NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
577447 |
2mkx   |
19799 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mkx
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 419
_Distance_constraint_stats_list.Viol_count 480
_Distance_constraint_stats_list.Viol_total 439.283
_Distance_constraint_stats_list.Viol_max 0.313
_Distance_constraint_stats_list.Viol_rms 0.0362
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0105
_Distance_constraint_stats_list.Viol_average_violations_only 0.0915
_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 3 THR 0.000 0.000 . 0 "[ . 1]"
1 4 ASN 0.328 0.203 6 0 "[ . 1]"
1 5 THR 1.989 0.202 5 0 "[ . 1]"
1 6 TYR 3.692 0.313 1 0 "[ . 1]"
1 7 TYR 0.990 0.117 7 0 "[ . 1]"
1 8 THR 1.829 0.146 6 0 "[ . 1]"
1 9 VAL 4.870 0.279 10 0 "[ . 1]"
1 10 LYS 1.102 0.148 2 0 "[ . 1]"
1 11 SER 0.591 0.110 2 0 "[ . 1]"
1 12 GLY 0.432 0.110 2 0 "[ . 1]"
1 13 ASP 1.526 0.226 2 0 "[ . 1]"
1 14 THR 2.528 0.235 5 0 "[ . 1]"
1 15 LEU 1.803 0.257 7 0 "[ . 1]"
1 16 ASN 0.049 0.049 9 0 "[ . 1]"
1 17 LYS 1.516 0.153 7 0 "[ . 1]"
1 18 ILE 6.703 0.257 7 0 "[ . 1]"
1 19 ALA 2.206 0.186 8 0 "[ . 1]"
1 20 ALA 0.411 0.077 4 0 "[ . 1]"
1 21 GLN 1.490 0.186 8 0 "[ . 1]"
1 22 TYR 0.845 0.086 6 0 "[ . 1]"
1 23 GLY 0.000 0.000 . 0 "[ . 1]"
1 24 VAL 3.123 0.264 5 0 "[ . 1]"
1 25 SER 0.161 0.066 3 0 "[ . 1]"
1 26 VAL 2.020 0.178 9 0 "[ . 1]"
1 27 ALA 0.113 0.109 10 0 "[ . 1]"
1 28 ASN 3.739 0.264 5 0 "[ . 1]"
1 29 LEU 4.683 0.229 5 0 "[ . 1]"
1 30 ARG 1.377 0.178 9 0 "[ . 1]"
1 31 SER 0.000 0.000 . 0 "[ . 1]"
1 32 TRP 4.417 0.243 1 0 "[ . 1]"
1 33 ASN 1.045 0.164 4 0 "[ . 1]"
1 34 GLY 0.104 0.074 10 0 "[ . 1]"
1 35 ILE 2.066 0.163 5 0 "[ . 1]"
1 36 SER 0.590 0.157 7 0 "[ . 1]"
1 37 GLY 1.157 0.163 5 0 "[ . 1]"
1 38 ASP 0.037 0.024 10 0 "[ . 1]"
1 39 LEU 0.000 0.000 . 0 "[ . 1]"
1 40 ILE 6.738 0.229 5 0 "[ . 1]"
1 41 PHE 0.004 0.004 4 0 "[ . 1]"
1 42 VAL 0.055 0.033 5 0 "[ . 1]"
1 43 GLY 1.674 0.148 2 0 "[ . 1]"
1 44 GLN 1.035 0.167 8 0 "[ . 1]"
1 45 LYS 0.486 0.110 4 0 "[ . 1]"
1 46 LEU 5.382 0.279 10 0 "[ . 1]"
1 47 ILE 3.276 0.216 2 0 "[ . 1]"
1 48 VAL 3.656 0.193 1 0 "[ . 1]"
1 49 LYS 6.015 0.313 1 0 "[ . 1]"
1 50 LYS 0.000 0.000 . 0 "[ . 1]"
1 51 GLY 0.000 0.000 . 0 "[ . 1]"
1 52 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 3 THR HA 1 4 ASN H 6.000 . 6.000 2.533 2.150 3.565 . 0 0 "[ . 1]" 1
2 1 3 THR MG 1 4 ASN H 6.000 . 6.000 3.416 2.045 4.202 . 0 0 "[ . 1]" 1
3 1 4 ASN HA 1 5 THR H 6.000 . 6.000 2.266 2.163 2.572 . 0 0 "[ . 1]" 1
4 1 4 ASN QB 1 5 THR H 6.000 . 6.000 3.088 2.233 3.826 . 0 0 "[ . 1]" 1
5 1 4 ASN QB 1 6 TYR QE 6.000 . 6.000 5.011 3.029 6.006 0.006 6 0 "[ . 1]" 1
6 1 4 ASN QB 1 47 ILE MG 3.400 . 3.400 2.867 2.233 3.603 0.203 6 0 "[ . 1]" 1
7 1 4 ASN QD 1 47 ILE MD 6.000 . 6.000 4.366 2.193 6.035 0.035 8 0 "[ . 1]" 1
8 1 5 THR HA 1 6 TYR H 3.400 . 3.400 2.345 2.308 2.379 . 0 0 "[ . 1]" 1
9 1 5 THR HB 1 6 TYR H 6.000 . 6.000 3.937 3.796 4.493 . 0 0 "[ . 1]" 1
10 1 5 THR MG 1 6 TYR H 6.000 . 6.000 2.362 2.147 3.623 . 0 0 "[ . 1]" 1
11 1 5 THR MG 1 22 TYR QD 6.000 . 6.000 5.914 5.784 6.024 0.024 3 0 "[ . 1]" 1
12 1 5 THR MG 1 22 TYR QE 6.000 . 6.000 6.057 6.026 6.086 0.086 6 0 "[ . 1]" 1
13 1 5 THR HB 1 48 VAL QG 3.400 . 3.400 2.659 2.503 2.802 . 0 0 "[ . 1]" 1
14 1 5 THR MG 1 48 VAL QG 2.800 . 2.800 2.583 2.293 2.835 0.035 9 0 "[ . 1]" 1
15 1 5 THR HB 1 49 LYS QB 3.400 . 3.400 3.445 2.743 3.602 0.202 5 0 "[ . 1]" 1
16 1 5 THR HB 1 49 LYS QG 6.000 . 6.000 4.897 3.958 5.283 . 0 0 "[ . 1]" 1
