NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640006 |
6n2m   |
30543 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6n2m
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 180
_Distance_constraint_stats_list.Viol_count 2007
_Distance_constraint_stats_list.Viol_total 2104.528
_Distance_constraint_stats_list.Viol_max 0.192
_Distance_constraint_stats_list.Viol_rms 0.0376
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0292
_Distance_constraint_stats_list.Viol_average_violations_only 0.0524
_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 14 LEU 1.927 0.128 15 0 "[ . 1 . 2]"
1 15 GLU 2.573 0.115 8 0 "[ . 1 . 2]"
1 17 PHE 2.773 0.128 15 0 "[ . 1 . 2]"
1 18 ARG 2.871 0.115 8 0 "[ . 1 . 2]"
1 20 THR 1.331 0.131 6 0 "[ . 1 . 2]"
1 21 LEU 0.846 0.091 11 0 "[ . 1 . 2]"
1 22 THR 0.298 0.062 13 0 "[ . 1 . 2]"
1 24 VAL 1.331 0.131 6 0 "[ . 1 . 2]"
1 26 ASP 4.658 0.192 9 0 "[ . 1 . 2]"
1 29 ARG 4.658 0.192 9 0 "[ . 1 . 2]"
1 30 ILE 1.398 0.084 9 0 "[ . 1 . 2]"
1 34 LEU 1.398 0.084 9 0 "[ . 1 . 2]"
1 35 ARG 1.783 0.115 13 0 "[ . 1 . 2]"
1 38 LYS 1.783 0.115 13 0 "[ . 1 . 2]"
1 43 ASP 2.232 0.131 6 0 "[ . 1 . 2]"
1 44 ASP 0.518 0.081 12 0 "[ . 1 . 2]"
1 47 GLN 2.232 0.131 6 0 "[ . 1 . 2]"
1 48 VAL 0.518 0.081 12 0 "[ . 1 . 2]"
1 59 ARG 0.484 0.080 3 0 "[ . 1 . 2]"
1 63 VAL 0.484 0.080 3 0 "[ . 1 . 2]"
1 64 LEU 0.706 0.083 14 0 "[ . 1 . 2]"
1 65 LEU 1.129 0.110 10 0 "[ . 1 . 2]"
1 68 LEU 0.706 0.083 14 0 "[ . 1 . 2]"
1 69 GLN 1.129 0.110 10 0 "[ . 1 . 2]"
1 73 HIS 0.864 0.062 3 0 "[ . 1 . 2]"
1 74 LYS 0.945 0.087 18 0 "[ . 1 . 2]"
1 75 GLY 0.752 0.070 16 0 "[ . 1 . 2]"
1 76 TYR 1.345 0.088 19 0 "[ . 1 . 2]"
1 77 VAL 1.282 0.062 3 0 "[ . 1 . 2]"
1 78 ALA 2.083 0.095 2 0 "[ . 1 . 2]"
1 79 PHE 1.451 0.100 7 0 "[ . 1 . 2]"
1 80 LEU 1.664 0.088 19 0 "[ . 1 . 2]"
1 81 GLU 0.418 0.052 3 0 "[ . 1 . 2]"
1 82 SER 1.640 0.095 2 0 "[ . 1 . 2]"
1 83 LEU 0.699 0.100 7 0 "[ . 1 . 2]"
1 84 GLU 0.318 0.078 12 0 "[ . 1 . 2]"
1 86 TYR 0.502 0.075 11 0 "[ . 1 . 2]"
1 88 PRO 0.523 0.079 9 0 "[ . 1 . 2]"
1 89 GLN 2.183 0.133 16 0 "[ . 1 . 2]"
1 91 TYR 2.223 0.115 15 0 "[ . 1 . 2]"
1 92 LYS 0.523 0.079 9 0 "[ . 1 . 2]"
1 93 LYS 2.183 0.133 16 0 "[ . 1 . 2]"
1 95 THR 2.223 0.115 15 0 "[ . 1 . 2]"
1 103 PHE 1.788 0.097 19 0 "[ . 1 . 2]"
1 104 SER 0.695 0.057 14 0 "[ . 1 . 2]"
1 105 MET 0.907 0.125 3 0 "[ . 1 . 2]"
1 107 ILE 1.788 0.097 19 0 "[ . 1 . 2]"
1 108 ASP 0.695 0.057 14 0 "[ . 1 . 2]"
1 109 ALA 0.907 0.125 3 0 "[ . 1 . 2]"
1 112 GLU 0.310 0.052 9 0 "[ . 1 . 2]"
1 113 SER 1.000 0.090 19 0 "[ . 1 . 2]"
1 114 GLY 2.177 0.110 14 0 "[ . 1 . 2]"
1 115 LEU 0.086 0.036 7 0 "[ . 1 . 2]"
1 116 THR 0.742 0.068 2 0 "[ . 1 . 2]"
1 117 GLN 2.568 0.115 10 0 "[ . 1 . 2]"
