NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
616579 |
5vj8   |
30284 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5vj8
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 37
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 1.106
_Distance_constraint_stats_list.Viol_max 0.062
_Distance_constraint_stats_list.Viol_rms 0.0036
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0276
_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 5 SER 0.000 0.000 . 0 "[ . 1]"
1 6 ILE 0.000 0.000 . 0 "[ . 1]"
1 7 SER 0.000 0.000 . 0 "[ . 1]"
1 8 ILE 0.000 0.000 . 0 "[ . 1]"
1 9 GLY 0.000 0.000 . 0 "[ . 1]"
1 10 TYR 0.000 0.000 . 0 "[ . 1]"
1 11 ALA 0.086 0.062 6 0 "[ . 1]"
1 12 GLN 0.000 0.000 . 0 "[ . 1]"
1 28 GLY 0.086 0.062 6 0 "[ . 1]"
1 29 PHE 0.000 0.000 . 0 "[ . 1]"
1 30 ASN 0.000 0.000 . 0 "[ . 1]"
1 31 LEU 0.000 0.000 . 0 "[ . 1]"
1 32 LYS 0.000 0.000 . 0 "[ . 1]"
1 33 TYR 0.000 0.000 . 0 "[ . 1]"
1 34 ARG 0.000 0.000 . 0 "[ . 1]"
1 35 TYR 0.000 0.000 . 0 "[ . 1]"
1 42 GLY 0.000 0.000 . 0 "[ . 1]"
1 43 VAL 0.000 0.000 . 0 "[ . 1]"
1 44 ILE 0.000 0.000 . 0 "[ . 1]"
1 45 GLY 0.000 0.000 . 0 "[ . 1]"
1 46 SER 0.000 0.000 . 0 "[ . 1]"
1 47 PHE 0.000 0.000 . 0 "[ . 1]"
1 48 ALA 0.000 0.000 . 0 "[ . 1]"
1 49 GLN 0.000 0.000 . 0 "[ . 1]"
1 50 THR 0.000 0.000 . 0 "[ . 1]"
1 70 TYR 0.000 0.000 . 0 "[ . 1]"
1 71 TYR 0.000 0.000 . 0 "[ . 1]"
1 72 SER 0.000 0.000 . 0 "[ . 1]"
1 73 VAL 0.000 0.000 . 0 "[ . 1]"
1 74 THR 0.000 0.000 . 0 "[ . 1]"
1 75 ALA 0.000 0.000 . 0 "[ . 1]"
1 76 GLY 0.000 0.000 . 0 "[ . 1]"
1 78 VAL 0.000 0.000 . 0 "[ . 1]"
1 79 PHE 0.000 0.000 . 0 "[ . 1]"
1 81 ILE 0.000 0.000 . 0 "[ . 1]"
1 82 ASN 0.000 0.000 . 0 "[ . 1]"
1 84 TYR 0.000 0.000 . 0 "[ . 1]"
1 85 VAL 0.000 0.000 . 0 "[ . 1]"
1 86 SER 0.000 0.000 . 0 "[ . 1]"
1 87 LEU 0.000 0.000 . 0 "[ . 1]"
1 88 TYR 0.000 0.000 . 0 "[ . 1]"
1 90 LEU 0.000 0.000 . 0 "[ . 1]"
1 91 LEU 0.000 0.000 . 0 "[ . 1]"
1 92 GLY 0.000 0.000 . 0 "[ . 1]"
1 93 ALA 0.000 0.000 . 0 "[ . 1]"
1 94 GLY 0.025 0.025 7 0 "[ . 1]"
1 95 HIS 0.000 0.000 . 0 "[ . 1]"
1 114 SER 0.025 0.025 7 0 "[ . 1]"
1 116 ALA 0.000 0.000 . 0 "[ . 1]"
1 117 TYR 0.000 0.000 . 0 "[ . 1]"
1 118 GLY 0.000 0.000 . 0 "[ . 1]"
1 119 ALA 0.000 0.000 . 0 "[ . 1]"
1 120 GLY 0.000 0.000 . 0 "[ . 1]"
1 121 LEU 0.000 0.000 . 0 "[ . 1]"
1 122 GLN 0.000 0.000 . 0 "[ . 1]"