17 1 5 THR HB 1 49 LYS H 6.000 . 6.000 4.815 4.643 5.107 . 0 0 "[ . 1]" 1
18 1 5 THR H 1 49 LYS QB 6.000 . 6.000 1.939 1.652 2.204 0.148 9 0 "[ . 1]" 1
19 1 6 TYR HA 1 6 TYR QD 4.000 . 4.000 3.695 3.638 3.744 . 0 0 "[ . 1]" 1
20 1 6 TYR QB 1 6 TYR QD 2.800 . 2.800 2.129 2.125 2.134 . 0 0 "[ . 1]" 1
21 1 6 TYR HA 1 7 TYR H 3.400 . 3.400 2.229 2.130 2.319 . 0 0 "[ . 1]" 1
22 1 6 TYR QB 1 7 TYR H 3.400 . 3.400 2.742 2.570 3.111 . 0 0 "[ . 1]" 1
23 1 6 TYR QD 1 7 TYR H 6.000 . 6.000 4.259 3.844 4.553 . 0 0 "[ . 1]" 1
24 1 6 TYR QB 1 45 LYS QD 3.400 . 3.400 2.975 2.201 3.490 0.090 6 0 "[ . 1]" 1
25 1 6 TYR QB 1 45 LYS QG 3.400 . 3.400 2.637 1.866 3.510 0.110 4 0 "[ . 1]" 1
26 1 6 TYR QD 1 45 LYS QB 6.000 . 6.000 4.455 2.981 5.614 . 0 0 "[ . 1]" 1
27 1 6 TYR QD 1 45 LYS QD 6.000 . 6.000 2.786 2.169 3.434 . 0 0 "[ . 1]" 1
28 1 6 TYR QD 1 45 LYS QG 6.000 . 6.000 3.189 2.622 4.179 . 0 0 "[ . 1]" 1
29 1 6 TYR QE 1 45 LYS QG 6.000 . 6.000 4.518 3.708 5.444 . 0 0 "[ . 1]" 1
30 1 6 TYR HA 1 46 LEU H 6.000 . 6.000 4.814 4.653 4.969 . 0 0 "[ . 1]" 1
31 1 6 TYR QD 1 46 LEU H 6.000 . 6.000 5.658 5.033 6.011 0.011 7 0 "[ . 1]" 1
32 1 6 TYR HA 1 47 ILE HA 3.400 . 3.400 2.226 1.917 2.393 . 0 0 "[ . 1]" 1
33 1 6 TYR QD 1 47 ILE QG 6.000 . 6.000 3.992 3.168 4.439 . 0 0 "[ . 1]" 1
34 1 6 TYR QD 1 47 ILE H 6.000 . 6.000 5.909 5.562 6.060 0.060 1 0 "[ . 1]" 1
35 1 6 TYR QE 1 47 ILE QG 6.000 . 6.000 5.806 5.118 6.130 0.130 2 0 "[ . 1]" 1
36 1 6 TYR QE 1 47 ILE MD 6.000 . 6.000 5.000 3.928 6.053 0.053 6 0 "[ . 1]" 1
37 1 6 TYR HA 1 48 VAL H 6.000 . 6.000 2.321 2.247 2.398 . 0 0 "[ . 1]" 1
38 1 6 TYR QB 1 48 VAL H 6.000 . 6.000 3.714 3.631 3.831 . 0 0 "[ . 1]" 1
39 1 6 TYR H 1 48 VAL QG 6.000 . 6.000 4.084 3.804 4.770 . 0 0 "[ . 1]" 1
40 1 6 TYR HA 1 49 LYS H 6.000 . 6.000 6.255 6.204 6.313 0.313 1 0 "[ . 1]" 1
41 1 7 TYR HA 1 8 THR H 2.800 . 2.800 2.191 2.150 2.242 . 0 0 "[ . 1]" 1
42 1 7 TYR QB 1 8 THR H 6.000 . 6.000 3.725 3.602 3.918 . 0 0 "[ . 1]" 1
43 1 7 TYR QD 1 8 THR H 6.000 . 6.000 3.381 3.124 3.826 . 0 0 "[ . 1]" 1
44 1 7 TYR H 1 8 THR H 6.000 . 6.000 4.326 4.172 4.425 . 0 0 "[ . 1]" 1
45 1 7 TYR QD 1 9 VAL QG 3.400 . 3.400 3.228 2.850 3.422 0.022 8 0 "[ . 1]" 1
46 1 7 TYR QE 1 9 VAL HA 3.400 . 3.400 2.221 2.105 2.497 . 0 0 "[ . 1]" 1
47 1 7 TYR QE 1 9 VAL QG 6.000 . 6.000 2.860 2.731 3.298 . 0 0 "[ . 1]" 1
48 1 7 TYR QE 1 9 VAL H 6.000 . 6.000 4.547 4.339 4.872 . 0 0 "[ . 1]" 1
49 1 7 TYR QE 1 10 LYS H 6.000 . 6.000 2.802 2.459 3.001 . 0 0 "[ . 1]" 1
50 1 7 TYR QD 1 18 ILE MD 6.000 . 6.000 3.391 2.945 3.842 . 0 0 "[ . 1]" 1
51 1 7 TYR QD 1 18 ILE QG 6.000 . 6.000 5.137 4.728 5.680 . 0 0 "[ . 1]" 1
52 1 7 TYR QD 1 18 ILE MG 6.000 . 6.000 3.778 3.412 4.264 . 0 0 "[ . 1]" 1
53 1 7 TYR QE 1 18 ILE MD 2.800 . 2.800 2.845 2.632 2.917 0.117 7 0 "[ . 1]" 1
54 1 7 TYR QE 1 18 ILE MG 6.000 . 6.000 1.985 1.785 2.331 0.015 6 0 "[ . 1]" 1
55 1 7 TYR QE 1 18 ILE QG 6.000 . 6.000 4.288 4.125 4.466 . 0 0 "[ . 1]" 1
56 1 7 TYR QB 1 22 TYR QE 6.000 . 6.000 3.334 2.809 4.414 . 0 0 "[ . 1]" 1
57 1 7 TYR QD 1 22 TYR QE 6.000 . 6.000 2.950 2.568 3.597 . 0 0 "[ . 1]" 1
58 1 7 TYR QE 1 22 TYR QE 6.000 . 6.000 3.136 2.577 3.717 . 0 0 "[ . 1]" 1
59 1 7 TYR QB 1 46 LEU H 6.000 . 6.000 4.143 3.863 4.564 . 0 0 "[ . 1]" 1
60 1 7 TYR QD 1 46 LEU QD 6.000 . 6.000 2.022 1.730 2.645 0.070 5 0 "[ . 1]" 1
61 1 7 TYR QD 1 46 LEU H 6.000 . 6.000 4.230 4.044 4.502 . 0 0 "[ . 1]" 1
62 1 7 TYR QE 1 46 LEU QD 6.000 . 6.000 3.192 2.800 3.760 . 0 0 "[ . 1]" 1
63 1 7 TYR H 1 46 LEU QB 6.000 . 6.000 4.804 4.515 5.049 . 0 0 "[ . 1]" 1
