NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372817 |
1dg2   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dg2
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 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 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 2 CYS SG 1 8 CYS SG . . 2.500 2.001 1.999 2.002 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS CB 1 8 CYS SG . . 3.500 3.105 3.102 3.110 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS SG 1 8 CYS CB . . 3.500 3.140 3.136 3.143 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS SG 1 15 CYS SG . . 2.500 2.006 2.006 2.007 . 0 0 "[ . 1 . 2]" 1
5 1 3 CYS CB 1 15 CYS SG . . 3.500 3.194 3.192 3.196 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS SG 1 15 CYS CB . . 3.500 3.112 3.111 3.114 . 0 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 130
_Distance_constraint_stats_list.Viol_count 269
_Distance_constraint_stats_list.Viol_total 556.564
_Distance_constraint_stats_list.Viol_max 0.902
_Distance_constraint_stats_list.Viol_rms 0.0581
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0107
_Distance_constraint_stats_list.Viol_average_violations_only 0.1035
_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 1 GLY 3.054 0.173 18 0 "[ . 1 . 2]"
1 2 CYS 3.971 0.173 18 0 "[ . 1 . 2]"
1 3 CYS 2.668 0.172 18 0 "[ . 1 . 2]"
1 4 SER 5.959 0.902 16 5 "[ *. 1 - *+ * 2]"
1 5 TYR 5.267 0.237 1 0 "[ . 1 . 2]"
1 6 PRO 1.167 0.083 15 0 "[ . 1 . 2]"
1 7 PRO 9.691 0.443 3 0 "[ . 1 . 2]"
1 8 CYS 13.770 0.443 3 0 "[ . 1 . 2]"
1 9 PHE 2.112 0.172 18 0 "[ . 1 . 2]"
1 10 ALA 0.377 0.036 8 0 "[ . 1 . 2]"
1 11 THR 0.037 0.014 6 0 "[ . 1 . 2]"
1 12 ASN 0.017 0.010 1 0 "[ . 1 . 2]"
1 13 PRO 0.394 0.068 6 0 "[ . 1 . 2]"
1 14 ASP 0.016 0.010 1 0 "[ . 1 . 2]"
1 15 CYS 0.677 0.071 3 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 2 CYS HA 1 3 CYS H . 3.000 3.800 3.620 3.617 3.622 . 0 0 "[ . 1 . 2]" 2
2 1 9 PHE HA 1 10 ALA H . 3.000 3.800 3.606 3.601 3.609 . 0 0 "[ . 1 . 2]" 2
3 1 11 THR H 1 11 THR HA . 2.500 3.200 3.022 3.021 3.023 . 0 0 "[ . 1 . 2]" 2
