NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
554430 |
2llr   |
18085 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2llr
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 57
_Distance_constraint_stats_list.Viol_count 230
_Distance_constraint_stats_list.Viol_total 207.313
_Distance_constraint_stats_list.Viol_max 0.463
_Distance_constraint_stats_list.Viol_rms 0.0709
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0364
_Distance_constraint_stats_list.Viol_average_violations_only 0.0901
_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 ARG 0.000 0.000 . 0 "[ . 1]"
1 2 GLY 2.653 0.134 1 0 "[ . 1]"
1 3 CYS 2.738 0.134 1 0 "[ . 1]"
1 4 TYR 1.450 0.145 7 0 "[ . 1]"
1 5 THR 1.784 0.145 7 0 "[ . 1]"
1 6 ARG 0.256 0.053 8 0 "[ . 1]"
1 7 CYS 0.481 0.088 8 0 "[ . 1]"
1 8 TRP 0.819 0.113 7 0 "[ . 1]"
1 9 LYS 0.069 0.028 6 0 "[ . 1]"
1 10 VAL 3.725 0.463 10 0 "[ . 1]"
1 11 GLY 5.140 0.463 10 0 "[ . 1]"
1 12 ARG 0.725 0.131 7 0 "[ . 1]"
1 13 ASN 0.831 0.317 10 0 "[ . 1]"
1 14 GLY 5.185 0.267 4 0 "[ . 1]"
1 15 ARG 5.021 0.267 4 0 "[ . 1]"
1 16 VAL 2.070 0.191 3 0 "[ . 1]"
1 17 CYS 1.529 0.191 3 0 "[ . 1]"
1 18 MET 1.711 0.088 8 0 "[ . 1]"
1 19 ARG 0.690 0.126 10 0 "[ . 1]"
1 20 VAL 0.436 0.126 10 0 "[ . 1]"
1 21 CYS 0.118 0.069 5 0 "[ . 1]"
1 22 THR 0.121 0.069 5 0 "[ . 1]"
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 VAL H 1 10 VAL HB . . 2.820 2.856 2.761 2.962 0.142 10 0 "[ . 1]" 1
2 1 9 LYS HA 1 10 VAL H . . 2.540 2.186 2.143 2.297 . 0 0 "[ . 1]" 1
3 1 14 GLY H 1 14 GLY HA2 . . 2.440 2.390 2.297 2.503 0.063 1 0 "[ . 1]" 1
4 1 10 VAL H 1 15 ARG HA . . 2.880 2.651 1.947 2.928 0.048 3 0 "[ . 1]" 1
5 1 7 CYS HA 1 8 TRP HE3 . . 3.220 2.557 2.215 2.799 . 0 0 "[ . 1]" 1
6 1 13 ASN H 1 13 ASN HB2 . . 3.300 3.263 3.140 3.329 0.029 2 0 "[ . 1]" 1
7 1 3 CYS HA 1 22 THR H . . 3.480 3.240 2.818 3.505 0.025 5 0 "[ . 1]" 1
8 1 13 ASN H 1 13 ASN HA . . 2.860 2.777 2.274 2.862 0.002 6 0 "[ . 1]" 1
9 1 14 GLY HA2 1 15 ARG H . . 2.410 2.632 2.620 2.643 0.233 5 0 "[ . 1]" 1
10 1 22 THR H 1 22 THR MG . . 3.650 2.620 1.959 3.644 . 0 0 "[ . 1]" 1
11 1 16 VAL MG2 1 17 CYS H . . 3.540 3.364 1.983 3.731 0.191 3 0 "[ . 1]" 1
12 1 16 VAL MG1 1 17 CYS H . . 3.540 2.467 2.158 3.320 . 0 0 "[ . 1]" 1
13 1 13 ASN HA 1 14 GLY H . . 3.160 2.817 2.655 2.990 . 0 0 "[ . 1]" 1
14 1 21 CYS HA 1 22 THR H . . 2.410 2.247 2.149 2.479 0.069 5 0 "[ . 1]" 1
15 1 16 VAL HA 1 17 CYS H . . 2.530 2.238 2.154 2.344 . 0 0 "[ . 1]" 1
16 1 6 ARG H 1 18 MET H . . 3.560 3.560 3.356 3.613 0.053 8 0 "[ . 1]" 1
17 1 8 TRP H 1 16 VAL H . . 3.300 3.352 3.266 3.413 0.113 7 0 "[ . 1]" 1