64 1 7 TYR H 1 46 LEU QD 6.000 . 6.000 2.837 2.478 3.247 . 0 0 "[ . 1]" 1
65 1 7 TYR H 1 47 ILE HA 6.000 . 6.000 3.622 3.246 3.814 . 0 0 "[ . 1]" 1
66 1 7 TYR QB 1 48 VAL QG 3.400 . 3.400 2.133 2.030 2.378 . 0 0 "[ . 1]" 1
67 1 7 TYR H 1 48 VAL QG 6.000 . 6.000 2.899 2.624 3.339 . 0 0 "[ . 1]" 1
68 1 8 THR HA 1 9 VAL H 6.000 . 6.000 2.092 2.072 2.112 . 0 0 "[ . 1]" 1
69 1 8 THR HB 1 9 VAL H 6.000 . 6.000 3.453 3.243 3.628 . 0 0 "[ . 1]" 1
70 1 8 THR MG 1 9 VAL H 3.400 . 3.400 3.487 3.459 3.546 0.146 6 0 "[ . 1]" 1
71 1 8 THR H 1 9 VAL H 6.000 . 6.000 4.423 4.355 4.473 . 0 0 "[ . 1]" 1
72 1 8 THR MG 1 43 GLY H 4.000 . 4.000 4.096 4.066 4.134 0.134 1 0 "[ . 1]" 1
73 1 8 THR MG 1 43 GLY QA 3.400 . 3.400 3.003 2.728 3.201 . 0 0 "[ . 1]" 1
74 1 9 VAL HA 1 10 LYS H 3.400 . 3.400 2.095 2.062 2.121 . 0 0 "[ . 1]" 1
75 1 9 VAL HB 1 10 LYS H 6.000 . 6.000 4.198 4.138 4.280 . 0 0 "[ . 1]" 1
76 1 9 VAL QG 1 10 LYS H 6.000 . 6.000 2.704 2.595 2.841 . 0 0 "[ . 1]" 1
77 1 9 VAL H 1 10 LYS H 6.000 . 6.000 4.466 4.384 4.517 . 0 0 "[ . 1]" 1
78 1 9 VAL QG 1 13 ASP QB 3.400 . 3.400 3.079 2.667 3.356 . 0 0 "[ . 1]" 1
79 1 9 VAL HA 1 18 ILE MD 3.400 . 3.400 3.498 3.356 3.574 0.174 4 0 "[ . 1]" 1
80 1 9 VAL H 1 40 ILE MD 6.000 . 6.000 5.946 5.769 6.083 0.083 6 0 "[ . 1]" 1
81 1 9 VAL QG 1 41 PHE QB 6.000 . 6.000 4.331 4.101 4.620 . 0 0 "[ . 1]" 1
82 1 9 VAL HB 1 42 VAL HA 3.400 . 3.400 2.627 2.340 3.067 . 0 0 "[ . 1]" 1
83 1 9 VAL QG 1 42 VAL HA 2.800 . 2.800 2.623 2.362 2.833 0.033 5 0 "[ . 1]" 1
84 1 9 VAL QG 1 42 VAL H 6.000 . 6.000 3.694 3.389 4.088 . 0 0 "[ . 1]" 1
85 1 9 VAL HB 1 43 GLY H 6.000 . 6.000 2.993 2.769 3.303 . 0 0 "[ . 1]" 1
86 1 9 VAL QG 1 43 GLY H 6.000 . 6.000 3.643 3.505 3.824 . 0 0 "[ . 1]" 1
87 1 9 VAL HB 1 44 GLN QB 3.400 . 3.400 2.715 2.058 2.950 . 0 0 "[ . 1]" 1
88 1 9 VAL HB 1 44 GLN H 3.400 . 3.400 2.730 2.592 2.928 . 0 0 "[ . 1]" 1
89 1 9 VAL QG 1 44 GLN QB 3.400 . 3.400 2.269 1.993 2.479 . 0 0 "[ . 1]" 1
90 1 9 VAL QG 1 44 GLN H 6.000 . 6.000 3.333 3.164 3.466 . 0 0 "[ . 1]" 1
91 1 9 VAL QG 1 46 LEU QB 2.800 . 2.800 3.020 2.963 3.079 0.279 10 0 "[ . 1]" 1
92 1 9 VAL QG 1 46 LEU HG 2.800 . 2.800 2.856 2.784 2.912 0.112 4 0 "[ . 1]" 1
93 1 9 VAL QG 1 46 LEU H 6.000 . 6.000 3.362 3.169 3.516 . 0 0 "[ . 1]" 1
94 1 10 LYS HA 1 11 SER H 3.400 . 3.400 2.663 2.594 2.705 . 0 0 "[ . 1]" 1
95 1 10 LYS QB 1 11 SER QB 6.000 . 6.000 3.660 3.387 4.170 . 0 0 "[ . 1]" 1
96 1 10 LYS QB 1 11 SER H 3.400 . 3.400 2.115 1.905 2.399 . 0 0 "[ . 1]" 1
97 1 10 LYS QD 1 11 SER QB 6.000 . 6.000 5.574 4.882 6.081 0.081 5 0 "[ . 1]" 1
98 1 10 LYS QG 1 11 SER H 6.000 . 6.000 3.294 2.324 4.168 . 0 0 "[ . 1]" 1
99 1 10 LYS H 1 13 ASP QB 6.000 . 6.000 5.837 4.961 6.092 0.092 10 0 "[ . 1]" 1
100 1 10 LYS H 1 13 ASP H 6.000 . 6.000 5.884 5.584 6.043 0.043 1 0 "[ . 1]" 1
101 1 10 LYS HA 1 42 VAL QG 3.400 . 3.400 2.263 1.866 2.622 . 0 0 "[ . 1]" 1
102 1 10 LYS QB 1 43 GLY H 6.000 . 6.000 5.667 5.460 6.053 0.053 3 0 "[ . 1]" 1
103 1 10 LYS QE 1 43 GLY H 3.400 . 3.400 3.466 3.400 3.548 0.148 2 0 "[ . 1]" 1
104 1 11 SER HA 1 12 GLY H 3.400 . 3.400 2.835 2.115 3.510 0.110 2 0 "[ . 1]" 1
105 1 11 SER QB 1 12 GLY H 6.000 . 6.000 3.209 2.830 3.859 . 0 0 "[ . 1]" 1
106 1 11 SER HA 1 13 ASP H 6.000 . 6.000 3.574 3.141 3.902 . 0 0 "[ . 1]" 1
107 1 11 SER QB 1 13 ASP H 6.000 . 6.000 4.716 4.274 5.250 . 0 0 "[ . 1]" 1
108 1 11 SER HA 1 42 VAL QG 3.400 . 3.400 2.853 2.369 3.284 . 0 0 "[ . 1]" 1
109 1 11 SER H 1 42 VAL QG 6.000 . 6.000 3.256 3.042 3.708 . 0 0 "[ . 1]" 1