1 118 LEU 3.328 0.115 17 0 "[ . 1 . 2]"
1 119 LEU 0.086 0.036 7 0 "[ . 1 . 2]"
1 120 MET 0.432 0.068 2 0 "[ . 1 . 2]"
1 121 THR 4.519 0.178 16 0 "[ . 1 . 2]"
1 122 GLU 1.151 0.115 17 0 "[ . 1 . 2]"
1 123 VAL 0.957 0.099 9 0 "[ . 1 . 2]"
1 124 MET 4.135 0.178 16 0 "[ . 1 . 2]"
1 125 LYS 0.912 0.078 12 0 "[ . 1 . 2]"
1 126 LEU 0.044 0.025 5 0 "[ . 1 . 2]"
1 127 GLN 0.957 0.099 9 0 "[ . 1 . 2]"
1 128 LYS 2.394 0.104 5 0 "[ . 1 . 2]"
1 129 LYS 0.912 0.078 12 0 "[ . 1 . 2]"
1 130 VAL 0.743 0.058 4 0 "[ . 1 . 2]"
1 131 GLN 2.196 0.150 7 0 "[ . 1 . 2]"
1 132 ASP 1.210 0.104 5 0 "[ . 1 . 2]"
1 133 LEU 0.601 0.085 9 0 "[ . 1 . 2]"
1 134 THR 1.346 0.070 19 0 "[ . 1 . 2]"
1 135 ALA 2.196 0.150 7 0 "[ . 1 . 2]"
1 137 LEU 0.601 0.085 9 0 "[ . 1 . 2]"
1 138 SER 0.647 0.070 19 0 "[ . 1 . 2]"
2 14 LEU 1.826 0.162 13 0 "[ . 1 . 2]"
2 15 GLU 2.368 0.109 7 0 "[ . 1 . 2]"
2 17 PHE 2.702 0.162 13 0 "[ . 1 . 2]"
2 18 ARG 2.650 0.109 7 0 "[ . 1 . 2]"
2 20 THR 1.272 0.093 2 0 "[ . 1 . 2]"
2 21 LEU 0.875 0.084 18 0 "[ . 1 . 2]"
2 22 THR 0.282 0.072 19 0 "[ . 1 . 2]"
2 24 VAL 1.272 0.093 2 0 "[ . 1 . 2]"
2 26 ASP 4.047 0.187 13 0 "[ . 1 . 2]"
2 29 ARG 4.047 0.187 13 0 "[ . 1 . 2]"
2 30 ILE 0.994 0.074 4 0 "[ . 1 . 2]"
2 34 LEU 0.994 0.074 4 0 "[ . 1 . 2]"
2 35 ARG 1.876 0.128 11 0 "[ . 1 . 2]"
2 38 LYS 1.876 0.128 11 0 "[ . 1 . 2]"
2 43 ASP 2.160 0.132 14 0 "[ . 1 . 2]"
2 44 ASP 0.817 0.099 3 0 "[ . 1 . 2]"
2 47 GLN 2.160 0.132 14 0 "[ . 1 . 2]"
2 48 VAL 0.817 0.099 3 0 "[ . 1 . 2]"
2 59 ARG 0.597 0.100 12 0 "[ . 1 . 2]"
2 63 VAL 0.597 0.100 12 0 "[ . 1 . 2]"
2 64 LEU 0.393 0.077 18 0 "[ . 1 . 2]"
2 65 LEU 1.588 0.143 6 0 "[ . 1 . 2]"
2 68 LEU 0.393 0.077 18 0 "[ . 1 . 2]"
2 69 GLN 1.588 0.143 6 0 "[ . 1 . 2]"
2 73 HIS 0.863 0.079 19 0 "[ . 1 . 2]"
2 74 LYS 0.905 0.074 12 0 "[ . 1 . 2]"
2 75 GLY 0.645 0.066 7 0 "[ . 1 . 2]"
2 76 TYR 1.373 0.119 1 0 "[ . 1 . 2]"
2 77 VAL 1.411 0.095 19 0 "[ . 1 . 2]"
2 78 ALA 2.524 0.118 16 0 "[ . 1 . 2]"
2 79 PHE 1.093 0.066 7 0 "[ . 1 . 2]"
2 80 LEU 1.560 0.119 1 0 "[ . 1 . 2]"
2 81 GLU 0.548 0.095 19 0 "[ . 1 . 2]"
2 82 SER 2.352 0.126 16 0 "[ . 1 . 2]"
2 83 LEU 0.448 0.055 1 0 "[ . 1 . 2]"
2 84 GLU 0.186 0.041 8 0 "[ . 1 . 2]"
2 86 TYR 0.734 0.126 16 0 "[ . 1 . 2]"
2 88 PRO 0.563 0.088 3 0 "[ . 1 . 2]"
2 89 GLN 2.038 0.132 18 0 "[ . 1 . 2]"
2 91 TYR 2.081 0.099 14 0 "[ . 1 . 2]"
2 92 LYS 0.563 0.088 3 0 "[ . 1 . 2]"
2 93 LYS 2.038 0.132 18 0 "[ . 1 . 2]"
2 95 THR 2.081 0.099 14 0 "[ . 1 . 2]"
2 103 PHE 1.733 0.103 14 0 "[ . 1 . 2]"
2 104 SER 0.719 0.064 17 0 "[ . 1 . 2]"
2 105 MET 0.988 0.103 8 0 "[ . 1 . 2]"
2 107 ILE 1.733 0.103 14 0 "[ . 1 . 2]"
2 108 ASP 0.719 0.064 17 0 "[ . 1 . 2]"
2 109 ALA 0.988 0.103 8 0 "[ . 1 . 2]"