4 1 11 THR H 1 12 ASN H . . 3.300 2.542 2.513 2.569 . 0 0 "[ . 1 . 2]" 2
5 1 11 THR HA 1 12 ASN H . 2.800 3.800 3.582 3.544 3.631 . 0 0 "[ . 1 . 2]" 2
6 1 14 ASP HA 1 15 CYS H . 3.000 3.800 3.605 3.599 3.619 . 0 0 "[ . 1 . 2]" 2
7 1 5 TYR HA 1 6 PRO HA . 3.500 5.000 4.600 4.588 4.606 . 0 0 "[ . 1 . 2]" 2
8 1 5 TYR HA 1 6 PRO QD . . 4.000 2.093 2.086 2.097 . 0 0 "[ . 1 . 2]" 2
9 1 6 PRO HA 1 7 PRO HA . 3.500 5.000 4.895 4.827 4.951 . 0 0 "[ . 1 . 2]" 2
10 1 6 PRO HA 1 7 PRO QD . . 4.000 3.700 3.698 3.704 . 0 0 "[ . 1 . 2]" 2
11 1 6 PRO QD 1 7 PRO QD . . 4.000 2.572 2.513 2.647 . 0 0 "[ . 1 . 2]" 2
12 1 12 ASN HA 1 13 PRO HA . 3.500 5.000 4.670 4.645 4.678 . 0 0 "[ . 1 . 2]" 2
13 1 12 ASN HA 1 13 PRO QD . . 3.154 2.109 2.098 2.112 . 0 0 "[ . 1 . 2]" 2
14 1 1 GLY QA 1 2 CYS H 2.576 2.367 3.105 2.214 2.194 2.256 0.173 18 0 "[ . 1 . 2]" 2
15 1 2 CYS H 1 2 CYS HA 3.114 2.700 3.200 2.967 2.950 2.982 . 0 0 "[ . 1 . 2]" 2
16 1 2 CYS H 1 2 CYS HB3 2.535 . 2.635 2.654 2.646 2.665 0.030 6 0 "[ . 1 . 2]" 2
17 1 2 CYS HA 1 2 CYS HB3 2.817 . 3.121 3.077 3.073 3.080 . 0 0 "[ . 1 . 2]" 2
18 1 2 CYS H 1 2 CYS HB2 2.600 . 2.722 2.656 2.624 2.703 . 0 0 "[ . 1 . 2]" 2
19 1 2 CYS HA 1 2 CYS HB2 2.571 . 2.664 2.512 2.508 2.518 . 0 0 "[ . 1 . 2]" 2
20 1 1 GLY QA 1 3 CYS H 4.160 . 5.003 4.064 3.909 4.375 . 0 0 "[ . 1 . 2]" 2
21 1 2 CYS H 1 3 CYS H 3.221 . 3.417 2.770 2.710 2.811 . 0 0 "[ . 1 . 2]" 2
22 1 2 CYS HB2 1 3 CYS H 3.471 . 3.971 3.892 3.886 3.903 . 0 0 "[ . 1 . 2]" 2
23 1 3 CYS H 1 3 CYS HA 2.804 2.615 2.966 2.939 2.932 2.946 . 0 0 "[ . 1 . 2]" 2
24 1 3 CYS H 1 3 CYS HB2 2.230 . 2.530 2.563 2.555 2.570 0.040 7 0 "[ . 1 . 2]" 2
25 1 3 CYS HA 1 3 CYS HB2 2.442 . 3.142 3.085 3.083 3.086 . 0 0 "[ . 1 . 2]" 2
26 1 3 CYS H 1 3 CYS HB3 3.015 . 3.715 3.693 3.691 3.696 . 0 0 "[ . 1 . 2]" 2
27 1 3 CYS HA 1 3 CYS HB3 2.353 . 2.653 2.528 2.526 2.532 . 0 0 "[ . 1 . 2]" 2
28 1 3 CYS H 1 4 SER H 2.796 . 2.908 2.829 2.804 2.855 . 0 0 "[ . 1 . 2]" 2
29 1 3 CYS HA 1 4 SER H 3.123 3.023 3.623 3.525 3.509 3.549 . 0 0 "[ . 1 . 2]" 2