110 1 12 GLY QA 1 13 ASP H 6.000 . 6.000 2.548 2.372 2.704 . 0 0 "[ . 1]" 1
111 1 12 GLY H 1 42 VAL QG 6.000 . 6.000 4.166 3.015 4.893 . 0 0 "[ . 1]" 1
112 1 13 ASP QB 1 14 THR H 6.000 . 6.000 3.936 3.898 3.979 . 0 0 "[ . 1]" 1
113 1 13 ASP H 1 14 THR H 6.000 . 6.000 3.041 2.841 3.146 . 0 0 "[ . 1]" 1
114 1 13 ASP QB 1 18 ILE MD 6.000 . 6.000 5.241 4.759 5.574 . 0 0 "[ . 1]" 1
115 1 13 ASP H 1 18 ILE MD 6.000 . 6.000 5.718 5.444 6.010 0.010 9 0 "[ . 1]" 1
116 1 13 ASP H 1 18 ILE QG 6.000 . 6.000 5.814 5.551 6.015 0.015 9 0 "[ . 1]" 1
117 1 13 ASP H 1 18 ILE MG 6.000 . 6.000 4.432 4.283 4.727 . 0 0 "[ . 1]" 1
118 1 13 ASP QB 1 40 ILE MD 6.000 . 6.000 5.591 5.377 5.747 . 0 0 "[ . 1]" 1
119 1 13 ASP QB 1 40 ILE MG 3.000 . 3.000 3.126 3.008 3.226 0.226 2 0 "[ . 1]" 1
120 1 13 ASP H 1 42 VAL QG 6.000 . 6.000 4.070 3.697 4.835 . 0 0 "[ . 1]" 1
121 1 14 THR HA 1 15 LEU H 6.000 . 6.000 2.279 2.225 2.356 . 0 0 "[ . 1]" 1
122 1 14 THR HB 1 15 LEU H 6.000 . 6.000 3.655 3.476 3.848 . 0 0 "[ . 1]" 1
123 1 14 THR MG 1 15 LEU H 6.000 . 6.000 2.113 1.939 2.262 . 0 0 "[ . 1]" 1
124 1 14 THR HB 1 16 ASN H 6.000 . 6.000 3.757 3.561 3.978 . 0 0 "[ . 1]" 1
125 1 14 THR MG 1 16 ASN H 6.000 . 6.000 2.548 2.179 2.774 . 0 0 "[ . 1]" 1
126 1 14 THR HB 1 17 LYS H 6.000 . 6.000 2.919 2.726 3.113 . 0 0 "[ . 1]" 1
127 1 14 THR MG 1 17 LYS H 6.000 . 6.000 3.515 3.094 3.821 . 0 0 "[ . 1]" 1
128 1 14 THR H 1 17 LYS QB 3.400 . 3.400 2.634 2.256 2.849 . 0 0 "[ . 1]" 1
129 1 14 THR H 1 17 LYS H 6.000 . 6.000 4.030 3.814 4.318 . 0 0 "[ . 1]" 1
130 1 14 THR H 1 18 ILE HB 6.000 . 6.000 6.187 6.120 6.235 0.235 5 0 "[ . 1]" 1
131 1 14 THR H 1 18 ILE MD 6.000 . 6.000 4.314 4.106 4.600 . 0 0 "[ . 1]" 1
132 1 14 THR H 1 18 ILE QG 6.000 . 6.000 3.620 3.429 3.767 . 0 0 "[ . 1]" 1
133 1 14 THR H 1 18 ILE MG 6.000 . 6.000 3.557 3.409 3.663 . 0 0 "[ . 1]" 1
134 1 14 THR H 1 18 ILE H 6.000 . 6.000 3.879 3.712 4.003 . 0 0 "[ . 1]" 1
135 1 14 THR HA 1 40 ILE MD 4.000 . 4.000 4.059 3.935 4.160 0.160 7 0 "[ . 1]" 1
136 1 14 THR H 1 40 ILE MD 6.000 . 6.000 5.269 4.825 5.542 . 0 0 "[ . 1]" 1
137 1 15 LEU HA 1 16 ASN H 6.000 . 6.000 3.547 3.537 3.554 . 0 0 "[ . 1]" 1
138 1 15 LEU QB 1 16 ASN H 6.000 . 6.000 2.419 2.354 2.490 . 0 0 "[ . 1]" 1
139 1 15 LEU QD 1 16 ASN H 6.000 . 6.000 3.795 3.460 3.973 . 0 0 "[ . 1]" 1
140 1 15 LEU HG 1 16 ASN H 6.000 . 6.000 4.493 3.592 5.037 . 0 0 "[ . 1]" 1
141 1 15 LEU H 1 16 ASN H 6.000 . 6.000 2.838 2.804 2.861 . 0 0 "[ . 1]" 1
142 1 15 LEU HA 1 18 ILE MG 6.000 . 6.000 4.736 4.600 4.885 . 0 0 "[ . 1]" 1
143 1 15 LEU HA 1 18 ILE MD 6.000 . 6.000 2.634 2.407 2.781 . 0 0 "[ . 1]" 1
144 1 15 LEU HA 1 18 ILE H 6.000 . 6.000 3.846 3.691 3.984 . 0 0 "[ . 1]" 1
145 1 15 LEU QB 1 18 ILE MG 6.000 . 6.000 6.110 5.984 6.229 0.229 3 0 "[ . 1]" 1
146 1 15 LEU QD 1 18 ILE MD 2.800 . 2.800 2.856 2.733 3.057 0.257 7 0 "[ . 1]" 1
147 1 15 LEU HA 1 40 ILE MD 3.400 . 3.400 2.557 2.098 2.844 . 0 0 "[ . 1]" 1
148 1 15 LEU QB 1 40 ILE MD 6.000 . 6.000 3.342 2.153 3.888 . 0 0 "[ . 1]" 1
149 1 15 LEU H 1 40 ILE MD 6.000 . 6.000 3.523 3.219 3.780 . 0 0 "[ . 1]" 1
150 1 15 LEU H 1 40 ILE MG 6.000 . 6.000 4.279 4.020 4.511 . 0 0 "[ . 1]" 1
151 1 16 ASN HA 1 17 LYS H 6.000 . 6.000 3.503 3.456 3.528 . 0 0 "[ . 1]" 1
152 1 16 ASN QB 1 17 LYS H 6.000 . 6.000 3.562 3.531 3.610 . 0 0 "[ . 1]" 1
153 1 16 ASN H 1 17 LYS H 6.000 . 6.000 2.644 2.507 2.721 . 0 0 "[ . 1]" 1
154 1 16 ASN HA 1 19 ALA MB 3.400 . 3.400 2.759 2.540 3.115 . 0 0 "[ . 1]" 1
155 1 16 ASN HA 1 19 ALA H 6.000 . 6.000 3.885 3.675 4.194 . 0 0 "[ . 1]" 1