18 1 8 TRP H 1 8 TRP HE3 . . 3.320 3.013 2.515 3.357 0.037 8 0 "[ . 1]" 1
19 1 10 VAL HB 1 11 GLY H . . 3.400 3.494 3.232 3.863 0.463 10 0 "[ . 1]" 1
20 1 13 ASN H 1 14 GLY H . . 2.460 2.197 1.890 2.632 0.172 10 0 "[ . 1]" 1
21 1 7 CYS HA 1 17 CYS HA . . 2.320 2.025 1.965 2.223 . 0 0 "[ . 1]" 1
22 1 3 CYS HA 1 21 CYS HA . . 2.350 2.152 1.978 2.353 0.003 7 0 "[ . 1]" 1
23 1 16 VAL H 1 16 VAL MG2 . . 4.230 3.356 2.993 3.921 . 0 0 "[ . 1]" 1
24 1 16 VAL H 1 16 VAL MG1 . . 4.230 3.506 2.179 3.880 . 0 0 "[ . 1]" 1
25 1 13 ASN H 1 13 ASN HB3 . . 3.300 3.333 3.229 3.617 0.317 10 0 "[ . 1]" 1
26 1 8 TRP H 1 8 TRP HB3 . . 4.180 3.389 3.280 3.475 . 0 0 "[ . 1]" 1
27 1 5 THR MG 1 6 ARG H . . 2.920 2.436 2.112 2.970 0.050 10 0 "[ . 1]" 1
28 1 5 THR HA 1 6 ARG H . . 2.550 2.181 2.145 2.227 . 0 0 "[ . 1]" 1
29 1 4 TYR H 1 4 TYR HA . . 2.940 2.784 2.274 2.948 0.008 3 0 "[ . 1]" 1
30 1 4 TYR HA 1 5 THR H . . 2.210 2.347 2.342 2.355 0.145 7 0 "[ . 1]" 1
31 1 20 VAL HA 1 21 CYS H . . 2.370 2.226 2.173 2.357 . 0 0 "[ . 1]" 1
32 1 5 THR H 1 5 THR HB . . 2.440 2.477 2.469 2.497 0.057 6 0 "[ . 1]" 1
33 1 8 TRP H 1 8 TRP HB2 . . 4.180 3.996 3.864 4.069 . 0 0 "[ . 1]" 1
34 1 7 CYS HA 1 8 TRP H . . 2.730 2.405 2.190 2.561 . 0 0 "[ . 1]" 1
35 1 7 CYS HA 1 18 MET H . . 2.870 2.918 2.891 2.958 0.088 8 0 "[ . 1]" 1
36 1 17 CYS HA 1 18 MET H . . 2.290 2.174 2.141 2.255 . 0 0 "[ . 1]" 1
37 1 18 MET H 1 18 MET HA . . 2.860 2.924 2.866 2.946 0.086 7 0 "[ . 1]" 1
38 1 8 TRP H 1 17 CYS HA . . 3.650 3.582 3.338 3.708 0.058 2 0 "[ . 1]" 1
39 1 3 CYS HA 1 4 TYR H . . 2.550 2.326 2.201 2.574 0.024 5 0 "[ . 1]" 1
40 1 4 TYR H 1 21 CYS HA . . 3.230 3.042 2.678 3.263 0.033 8 0 "[ . 1]" 1
41 1 20 VAL H 1 20 VAL HB . . 2.600 2.582 2.356 2.631 0.031 8 0 "[ . 1]" 1
42 1 19 ARG HA 1 20 VAL H . . 2.250 2.261 2.144 2.376 0.126 10 0 "[ . 1]" 1
43 1 6 ARG HA 1 7 CYS H . . 2.410 2.282 2.228 2.397 . 0 0 "[ . 1]" 1
44 1 15 ARG HA 1 16 VAL H . . 2.550 2.500 2.329 2.608 0.058 10 0 "[ . 1]" 1
45 1 16 VAL H 1 16 VAL HB . . 2.890 2.823 2.550 2.963 0.073 9 0 "[ . 1]" 1
46 1 9 LYS H 1 9 LYS HA . . 2.880 2.867 2.806 2.908 0.028 6 0 "[ . 1]" 1
47 1 2 GLY HA3 1 3 CYS H . . 2.400 2.533 2.532 2.534 0.134 1 0 "[ . 1]" 1
48 1 14 GLY HA3 1 15 ARG H . . 2.240 2.496 2.486 2.507 0.267 4 0 "[ . 1]" 1
49 1 12 ARG HA 1 13 ASN H . . 3.000 2.524 2.347 2.778 . 0 0 "[ . 1]" 1
50 1 11 GLY H 1 11 GLY HA2 . . 2.560 2.556 2.299 2.813 0.253 4 0 "[ . 1]" 1
51 1 18 MET HA 1 19 ARG H . . 2.220 2.258 2.246 2.274 0.054 6 0 "[ . 1]" 1
52 1 11 GLY H 1 11 GLY HA3 . . 2.750 2.524 2.294 2.760 0.010 6 0 "[ . 1]" 1
