NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
518634 |
2lag   |
16677 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lag
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 4
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 3.389
_Distance_constraint_stats_list.Viol_max 0.089
_Distance_constraint_stats_list.Viol_rms 0.0210
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.0377
_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 48 LYS 0.339 0.089 3 0 "[ . 1]"
2 35 ASP 0.339 0.089 3 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 48 LYS QB 2 35 ASP H 3.000 . 5.000 5.000 4.772 5.068 0.068 8 0 "[ . 1]" 1
2 1 48 LYS QG 2 35 ASP H 3.000 . 5.000 3.878 3.484 4.868 . 0 0 "[ . 1]" 1
3 1 48 LYS QD 2 35 ASP H 3.000 . 5.000 4.544 3.668 4.867 . 0 0 "[ . 1]" 1
4 1 48 LYS QE 2 35 ASP H 3.000 . 5.000 4.716 4.593 5.089 0.089 3 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 4
_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 .
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 46 MET 0.000 0.000 . 0 "[ . 1]"
1 48 LYS 0.000 0.000 . 0 "[ . 1]"
1 76 HIS 0.000 0.000 . 0 "[ . 1]"
1 77 GLU 0.000 0.000 . 0 "[ . 1]"
2 35 ASP 0.000 0.000 . 0 "[ . 1]"
2 144 ARG 0.000 0.000 . 0 "[ . 1]"
2 149 ARG 0.000 0.000 . 0 "[ . 1]"
2 152 SER 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 48 LYS NZ 2 35 ASP OD1 6.000 . 7.000 2.612 2.585 2.649 . 0 0 "[ . 1]" 2
2 1 77 GLU OE1 2 149 ARG NH1 6.000 . 7.000 2.639 2.481 3.059 . 0 0 "[ . 1]" 2
3 1 76 HIS ND1 2 152 SER OG 6.000 . 7.000 4.288 3.927 4.744 . 0 0 "[ . 1]" 2
4 1 46 MET ME 2 144 ARG QD 3.000 . 5.000 4.247 3.818 4.779 . 0 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 76
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 54.597
_Distance_constraint_stats_list.Viol_max 0.146
_Distance_constraint_stats_list.Viol_rms 0.0222
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0072
_Distance_constraint_stats_list.Viol_average_violations_only 0.0546
_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 44 THR 0.174 0.092 7 0 "[ . 1]"
1 46 MET 0.042 0.042 8 0 "[ . 1]"
1 48 LYS 0.213 0.063 1 0 "[ . 1]"
1 49 PRO 0.112 0.042 8 0 "[ . 1]"
1 50 GLU 0.000 0.000 . 0 "[ . 1]"
1 52 LEU 0.183 0.071 4 0 "[ . 1]"
1 74 SER 0.039 0.039 6 0 "[ . 1]"
1 76 HIS 1.261 0.094 1 0 "[ . 1]"