156 1 16 ASN HA 1 26 VAL QG 2.800 . 2.800 2.547 1.999 2.849 0.049 9 0 "[ . 1]" 1
157 1 16 ASN QB 1 26 VAL QG 6.000 . 6.000 3.121 2.544 3.597 . 0 0 "[ . 1]" 1
158 1 16 ASN QD 1 26 VAL QG 6.000 . 6.000 4.839 4.014 5.569 . 0 0 "[ . 1]" 1
159 1 16 ASN H 1 26 VAL QG 6.000 . 6.000 3.625 3.210 4.067 . 0 0 "[ . 1]" 1
160 1 17 LYS HA 1 18 ILE H 6.000 . 6.000 3.558 3.545 3.570 . 0 0 "[ . 1]" 1
161 1 17 LYS QB 1 18 ILE H 3.400 . 3.400 2.486 2.420 2.543 . 0 0 "[ . 1]" 1
162 1 17 LYS H 1 18 ILE H 6.000 . 6.000 2.576 2.532 2.630 . 0 0 "[ . 1]" 1
163 1 17 LYS HA 1 20 ALA H 6.000 . 6.000 4.043 3.958 4.132 . 0 0 "[ . 1]" 1
164 1 17 LYS H 1 40 ILE MD 6.000 . 6.000 5.918 5.626 6.133 0.133 8 0 "[ . 1]" 1
165 1 17 LYS H 1 40 ILE MG 6.000 . 6.000 6.110 6.067 6.153 0.153 7 0 "[ . 1]" 1
166 1 18 ILE HA 1 19 ALA H 6.000 . 6.000 3.529 3.516 3.546 . 0 0 "[ . 1]" 1
167 1 18 ILE HB 1 19 ALA H 3.400 . 3.400 3.471 3.414 3.513 0.113 10 0 "[ . 1]" 1
168 1 18 ILE MD 1 19 ALA H 6.000 . 6.000 3.837 3.710 3.925 . 0 0 "[ . 1]" 1
169 1 18 ILE MG 1 19 ALA H 6.000 . 6.000 4.125 4.051 4.202 . 0 0 "[ . 1]" 1
170 1 18 ILE H 1 19 ALA H 3.400 . 3.400 2.561 2.535 2.598 . 0 0 "[ . 1]" 1
171 1 18 ILE HA 1 21 GLN QB 6.000 . 6.000 2.246 2.060 2.390 . 0 0 "[ . 1]" 1
172 1 18 ILE HA 1 21 GLN H 6.000 . 6.000 3.264 3.128 3.467 . 0 0 "[ . 1]" 1
173 1 18 ILE HA 1 22 TYR H 6.000 . 6.000 4.369 4.011 4.650 . 0 0 "[ . 1]" 1
174 1 18 ILE MG 1 22 TYR QD 6.000 . 6.000 4.710 3.628 5.247 . 0 0 "[ . 1]" 1
175 1 18 ILE MG 1 22 TYR QE 6.000 . 6.000 3.494 2.334 4.118 . 0 0 "[ . 1]" 1
176 1 18 ILE MG 1 22 TYR H 6.000 . 6.000 5.447 4.942 5.798 . 0 0 "[ . 1]" 1
177 1 18 ILE QG 1 40 ILE MG 3.400 . 3.400 3.463 3.414 3.536 0.136 3 0 "[ . 1]" 1
178 1 18 ILE H 1 40 ILE MD 6.000 . 6.000 5.174 4.961 5.367 . 0 0 "[ . 1]" 1
179 1 19 ALA HA 1 20 ALA H 6.000 . 6.000 3.556 3.548 3.566 . 0 0 "[ . 1]" 1
180 1 19 ALA MB 1 20 ALA H 3.400 . 3.400 2.327 2.297 2.359 . 0 0 "[ . 1]" 1
181 1 19 ALA H 1 20 ALA H 3.400 . 3.400 2.810 2.784 2.830 . 0 0 "[ . 1]" 1
182 1 19 ALA MB 1 21 GLN H 4.000 . 4.000 4.149 4.102 4.186 0.186 8 0 "[ . 1]" 1
183 1 19 ALA HA 1 22 TYR H 6.000 . 6.000 3.937 3.832 4.000 . 0 0 "[ . 1]" 1
184 1 19 ALA HA 1 24 VAL H 6.000 . 6.000 3.538 3.365 3.704 . 0 0 "[ . 1]" 1
185 1 19 ALA HA 1 24 VAL QG 3.400 . 3.400 2.244 2.041 2.461 . 0 0 "[ . 1]" 1
186 1 19 ALA MB 1 24 VAL QG 2.800 . 2.800 2.533 2.235 2.673 . 0 0 "[ . 1]" 1
187 1 19 ALA MB 1 24 VAL H 6.000 . 6.000 3.621 3.560 3.695 . 0 0 "[ . 1]" 1
188 1 19 ALA H 1 24 VAL QG 6.000 . 6.000 4.521 4.259 4.776 . 0 0 "[ . 1]" 1
189 1 19 ALA MB 1 26 VAL QG 2.800 . 2.800 2.381 2.091 2.545 . 0 0 "[ . 1]" 1
190 1 19 ALA MB 1 26 VAL H 6.000 . 6.000 3.282 3.111 3.593 . 0 0 "[ . 1]" 1
191 1 19 ALA MB 1 26 VAL HA 3.400 . 3.400 2.851 2.519 2.965 . 0 0 "[ . 1]" 1
192 1 19 ALA HA 1 29 LEU QD 3.400 . 3.400 2.518 2.115 2.769 . 0 0 "[ . 1]" 1
193 1 19 ALA MB 1 29 LEU QD 2.800 . 2.800 1.904 1.792 2.020 0.008 8 0 "[ . 1]" 1
194 1 19 ALA H 1 29 LEU QD 6.000 . 6.000 3.422 3.148 3.639 . 0 0 "[ . 1]" 1
195 1 20 ALA HA 1 21 GLN H 6.000 . 6.000 3.441 3.424 3.460 . 0 0 "[ . 1]" 1
196 1 20 ALA MB 1 21 GLN HA 6.000 . 6.000 3.895 3.873 3.938 . 0 0 "[ . 1]" 1
197 1 20 ALA MB 1 21 GLN H 6.000 . 6.000 2.921 2.886 2.956 . 0 0 "[ . 1]" 1
198 1 20 ALA H 1 21 GLN H 6.000 . 6.000 2.488 2.459 2.526 . 0 0 "[ . 1]" 1
199 1 20 ALA HA 1 22 TYR H 6.000 . 6.000 4.441 4.249 4.570 . 0 0 "[ . 1]" 1
200 1 20 ALA MB 1 22 TYR H 6.000 . 6.000 4.880 4.774 4.930 . 0 0 "[ . 1]" 1