2 112 GLU 0.116 0.038 5 0 "[ . 1 . 2]"
2 113 SER 0.773 0.077 2 0 "[ . 1 . 2]"
2 114 GLY 2.014 0.105 5 0 "[ . 1 . 2]"
2 115 LEU 0.278 0.061 7 0 "[ . 1 . 2]"
2 116 THR 0.301 0.045 2 0 "[ . 1 . 2]"
2 117 GLN 1.898 0.105 12 0 "[ . 1 . 2]"
2 118 LEU 3.568 0.119 6 0 "[ . 1 . 2]"
2 119 LEU 0.278 0.061 7 0 "[ . 1 . 2]"
2 120 MET 0.185 0.045 2 0 "[ . 1 . 2]"
2 121 THR 4.159 0.175 16 0 "[ . 1 . 2]"
2 122 GLU 1.553 0.119 6 0 "[ . 1 . 2]"
2 123 VAL 0.832 0.063 8 0 "[ . 1 . 2]"
2 124 MET 4.055 0.175 16 0 "[ . 1 . 2]"
2 125 LYS 0.749 0.074 18 0 "[ . 1 . 2]"
2 126 LEU 0.124 0.050 1 0 "[ . 1 . 2]"
2 127 GLN 0.832 0.063 8 0 "[ . 1 . 2]"
2 128 LYS 2.436 0.113 19 0 "[ . 1 . 2]"
2 129 LYS 0.749 0.074 18 0 "[ . 1 . 2]"
2 130 VAL 0.815 0.055 4 0 "[ . 1 . 2]"
2 131 GLN 2.051 0.138 3 0 "[ . 1 . 2]"
2 132 ASP 1.414 0.113 19 0 "[ . 1 . 2]"
2 133 LEU 0.633 0.079 9 0 "[ . 1 . 2]"
2 134 THR 1.473 0.082 3 0 "[ . 1 . 2]"
2 135 ALA 2.051 0.138 3 0 "[ . 1 . 2]"
2 137 LEU 0.633 0.079 9 0 "[ . 1 . 2]"
2 138 SER 0.781 0.082 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 14 LEU O 1 17 PHE H 2.000 . 2.000 2.096 2.051 2.128 0.128 15 0 "[ . 1 . 2]" 1
2 1 14 LEU O 1 17 PHE N 3.000 . 3.000 2.942 2.845 2.993 . 0 0 "[ . 1 . 2]" 1
3 1 15 GLU O 1 18 ARG H 2.000 . 2.000 2.090 2.071 2.115 0.115 8 0 "[ . 1 . 2]" 1
4 1 15 GLU O 1 18 ARG N 3.000 . 3.000 3.038 2.996 3.075 0.075 12 0 "[ . 1 . 2]" 1
5 1 17 PHE O 1 21 LEU H 2.000 . 2.000 2.031 1.963 2.091 0.091 11 0 "[ . 1 . 2]" 1
6 1 17 PHE O 1 21 LEU N 3.000 . 3.000 2.977 2.911 3.033 0.033 16 0 "[ . 1 . 2]" 1
7 1 18 ARG O 1 22 THR H 2.000 . 2.000 2.005 1.957 2.062 0.062 13 0 "[ . 1 . 2]" 1
8 1 18 ARG O 1 22 THR N 3.000 . 3.000 2.920 2.845 3.003 0.003 4 0 "[ . 1 . 2]" 1
9 1 20 THR O 1 24 VAL H 2.000 . 2.000 2.063 2.014 2.131 0.131 6 0 "[ . 1 . 2]" 1
10 1 20 THR O 1 24 VAL N 3.000 . 3.000 2.948 2.864 3.037 0.037 9 0 "[ . 1 . 2]" 1
11 1 26 ASP O 1 29 ARG H 2.000 . 2.000 2.149 2.122 2.192 0.192 9 0 "[ . 1 . 2]" 1
12 1 26 ASP O 1 29 ARG N 3.000 . 3.000 3.084 3.038 3.132 0.132 16 0 "[ . 1 . 2]" 1
13 1 30 ILE O 1 34 LEU H 2.000 . 2.000 2.046 1.974 2.084 0.084 9 0 "[ . 1 . 2]" 1
14 1 30 ILE O 1 34 LEU N 3.000 . 3.000 3.012 2.944 3.068 0.068 12 0 "[ . 1 . 2]" 1
15 1 35 ARG O 1 38 LYS H 2.000 . 2.000 2.089 2.047 2.115 0.115 13 0 "[ . 1 . 2]" 1
16 1 35 ARG O 1 38 LYS N 3.000 . 3.000 2.916 2.872 2.970 . 0 0 "[ . 1 . 2]" 1
17 1 43 ASP O 1 47 GLN H 2.000 . 2.000 2.085 2.036 2.131 0.131 6 0 "[ . 1 . 2]" 1
18 1 43 ASP O 1 47 GLN N 3.000 . 3.000 3.014 2.937 3.076 0.076 18 0 "[ . 1 . 2]" 1
19 1 44 ASP O 1 48 VAL H 2.000 . 2.000 1.991 1.904 2.081 0.081 12 0 "[ . 1 . 2]" 1
20 1 44 ASP O 1 48 VAL N 3.000 . 3.000 2.932 2.808 3.051 0.051 1 0 "[ . 1 . 2]" 1