53 1 10 VAL HA 1 11 GLY H . . 2.200 2.360 2.284 2.422 0.222 4 0 "[ . 1]" 1
54 1 2 GLY HA2 1 3 CYS H . . 2.460 2.592 2.591 2.593 0.133 3 0 "[ . 1]" 1
55 1 11 GLY HA3 1 12 ARG H . . 2.470 2.298 2.257 2.346 . 0 0 "[ . 1]" 1
56 1 11 GLY HA2 1 12 ARG H . . 2.800 2.873 2.805 2.931 0.131 7 0 "[ . 1]" 1
57 1 1 ARG HA 1 2 GLY H . . 2.670 2.496 2.357 2.634 . 0 0 "[ . 1]" 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 6
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 9.657
_Distance_constraint_stats_list.Viol_max 0.131
_Distance_constraint_stats_list.Viol_rms 0.0314
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0161
_Distance_constraint_stats_list.Viol_average_violations_only 0.0402
_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 3 CYS 0.230 0.131 5 0 "[ . 1]"
1 7 CYS 0.735 0.098 4 0 "[ . 1]"
1 17 CYS 0.735 0.098 4 0 "[ . 1]"
1 21 CYS 0.230 0.131 5 0 "[ . 1]"
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 3 CYS SG 1 21 CYS SG . . 2.100 1.998 1.925 2.082 . 0 0 "[ . 1]" 2
2 1 3 CYS SG 1 21 CYS CB . . 3.100 3.097 3.012 3.176 0.076 8 0 "[ . 1]" 2
3 1 3 CYS CB 1 21 CYS SG . . 3.100 3.095 2.990 3.231 0.131 5 0 "[ . 1]" 2
4 1 7 CYS SG 1 17 CYS SG . . 2.100 1.945 1.887 2.007 . 0 0 "[ . 1]" 2
5 1 7 CYS SG 1 17 CYS CB . . 3.100 3.079 2.973 3.198 0.098 4 0 "[ . 1]" 2
6 1 7 CYS CB 1 17 CYS SG . . 3.100 3.142 3.097 3.184 0.084 8 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 35
_Distance_constraint_stats_list.Viol_count 102
_Distance_constraint_stats_list.Viol_total 35.876
_Distance_constraint_stats_list.Viol_max 0.361
_Distance_constraint_stats_list.Viol_rms 0.0302
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0103
_Distance_constraint_stats_list.Viol_average_violations_only 0.0352
_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 ARG 0.000 0.000 . 0 "[ . 1]"
1 2 GLY 0.000 0.000 . 0 "[ . 1]"
1 3 CYS 0.175 0.165 8 0 "[ . 1]"
1 4 TYR 0.680 0.080 7 0 "[ . 1]"
1 5 THR 0.659 0.080 7 0 "[ . 1]"
1 6 ARG 0.338 0.109 10 0 "[ . 1]"
1 7 CYS 0.457 0.054 10 0 "[ . 1]"
1 8 TRP 0.335 0.048 7 0 "[ . 1]"
1 9 LYS 0.372 0.184 9 0 "[ . 1]"
1 10 VAL 0.027 0.019 10 0 "[ . 1]"
1 11 GLY 0.000 0.000 . 0 "[ . 1]"
1 13 ASN 0.622 0.098 3 0 "[ . 1]"
1 15 ARG 0.116 0.028 9 0 "[ . 1]"
1 16 VAL 0.028 0.021 1 0 "[ . 1]"
1 17 CYS 0.114 0.079 1 0 "[ . 1]"
1 18 MET 0.424 0.085 8 0 "[ . 1]"
1 19 ARG 0.083 0.018 3 0 "[ . 1]"
1 20 VAL 0.018 0.013 10 0 "[ . 1]"
1 21 CYS 0.394 0.361 5 0 "[ . 1]"
1 22 THR 0.000 0.000 . 0 "[ . 1]"
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 ARG QB 1 2 GLY H . . 2.940 2.363 2.018 2.828 . 0 0 "[ . 1]" 3