201 1 20 ALA HA 1 23 GLY H 6.000 . 6.000 3.186 3.025 3.346 . 0 0 "[ . 1]" 1
202 1 20 ALA MB 1 23 GLY H 6.000 . 6.000 4.377 4.226 4.526 . 0 0 "[ . 1]" 1
203 1 20 ALA HA 1 24 VAL H 6.000 . 6.000 3.498 3.202 3.756 . 0 0 "[ . 1]" 1
204 1 20 ALA MB 1 26 VAL H 6.000 . 6.000 6.041 6.011 6.077 0.077 4 0 "[ . 1]" 1
205 1 21 GLN HA 1 22 TYR H 6.000 . 6.000 3.587 3.570 3.602 . 0 0 "[ . 1]" 1
206 1 21 GLN QB 1 22 TYR H 6.000 . 6.000 2.506 2.430 2.665 . 0 0 "[ . 1]" 1
207 1 21 GLN QG 1 22 TYR H 6.000 . 6.000 3.767 3.351 4.491 . 0 0 "[ . 1]" 1
208 1 21 GLN H 1 22 TYR H 3.400 . 3.400 2.795 2.753 2.844 . 0 0 "[ . 1]" 1
209 1 21 GLN HA 1 23 GLY H 6.000 . 6.000 4.175 4.025 4.301 . 0 0 "[ . 1]" 1
210 1 22 TYR HA 1 23 GLY H 6.000 . 6.000 3.185 3.125 3.268 . 0 0 "[ . 1]" 1
211 1 22 TYR QB 1 23 GLY H 6.000 . 6.000 3.873 3.795 3.934 . 0 0 "[ . 1]" 1
212 1 22 TYR QD 1 23 GLY H 6.000 . 6.000 3.388 2.902 3.963 . 0 0 "[ . 1]" 1
213 1 22 TYR H 1 23 GLY H 3.400 . 3.400 2.339 2.265 2.396 . 0 0 "[ . 1]" 1
214 1 22 TYR QB 1 24 VAL QG 6.000 . 6.000 4.179 3.830 4.532 . 0 0 "[ . 1]" 1
215 1 22 TYR QB 1 24 VAL H 6.000 . 6.000 4.728 4.426 5.010 . 0 0 "[ . 1]" 1
216 1 22 TYR QD 1 24 VAL H 6.000 . 6.000 2.943 2.567 3.790 . 0 0 "[ . 1]" 1
217 1 22 TYR H 1 24 VAL QG 6.000 . 6.000 4.159 3.768 4.543 . 0 0 "[ . 1]" 1
218 1 22 TYR QB 1 48 VAL HB 6.000 . 6.000 6.008 5.916 6.077 0.077 1 0 "[ . 1]" 1
219 1 22 TYR QB 1 48 VAL QG 6.000 . 6.000 3.469 3.307 3.642 . 0 0 "[ . 1]" 1
220 1 22 TYR QD 1 48 VAL HB 6.000 . 6.000 4.950 4.562 5.128 . 0 0 "[ . 1]" 1
221 1 22 TYR QD 1 48 VAL QG 6.000 . 6.000 2.763 2.387 2.971 . 0 0 "[ . 1]" 1
222 1 22 TYR QE 1 48 VAL HA 6.000 . 6.000 5.104 4.907 5.263 . 0 0 "[ . 1]" 1
223 1 22 TYR QE 1 48 VAL HB 6.000 . 6.000 3.642 2.976 3.932 . 0 0 "[ . 1]" 1
224 1 22 TYR QE 1 48 VAL QG 6.000 . 6.000 2.391 2.069 2.572 . 0 0 "[ . 1]" 1
225 1 23 GLY QA 1 24 VAL H 6.000 . 6.000 2.687 2.656 2.820 . 0 0 "[ . 1]" 1
226 1 23 GLY H 1 24 VAL QG 6.000 . 6.000 4.105 3.663 4.387 . 0 0 "[ . 1]" 1
227 1 24 VAL HA 1 25 SER H 6.000 . 6.000 2.452 2.232 2.638 . 0 0 "[ . 1]" 1
228 1 24 VAL HB 1 25 SER H 4.000 . 4.000 3.938 3.890 3.996 . 0 0 "[ . 1]" 1
229 1 24 VAL QG 1 25 SER H 6.000 . 6.000 1.903 1.734 2.283 0.066 3 0 "[ . 1]" 1
230 1 24 VAL QG 1 26 VAL HA 4.000 . 4.000 4.029 3.970 4.072 0.072 9 0 "[ . 1]" 1
231 1 24 VAL HB 1 28 ASN QB 6.000 . 6.000 6.183 6.128 6.264 0.264 5 0 "[ . 1]" 1
232 1 24 VAL QG 1 28 ASN QB 6.000 . 6.000 3.383 3.245 3.593 . 0 0 "[ . 1]" 1
233 1 24 VAL QG 1 28 ASN QD 6.000 . 6.000 2.096 1.652 3.082 0.148 9 0 "[ . 1]" 1
234 1 24 VAL QG 1 29 LEU H 3.400 . 3.400 3.153 2.677 3.419 0.019 9 0 "[ . 1]" 1
235 1 24 VAL HB 1 32 TRP HH2 6.000 . 6.000 5.267 4.617 5.734 . 0 0 "[ . 1]" 1
236 1 24 VAL QG 1 32 TRP HE3 6.000 . 6.000 5.951 5.657 6.103 0.103 9 0 "[ . 1]" 1
237 1 24 VAL QG 1 32 TRP HH2 6.000 . 6.000 2.965 2.533 3.252 . 0 0 "[ . 1]" 1
238 1 24 VAL QG 1 32 TRP HZ3 6.000 . 6.000 4.799 4.408 5.096 . 0 0 "[ . 1]" 1
239 1 24 VAL QG 1 48 VAL QG 3.400 . 3.400 1.967 1.787 2.304 0.013 1 0 "[ . 1]" 1
240 1 25 SER HA 1 26 VAL H 6.000 . 6.000 2.204 2.152 2.264 . 0 0 "[ . 1]" 1
241 1 25 SER QB 1 26 VAL H 6.000 . 6.000 3.191 2.642 3.543 . 0 0 "[ . 1]" 1
242 1 25 SER HA 1 27 ALA H 6.000 . 6.000 3.987 3.783 4.218 . 0 0 "[ . 1]" 1
243 1 25 SER QB 1 27 ALA MB 6.000 . 6.000 3.127 2.976 3.296 . 0 0 "[ . 1]" 1
244 1 25 SER QB 1 27 ALA H 6.000 . 6.000 3.013 2.639 3.265 . 0 0 "[ . 1]" 1
245 1 25 SER QB 1 28 ASN H 6.000 . 6.000 2.638 2.306 2.876 . 0 0 "[ . 1]" 1
246 1 25 SER H 1 28 ASN QB 6.000 . 6.000 4.449 4.128 4.876 . 0 0 "[ . 1]" 1