1 123 PHE 0.000 0.000 . 0 "[ . 1]"
1 130 VAL 0.000 0.000 . 0 "[ . 1]"
1 131 ILE 0.000 0.000 . 0 "[ . 1]"
1 132 ASP 0.000 0.000 . 0 "[ . 1]"
1 133 ALA 0.000 0.000 . 0 "[ . 1]"
1 134 SER 0.000 0.000 . 0 "[ . 1]"
1 135 TYR 0.000 0.000 . 0 "[ . 1]"
1 136 GLU 0.000 0.000 . 0 "[ . 1]"
1 137 TYR 0.000 0.000 . 0 "[ . 1]"
1 138 SER 0.000 0.000 . 0 "[ . 1]"
1 145 VAL 0.000 0.000 . 0 "[ . 1]"
1 147 THR 0.000 0.000 . 0 "[ . 1]"
1 148 TRP 0.000 0.000 . 0 "[ . 1]"
1 149 MET 0.000 0.000 . 0 "[ . 1]"
1 150 LEU 0.000 0.000 . 0 "[ . 1]"
1 151 GLY 0.000 0.000 . 0 "[ . 1]"
1 152 ALA 0.000 0.000 . 0 "[ . 1]"
1 153 GLY 0.000 0.000 . 0 "[ . 1]"
1 154 TYR 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 5 SER H 1 34 ARG H 3.000 . 4.200 2.976 2.662 3.430 . 0 0 "[ . 1]" 1
2 1 7 SER H 1 32 LYS H 3.000 . 4.200 3.245 3.115 3.377 . 0 0 "[ . 1]" 1
3 1 9 GLY H 1 30 ASN H 3.000 . 4.200 3.129 2.927 3.441 . 0 0 "[ . 1]" 1
4 1 11 ALA H 1 28 GLY H 3.000 . 4.200 3.875 2.882 4.262 0.062 6 0 "[ . 1]" 1
5 1 29 PHE H 1 49 GLN H 3.000 . 4.200 2.843 2.481 3.285 . 0 0 "[ . 1]" 1
6 1 31 LEU H 1 47 PHE H 3.000 . 4.200 2.811 2.696 3.061 . 0 0 "[ . 1]" 1
7 1 33 TYR H 1 45 GLY H 3.000 . 4.200 2.744 2.672 2.795 . 0 0 "[ . 1]" 1
8 1 35 TYR H 1 43 VAL H 3.000 . 4.200 3.352 3.110 3.642 . 0 0 "[ . 1]" 1
9 1 42 GLY H 1 78 VAL H 3.000 . 4.200 2.687 2.440 3.139 . 0 0 "[ . 1]" 1
10 1 44 ILE H 1 76 GLY H 3.000 . 4.200 2.856 2.691 3.108 . 0 0 "[ . 1]" 1
11 1 46 SER H 1 74 THR H 3.000 . 4.200 3.087 2.972 3.210 . 0 0 "[ . 1]" 1
12 1 48 ALA H 1 72 SER H 3.000 . 4.200 3.146 2.984 3.270 . 0 0 "[ . 1]" 1
13 1 50 THR H 1 70 TYR H 3.000 . 4.200 3.100 2.969 3.271 . 0 0 "[ . 1]" 1
14 1 71 TYR H 1 95 HIS H 3.000 . 4.200 2.884 2.780 3.038 . 0 0 "[ . 1]" 1
15 1 73 VAL H 1 93 ALA H 3.000 . 4.200 3.155 3.089 3.237 . 0 0 "[ . 1]" 1
16 1 75 ALA H 1 91 LEU H 3.000 . 4.200 2.493 2.284 2.701 . 0 0 "[ . 1]" 1
17 1 79 PHE H 1 87 LEU H 3.000 . 4.200 3.006 2.770 3.220 . 0 0 "[ . 1]" 1
18 1 81 ILE H 1 85 VAL H 3.000 . 4.200 3.426 3.295 3.572 . 0 0 "[ . 1]" 1
19 1 82 ASN H 1 84 TYR H 3.000 . 4.200 2.832 2.632 2.905 . 0 0 "[ . 1]" 1
20 1 86 SER H 1 122 GLN H 3.000 . 4.200 3.125 2.752 3.412 . 0 0 "[ . 1]" 1
21 1 88 TYR H 1 120 GLY H 3.000 . 4.200 2.957 2.724 3.389 . 0 0 "[ . 1]" 1
22 1 90 LEU H 1 118 GLY H 3.000 . 4.200 3.088 2.954 3.262 . 0 0 "[ . 1]" 1