1 80 VAL 1.010 0.092 9 0 "[ . 1]"
1 82 VAL 0.000 0.000 . 0 "[ . 1]"
1 96 SER 0.007 0.007 4 0 "[ . 1]"
1 97 HIS 0.000 0.000 . 0 "[ . 1]"
1 100 TRP 2.462 0.146 10 0 "[ . 1]"
1 134 GLU 0.000 0.000 . 0 "[ . 1]"
1 159 LYS 0.000 0.000 . 0 "[ . 1]"
2 6 THR 0.000 0.000 . 0 "[ . 1]"
2 11 SER 0.000 0.000 . 0 "[ . 1]"
2 15 LEU 1.602 0.113 7 0 "[ . 1]"
2 22 ARG 0.000 0.000 . 0 "[ . 1]"
2 25 SER 0.177 0.067 3 0 "[ . 1]"
2 26 LEU 0.213 0.063 1 0 "[ . 1]"
2 27 PHE 1.023 0.092 9 0 "[ . 1]"
2 30 LEU 0.174 0.092 7 0 "[ . 1]"
2 33 ARG 0.070 0.038 7 0 "[ . 1]"
2 142 VAL 0.042 0.042 8 0 "[ . 1]"
2 145 ALA 0.000 0.000 . 0 "[ . 1]"
2 148 MET 0.039 0.027 5 0 "[ . 1]"
2 149 ARG 0.000 0.000 . 0 "[ . 1]"
2 152 SER 0.821 0.146 10 0 "[ . 1]"
2 153 LEU 1.299 0.094 1 0 "[ . 1]"
2 159 GLU 0.000 0.000 . 0 "[ . 1]"
2 161 LEU 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 1 100 TRP HH2 2 15 LEU MD2 3.722 . 4.842 2.366 1.966 2.747 . 0 0 "[ . 1]" 3
2 1 100 TRP HH2 2 15 LEU MD1 3.621 . 4.711 2.317 2.157 2.536 . 0 0 "[ . 1]" 3
3 1 100 TRP HD1 2 15 LEU MD1 3.706 . 6.006 6.081 6.047 6.113 0.107 2 0 "[ . 1]" 3
4 1 100 TRP HE3 2 15 LEU MD1 3.468 . 5.198 2.817 2.526 2.984 . 0 0 "[ . 1]" 3
5 1 100 TRP HE3 2 15 LEU MD2 3.887 . 5.827 4.336 4.134 4.517 . 0 0 "[ . 1]" 3
6 1 76 HIS HD2 2 153 LEU MD1 3.551 . 4.611 4.227 3.158 4.698 0.087 10 0 "[ . 1]" 3
7 1 76 HIS HD2 2 153 LEU MD2 2.922 . 3.802 2.770 2.217 3.374 . 0 0 "[ . 1]" 3
8 1 76 HIS HE1 2 153 LEU MD2 3.925 . 5.105 4.875 4.172 5.156 0.051 5 0 "[ . 1]" 3
9 1 76 HIS HE1 2 153 LEU MD1 4.840 . 6.290 6.335 6.186 6.384 0.094 1 0 "[ . 1]" 3
10 1 76 HIS HE1 2 15 LEU MD1 4.623 . 6.013 2.952 2.321 4.090 . 0 0 "[ . 1]" 3
11 1 82 VAL MG1 2 27 PHE QD 2.940 . 3.820 3.623 2.590 3.812 . 0 0 "[ . 1]" 3
12 1 80 VAL MG1 2 27 PHE QD 3.407 . 5.107 2.428 2.360 2.489 . 0 0 "[ . 1]" 3
13 1 52 LEU MD1 2 27 PHE QD 3.407 . 5.107 3.621 2.868 4.258 . 0 0 "[ . 1]" 3
14 1 80 VAL MG2 2 27 PHE QD 2.792 . 4.192 4.184 4.085 4.228 0.036 10 0 "[ . 1]" 3
15 1 52 LEU MD2 2 27 PHE QD 2.792 . 4.192 3.731 3.325 4.062 . 0 0 "[ . 1]" 3
16 1 44 THR MG 2 27 PHE QD 3.460 . 4.500 3.653 3.522 3.822 . 0 0 "[ . 1]" 3
17 1 82 VAL MG1 2 27 PHE QE 2.768 . 4.148 2.878 2.717 3.020 . 0 0 "[ . 1]" 3
18 1 82 VAL MG1 2 27 PHE HZ 2.768 . 4.148 3.045 2.753 3.781 . 0 0 "[ . 1]" 3