21 1 59 ARG O 1 63 VAL H 2.000 . 2.000 2.014 1.926 2.080 0.080 3 0 "[ . 1 . 2]" 1
22 1 59 ARG O 1 63 VAL N 3.000 . 3.000 2.912 2.767 3.013 0.013 16 0 "[ . 1 . 2]" 1
23 1 64 LEU O 1 68 LEU H 2.000 . 2.000 2.019 1.918 2.083 0.083 14 0 "[ . 1 . 2]" 1
24 1 64 LEU O 1 68 LEU N 3.000 . 3.000 2.917 2.807 3.029 0.029 15 0 "[ . 1 . 2]" 1
25 1 65 LEU O 1 69 GLN H 2.000 . 2.000 2.056 1.995 2.110 0.110 10 0 "[ . 1 . 2]" 1
26 1 65 LEU O 1 69 GLN N 3.000 . 3.000 2.856 2.681 2.971 . 0 0 "[ . 1 . 2]" 1
27 1 73 HIS O 1 77 VAL H 2.000 . 2.000 2.030 1.964 2.062 0.062 3 0 "[ . 1 . 2]" 1
28 1 73 HIS O 1 77 VAL N 3.000 . 3.000 3.003 2.929 3.046 0.046 3 0 "[ . 1 . 2]" 1
29 1 74 LYS O 1 78 ALA H 2.000 . 2.000 2.043 2.004 2.087 0.087 18 0 "[ . 1 . 2]" 1
30 1 74 LYS O 1 78 ALA N 3.000 . 3.000 2.982 2.902 3.032 0.032 18 0 "[ . 1 . 2]" 1
31 1 75 GLY O 1 79 PHE H 2.000 . 2.000 2.037 1.994 2.070 0.070 16 0 "[ . 1 . 2]" 1
32 1 75 GLY O 1 79 PHE N 3.000 . 3.000 2.932 2.855 2.975 . 0 0 "[ . 1 . 2]" 1
33 1 76 TYR O 1 80 LEU H 2.000 . 2.000 2.045 1.963 2.088 0.088 19 0 "[ . 1 . 2]" 1
34 1 76 TYR O 1 80 LEU N 3.000 . 3.000 3.010 2.906 3.055 0.055 10 0 "[ . 1 . 2]" 1
35 1 77 VAL O 1 81 GLU H 2.000 . 2.000 2.004 1.921 2.052 0.052 3 0 "[ . 1 . 2]" 1
36 1 77 VAL O 1 81 GLU N 3.000 . 3.000 2.939 2.818 3.015 0.015 2 0 "[ . 1 . 2]" 1
37 1 78 ALA O 1 82 SER H 2.000 . 2.000 2.051 2.013 2.095 0.095 2 0 "[ . 1 . 2]" 1
38 1 78 ALA O 1 82 SER N 3.000 . 3.000 2.974 2.924 3.037 0.037 18 0 "[ . 1 . 2]" 1
39 1 79 PHE O 1 83 LEU H 2.000 . 2.000 2.023 1.956 2.100 0.100 7 0 "[ . 1 . 2]" 1
40 1 79 PHE O 1 83 LEU N 3.000 . 3.000 2.906 2.797 3.028 0.028 14 0 "[ . 1 . 2]" 1
41 1 80 LEU O 1 84 GLU H 2.000 . 2.000 2.008 1.967 2.078 0.078 12 0 "[ . 1 . 2]" 1
42 1 80 LEU O 1 84 GLU N 3.000 . 3.000 2.831 2.709 3.005 0.005 12 0 "[ . 1 . 2]" 1
43 1 82 SER O 1 86 TYR H 2.000 . 2.000 2.000 1.911 2.075 0.075 11 0 "[ . 1 . 2]" 1
44 1 82 SER O 1 86 TYR N 3.000 . 3.000 2.949 2.822 3.037 0.037 2 0 "[ . 1 . 2]" 1
45 1 88 PRO O 1 92 LYS H 2.000 . 2.000 2.017 1.927 2.079 0.079 9 0 "[ . 1 . 2]" 1
46 1 88 PRO O 1 92 LYS N 3.000 . 3.000 2.946 2.828 3.022 0.022 9 0 "[ . 1 . 2]" 1
47 1 89 GLN O 1 93 LYS H 2.000 . 2.000 2.092 2.029 2.133 0.133 16 0 "[ . 1 . 2]" 1
48 1 89 GLN O 1 93 LYS N 3.000 . 3.000 2.991 2.808 3.063 0.063 14 0 "[ . 1 . 2]" 1
49 1 91 TYR O 1 95 THR H 2.000 . 2.000 2.086 2.036 2.115 0.115 15 0 "[ . 1 . 2]" 1
50 1 91 TYR O 1 95 THR N 3.000 . 3.000 3.022 2.976 3.077 0.077 3 0 "[ . 1 . 2]" 1
51 1 103 PHE O 1 107 ILE H 2.000 . 2.000 2.066 2.014 2.097 0.097 19 0 "[ . 1 . 2]" 1
52 1 103 PHE O 1 107 ILE N 3.000 . 3.000 3.017 2.932 3.046 0.046 11 0 "[ . 1 . 2]" 1