2 1 1 ARG QG 1 2 GLY H . . 3.290 3.029 2.572 3.279 . 0 0 "[ . 1]" 3
3 1 3 CYS H 1 3 CYS QB . . 2.750 2.619 2.186 2.915 0.165 8 0 "[ . 1]" 3
4 1 3 CYS QB 1 4 TYR H . . 2.950 2.817 2.549 2.953 0.003 10 0 "[ . 1]" 3
5 1 4 TYR QB 1 5 THR H . . 2.460 2.526 2.521 2.540 0.080 7 0 "[ . 1]" 3
6 1 4 TYR QD 1 20 VAL QG . . 3.140 3.037 2.847 3.153 0.013 10 0 "[ . 1]" 3
7 1 6 ARG H 1 6 ARG QB . . 2.580 2.598 2.555 2.689 0.109 10 0 "[ . 1]" 3
8 1 6 ARG QB 1 7 CYS H . . 2.840 2.822 2.671 2.894 0.054 10 0 "[ . 1]" 3
9 1 7 CYS H 1 7 CYS QB . . 2.800 2.791 2.713 2.841 0.041 10 0 "[ . 1]" 3
10 1 7 CYS HA 1 7 CYS QB . . 2.520 2.350 2.247 2.538 0.018 1 0 "[ . 1]" 3
11 1 7 CYS QB 1 8 TRP H . . 2.960 2.638 2.201 3.008 0.048 7 0 "[ . 1]" 3
12 1 8 TRP H 1 8 TRP QB . . 3.570 3.213 3.134 3.283 . 0 0 "[ . 1]" 3
13 1 8 TRP QB 1 8 TRP HE3 . . 2.790 2.624 2.530 2.755 . 0 0 "[ . 1]" 3
14 1 8 TRP QB 1 9 LYS H . . 2.830 2.672 2.319 2.876 0.046 9 0 "[ . 1]" 3
15 1 8 TRP HZ3 1 18 MET QB . . 2.920 2.356 1.980 2.927 0.007 5 0 "[ . 1]" 3
16 1 8 TRP HZ2 1 16 VAL QG . . 3.090 2.909 2.455 3.111 0.021 1 0 "[ . 1]" 3
17 1 8 TRP HH2 1 18 MET QB . . 2.790 2.588 1.988 2.810 0.020 5 0 "[ . 1]" 3
18 1 9 LYS H 1 9 LYS QB . . 2.420 2.376 2.224 2.604 0.184 9 0 "[ . 1]" 3
19 1 9 LYS H 1 9 LYS QD . . 4.660 3.681 2.645 4.520 . 0 0 "[ . 1]" 3
20 1 10 VAL H 1 10 VAL QG . . 2.880 2.235 1.888 2.627 . 0 0 "[ . 1]" 3
21 1 10 VAL H 1 15 ARG QG . . 3.700 3.311 2.781 3.719 0.019 10 0 "[ . 1]" 3
22 1 10 VAL QG 1 11 GLY H . . 2.680 1.961 1.902 2.049 . 0 0 "[ . 1]" 3
23 1 13 ASN H 1 13 ASN QB . . 2.870 2.932 2.876 2.968 0.098 3 0 "[ . 1]" 3
24 1 15 ARG H 1 15 ARG QB . . 2.610 2.429 2.164 2.638 0.028 9 0 "[ . 1]" 3
25 1 15 ARG H 1 15 ARG QG . . 3.330 3.103 2.623 3.336 0.006 6 0 "[ . 1]" 3
26 1 16 VAL H 1 16 VAL QG . . 3.290 2.882 2.168 3.166 . 0 0 "[ . 1]" 3
27 1 16 VAL QG 1 17 CYS H . . 2.840 2.188 1.968 2.493 . 0 0 "[ . 1]" 3
28 1 17 CYS H 1 17 CYS QB . . 2.840 2.602 2.402 2.759 . 0 0 "[ . 1]" 3
29 1 17 CYS HA 1 17 CYS QB . . 2.460 2.433 2.338 2.539 0.079 1 0 "[ . 1]" 3
30 1 18 MET H 1 18 MET QB . . 2.950 2.739 2.244 2.956 0.006 3 0 "[ . 1]" 3
31 1 18 MET H 1 18 MET QG . . 2.720 2.491 1.942 2.805 0.085 8 0 "[ . 1]" 3
32 1 18 MET QB 1 19 ARG H . . 2.780 2.787 2.772 2.798 0.018 3 0 "[ . 1]" 3
33 1 20 VAL H 1 20 VAL QG . . 3.770 2.154 2.023 2.599 . 0 0 "[ . 1]" 3
34 1 21 CYS H 1 21 CYS QB . . 2.560 2.541 2.303 2.921 0.361 5 0 "[ . 1]" 3
35 1 21 CYS QB 1 22 THR H . . 3.600 3.343 2.581 3.599 . 0 0 "[ . 1]" 3
stop_
save_
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