247 1 25 SER H 1 28 ASN QD 6.000 . 6.000 2.579 2.070 3.043 . 0 0 "[ . 1]" 1
248 1 25 SER H 1 28 ASN H 6.000 . 6.000 4.192 4.022 4.397 . 0 0 "[ . 1]" 1
249 1 26 VAL HA 1 27 ALA H 6.000 . 6.000 3.507 3.489 3.530 . 0 0 "[ . 1]" 1
250 1 26 VAL HB 1 27 ALA H 3.400 . 3.400 2.756 2.642 2.861 . 0 0 "[ . 1]" 1
251 1 26 VAL QG 1 27 ALA H 6.000 . 6.000 3.306 3.264 3.371 . 0 0 "[ . 1]" 1
252 1 26 VAL H 1 27 ALA MB 6.000 . 6.000 4.354 4.263 4.443 . 0 0 "[ . 1]" 1
253 1 26 VAL H 1 27 ALA H 3.400 . 3.400 2.689 2.593 2.774 . 0 0 "[ . 1]" 1
254 1 26 VAL HA 1 28 ASN H 6.000 . 6.000 4.619 4.511 4.783 . 0 0 "[ . 1]" 1
255 1 26 VAL QG 1 28 ASN H 6.000 . 6.000 4.821 4.769 4.913 . 0 0 "[ . 1]" 1
256 1 26 VAL HA 1 29 LEU HG 3.400 . 3.400 2.716 2.348 3.427 0.027 7 0 "[ . 1]" 1
257 1 26 VAL HA 1 29 LEU H 6.000 . 6.000 3.871 3.656 4.144 . 0 0 "[ . 1]" 1
258 1 26 VAL HA 1 29 LEU QB 6.000 . 6.000 4.442 4.206 4.616 . 0 0 "[ . 1]" 1
259 1 26 VAL HA 1 29 LEU QD 3.400 . 3.400 2.383 1.792 3.153 0.008 7 0 "[ . 1]" 1
260 1 26 VAL HA 1 30 ARG QD 4.000 . 4.000 4.096 4.010 4.178 0.178 9 0 "[ . 1]" 1
261 1 26 VAL HA 1 30 ARG H 6.000 . 6.000 3.990 3.904 4.098 . 0 0 "[ . 1]" 1
262 1 26 VAL QG 1 30 ARG QG 3.400 . 3.400 2.778 2.417 3.427 0.027 10 0 "[ . 1]" 1
263 1 26 VAL QG 1 30 ARG QD 3.400 . 3.400 1.822 1.741 1.988 0.059 3 0 "[ . 1]" 1
264 1 26 VAL QG 1 30 ARG HE 6.000 . 6.000 3.303 1.984 4.320 . 0 0 "[ . 1]" 1
265 1 27 ALA HA 1 28 ASN H 6.000 . 6.000 3.588 3.571 3.599 . 0 0 "[ . 1]" 1
266 1 27 ALA MB 1 28 ASN H 6.000 . 6.000 2.489 2.452 2.525 . 0 0 "[ . 1]" 1
267 1 27 ALA H 1 28 ASN QB 6.000 . 6.000 5.311 5.163 5.493 . 0 0 "[ . 1]" 1
268 1 27 ALA H 1 28 ASN H 6.000 . 6.000 2.792 2.712 2.852 . 0 0 "[ . 1]" 1
269 1 27 ALA HA 1 29 LEU H 6.000 . 6.000 4.794 4.673 4.929 . 0 0 "[ . 1]" 1
270 1 27 ALA HA 1 30 ARG QD 3.400 . 3.400 3.042 2.483 3.509 0.109 10 0 "[ . 1]" 1
271 1 27 ALA HA 1 30 ARG H 6.000 . 6.000 3.921 3.509 4.076 . 0 0 "[ . 1]" 1
272 1 28 ASN HA 1 29 LEU H 6.000 . 6.000 3.575 3.516 3.601 . 0 0 "[ . 1]" 1
273 1 28 ASN QB 1 29 LEU H 6.000 . 6.000 3.396 3.164 3.526 . 0 0 "[ . 1]" 1
274 1 28 ASN H 1 29 LEU H 6.000 . 6.000 2.683 2.548 2.790 . 0 0 "[ . 1]" 1
275 1 28 ASN HA 1 31 SER H 6.000 . 6.000 3.183 3.000 3.400 . 0 0 "[ . 1]" 1
276 1 28 ASN HA 1 32 TRP HE1 6.000 . 6.000 6.151 6.094 6.243 0.243 1 0 "[ . 1]" 1
277 1 28 ASN QB 1 32 TRP HZ2 6.000 . 6.000 3.733 3.290 4.527 . 0 0 "[ . 1]" 1
278 1 28 ASN QB 1 32 TRP HE1 6.000 . 6.000 5.086 4.817 5.420 . 0 0 "[ . 1]" 1
279 1 29 LEU HA 1 30 ARG H 6.000 . 6.000 3.501 3.466 3.535 . 0 0 "[ . 1]" 1
280 1 29 LEU QB 1 30 ARG H 6.000 . 6.000 3.576 3.539 3.617 . 0 0 "[ . 1]" 1
281 1 29 LEU QD 1 30 ARG H 6.000 . 6.000 2.527 2.075 3.159 . 0 0 "[ . 1]" 1
282 1 29 LEU H 1 30 ARG H 3.400 . 3.400 2.608 2.561 2.665 . 0 0 "[ . 1]" 1
283 1 29 LEU HA 1 32 TRP HE3 6.000 . 6.000 5.232 5.059 5.346 . 0 0 "[ . 1]" 1
284 1 29 LEU HA 1 32 TRP H 6.000 . 6.000 3.444 3.203 3.671 . 0 0 "[ . 1]" 1
285 1 29 LEU QD 1 32 TRP H 6.000 . 6.000 5.238 4.967 5.643 . 0 0 "[ . 1]" 1
286 1 29 LEU HA 1 33 ASN QD 6.000 . 6.000 3.132 2.772 3.589 . 0 0 "[ . 1]" 1
287 1 29 LEU QB 1 33 ASN QD 6.000 . 6.000 2.904 2.335 3.615 . 0 0 "[ . 1]" 1
288 1 29 LEU QD 1 33 ASN QD 6.000 . 6.000 3.146 2.354 3.629 . 0 0 "[ . 1]" 1
289 1 29 LEU QD 1 40 ILE MD 2.800 . 2.800 2.948 2.797 3.029 0.229 5 0 "[ . 1]" 1
290 1 29 LEU QD 1 48 VAL HA 4.000 . 4.000 4.125 3.965 4.193 0.193 1 0 "[ . 1]" 1
291 1 29 LEU QD 1 48 VAL QG 2.800 . 2.800 2.926 2.879 2.987 0.187 1 0 "[ . 1]" 1
