NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
605381 |
2nbv   |
25995 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nbv
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 32
_Distance_constraint_stats_list.Viol_count 168
_Distance_constraint_stats_list.Viol_total 269.768
_Distance_constraint_stats_list.Viol_max 1.742
_Distance_constraint_stats_list.Viol_rms 0.0953
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0211
_Distance_constraint_stats_list.Viol_average_violations_only 0.0803
_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 56 LEU 0.165 0.058 15 0 "[ . 1 . 2]"
1 73 LEU 0.271 0.271 4 0 "[ . 1 . 2]"
1 74 ILE 0.830 0.081 16 0 "[ . 1 . 2]"
1 75 ILE 1.466 0.127 7 0 "[ . 1 . 2]"
1 76 PHE 1.463 0.103 20 0 "[ . 1 . 2]"
1 78 ASP 8.034 1.742 11 1 "[ . 1+ . 2]"
1 79 ASP 0.572 0.081 19 0 "[ . 1 . 2]"
1 98 PHE 0.687 0.092 8 0 "[ . 1 . 2]"
1 100 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 101 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 THR 3.027 1.423 11 1 "[ . 1+ . 2]"
2 16 LYS 4.228 1.742 11 1 "[ . 1+ . 2]"
2 52 ALA 1.909 0.103 20 0 "[ . 1 . 2]"
2 53 GLY 1.466 0.127 7 0 "[ . 1 . 2]"
2 54 LYS 1.178 0.271 4 0 "[ . 1 . 2]"
2 55 ILE 0.329 0.058 15 0 "[ . 1 . 2]"
2 72 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 73 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 74 HIS 1.351 0.130 2 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 78 ASP QB 2 14 THR H 6.000 . 6.500 6.651 6.511 7.923 1.423 11 1 "[ . 1+ . 2]" 1
2 1 78 ASP QB 2 16 LYS H 6.000 . 6.500 6.711 6.541 8.242 1.742 11 1 "[ . 1+ . 2]" 1
3 1 76 PHE QE 2 52 ALA H 5.000 . 5.500 5.573 5.528 5.603 0.103 20 0 "[ . 1 . 2]" 1
4 1 98 PHE QB 2 52 ALA H 5.000 . 5.500 5.173 4.727 5.592 0.092 8 0 "[ . 1 . 2]" 1
5 1 98 PHE QD 2 52 ALA H 5.000 . 5.500 4.615 4.249 4.896 . 0 0 "[ . 1 . 2]" 1
6 1 98 PHE QE 2 52 ALA H 5.000 . 5.500 5.332 4.559 5.556 0.056 8 0 "[ . 1 . 2]" 1
7 1 100 ALA MB 2 52 ALA H 5.000 . 5.500 3.211 2.422 3.963 . 0 0 "[ . 1 . 2]" 1
8 1 73 LEU QD 2 53 GLY H 5.000 . 5.500 4.584 4.333 5.267 . 0 0 "[ . 1 . 2]" 1
9 1 75 ILE MD 2 53 GLY H 5.000 . 5.500 4.536 4.151 4.911 . 0 0 "[ . 1 . 2]" 1
10 1 75 ILE MG 2 53 GLY H 5.000 . 5.500 5.567 5.379 5.627 0.127 7 0 "[ . 1 . 2]" 1
11 1 76 PHE QE 2 53 GLY H 5.000 . 5.500 3.661 3.244 4.352 . 0 0 "[ . 1 . 2]" 1
12 1 98 PHE QD 2 53 GLY H 5.000 . 5.500 3.913 3.195 4.282 . 0 0 "[ . 1 . 2]" 1
13 1 98 PHE QE 2 53 GLY H 5.000 . 5.500 3.079 2.795 3.528 . 0 0 "[ . 1 . 2]" 1
14 1 73 LEU QD 2 54 LYS H 5.000 . 5.500 4.582 4.086 5.771 0.271 4 0 "[ . 1 . 2]" 1
15 1 74 ILE HB 2 54 LYS H 5.000 . 5.500 4.388 3.928 4.876 . 0 0 "[ . 1 . 2]" 1
16 1 74 ILE MD 2 54 LYS H 5.000 . 5.500 4.758 3.732 5.581 0.081 16 0 "[ . 1 . 2]" 1
17 1 74 ILE MG 2 54 LYS H 5.000 . 5.500 5.486 5.185 5.580 0.080 14 0 "[ . 1 . 2]" 1
18 1 75 ILE MD 2 54 LYS H 6.000 . 6.500 6.213 5.798 6.491 . 0 0 "[ . 1 . 2]" 1
19 1 76 PHE QD 2 54 LYS H 5.000 . 5.500 4.611 3.702 5.401 . 0 0 "[ . 1 . 2]" 1