53 1 104 SER O 1 108 ASP H 2.000 . 2.000 2.034 1.982 2.057 0.057 14 0 "[ . 1 . 2]" 1
54 1 104 SER O 1 108 ASP N 3.000 . 3.000 2.950 2.883 2.992 . 0 0 "[ . 1 . 2]" 1
55 1 105 MET O 1 109 ALA H 2.000 . 2.000 2.045 1.985 2.125 0.125 3 0 "[ . 1 . 2]" 1
56 1 105 MET O 1 109 ALA N 3.000 . 3.000 2.853 2.737 2.957 . 0 0 "[ . 1 . 2]" 1
57 1 112 GLU O 1 116 THR H 2.000 . 2.000 2.011 1.962 2.052 0.052 9 0 "[ . 1 . 2]" 1
58 1 112 GLU O 1 116 THR N 3.000 . 3.000 2.906 2.825 2.971 . 0 0 "[ . 1 . 2]" 1
59 1 113 SER O 1 117 GLN H 2.000 . 2.000 2.047 2.001 2.090 0.090 19 0 "[ . 1 . 2]" 1
60 1 113 SER O 1 117 GLN N 3.000 . 3.000 2.958 2.889 3.025 0.025 6 0 "[ . 1 . 2]" 1
61 1 114 GLY O 1 118 LEU H 2.000 . 2.000 2.079 2.060 2.110 0.110 14 0 "[ . 1 . 2]" 1
62 1 114 GLY O 1 118 LEU N 3.000 . 3.000 3.030 3.007 3.063 0.063 10 0 "[ . 1 . 2]" 1
63 1 115 LEU O 1 119 LEU H 2.000 . 2.000 1.974 1.904 2.036 0.036 7 0 "[ . 1 . 2]" 1
64 1 115 LEU O 1 119 LEU N 3.000 . 3.000 2.923 2.861 3.003 0.003 7 0 "[ . 1 . 2]" 1
65 1 116 THR O 1 120 MET H 2.000 . 2.000 2.017 1.978 2.068 0.068 2 0 "[ . 1 . 2]" 1
66 1 116 THR O 1 120 MET N 3.000 . 3.000 2.909 2.860 2.953 . 0 0 "[ . 1 . 2]" 1
67 1 117 GLN O 1 121 THR H 2.000 . 2.000 2.061 2.037 2.115 0.115 10 0 "[ . 1 . 2]" 1
68 1 117 GLN O 1 121 THR N 3.000 . 3.000 3.010 2.888 3.042 0.042 8 0 "[ . 1 . 2]" 1
69 1 118 LEU O 1 122 GLU H 2.000 . 2.000 2.055 1.975 2.115 0.115 17 0 "[ . 1 . 2]" 1
70 1 118 LEU O 1 122 GLU N 3.000 . 3.000 2.944 2.879 3.008 0.008 2 0 "[ . 1 . 2]" 1
71 1 121 THR O 1 124 MET H 2.000 . 2.000 2.148 2.118 2.178 0.178 16 0 "[ . 1 . 2]" 1
72 1 121 THR O 1 124 MET N 3.000 . 3.000 2.933 2.887 2.966 . 0 0 "[ . 1 . 2]" 1
73 1 123 VAL O 1 127 GLN H 2.000 . 2.000 2.047 1.982 2.099 0.099 9 0 "[ . 1 . 2]" 1
74 1 123 VAL O 1 127 GLN N 3.000 . 3.000 2.901 2.820 2.978 . 0 0 "[ . 1 . 2]" 1
75 1 124 MET O 1 128 LYS H 2.000 . 2.000 2.059 2.003 2.095 0.095 15 0 "[ . 1 . 2]" 1
76 1 124 MET O 1 128 LYS N 3.000 . 3.000 2.891 2.819 3.006 0.006 9 0 "[ . 1 . 2]" 1
77 1 125 LYS O 1 129 LYS H 2.000 . 2.000 2.046 2.011 2.078 0.078 12 0 "[ . 1 . 2]" 1
78 1 125 LYS O 1 129 LYS N 3.000 . 3.000 2.952 2.897 2.987 . 0 0 "[ . 1 . 2]" 1
79 1 126 LEU O 1 130 VAL H 2.000 . 2.000 1.975 1.924 2.025 0.025 5 0 "[ . 1 . 2]" 1
80 1 126 LEU O 1 130 VAL N 3.000 . 3.000 2.856 2.785 2.915 . 0 0 "[ . 1 . 2]" 1
81 1 128 LYS O 1 132 ASP H 2.000 . 2.000 2.061 2.015 2.104 0.104 5 0 "[ . 1 . 2]" 1
82 1 128 LYS O 1 132 ASP N 3.000 . 3.000 2.911 2.860 2.986 . 0 0 "[ . 1 . 2]" 1
83 1 130 VAL O 1 134 THR H 2.000 . 2.000 2.028 1.975 2.058 0.058 4 0 "[ . 1 . 2]" 1
84 1 130 VAL O 1 134 THR N 3.000 . 3.000 2.970 2.843 3.034 0.034 4 0 "[ . 1 . 2]" 1
85 1 131 GLN O 1 135 ALA H 2.000 . 2.000 2.107 2.069 2.150 0.150 7 0 "[ . 1 . 2]" 1