23 1 92 GLY H 1 116 ALA H 3.000 . 4.200 3.133 2.912 3.507 . 0 0 "[ . 1]" 1
24 1 94 GLY H 1 114 SER H 3.000 . 4.200 3.422 2.732 4.225 0.025 7 0 "[ . 1]" 1
25 1 117 TYR H 1 137 TYR H 3.000 . 4.200 2.906 2.710 3.089 . 0 0 "[ . 1]" 1
26 1 119 ALA H 1 135 TYR H 3.000 . 4.200 2.755 2.647 2.826 . 0 0 "[ . 1]" 1
27 1 121 LEU H 1 133 ALA H 3.000 . 4.200 3.027 2.753 3.349 . 0 0 "[ . 1]" 1
28 1 123 PHE H 1 131 ILE H 3.000 . 4.200 3.212 2.872 3.494 . 0 0 "[ . 1]" 1
29 1 130 VAL H 1 153 GLY H 3.000 . 4.200 2.809 2.494 3.095 . 0 0 "[ . 1]" 1
30 1 132 ASP H 1 151 GLY H 3.000 . 4.200 3.535 3.348 3.817 . 0 0 "[ . 1]" 1
31 1 134 SER H 1 149 MET H 3.000 . 4.200 3.154 2.944 3.409 . 0 0 "[ . 1]" 1
32 1 136 GLU H 1 147 THR H 3.000 . 4.200 3.123 2.941 3.378 . 0 0 "[ . 1]" 1
33 1 138 SER H 1 145 VAL H 3.000 . 4.200 3.365 3.131 3.625 . 0 0 "[ . 1]" 1
34 1 12 GLN H 1 148 TRP H 3.000 . 4.200 2.809 2.586 3.040 . 0 0 "[ . 1]" 1
35 1 10 TYR H 1 150 LEU H 3.000 . 4.200 2.971 2.758 3.141 . 0 0 "[ . 1]" 1
36 1 8 ILE H 1 152 ALA H 3.000 . 4.200 3.049 2.920 3.202 . 0 0 "[ . 1]" 1
37 1 6 ILE H 1 154 TYR H 3.000 . 4.200 2.983 2.800 3.187 . 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 67
_Distance_constraint_stats_list.Viol_count 172
_Distance_constraint_stats_list.Viol_total 68.044
_Distance_constraint_stats_list.Viol_max 0.189
_Distance_constraint_stats_list.Viol_rms 0.0247
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0102
_Distance_constraint_stats_list.Viol_average_violations_only 0.0396
_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 5 SER 0.196 0.078 8 0 "[ . 1]"
1 6 ILE 0.354 0.115 3 0 "[ . 1]"
1 7 SER 0.040 0.020 1 0 "[ . 1]"
1 8 ILE 0.000 0.000 . 0 "[ . 1]"
1 9 GLY 0.000 0.000 . 0 "[ . 1]"
1 10 TYR 0.258 0.108 7 0 "[ . 1]"
1 12 GLN 0.249 0.125 6 0 "[ . 1]"
1 29 PHE 0.028 0.028 10 0 "[ . 1]"
1 30 ASN 0.000 0.000 . 0 "[ . 1]"
1 31 LEU 0.027 0.019 3 0 "[ . 1]"
1 32 LYS 0.040 0.020 1 0 "[ . 1]"
1 33 TYR 0.027 0.027 7 0 "[ . 1]"
1 34 ARG 0.196 0.078 8 0 "[ . 1]"
1 35 TYR 0.244 0.148 1 0 "[ . 1]"
1 42 GLY 0.394 0.189 1 0 "[ . 1]"
1 43 VAL 0.244 0.148 1 0 "[ . 1]"
1 44 ILE 0.013 0.013 4 0 "[ . 1]"
1 45 GLY 0.027 0.027 7 0 "[ . 1]"
1 46 SER 0.087 0.035 5 0 "[ . 1]"
1 47 PHE 0.027 0.019 3 0 "[ . 1]"
1 48 ALA 0.009 0.005 8 0 "[ . 1]"
1 49 GLN 0.028 0.028 10 0 "[ . 1]"
1 50 THR 0.004 0.004 3 0 "[ . 1]"