20 1 76 PHE QE 2 54 LYS H 5.000 . 5.500 3.572 2.445 4.955 . 0 0 "[ . 1 . 2]" 1
21 1 98 PHE QE 2 54 LYS H 5.000 . 5.500 5.376 4.946 5.581 0.081 13 0 "[ . 1 . 2]" 1
22 1 56 LEU QD 2 55 ILE H 5.000 . 5.500 5.385 5.080 5.558 0.058 15 0 "[ . 1 . 2]" 1
23 1 74 ILE HB 2 55 ILE H 5.000 . 5.500 4.858 4.417 5.228 . 0 0 "[ . 1 . 2]" 1
24 1 74 ILE QG 2 55 ILE H 5.000 . 5.500 4.878 4.403 5.536 0.036 16 0 "[ . 1 . 2]" 1
25 1 74 ILE MD 2 55 ILE H 5.000 . 5.500 3.080 2.675 3.798 . 0 0 "[ . 1 . 2]" 1
26 1 74 ILE MG 2 55 ILE H 5.000 . 5.500 5.314 4.949 5.531 0.031 3 0 "[ . 1 . 2]" 1
27 1 100 ALA HA 2 72 THR H 5.000 . 5.500 4.170 3.589 4.422 . 0 0 "[ . 1 . 2]" 1
28 1 100 ALA MB 2 72 THR H 5.000 . 5.500 4.193 3.668 4.948 . 0 0 "[ . 1 . 2]" 1
29 1 101 GLY QA 2 72 THR H 5.000 . 5.500 3.586 2.891 4.597 . 0 0 "[ . 1 . 2]" 1
30 1 100 ALA MB 2 73 VAL H 6.000 . 6.500 4.416 3.782 5.100 . 0 0 "[ . 1 . 2]" 1
31 1 78 ASP OD1 2 74 HIS HE2 1.800 . 1.800 1.824 1.742 1.930 0.130 2 0 "[ . 1 . 2]" 1
32 1 79 ASP OD1 2 74 HIS HD1 1.800 . 1.800 1.776 1.719 1.817 0.081 19 0 "[ . 1 . 2]" 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 64
_Distance_constraint_stats_list.Viol_count 34
_Distance_constraint_stats_list.Viol_total 36.487
_Distance_constraint_stats_list.Viol_max 0.131
_Distance_constraint_stats_list.Viol_rms 0.0099
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0537
_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 53 ASP 1.091 0.125 14 0 "[ . 1 . 2]"
1 54 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 80 CYS 0.248 0.131 20 0 "[ . 1 . 2]"
1 81 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 LYS 0.379 0.096 7 0 "[ . 1 . 2]"
1 98 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 99 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 100 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 101 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 102 SER 0.107 0.042 4 0 "[ . 1 . 2]"
1 103 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 104 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 10 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 12 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 19 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 20 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 52 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 54 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 55 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 61 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 63 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 64 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 65 HIS 0.107 0.042 4 0 "[ . 1 . 2]"
2 66 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 67 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 68 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 69 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 70 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 71 LEU 0.248 0.131 20 0 "[ . 1 . 2]"