19 1 80 VAL MG1 2 27 PHE QE 3.105 . 4.655 3.169 3.062 3.265 . 0 0 "[ . 1]" 3
20 1 52 LEU MD1 2 27 PHE QE 3.105 . 4.655 2.870 2.141 3.620 . 0 0 "[ . 1]" 3
21 1 80 VAL MG1 2 27 PHE HZ 3.105 . 4.655 4.597 4.507 4.692 0.037 2 0 "[ . 1]" 3
22 1 52 LEU MD1 2 27 PHE HZ 3.105 . 4.655 4.374 3.893 4.726 0.071 4 0 "[ . 1]" 3
23 1 82 VAL MG2 2 27 PHE QE 3.614 . 5.424 3.951 2.393 4.197 . 0 0 "[ . 1]" 3
24 1 82 VAL MG2 2 27 PHE HZ 3.614 . 5.424 4.696 2.432 5.078 . 0 0 "[ . 1]" 3
25 1 80 VAL MG2 2 27 PHE QE 2.737 . 4.107 3.800 3.734 3.864 . 0 0 "[ . 1]" 3
26 1 52 LEU MD2 2 27 PHE QE 2.737 . 4.107 2.590 2.171 3.225 . 0 0 "[ . 1]" 3
27 1 80 VAL MG2 2 27 PHE HZ 2.737 . 4.107 4.167 4.127 4.199 0.092 9 0 "[ . 1]" 3
28 1 52 LEU MD2 2 27 PHE HZ 2.737 . 4.107 3.120 2.127 4.128 0.021 1 0 "[ . 1]" 3
29 1 44 THR MG 2 27 PHE HZ 3.968 . 5.168 2.319 2.174 2.480 . 0 0 "[ . 1]" 3
30 1 44 THR MG 2 27 PHE QE 3.602 . 4.682 2.511 2.383 2.688 . 0 0 "[ . 1]" 3
31 1 76 HIS HE1 2 11 SER QB 3.541 . 4.601 3.865 3.354 4.494 . 0 0 "[ . 1]" 3
32 1 100 TRP HH2 2 15 LEU QB 4.525 . 5.793 3.564 2.727 4.132 . 0 0 "[ . 1]" 3
33 1 100 TRP HH2 2 152 SER QB 3.940 . 5.120 2.642 2.207 3.534 . 0 0 "[ . 1]" 3
34 1 100 TRP HH2 2 15 LEU HA 4.158 . 5.408 4.084 3.110 4.708 . 0 0 "[ . 1]" 3
35 1 100 TRP HH2 2 152 SER HA 4.478 . 5.818 4.757 4.303 5.733 . 0 0 "[ . 1]" 3
36 1 82 VAL HB 2 27 PHE HZ 3.876 . 5.816 4.038 3.631 5.415 . 0 0 "[ . 1]" 3
37 1 82 VAL HB 2 27 PHE QE 3.876 . 5.816 3.013 2.677 4.861 . 0 0 "[ . 1]" 3
38 1 52 LEU QB 2 27 PHE QE 3.876 . 5.816 4.420 4.092 4.805 . 0 0 "[ . 1]" 3
39 1 80 VAL HB 2 27 PHE HZ 4.235 . 6.355 3.345 3.283 3.434 . 0 0 "[ . 1]" 3
40 1 80 VAL HB 2 27 PHE QE 4.235 . 6.355 2.337 2.214 2.472 . 0 0 "[ . 1]" 3
41 1 96 SER QB 2 27 PHE QE 4.494 . 5.844 4.286 4.032 4.584 . 0 0 "[ . 1]" 3
42 1 96 SER QB 2 27 PHE HZ 4.186 . 6.276 5.916 5.601 6.283 0.007 4 0 "[ . 1]" 3
43 1 96 SER HA 2 27 PHE QE 4.542 . 5.902 4.807 4.471 5.127 . 0 0 "[ . 1]" 3
44 1 76 HIS HD2 2 153 LEU QB 3.793 . 4.933 4.285 3.584 5.003 0.070 3 0 "[ . 1]" 3
45 1 82 VAL HB 2 27 PHE QD 4.385 . 5.695 2.919 2.373 5.290 . 0 0 "[ . 1]" 3
46 1 76 HIS HD2 2 159 GLU QB 4.304 . 5.594 4.491 3.427 5.591 . 0 0 "[ . 1]" 3
47 1 96 SER QB 2 27 PHE QD 3.745 . 4.865 2.322 2.072 2.650 . 0 0 "[ . 1]" 3
48 1 97 HIS HA 2 27 PHE QD 4.527 . 5.887 5.580 5.321 5.795 . 0 0 "[ . 1]" 3
