PHE H 4 53 LEU H 4.000 . 6.000 4.350 4.313 4.382 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
46 4 7 PHE H 4 55 GLY H 3.000 . 4.500 3.490 3.473 3.511 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
47 4 7 PHE H 4 58 ILE MD 5.000 . 7.500 3.796 3.777 3.813 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
48 4 7 PHE HA 4 7 PHE QE 5.000 . 7.000 4.488 4.437 4.503 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
49 4 7 PHE HA 4 8 CYS H 3.000 . 4.000 2.166 2.146 2.281 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
50 4 7 PHE HA 4 36 ALA HA 5.000 . 7.000 4.339 4.313 4.410 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
51 4 7 PHE HA 4 36 ALA MB 4.000 . 6.000 4.671 4.647 4.740 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
52 4 7 PHE HA 4 37 PHE H 4.000 . 6.000 2.687 2.653 2.760 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
53 4 7 PHE HA 4 39 GLU HA 4.000 . 5.500 4.298 4.235 4.323 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
54 4 7 PHE HA 4 54 LEU QD 4.000 . 6.000 4.945 4.886 4.969 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
55 4 7 PHE HA 4 58 ILE MD 4.000 . 6.000 4.300 4.247 4.329 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
56 4 7 PHE QB 4 8 CYS H 5.000 . 7.000 2.667 2.640 2.778 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
57 4 7 PHE QB 4 39 GLU HA 4.000 . 5.500 2.220 2.194 2.245 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
58 4 7 PHE QB 4 39 GLU QB 5.000 . 7.000 3.013 3.003 3.027 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
59 4 7 PHE QB 4 54 LEU QD 4.000 . 6.000 2.445 2.380 2.475 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
60 4 7 PHE QB 4 58 ILE MD 3.000 . 4.500 2.392 2.369 2.413 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
61 4 7 PHE QD 4 8 CYS H 5.000 . 6.000 3.557 3.513 3.605 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
62 4 7 PHE QD 4 37 PHE H 5.000 . 7.000 3.981 3.862 4.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
63 4 7 PHE QD 4 37 PHE QB 5.000 . 7.000 2.484 2.384 2.546 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
64 4 7 PHE QD 4 39 GLU HA 5.000 . 7.000 2.896 2.845 2.997 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
65 4 7 PHE QD 4 39 GLU QB 5.000 . 7.000 4.425 4.390 4.482 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
66 4 7 PHE QD 4 52 VAL QG 3.000 . 4.500 2.361 2.306 2.395 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
67 4 7 PHE QD 4 54 LEU QD 4.000 . 6.000 2.531 2.468 2.565 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
68 4 7 PHE QE 4 37 PHE QB 5.000 . 7.000 2.375 2.284 2.424 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
69 4 7 PHE QE 4 41 LEU QB 5.000 . 7.000 2.706 2.675 2.732 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
70 4 7 PHE QE 4 42 ALA MB 5.000 . 7.500 3.580 3.553 3.603 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
71 4 7 PHE QE 4 45 LYS H 5.000 . 7.000 4.151 4.100 4.209 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
72 4 7 PHE QE 4 45 LYS QB 5.000 . 7.000 2.552 2.511 2.589 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
73 4 7 PHE QE 4 46 GLY H 5.000 . 7.000 3.975 3.944 3.994 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
74 4 7 PHE QE 4 52 VAL QG 4.000 . 6.000 1.994 1.961 2.029 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
75 4 7 PHE QE 4 54 LEU QD 5.000 . 7.500 3.999 3.958 4.034 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
76 4 7 PHE HZ 4 42 ALA MB 5.000 . 7.500 4.143 4.100 4.179 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
77 4 7 PHE HZ 4 45 LYS QB 5.000 . 7.000 2.608 2.566 2.631 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
78 4 7 PHE HZ 4 46 GLY H 5.000 . 7.000 2.988 2.970 3.022 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
79 4 7 PHE HZ 4 46 GLY QA 5.000 . 7.000 2.851 2.823 2.877 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
80 4 7 PHE HZ 4 52 VAL QG 5.000 . 7.500 3.518 3.501 3.553 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
81 4 8 CYS H 4 11 GLY H 5.000 . 7.500 4.924 4.477 5.088 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
82 4 8 CYS H 4 37 PHE H 3.000 . 4.500 3.951 3.875 4.071 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
83 4 8 CYS H 4 39 GLU H 3.000 . 4.500 3.122 3.033 3.192 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
84 4 8 CYS H 4 41 LEU H 5.000 . 7.500 6.079 6.001 6.143 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
85 4 8 CYS H 4 42 ALA H 5.000 . 7.500 6.773 6.699 6.851 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
86 4 8 CYS QB 4 9 SER H 3.000 . 4.000 2.411 2.188 2.452 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
87 4 8 CYS QB 4 10 ALA H 5.000 . 7.000 3.993 3.564 4.082 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
88 4 8 CYS QB 4 14 THR HB 5.000 . 7.000 3.240 3.022 3.474 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
89 4 8 CYS QB 4 14 THR MG 3.000 . 4.500 3.393 3.349 3.529 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
90 4 8 CYS QB 4 36 ALA MB 4.000 . 6.000 4.692 4.493 5.004 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
91 4 9 SER H 4 10 ALA H 4.000 . 6.000 2.932 2.646 3.023 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
92 4 9 SER H 4 58 ILE MG 5.000 . 7.500 4.009 3.660 4.428 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
93 4 9 SER QB 4 39 GLU QB 5.000 . 7.000 5.062 4.694 5.408 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
94 4 9 SER QB 4 39 GLU QG 5.000 . 7.000 3.526 3.098 3.906 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
95 4 9 SER QB 4 58 ILE MG 4.000 . 6.000 4.356 3.963 4.857 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
96 4 10 ALA H 4 10 ALA MB 3.000 . 4.500 2.239 2.205 2.504 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
97 4 10 ALA H 4 11 GLY H 5.000 . 7.500 2.090 1.808 2.153 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
98 4 10 ALA H 4 12 MET H 4.000 . 6.000 3.698 3.506 3.788 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
99 4 10 ALA H 4 14 THR H 5.000 . 7.500 6.122 5.825 6.211 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
100 4 10 ALA H 4 39 GLU H 5.000 . 7.500 4.862 4.455 4.979 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
101 4 10 ALA MB 4 11 GLY H 4.000 . 6.500 2.741 2.651 3.094 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
102 4 10 ALA MB 4 12 MET QG 4.000 . 6.000 5.050 4.836 5.188 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
103 4 12 MET H 4 14 THR H 4.000 . 5.000 3.347 3.271 3.415 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
104 4 12 MET H 4 15 SER H 5.000 . 7.500 4.228 4.090 4.342 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
105 4 12 MET QB 4 13 SER QB 5.000 . 7.000 3.935 3.547 4.373 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
106 4 12 MET QG 4 13 SER HA 5.000 . 7.000 3.526 3.359 3.754 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
107 4 13 SER H 4 14 THR H 5.000 . 7.500 2.939 2.897 2.984 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
108 4 14 THR H 4 15 SER H 3.000 . 4.500 2.029 2.016 2.118 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
stop_
save_
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