2 72 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 73 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 75 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 76 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 77 ILE 1.091 0.125 14 0 "[ . 1 . 2]"
2 78 LYS 0.379 0.096 7 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 78 ASP H 2 20 GLU CB 23.000 . 23.000 19.484 19.072 19.918 . 0 0 "[ . 1 . 2]" 2
2 1 79 ASP H 2 20 GLU CB 23.000 . 23.000 18.232 17.516 18.740 . 0 0 "[ . 1 . 2]" 2
3 1 80 CYS H 2 20 GLU CB 23.000 . 23.000 19.115 18.783 20.012 . 0 0 "[ . 1 . 2]" 2
4 1 81 GLU H 2 20 GLU CB 23.000 . 23.000 21.448 20.672 21.781 . 0 0 "[ . 1 . 2]" 2
5 1 98 PHE H 2 20 GLU CB 23.000 . 23.000 19.751 19.167 20.254 . 0 0 "[ . 1 . 2]" 2
6 1 99 LYS H 2 20 GLU CB 23.000 . 23.000 16.754 16.031 17.194 . 0 0 "[ . 1 . 2]" 2
7 1 100 ALA H 2 20 GLU CB 23.000 . 23.000 15.071 14.465 15.580 . 0 0 "[ . 1 . 2]" 2
8 1 101 GLY H 2 20 GLU CB 23.000 . 23.000 13.285 11.859 15.233 . 0 0 "[ . 1 . 2]" 2
9 1 103 LYS H 2 20 GLU CB 23.000 . 23.000 18.327 17.155 19.221 . 0 0 "[ . 1 . 2]" 2
10 1 54 ASP H 2 77 ILE CB 23.000 . 23.000 13.710 13.192 14.324 . 0 0 "[ . 1 . 2]" 2
11 1 55 SER H 2 77 ILE CB 23.000 . 23.000 12.567 12.115 12.975 . 0 0 "[ . 1 . 2]" 2
12 1 56 LEU H 2 77 ILE CB 23.000 . 23.000 12.115 11.755 12.585 . 0 0 "[ . 1 . 2]" 2
13 1 98 PHE H 2 77 ILE CB 23.000 . 23.000 22.176 21.742 22.673 . 0 0 "[ . 1 . 2]" 2
14 1 99 LYS H 2 77 ILE CB 23.000 . 23.000 18.571 18.058 19.467 . 0 0 "[ . 1 . 2]" 2
15 1 100 ALA H 2 77 ILE CB 23.000 . 23.000 18.484 17.232 19.764 . 0 0 "[ . 1 . 2]" 2
16 1 101 GLY H 2 77 ILE CB 23.000 . 23.000 20.036 19.261 20.954 . 0 0 "[ . 1 . 2]" 2
17 1 80 CYS H 2 71 LEU CB 15.000 . 15.000 14.794 14.346 15.131 0.131 20 0 "[ . 1 . 2]" 2
18 1 98 PHE H 2 71 LEU CB 15.000 . 15.000 12.239 11.738 12.703 . 0 0 "[ . 1 . 2]" 2
19 1 99 LYS H 2 71 LEU CB 15.000 . 15.000 11.171 10.438 11.839 . 0 0 "[ . 1 . 2]" 2
20 1 100 ALA H 2 71 LEU CB 15.000 . 15.000 8.859 8.238 9.439 . 0 0 "[ . 1 . 2]" 2
21 1 103 LYS H 2 71 LEU CB 15.000 . 15.000 9.576 8.673 10.571 . 0 0 "[ . 1 . 2]" 2
22 1 104 ARG H 2 71 LEU CB 15.000 . 15.000 13.173 12.555 13.824 . 0 0 "[ . 1 . 2]" 2
23 1 75 ILE H 2 71 LEU CB 23.000 . 23.000 18.068 17.583 18.552 . 0 0 "[ . 1 . 2]" 2
24 1 76 PHE H 2 71 LEU CB 23.000 . 23.000 15.329 14.840 15.979 . 0 0 "[ . 1 . 2]" 2
25 1 78 ASP H 2 71 LEU CB 23.000 . 23.000 17.325 16.826 17.988 . 0 0 "[ . 1 . 2]" 2
26 1 79 ASP H 2 71 LEU CB 23.000 . 23.000 14.950 14.201 15.740 . 0 0 "[ . 1 . 2]" 2
27 1 83 LYS H 2 71 LEU CB 23.000 . 23.000 20.789 19.970 21.387 . 0 0 "[ . 1 . 2]" 2
28 1 97 LYS H 2 71 LEU CB 23.000 . 23.000 16.510 15.905 17.100 . 0 0 "[ . 1 . 2]" 2
29 1 53 ASP CB 2 77 ILE H 15.000 . 15.000 15.055 15.006 15.125 0.125 14 0 "[ . 1 . 2]" 2
30 1 53 ASP CB 2 78 LYS H 15.000 . 15.000 13.464 12.961 14.139 . 0 0 "[ . 1 . 2]" 2