1 70 TYR 0.004 0.004 3 0 "[ . 1]"
1 71 TYR 0.123 0.042 4 0 "[ . 1]"
1 72 SER 0.009 0.005 8 0 "[ . 1]"
1 73 VAL 0.281 0.074 6 0 "[ . 1]"
1 74 THR 0.087 0.035 5 0 "[ . 1]"
1 75 ALA 0.218 0.050 1 0 "[ . 1]"
1 76 GLY 0.013 0.013 4 0 "[ . 1]"
1 77 PRO 0.995 0.175 7 0 "[ . 1]"
1 78 VAL 0.394 0.189 1 0 "[ . 1]"
1 79 PHE 0.662 0.095 4 0 "[ . 1]"
1 81 ILE 0.270 0.087 7 0 "[ . 1]"
1 85 VAL 0.270 0.087 7 0 "[ . 1]"
1 86 SER 0.253 0.075 3 0 "[ . 1]"
1 87 LEU 0.662 0.095 4 0 "[ . 1]"
1 88 TYR 0.173 0.090 6 0 "[ . 1]"
1 89 GLY 0.995 0.175 7 0 "[ . 1]"
1 90 LEU 0.065 0.036 7 0 "[ . 1]"
1 91 LEU 0.218 0.050 1 0 "[ . 1]"
1 92 GLY 0.026 0.026 7 0 "[ . 1]"
1 93 ALA 0.281 0.074 6 0 "[ . 1]"
1 94 GLY 0.219 0.060 9 0 "[ . 1]"
1 95 HIS 0.123 0.042 4 0 "[ . 1]"
1 114 SER 0.219 0.060 9 0 "[ . 1]"
1 116 ALA 0.026 0.026 7 0 "[ . 1]"
1 117 TYR 0.051 0.017 7 0 "[ . 1]"
1 118 GLY 0.065 0.036 7 0 "[ . 1]"
1 119 ALA 0.140 0.106 1 0 "[ . 1]"
1 120 GLY 0.173 0.090 6 0 "[ . 1]"
1 121 LEU 0.123 0.055 6 0 "[ . 1]"
1 122 GLN 0.253 0.075 3 0 "[ . 1]"
1 123 PHE 0.167 0.074 5 0 "[ . 1]"
1 130 VAL 0.080 0.031 5 0 "[ . 1]"
1 131 ILE 0.167 0.074 5 0 "[ . 1]"
1 132 ASP 0.198 0.043 9 0 "[ . 1]"
1 133 ALA 0.123 0.055 6 0 "[ . 1]"
1 134 SER 0.206 0.075 5 0 "[ . 1]"
1 135 TYR 0.140 0.106 1 0 "[ . 1]"
1 136 GLU 0.268 0.067 7 0 "[ . 1]"
1 137 TYR 0.051 0.017 7 0 "[ . 1]"
1 138 SER 0.357 0.079 6 0 "[ . 1]"
1 145 VAL 0.357 0.079 6 0 "[ . 1]"
1 147 THR 0.268 0.067 7 0 "[ . 1]"
1 148 TRP 0.249 0.125 6 0 "[ . 1]"
1 149 MET 0.206 0.075 5 0 "[ . 1]"
1 150 LEU 0.258 0.108 7 0 "[ . 1]"
1 151 GLY 0.198 0.043 9 0 "[ . 1]"
1 152 ALA 0.000 0.000 . 0 "[ . 1]"
1 153 GLY 0.080 0.031 5 0 "[ . 1]"
1 154 TYR 0.354 0.115 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 5 SER H 1 34 ARG O 2.100 . 2.400 2.129 1.839 2.478 0.078 8 0 "[ . 1]" 2
2 1 7 SER H 1 32 LYS O 2.100 . 2.400 1.884 1.780 2.019 0.020 5 0 "[ . 1]" 2
3 1 9 GLY H 1 30 ASN O 2.100 . 2.400 2.111 1.957 2.331 . 0 0 "[ . 1]" 2
4 1 5 SER O 1 34 ARG H 2.100 . 2.400 1.952 1.832 2.103 . 0 0 "[ . 1]" 2
5 1 7 SER O 1 32 LYS H 2.100 . 2.400 1.905 1.780 2.085 0.020 1 0 "[ . 1]" 2
6 1 9 GLY O 1 30 ASN H 2.100 . 2.400 2.029 1.827 2.272 . 0 0 "[ . 1]" 2
7 1 29 PHE O 1 49 GLN H 2.100 . 2.400 2.151 1.865 2.428 0.028 10 0 "[ . 1]" 2
8 1 31 LEU O 1 47 PHE H 2.100 . 2.400 1.901 1.781 2.065 0.019 3 0 "[ . 1]" 2