30 1 3 CYS HB2 1 4 SER H 3.120 . 3.298 3.198 3.145 3.228 . 0 0 "[ . 1 . 2]" 2
31 1 3 CYS HB3 1 4 SER H 3.724 . 4.224 4.025 3.981 4.048 . 0 0 "[ . 1 . 2]" 2
32 1 4 SER H 1 4 SER HB3 2.911 . 3.751 3.428 2.616 3.767 0.016 11 0 "[ . 1 . 2]" 2
33 1 4 SER HA 1 4 SER HB3 2.378 . 2.678 2.558 2.461 3.081 0.403 7 0 "[ . 1 . 2]" 2
34 1 4 SER H 1 4 SER HB2 2.729 . 2.883 2.891 2.528 3.785 0.902 16 5 "[ *. 1 - *+ * 2]" 2
35 1 4 SER HA 1 4 SER HB2 2.567 . 3.267 2.869 2.443 3.083 . 0 0 "[ . 1 . 2]" 2
36 1 2 CYS HA 1 5 TYR HB3 4.000 . 5.000 3.095 3.036 3.145 . 0 0 "[ . 1 . 2]" 2
37 1 4 SER H 1 5 TYR H 2.478 . 2.577 2.445 2.430 2.471 . 0 0 "[ . 1 . 2]" 2
38 1 4 SER HA 1 5 TYR H 3.056 2.600 3.556 3.550 3.535 3.563 0.007 20 0 "[ . 1 . 2]" 2
39 1 5 TYR H 1 5 TYR HA 2.863 2.600 3.105 3.012 3.001 3.022 . 0 0 "[ . 1 . 2]" 2
40 1 4 SER H 1 5 TYR HB2 3.812 . 4.812 4.836 4.792 4.868 0.056 20 0 "[ . 1 . 2]" 2
41 1 5 TYR H 1 5 TYR HB2 2.567 . 2.767 2.735 2.698 2.766 . 0 0 "[ . 1 . 2]" 2
42 1 5 TYR HA 1 5 TYR HB2 2.412 . 2.607 2.477 2.474 2.478 . 0 0 "[ . 1 . 2]" 2
43 1 5 TYR H 1 5 TYR HB3 2.500 . 2.505 2.468 2.456 2.477 . 0 0 "[ . 1 . 2]" 2
44 1 5 TYR HA 1 5 TYR HB3 2.643 . 3.143 3.063 3.056 3.068 . 0 0 "[ . 1 . 2]" 2
45 1 5 TYR HA 1 5 TYR QD 2.436 . 4.083 2.391 2.299 2.467 . 0 0 "[ . 1 . 2]" 2
46 1 5 TYR HB3 1 5 TYR QD 2.521 . 4.021 2.346 2.339 2.351 . 0 0 "[ . 1 . 2]" 2
47 1 5 TYR HA 1 5 TYR QE 4.053 . 6.553 4.584 4.573 4.594 . 0 0 "[ . 1 . 2]" 2
48 1 5 TYR HA 1 6 PRO HG3 3.363 . 4.363 4.421 4.404 4.446 0.083 15 0 "[ . 1 . 2]" 2
49 1 6 PRO HB2 1 6 PRO HG3 2.784 . 3.195 3.048 3.043 3.055 . 0 0 "[ . 1 . 2]" 2
50 1 5 TYR QD 1 6 PRO QD 3.348 . 5.505 2.805 2.474 3.063 . 0 0 "[ . 1 . 2]" 2
51 1 5 TYR QE 1 6 PRO QD 4.388 . 7.388 3.930 3.738 4.083 . 0 0 "[ . 1 . 2]" 2
52 1 6 PRO HA 1 6 PRO QD 2.037 . 3.666 3.346 3.315 3.369 . 0 0 "[ . 1 . 2]" 2
53 1 6 PRO HB2 1 6 PRO QD 3.718 . 5.218 2.918 2.888 2.942 . 0 0 "[ . 1 . 2]" 2
54 1 6 PRO QD 1 6 PRO HG3 2.649 . 3.215 2.283 2.281 2.287 . 0 0 "[ . 1 . 2]" 2
55 1 5 TYR QD 1 7 PRO HB2 3.562 . 6.062 4.283 3.454 5.273 . 0 0 "[ . 1 . 2]" 2