31 1 97 LYS CB 2 9 LYS H 23.000 . 23.000 22.188 21.599 22.720 . 0 0 "[ . 1 . 2]" 2
32 1 97 LYS CB 2 10 VAL H 23.000 . 23.000 21.874 21.301 22.253 . 0 0 "[ . 1 . 2]" 2
33 1 97 LYS CB 2 12 VAL H 23.000 . 23.000 19.362 18.776 19.776 . 0 0 "[ . 1 . 2]" 2
34 1 97 LYS CB 2 13 LYS H 23.000 . 23.000 16.535 16.030 16.989 . 0 0 "[ . 1 . 2]" 2
35 1 97 LYS CB 2 14 THR H 23.000 . 23.000 18.401 17.857 18.797 . 0 0 "[ . 1 . 2]" 2
36 1 97 LYS CB 2 17 GLU H 23.000 . 23.000 21.177 20.509 21.719 . 0 0 "[ . 1 . 2]" 2
37 1 97 LYS CB 2 18 LYS H 23.000 . 23.000 20.221 19.803 21.038 . 0 0 "[ . 1 . 2]" 2
38 1 97 LYS CB 2 19 GLU H 23.000 . 23.000 20.490 19.909 21.211 . 0 0 "[ . 1 . 2]" 2
39 1 97 LYS CB 2 67 ILE H 23.000 . 23.000 19.635 18.996 20.353 . 0 0 "[ . 1 . 2]" 2
40 1 97 LYS CB 2 68 HIS H 23.000 . 23.000 17.928 17.310 18.618 . 0 0 "[ . 1 . 2]" 2
41 1 97 LYS CB 2 69 ASP H 23.000 . 23.000 18.604 17.619 19.638 . 0 0 "[ . 1 . 2]" 2
42 1 97 LYS CB 2 70 GLY H 23.000 . 23.000 18.919 17.607 19.961 . 0 0 "[ . 1 . 2]" 2
43 1 97 LYS CB 2 71 LEU H 23.000 . 23.000 17.195 16.545 17.717 . 0 0 "[ . 1 . 2]" 2
44 1 97 LYS CB 2 72 THR H 23.000 . 23.000 13.075 12.505 13.563 . 0 0 "[ . 1 . 2]" 2
45 1 97 LYS CB 2 73 VAL H 23.000 . 23.000 15.440 14.849 15.863 . 0 0 "[ . 1 . 2]" 2
46 1 97 LYS CB 2 75 LEU H 23.000 . 23.000 17.215 16.491 17.923 . 0 0 "[ . 1 . 2]" 2
47 1 97 LYS CB 2 76 VAL H 23.000 . 23.000 19.754 19.394 20.136 . 0 0 "[ . 1 . 2]" 2
48 1 97 LYS CB 2 77 ILE H 23.000 . 23.000 21.648 21.093 22.189 . 0 0 "[ . 1 . 2]" 2
49 1 97 LYS CB 2 78 LYS H 23.000 . 23.000 22.750 21.928 23.096 0.096 7 0 "[ . 1 . 2]" 2
50 1 102 SER CB 2 65 HIS H 15.000 . 15.000 14.579 13.396 15.042 0.042 4 0 "[ . 1 . 2]" 2
51 1 102 SER CB 2 66 GLY H 15.000 . 15.000 13.545 12.367 14.176 . 0 0 "[ . 1 . 2]" 2
52 1 102 SER CB 2 67 ILE H 15.000 . 15.000 12.980 12.013 13.765 . 0 0 "[ . 1 . 2]" 2
53 1 102 SER CB 2 68 HIS H 15.000 . 15.000 10.054 8.748 10.836 . 0 0 "[ . 1 . 2]" 2
54 1 102 SER CB 2 69 ASP H 15.000 . 15.000 10.374 9.197 11.501 . 0 0 "[ . 1 . 2]" 2
55 1 102 SER CB 2 52 ALA H 23.000 . 23.000 10.656 9.833 11.602 . 0 0 "[ . 1 . 2]" 2
56 1 102 SER CB 2 54 LYS H 23.000 . 23.000 12.884 12.160 13.518 . 0 0 "[ . 1 . 2]" 2
57 1 102 SER CB 2 55 ILE H 23.000 . 23.000 16.481 15.685 17.024 . 0 0 "[ . 1 . 2]" 2
58 1 102 SER CB 2 61 THR H 23.000 . 23.000 18.376 17.047 19.747 . 0 0 "[ . 1 . 2]" 2
59 1 102 SER CB 2 63 ILE H 23.000 . 23.000 17.612 16.488 18.303 . 0 0 "[ . 1 . 2]" 2
60 1 102 SER CB 2 64 GLN H 23.000 . 23.000 16.126 15.231 17.080 . 0 0 "[ . 1 . 2]" 2
61 1 102 SER CB 2 70 GLY H 23.000 . 23.000 11.193 9.225 12.643 . 0 0 "[ . 1 . 2]" 2
62 1 102 SER CB 2 71 LEU H 23.000 . 23.000 10.722 9.754 11.680 . 0 0 "[ . 1 . 2]" 2
63 1 102 SER CB 2 72 THR H 23.000 . 23.000 8.210 7.692 9.200 . 0 0 "[ . 1 . 2]" 2
64 1 102 SER CB 2 73 VAL H 23.000 . 23.000 12.303 11.756 12.897 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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