49 1 96 SER HA 2 27 PHE QD 4.279 . 5.559 3.348 3.072 3.628 . 0 0 "[ . 1]" 3
50 1 100 TRP HE3 2 15 LEU QB 3.863 . 5.793 3.867 3.673 4.291 . 0 0 "[ . 1]" 3
51 1 100 TRP HH2 2 148 MET QB 4.114 . 6.174 2.530 1.773 3.475 0.027 5 0 "[ . 1]" 3
52 1 100 TRP HE3 2 148 MET QB 4.114 . 6.174 5.319 4.373 6.186 0.012 4 0 "[ . 1]" 3
53 1 100 TRP HE3 2 152 SER QB 4.243 . 5.513 5.556 5.157 5.659 0.146 10 0 "[ . 1]" 3
54 1 100 TRP HE3 2 15 LEU HA 3.793 . 6.003 6.088 6.024 6.116 0.113 7 0 "[ . 1]" 3
55 1 96 SER HA 2 27 PHE QB 4.580 . 5.950 3.916 3.627 4.228 . 0 0 "[ . 1]" 3
56 1 76 HIS QB 2 153 LEU MD2 3.796 . 4.892 2.466 2.026 2.741 . 0 0 "[ . 1]" 3
57 1 74 SER QB 2 153 LEU MD2 4.330 . 5.630 5.016 4.029 5.669 0.039 6 0 "[ . 1]" 3
58 1 52 LEU MD2 2 30 LEU QD 3.345 . 4.345 3.466 2.686 3.938 . 0 0 "[ . 1]" 3
59 1 44 THR MG 2 30 LEU QD 3.070 . 3.990 3.833 3.438 4.082 0.092 7 0 "[ . 1]" 3
60 1 48 LYS QG 2 26 LEU QD 2.868 . 4.998 4.924 4.457 5.061 0.063 1 0 "[ . 1]" 3
61 1 46 MET QB 2 26 LEU QD 3.041 . 3.348 1.985 1.819 2.184 . 0 0 "[ . 1]" 3
62 1 46 MET QG 2 26 LEU QD 3.182 . 4.132 2.896 1.960 3.900 . 0 0 "[ . 1]" 3
63 1 49 PRO QD 2 26 LEU QD 3.497 . 4.547 2.114 1.971 2.383 . 0 0 "[ . 1]" 3
64 1 46 MET HA 2 26 LEU QD 2.834 . 3.684 2.048 1.908 2.207 . 0 0 "[ . 1]" 3
65 1 80 VAL MG2 2 27 PHE QB 3.832 . 4.982 4.890 4.722 5.012 0.030 8 0 "[ . 1]" 3
66 1 80 VAL MG2 2 27 PHE HA 3.995 . 5.195 5.062 4.960 5.226 0.031 6 0 "[ . 1]" 3
67 1 80 VAL MG2 2 25 SER QB 3.939 . 4.762 4.716 4.499 4.829 0.067 3 0 "[ . 1]" 3
68 1 46 MET QB 2 30 LEU QD 3.041 . 4.561 2.055 1.842 2.617 . 0 0 "[ . 1]" 3
69 1 46 MET QB 2 142 VAL QG 2.845 . 3.695 3.440 3.106 3.737 0.042 8 0 "[ . 1]" 3
70 1 46 MET QB 2 145 ALA MB 3.467 . 4.507 3.024 2.291 3.756 . 0 0 "[ . 1]" 3
71 1 46 MET QB 2 22 ARG QD 3.297 . 4.297 3.082 2.574 3.963 . 0 0 "[ . 1]" 3
72 1 46 MET QB 2 27 PHE HA 3.841 . 4.991 2.239 2.039 2.547 . 0 0 "[ . 1]" 3
73 1 76 HIS QB 2 149 ARG HA 4.429 . 5.759 4.253 3.921 4.643 . 0 0 "[ . 1]" 3
74 1 50 GLU HA 2 6 THR HA 3.344 . 4.344 3.770 2.793 4.333 . 0 0 "[ . 1]" 3
75 1 49 PRO HA 2 33 ARG QB 3.601 . 4.681 4.526 4.310 4.719 0.038 7 0 "[ . 1]" 3
76 1 46 MET HA 2 26 LEU QB 3.475 . 4.515 2.463 1.963 3.714 . 0 0 "[ . 1]" 3
stop_
save_
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