56 1 5 TYR QE 1 7 PRO HB2 3.002 . 5.271 3.507 2.585 4.623 . 0 0 "[ . 1 . 2]" 2
57 1 5 TYR QE 1 7 PRO HB3 3.703 . 6.203 4.680 4.094 5.399 . 0 0 "[ . 1 . 2]" 2
58 1 5 TYR QD 1 7 PRO HG2 3.218 . 4.652 3.874 3.310 4.324 . 0 0 "[ . 1 . 2]" 2
59 1 5 TYR QE 1 7 PRO HG2 3.385 . 3.497 3.016 2.836 3.159 . 0 0 "[ . 1 . 2]" 2
60 1 5 TYR QD 1 7 PRO HG3 4.333 . 6.833 5.007 4.488 5.412 . 0 0 "[ . 1 . 2]" 2
61 1 5 TYR QE 1 7 PRO HG3 3.909 . 6.409 4.115 3.547 4.560 . 0 0 "[ . 1 . 2]" 2
62 1 7 PRO HB2 1 7 PRO HG3 2.552 . 3.552 2.896 2.709 3.051 . 0 0 "[ . 1 . 2]" 2
63 1 7 PRO HB3 1 7 PRO HG3 2.489 . 3.489 2.417 2.414 2.425 . 0 0 "[ . 1 . 2]" 2
64 1 6 PRO HB2 1 7 PRO QD 2.989 . 4.489 2.171 2.143 2.209 . 0 0 "[ . 1 . 2]" 2
65 1 6 PRO HG3 1 7 PRO QD 3.422 . 4.922 4.352 4.296 4.419 . 0 0 "[ . 1 . 2]" 2
66 1 7 PRO QD 1 7 PRO HG2 2.106 . 3.606 2.276 2.271 2.284 . 0 0 "[ . 1 . 2]" 2
67 1 2 CYS HA 1 8 CYS HA 4.000 . 5.000 5.027 5.003 5.053 0.053 13 0 "[ . 1 . 2]" 2
68 1 5 TYR HB2 1 8 CYS H 3.484 . 4.984 5.161 5.106 5.221 0.237 1 0 "[ . 1 . 2]" 2
69 1 5 TYR HB3 1 8 CYS H 3.069 . 4.984 3.688 3.637 3.743 . 0 0 "[ . 1 . 2]" 2
70 1 7 PRO HA 1 8 CYS H 3.036 3.000 3.641 3.602 3.595 3.607 . 0 0 "[ . 1 . 2]" 2
71 1 7 PRO HB2 1 8 CYS H 2.848 . 3.348 2.916 2.479 3.406 0.058 7 0 "[ . 1 . 2]" 2
72 1 7 PRO HB3 1 8 CYS H 3.429 . 3.929 4.042 3.855 4.233 0.304 7 0 "[ . 1 . 2]" 2
73 1 7 PRO HG2 1 8 CYS H 2.792 . 3.792 3.405 2.363 4.235 0.443 3 0 "[ . 1 . 2]" 2
74 1 7 PRO HG3 1 8 CYS H 3.996 . 4.496 4.385 3.965 4.711 0.215 3 0 "[ . 1 . 2]" 2
75 1 7 PRO QD 1 8 CYS H 3.480 . 4.980 2.913 2.904 2.928 . 0 0 "[ . 1 . 2]" 2
76 1 5 TYR QD 1 8 CYS QB 2.876 . 4.689 2.271 2.222 2.336 . 0 0 "[ . 1 . 2]" 2
77 1 5 TYR QE 1 8 CYS QB 4.128 . 7.128 3.721 3.680 3.767 . 0 0 "[ . 1 . 2]" 2
78 1 8 CYS H 1 8 CYS QB 2.929 . 3.707 2.349 2.339 2.355 . 0 0 "[ . 1 . 2]" 2
79 1 8 CYS HA 1 8 CYS QB 2.024 . 3.524 2.429 2.417 2.439 . 0 0 "[ . 1 . 2]" 2
80 1 8 CYS H 1 9 PHE H 2.286 . 2.886 2.759 2.738 2.797 . 0 0 "[ . 1 . 2]" 2