86 1 131 GLN O 1 135 ALA N 3.000 . 3.000 2.970 2.893 3.029 0.029 5 0 "[ . 1 . 2]" 1
87 1 133 LEU O 1 137 LEU H 2.000 . 2.000 2.021 1.947 2.085 0.085 9 0 "[ . 1 . 2]" 1
88 1 133 LEU O 1 137 LEU N 3.000 . 3.000 2.828 2.716 2.958 . 0 0 "[ . 1 . 2]" 1
89 1 134 THR O 1 138 SER H 2.000 . 2.000 2.032 2.007 2.070 0.070 19 0 "[ . 1 . 2]" 1
90 1 134 THR O 1 138 SER N 3.000 . 3.000 2.928 2.745 3.008 0.008 15 0 "[ . 1 . 2]" 1
91 2 14 LEU O 2 17 PHE H 2.000 . 2.000 2.091 2.017 2.162 0.162 13 0 "[ . 1 . 2]" 1
92 2 14 LEU O 2 17 PHE N 3.000 . 3.000 2.952 2.865 2.998 . 0 0 "[ . 1 . 2]" 1
93 2 15 GLU O 2 18 ARG H 2.000 . 2.000 2.082 2.049 2.109 0.109 7 0 "[ . 1 . 2]" 1
94 2 15 GLU O 2 18 ARG N 3.000 . 3.000 3.030 2.895 3.077 0.077 11 0 "[ . 1 . 2]" 1
95 2 17 PHE O 2 21 LEU H 2.000 . 2.000 2.021 1.934 2.084 0.084 18 0 "[ . 1 . 2]" 1
96 2 17 PHE O 2 21 LEU N 3.000 . 3.000 2.971 2.897 3.056 0.056 18 0 "[ . 1 . 2]" 1
97 2 18 ARG O 2 22 THR H 2.000 . 2.000 2.000 1.916 2.072 0.072 19 0 "[ . 1 . 2]" 1
98 2 18 ARG O 2 22 THR N 3.000 . 3.000 2.924 2.821 3.009 0.009 19 0 "[ . 1 . 2]" 1
99 2 20 THR O 2 24 VAL H 2.000 . 2.000 2.063 2.020 2.093 0.093 2 0 "[ . 1 . 2]" 1
100 2 20 THR O 2 24 VAL N 3.000 . 3.000 2.938 2.857 3.007 0.007 20 0 "[ . 1 . 2]" 1
101 2 26 ASP O 2 29 ARG H 2.000 . 2.000 2.135 2.077 2.187 0.187 13 0 "[ . 1 . 2]" 1
102 2 26 ASP O 2 29 ARG N 3.000 . 3.000 3.068 3.044 3.103 0.103 17 0 "[ . 1 . 2]" 1
103 2 30 ILE O 2 34 LEU H 2.000 . 2.000 2.037 1.969 2.074 0.074 4 0 "[ . 1 . 2]" 1
104 2 30 ILE O 2 34 LEU N 3.000 . 3.000 3.001 2.934 3.040 0.040 13 0 "[ . 1 . 2]" 1
105 2 35 ARG O 2 38 LYS H 2.000 . 2.000 2.094 2.062 2.128 0.128 11 0 "[ . 1 . 2]" 1
106 2 35 ARG O 2 38 LYS N 3.000 . 3.000 2.906 2.854 2.974 . 0 0 "[ . 1 . 2]" 1
107 2 43 ASP O 2 47 GLN H 2.000 . 2.000 2.082 2.045 2.132 0.132 14 0 "[ . 1 . 2]" 1
108 2 43 ASP O 2 47 GLN N 3.000 . 3.000 3.018 2.914 3.069 0.069 5 0 "[ . 1 . 2]" 1
109 2 44 ASP O 2 48 VAL H 2.000 . 2.000 2.019 1.929 2.099 0.099 3 0 "[ . 1 . 2]" 1
110 2 44 ASP O 2 48 VAL N 3.000 . 3.000 2.967 2.895 3.052 0.052 3 0 "[ . 1 . 2]" 1
111 2 59 ARG O 2 63 VAL H 2.000 . 2.000 2.018 1.930 2.100 0.100 12 0 "[ . 1 . 2]" 1
112 2 59 ARG O 2 63 VAL N 3.000 . 3.000 2.920 2.826 3.044 0.044 10 0 "[ . 1 . 2]" 1
113 2 64 LEU O 2 68 LEU H 2.000 . 2.000 2.001 1.908 2.077 0.077 18 0 "[ . 1 . 2]" 1
114 2 64 LEU O 2 68 LEU N 3.000 . 3.000 2.936 2.845 3.007 0.007 18 0 "[ . 1 . 2]" 1
115 2 65 LEU O 2 69 GLN H 2.000 . 2.000 2.076 2.013 2.143 0.143 6 0 "[ . 1 . 2]" 1
116 2 65 LEU O 2 69 GLN N 3.000 . 3.000 2.922 2.736 3.031 0.031 6 0 "[ . 1 . 2]" 1
117 2 73 HIS O 2 77 VAL H 2.000 . 2.000 2.031 1.965 2.079 0.079 19 0 "[ . 1 . 2]" 1