9 1 33 TYR O 1 45 GLY H 2.100 . 2.400 2.043 1.840 2.248 . 0 0 "[ . 1]" 2
10 1 35 TYR O 1 43 VAL H 2.100 . 2.400 2.310 1.987 2.548 0.148 1 0 "[ . 1]" 2
11 1 31 LEU H 1 47 PHE O 2.100 . 2.400 1.931 1.837 2.040 . 0 0 "[ . 1]" 2
12 1 33 TYR H 1 45 GLY O 2.100 . 2.400 1.886 1.773 2.058 0.027 7 0 "[ . 1]" 2
13 1 35 TYR H 1 43 VAL O 2.100 . 2.400 1.998 1.801 2.236 . 0 0 "[ . 1]" 2
14 1 42 GLY H 1 78 VAL O 2.100 . 2.400 2.296 1.793 2.589 0.189 1 0 "[ . 1]" 2
15 1 44 ILE H 1 76 GLY O 2.100 . 2.400 1.926 1.787 2.150 0.013 4 0 "[ . 1]" 2
16 1 46 SER H 1 74 THR O 2.100 . 2.400 1.813 1.765 1.881 0.035 5 0 "[ . 1]" 2
17 1 48 ALA H 1 72 SER O 2.100 . 2.400 1.898 1.795 2.041 0.005 8 0 "[ . 1]" 2
18 1 50 THR H 1 70 TYR O 2.100 . 2.400 1.984 1.796 2.226 0.004 3 0 "[ . 1]" 2
19 1 42 GLY O 1 78 VAL H 2.100 . 2.400 1.938 1.811 2.153 . 0 0 "[ . 1]" 2
20 1 44 ILE O 1 76 GLY H 2.100 . 2.400 2.201 2.009 2.353 . 0 0 "[ . 1]" 2
21 1 46 SER O 1 74 THR H 2.100 . 2.400 1.983 1.822 2.105 . 0 0 "[ . 1]" 2
22 1 48 ALA O 1 72 SER H 2.100 . 2.400 1.931 1.796 2.150 0.004 2 0 "[ . 1]" 2
23 1 71 TYR H 1 95 HIS O 2.100 . 2.400 1.913 1.764 2.234 0.036 9 0 "[ . 1]" 2
24 1 73 VAL H 1 93 ALA O 2.100 . 2.400 2.226 2.075 2.427 0.027 4 0 "[ . 1]" 2
25 1 75 ALA H 1 91 LEU O 2.100 . 2.400 2.035 1.897 2.289 . 0 0 "[ . 1]" 2
26 1 79 PHE H 1 87 LEU O 2.100 . 2.400 1.857 1.717 2.037 0.083 6 0 "[ . 1]" 2
27 1 81 ILE H 1 85 VAL O 2.100 . 2.400 2.344 1.818 2.487 0.087 7 0 "[ . 1]" 2
28 1 71 TYR O 1 95 HIS H 2.100 . 2.400 1.882 1.758 2.168 0.042 4 0 "[ . 1]" 2
29 1 73 VAL O 1 93 ALA H 2.100 . 2.400 2.408 2.286 2.474 0.074 6 0 "[ . 1]" 2
30 1 75 ALA O 1 91 LEU H 2.100 . 2.400 2.332 2.023 2.450 0.050 1 0 "[ . 1]" 2
31 1 77 PRO O 1 89 GLY H 2.100 . 2.400 2.500 2.427 2.575 0.175 7 0 "[ . 1]" 2
32 1 79 PHE O 1 87 LEU H 2.100 . 2.400 1.771 1.705 1.910 0.095 4 0 "[ . 1]" 2
33 1 86 SER H 1 122 GLN O 2.100 . 2.400 2.325 1.902 2.475 0.075 3 0 "[ . 1]" 2
34 1 88 TYR H 1 120 GLY O 2.100 . 2.400 1.978 1.762 2.490 0.090 6 0 "[ . 1]" 2
35 1 90 LEU H 1 118 GLY O 2.100 . 2.400 1.897 1.764 2.390 0.036 7 0 "[ . 1]" 2
36 1 92 GLY H 1 116 ALA O 2.100 . 2.400 2.045 1.802 2.379 . 0 0 "[ . 1]" 2
37 1 94 GLY H 1 114 SER O 2.100 . 2.400 2.017 1.767 2.460 0.060 9 0 "[ . 1]" 2
38 1 86 SER O 1 122 GLN H 2.100 . 2.400 2.048 1.813 2.458 0.058 8 0 "[ . 1]" 2