81 1 8 CYS HA 1 9 PHE H 2.607 2.500 3.607 3.578 3.566 3.586 . 0 0 "[ . 1 . 2]" 2
82 1 8 CYS QB 1 9 PHE H 3.675 . 5.175 2.898 2.815 2.986 . 0 0 "[ . 1 . 2]" 2
83 1 9 PHE H 1 9 PHE HA 2.571 2.500 3.071 2.939 2.924 2.946 . 0 0 "[ . 1 . 2]" 2
84 1 3 CYS HA 1 9 PHE HB2 3.000 . 3.500 2.911 2.849 3.008 . 0 0 "[ . 1 . 2]" 2
85 1 3 CYS HA 1 9 PHE HB3 3.000 . 4.500 4.588 4.531 4.672 0.172 18 0 "[ . 1 . 2]" 2
86 1 9 PHE H 1 9 PHE HB2 2.475 . 2.635 2.570 2.530 2.594 . 0 0 "[ . 1 . 2]" 2
87 1 9 PHE HA 1 9 PHE HB2 2.395 . 2.517 2.504 2.492 2.520 0.003 13 0 "[ . 1 . 2]" 2
88 1 9 PHE H 1 9 PHE HB3 2.315 . 2.815 2.530 2.504 2.559 . 0 0 "[ . 1 . 2]" 2
89 1 9 PHE HA 1 9 PHE HB3 2.448 . 3.148 3.078 3.077 3.079 . 0 0 "[ . 1 . 2]" 2
90 1 3 CYS HB3 1 9 PHE QD 2.970 . 5.470 3.152 3.097 3.208 . 0 0 "[ . 1 . 2]" 2
91 1 9 PHE HB2 1 9 PHE QD 2.715 . 3.188 2.445 2.424 2.463 . 0 0 "[ . 1 . 2]" 2
92 1 8 CYS HA 1 10 ALA H 3.560 . 4.734 4.610 4.558 4.637 . 0 0 "[ . 1 . 2]" 2
93 1 9 PHE H 1 10 ALA H 2.776 . 2.964 2.817 2.793 2.852 . 0 0 "[ . 1 . 2]" 2
94 1 9 PHE HB2 1 10 ALA H 2.980 . 3.889 3.897 3.869 3.925 0.036 8 0 "[ . 1 . 2]" 2
95 1 9 PHE HB3 1 10 ALA H 2.489 . 2.586 2.583 2.558 2.618 0.032 8 0 "[ . 1 . 2]" 2
96 1 9 PHE QD 1 10 ALA HA 3.067 . 5.067 3.409 3.291 3.535 . 0 0 "[ . 1 . 2]" 2
97 1 10 ALA H 1 10 ALA HA 2.602 2.500 3.102 2.912 2.894 2.930 . 0 0 "[ . 1 . 2]" 2
98 1 7 PRO HA 1 10 ALA MB 3.257 . 4.227 2.849 2.639 3.022 . 0 0 "[ . 1 . 2]" 2
99 1 10 ALA H 1 10 ALA MB 2.687 . 3.323 2.286 2.283 2.288 . 0 0 "[ . 1 . 2]" 2
100 1 8 CYS HA 1 11 THR H 3.526 . 3.733 3.409 3.204 3.609 . 0 0 "[ . 1 . 2]" 2
101 1 10 ALA H 1 11 THR H 2.746 . 2.980 2.897 2.853 2.956 . 0 0 "[ . 1 . 2]" 2
102 1 10 ALA HA 1 11 THR H 3.068 3.000 3.568 3.556 3.525 3.582 0.014 6 0 "[ . 1 . 2]" 2
103 1 10 ALA MB 1 11 THR H 3.307 . 4.250 2.871 2.760 2.992 . 0 0 "[ . 1 . 2]" 2
104 1 8 CYS HA 1 11 THR HG1 4.342 . 5.842 2.607 2.113 3.335 . 0 0 "[ . 1 . 2]" 2
105 1 11 THR H 1 11 THR HG1 3.191 . 4.691 2.364 1.939 3.357 . 0 0 "[ . 1 . 2]" 2
106 1 9 PHE HA 1 12 ASN H 4.000 . 4.500 3.935 3.897 4.053 . 0 0 "[ . 1 . 2]" 2