118 2 73 HIS O 2 77 VAL N 3.000 . 3.000 2.997 2.884 3.036 0.036 11 0 "[ . 1 . 2]" 1
119 2 74 LYS O 2 78 ALA H 2.000 . 2.000 2.040 2.002 2.074 0.074 12 0 "[ . 1 . 2]" 1
120 2 74 LYS O 2 78 ALA N 3.000 . 3.000 2.973 2.923 3.036 0.036 18 0 "[ . 1 . 2]" 1
121 2 75 GLY O 2 79 PHE H 2.000 . 2.000 2.032 2.008 2.066 0.066 7 0 "[ . 1 . 2]" 1
122 2 75 GLY O 2 79 PHE N 3.000 . 3.000 2.915 2.871 2.975 . 0 0 "[ . 1 . 2]" 1
123 2 76 TYR O 2 80 LEU H 2.000 . 2.000 2.043 1.965 2.119 0.119 1 0 "[ . 1 . 2]" 1
124 2 76 TYR O 2 80 LEU N 3.000 . 3.000 2.998 2.896 3.067 0.067 1 0 "[ . 1 . 2]" 1
125 2 77 VAL O 2 81 GLU H 2.000 . 2.000 1.994 1.916 2.095 0.095 19 0 "[ . 1 . 2]" 1
126 2 77 VAL O 2 81 GLU N 3.000 . 3.000 2.920 2.787 3.060 0.060 19 0 "[ . 1 . 2]" 1
127 2 78 ALA O 2 82 SER H 2.000 . 2.000 2.063 1.991 2.118 0.118 16 0 "[ . 1 . 2]" 1
128 2 78 ALA O 2 82 SER N 3.000 . 3.000 3.001 2.890 3.092 0.092 1 0 "[ . 1 . 2]" 1
129 2 79 PHE O 2 83 LEU H 2.000 . 2.000 2.016 1.962 2.055 0.055 1 0 "[ . 1 . 2]" 1
130 2 79 PHE O 2 83 LEU N 3.000 . 3.000 2.896 2.813 3.017 0.017 17 0 "[ . 1 . 2]" 1
131 2 80 LEU O 2 84 GLU H 2.000 . 2.000 1.989 1.897 2.041 0.041 8 0 "[ . 1 . 2]" 1
132 2 80 LEU O 2 84 GLU N 3.000 . 3.000 2.865 2.733 2.986 . 0 0 "[ . 1 . 2]" 1
133 2 82 SER O 2 86 TYR H 2.000 . 2.000 2.014 1.951 2.126 0.126 16 0 "[ . 1 . 2]" 1
134 2 82 SER O 2 86 TYR N 3.000 . 3.000 2.970 2.908 3.062 0.062 16 0 "[ . 1 . 2]" 1
135 2 88 PRO O 2 92 LYS H 2.000 . 2.000 2.020 1.961 2.088 0.088 3 0 "[ . 1 . 2]" 1
136 2 88 PRO O 2 92 LYS N 3.000 . 3.000 2.961 2.871 3.051 0.051 7 0 "[ . 1 . 2]" 1
137 2 89 GLN O 2 93 LYS H 2.000 . 2.000 2.090 2.052 2.132 0.132 18 0 "[ . 1 . 2]" 1
138 2 89 GLN O 2 93 LYS N 3.000 . 3.000 2.995 2.924 3.053 0.053 18 0 "[ . 1 . 2]" 1
139 2 91 TYR O 2 95 THR H 2.000 . 2.000 2.080 2.049 2.099 0.099 14 0 "[ . 1 . 2]" 1
140 2 91 TYR O 2 95 THR N 3.000 . 3.000 3.023 2.988 3.072 0.072 7 0 "[ . 1 . 2]" 1
141 2 103 PHE O 2 107 ILE H 2.000 . 2.000 2.067 2.041 2.103 0.103 14 0 "[ . 1 . 2]" 1
142 2 103 PHE O 2 107 ILE N 3.000 . 3.000 3.016 2.962 3.066 0.066 14 0 "[ . 1 . 2]" 1
143 2 104 SER O 2 108 ASP H 2.000 . 2.000 2.032 1.974 2.064 0.064 17 0 "[ . 1 . 2]" 1
144 2 104 SER O 2 108 ASP N 3.000 . 3.000 2.955 2.901 3.021 0.021 17 0 "[ . 1 . 2]" 1
145 2 105 MET O 2 109 ALA H 2.000 . 2.000 2.049 2.017 2.103 0.103 8 0 "[ . 1 . 2]" 1
146 2 105 MET O 2 109 ALA N 3.000 . 3.000 2.873 2.823 2.948 . 0 0 "[ . 1 . 2]" 1
147 2 112 GLU O 2 116 THR H 2.000 . 2.000 1.993 1.926 2.038 0.038 5 0 "[ . 1 . 2]" 1
148 2 112 GLU O 2 116 THR N 3.000 . 3.000 2.889 2.834 2.962 . 0 0 "[ . 1 . 2]" 1
149 2 113 SER O 2 117 GLN H 2.000 . 2.000 2.038 1.988 2.077 0.077 2 0 "[ . 1 . 2]" 1