39 1 88 TYR O 1 120 GLY H 2.100 . 2.400 1.982 1.842 2.258 . 0 0 "[ . 1]" 2
40 1 90 LEU O 1 118 GLY H 2.100 . 2.400 2.034 1.793 2.283 0.007 9 0 "[ . 1]" 2
41 1 92 GLY O 1 116 ALA H 2.100 . 2.400 1.953 1.774 2.278 0.026 7 0 "[ . 1]" 2
42 1 117 TYR H 1 137 TYR O 2.100 . 2.400 2.066 1.873 2.236 . 0 0 "[ . 1]" 2
43 1 119 ALA H 1 135 TYR O 2.100 . 2.400 2.317 2.140 2.506 0.106 1 0 "[ . 1]" 2
44 1 121 LEU H 1 133 ALA O 2.100 . 2.400 2.018 1.770 2.347 0.030 1 0 "[ . 1]" 2
45 1 123 PHE H 1 131 ILE O 2.100 . 2.400 2.063 1.823 2.407 0.007 6 0 "[ . 1]" 2
46 1 117 TYR O 1 137 TYR H 2.100 . 2.400 1.817 1.783 1.869 0.017 7 0 "[ . 1]" 2
47 1 119 ALA O 1 135 TYR H 2.100 . 2.400 1.986 1.813 2.162 . 0 0 "[ . 1]" 2
48 1 121 LEU O 1 133 ALA H 2.100 . 2.400 2.222 1.929 2.455 0.055 6 0 "[ . 1]" 2
49 1 123 PHE O 1 131 ILE H 2.100 . 2.400 2.104 1.857 2.474 0.074 5 0 "[ . 1]" 2
50 1 130 VAL H 1 153 GLY O 2.100 . 2.400 2.167 1.901 2.424 0.024 1 0 "[ . 1]" 2
51 1 132 ASP H 1 151 GLY O 2.100 . 2.400 2.251 2.033 2.443 0.043 9 0 "[ . 1]" 2
52 1 134 SER H 1 149 MET O 2.100 . 2.400 1.987 1.825 2.188 . 0 0 "[ . 1]" 2
53 1 136 GLU H 1 147 THR O 2.100 . 2.400 1.856 1.733 2.127 0.067 7 0 "[ . 1]" 2
54 1 138 SER H 1 145 VAL O 2.100 . 2.400 1.880 1.736 2.295 0.064 4 0 "[ . 1]" 2
55 1 130 VAL O 1 153 GLY H 2.100 . 2.400 1.906 1.769 2.101 0.031 5 0 "[ . 1]" 2
56 1 132 ASP O 1 151 GLY H 2.100 . 2.400 2.261 2.057 2.438 0.038 8 0 "[ . 1]" 2
57 1 134 SER O 1 149 MET H 2.100 . 2.400 1.824 1.725 2.024 0.075 5 0 "[ . 1]" 2
58 1 136 GLU O 1 147 THR H 2.100 . 2.400 1.813 1.758 1.962 0.042 7 0 "[ . 1]" 2
59 1 138 SER O 1 145 VAL H 2.100 . 2.400 2.217 1.781 2.479 0.079 6 0 "[ . 1]" 2
60 1 12 GLN O 1 148 TRP H 2.100 . 2.400 2.002 1.766 2.525 0.125 6 0 "[ . 1]" 2
61 1 10 TYR O 1 150 LEU H 2.100 . 2.400 2.394 2.248 2.508 0.108 7 0 "[ . 1]" 2
62 1 8 ILE O 1 152 ALA H 2.100 . 2.400 2.179 1.954 2.347 . 0 0 "[ . 1]" 2
63 1 6 ILE O 1 154 TYR H 2.100 . 2.400 2.058 1.792 2.292 0.008 5 0 "[ . 1]" 2
64 1 12 GLN H 1 148 TRP O 2.100 . 2.400 1.862 1.754 2.127 0.046 1 0 "[ . 1]" 2
65 1 10 TYR H 1 150 LEU O 2.100 . 2.400 2.176 2.086 2.413 0.013 7 0 "[ . 1]" 2
66 1 8 ILE H 1 152 ALA O 2.100 . 2.400 2.098 1.898 2.276 . 0 0 "[ . 1]" 2
67 1 6 ILE H 1 154 TYR O 2.100 . 2.400 2.378 2.029 2.515 0.115 3 0 "[ . 1]" 2
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