107 1 12 ASN H 1 12 ASN HA 2.953 2.766 3.164 2.984 2.971 2.992 . 0 0 "[ . 1 . 2]" 2
108 1 12 ASN H 1 12 ASN QB . . 2.564 2.332 2.295 2.441 . 0 0 "[ . 1 . 2]" 2
109 1 12 ASN HA 1 12 ASN QB 2.424 . 2.545 2.403 2.391 2.448 . 0 0 "[ . 1 . 2]" 2
110 1 9 PHE HA 1 12 ASN QB 3.136 . 3.836 3.565 3.408 3.837 0.001 13 0 "[ . 1 . 2]" 2
111 1 12 ASN QB 1 12 ASN HD21 2.574 . 2.682 2.351 2.248 2.388 . 0 0 "[ . 1 . 2]" 2
112 1 12 ASN QB 1 13 PRO QD 3.697 . 5.197 3.723 3.286 3.804 . 0 0 "[ . 1 . 2]" 2
113 1 13 PRO HB2 1 13 PRO QD 3.125 . 4.094 2.862 2.861 2.863 . 0 0 "[ . 1 . 2]" 2
114 1 12 ASN HA 1 14 ASP H 3.509 . 4.297 4.287 4.272 4.307 0.010 1 0 "[ . 1 . 2]" 2
115 1 12 ASN QB 1 14 ASP H 3.587 . 4.282 4.008 3.125 4.181 . 0 0 "[ . 1 . 2]" 2
116 1 13 PRO HA 1 14 ASP H 3.294 3.266 3.693 3.588 3.580 3.594 . 0 0 "[ . 1 . 2]" 2
117 1 13 PRO HB2 1 14 ASP H 3.996 . 4.496 2.779 2.765 2.831 . 0 0 "[ . 1 . 2]" 2
118 1 13 PRO QD 1 14 ASP H 3.152 . 3.848 3.053 3.035 3.119 . 0 0 "[ . 1 . 2]" 2
119 1 14 ASP H 1 14 ASP HA 2.699 2.600 3.015 2.937 2.931 2.945 . 0 0 "[ . 1 . 2]" 2
120 1 14 ASP H 1 14 ASP QB 2.430 . 2.548 2.339 2.289 2.546 . 0 0 "[ . 1 . 2]" 2
121 1 12 ASN HA 1 15 CYS H 5.000 . 5.500 4.954 4.907 5.118 . 0 0 "[ . 1 . 2]" 2
122 1 12 ASN QB 1 15 CYS H 3.223 . 3.372 3.026 2.873 3.095 . 0 0 "[ . 1 . 2]" 2
123 1 13 PRO HA 1 15 CYS H 3.261 . 4.721 4.737 4.688 4.789 0.068 6 0 "[ . 1 . 2]" 2
124 1 14 ASP H 1 15 CYS H 2.515 . 3.015 2.822 2.804 2.848 . 0 0 "[ . 1 . 2]" 2
125 1 14 ASP QB 1 15 CYS H 3.214 . 3.714 2.656 2.615 2.689 . 0 0 "[ . 1 . 2]" 2
126 1 3 CYS HB3 1 15 CYS HA 3.504 . 4.004 3.997 3.929 4.075 0.071 3 0 "[ . 1 . 2]" 2
127 1 9 PHE HA 1 15 CYS HB2 2.968 . 3.098 2.395 2.374 2.416 . 0 0 "[ . 1 . 2]" 2
128 1 15 CYS H 1 15 CYS HB2 2.383 . 2.470 2.463 2.411 2.482 0.012 18 0 "[ . 1 . 2]" 2
129 1 9 PHE HA 1 15 CYS HB3 3.067 . 3.251 2.312 2.292 2.334 . 0 0 "[ . 1 . 2]" 2
130 1 15 CYS H 1 15 CYS HB3 2.843 . 3.739 3.677 3.632 3.686 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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