150 2 113 SER O 2 117 GLN N 3.000 . 3.000 2.951 2.901 2.997 . 0 0 "[ . 1 . 2]" 1
151 2 114 GLY O 2 118 LEU H 2.000 . 2.000 2.080 2.051 2.105 0.105 5 0 "[ . 1 . 2]" 1
152 2 114 GLY O 2 118 LEU N 3.000 . 3.000 3.015 2.924 3.054 0.054 16 0 "[ . 1 . 2]" 1
153 2 115 LEU O 2 119 LEU H 2.000 . 2.000 1.997 1.929 2.061 0.061 7 0 "[ . 1 . 2]" 1
154 2 115 LEU O 2 119 LEU N 3.000 . 3.000 2.945 2.835 3.024 0.024 6 0 "[ . 1 . 2]" 1
155 2 116 THR O 2 120 MET H 2.000 . 2.000 1.987 1.903 2.045 0.045 2 0 "[ . 1 . 2]" 1
156 2 116 THR O 2 120 MET N 3.000 . 3.000 2.884 2.827 2.952 . 0 0 "[ . 1 . 2]" 1
157 2 117 GLN O 2 121 THR H 2.000 . 2.000 2.046 2.008 2.105 0.105 12 0 "[ . 1 . 2]" 1
158 2 117 GLN O 2 121 THR N 3.000 . 3.000 3.001 2.944 3.055 0.055 16 0 "[ . 1 . 2]" 1
159 2 118 LEU O 2 122 GLU H 2.000 . 2.000 2.075 2.004 2.119 0.119 6 0 "[ . 1 . 2]" 1
160 2 118 LEU O 2 122 GLU N 3.000 . 3.000 2.964 2.886 3.026 0.026 9 0 "[ . 1 . 2]" 1
161 2 121 THR O 2 124 MET H 2.000 . 2.000 2.152 2.125 2.175 0.175 16 0 "[ . 1 . 2]" 1
162 2 121 THR O 2 124 MET N 3.000 . 3.000 2.929 2.887 3.001 0.001 6 0 "[ . 1 . 2]" 1
163 2 123 VAL O 2 127 GLN H 2.000 . 2.000 2.041 1.997 2.063 0.063 8 0 "[ . 1 . 2]" 1
164 2 123 VAL O 2 127 GLN N 3.000 . 3.000 2.891 2.809 2.968 . 0 0 "[ . 1 . 2]" 1
165 2 124 MET O 2 128 LYS H 2.000 . 2.000 2.051 2.009 2.102 0.102 19 0 "[ . 1 . 2]" 1
166 2 124 MET O 2 128 LYS N 3.000 . 3.000 2.916 2.801 3.005 0.005 14 0 "[ . 1 . 2]" 1
167 2 125 LYS O 2 129 LYS H 2.000 . 2.000 2.036 2.005 2.074 0.074 18 0 "[ . 1 . 2]" 1
168 2 125 LYS O 2 129 LYS N 3.000 . 3.000 2.917 2.793 3.022 0.022 2 0 "[ . 1 . 2]" 1
169 2 126 LEU O 2 130 VAL H 2.000 . 2.000 1.977 1.921 2.050 0.050 1 0 "[ . 1 . 2]" 1
170 2 126 LEU O 2 130 VAL N 3.000 . 3.000 2.856 2.731 2.928 . 0 0 "[ . 1 . 2]" 1
171 2 128 LYS O 2 132 ASP H 2.000 . 2.000 2.070 1.986 2.113 0.113 19 0 "[ . 1 . 2]" 1
172 2 128 LYS O 2 132 ASP N 3.000 . 3.000 2.930 2.874 3.008 0.008 2 0 "[ . 1 . 2]" 1
173 2 130 VAL O 2 134 THR H 2.000 . 2.000 2.026 1.978 2.055 0.055 4 0 "[ . 1 . 2]" 1
174 2 130 VAL O 2 134 THR N 3.000 . 3.000 2.972 2.873 3.028 0.028 2 0 "[ . 1 . 2]" 1
175 2 131 GLN O 2 135 ALA H 2.000 . 2.000 2.100 2.044 2.138 0.138 3 0 "[ . 1 . 2]" 1
176 2 131 GLN O 2 135 ALA N 3.000 . 3.000 2.965 2.838 3.021 0.021 15 0 "[ . 1 . 2]" 1
177 2 133 LEU O 2 137 LEU H 2.000 . 2.000 2.026 1.953 2.079 0.079 9 0 "[ . 1 . 2]" 1
178 2 133 LEU O 2 137 LEU N 3.000 . 3.000 2.816 2.716 2.953 . 0 0 "[ . 1 . 2]" 1
179 2 134 THR O 2 138 SER H 2.000 . 2.000 2.038 1.980 2.082 0.082 3 0 "[ . 1 . 2]" 1
180 2 134 THR O 2 138 SER N 3.000 . 3.000 2.936 2.768 3.006 0.006 1 0 "[ . 1 . 2]" 1
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