292 1 29 LEU QD 1 48 VAL HB 3.400 . 3.400 3.457 3.415 3.529 0.129 4 0 "[ . 1]" 1
293 1 30 ARG HA 1 31 SER H 6.000 . 6.000 3.511 3.489 3.547 . 0 0 "[ . 1]" 1
294 1 30 ARG QB 1 31 SER H 6.000 . 6.000 2.840 2.591 3.618 . 0 0 "[ . 1]" 1
295 1 30 ARG QG 1 31 SER H 6.000 . 6.000 4.165 2.541 4.423 . 0 0 "[ . 1]" 1
296 1 30 ARG H 1 31 SER H 3.400 . 3.400 2.638 2.551 2.735 . 0 0 "[ . 1]" 1
297 1 30 ARG HA 1 33 ASN H 6.000 . 6.000 3.800 3.511 4.220 . 0 0 "[ . 1]" 1
298 1 30 ARG HA 1 35 ILE MD 6.000 . 6.000 4.349 2.331 6.008 0.008 5 0 "[ . 1]" 1
299 1 30 ARG QD 1 37 GLY H 6.000 . 6.000 4.177 3.270 5.759 . 0 0 "[ . 1]" 1
300 1 30 ARG HE 1 37 GLY QA 6.000 . 6.000 4.636 3.309 6.040 0.040 2 0 "[ . 1]" 1
301 1 30 ARG HE 1 37 GLY H 6.000 . 6.000 4.132 2.118 6.003 0.003 10 0 "[ . 1]" 1
302 1 31 SER HA 1 32 TRP H 6.000 . 6.000 3.599 3.582 3.621 . 0 0 "[ . 1]" 1
303 1 31 SER QB 1 32 TRP H 3.400 . 3.400 2.593 2.545 2.655 . 0 0 "[ . 1]" 1
304 1 31 SER H 1 32 TRP H 3.400 . 3.400 2.755 2.629 2.861 . 0 0 "[ . 1]" 1
305 1 31 SER HA 1 34 GLY H 6.000 . 6.000 3.673 3.316 4.206 . 0 0 "[ . 1]" 1
306 1 32 TRP H 1 32 TRP HE3 6.000 . 6.000 4.295 4.038 4.563 . 0 0 "[ . 1]" 1
307 1 32 TRP HA 1 33 ASN H 6.000 . 6.000 3.303 3.276 3.339 . 0 0 "[ . 1]" 1
308 1 32 TRP QB 1 33 ASN QD 6.000 . 6.000 4.451 4.310 4.541 . 0 0 "[ . 1]" 1
309 1 32 TRP QB 1 33 ASN H 6.000 . 6.000 3.841 3.803 3.889 . 0 0 "[ . 1]" 1
310 1 32 TRP H 1 33 ASN H 3.400 . 3.400 2.504 2.431 2.558 . 0 0 "[ . 1]" 1
311 1 32 TRP QB 1 47 ILE MD 6.000 . 6.000 4.493 3.990 4.800 . 0 0 "[ . 1]" 1
312 1 32 TRP QB 1 47 ILE QG 3.400 . 3.400 3.552 3.487 3.616 0.216 2 0 "[ . 1]" 1
313 1 32 TRP QB 1 47 ILE MG 6.000 . 6.000 2.664 2.471 2.925 . 0 0 "[ . 1]" 1
314 1 32 TRP QB 1 47 ILE HB 6.000 . 6.000 3.455 3.172 3.555 . 0 0 "[ . 1]" 1
315 1 32 TRP HE1 1 47 ILE MG 6.000 . 6.000 3.164 3.002 3.409 . 0 0 "[ . 1]" 1
316 1 32 TRP HE3 1 47 ILE MG 6.000 . 6.000 4.350 4.128 4.830 . 0 0 "[ . 1]" 1
317 1 32 TRP HZ3 1 49 LYS HA 6.000 . 6.000 6.105 6.018 6.159 0.159 1 0 "[ . 1]" 1
318 1 33 ASN HA 1 34 GLY H 6.000 . 6.000 3.419 3.355 3.462 . 0 0 "[ . 1]" 1
319 1 33 ASN QB 1 34 GLY H 6.000 . 6.000 3.066 2.989 3.202 . 0 0 "[ . 1]" 1
320 1 33 ASN H 1 34 GLY H 3.400 . 3.400 2.122 2.050 2.206 . 0 0 "[ . 1]" 1
321 1 33 ASN QB 1 35 ILE MD 3.400 . 3.400 2.545 1.842 3.457 0.057 8 0 "[ . 1]" 1
322 1 33 ASN QB 1 35 ILE H 6.000 . 6.000 2.992 2.707 3.263 . 0 0 "[ . 1]" 1
323 1 33 ASN QB 1 35 ILE QG 6.000 . 6.000 1.952 1.778 2.706 0.022 5 0 "[ . 1]" 1
324 1 33 ASN H 1 35 ILE MD 6.000 . 6.000 5.165 3.620 6.065 0.065 5 0 "[ . 1]" 1
325 1 33 ASN QB 1 46 LEU QD 4.000 . 4.000 4.082 4.036 4.164 0.164 4 0 "[ . 1]" 1
326 1 33 ASN QD 1 46 LEU QB 6.000 . 6.000 2.755 2.522 2.979 . 0 0 "[ . 1]" 1
327 1 33 ASN QD 1 46 LEU QD 6.000 . 6.000 2.390 2.134 2.633 . 0 0 "[ . 1]" 1
328 1 33 ASN QD 1 46 LEU HG 6.000 . 6.000 4.476 4.294 4.729 . 0 0 "[ . 1]" 1
329 1 33 ASN QD 1 47 ILE HB 6.000 . 6.000 2.440 2.157 2.625 . 0 0 "[ . 1]" 1
330 1 33 ASN QD 1 47 ILE MG 6.000 . 6.000 3.562 3.404 3.688 . 0 0 "[ . 1]" 1
331 1 33 ASN QD 1 47 ILE H 6.000 . 6.000 2.117 2.018 2.438 . 0 0 "[ . 1]" 1
332 1 33 ASN QD 1 47 ILE MD 6.000 . 6.000 3.796 3.160 4.361 . 0 0 "[ . 1]" 1
333 1 33 ASN QD 1 47 ILE HA 6.000 . 6.000 3.741 3.612 4.035 . 0 0 "[ . 1]" 1
334 1 34 GLY QA 1 35 ILE H 6.000 . 6.000 2.746 2.662 2.884 . 0 0 "[ . 1]" 1
335 1 34 GLY H 1 35 ILE HB 6.000 . 6.000 5.182 4.530 6.074 0.074 10 0 "[ . 1]" 1
336 1 34 GLY H 1 35 ILE MD 6.000 . 6.000 4.998 3.345 5.328 . 0 0 "[ . 1]" 1
337 1 34 GLY H 1 35 ILE QG 6.000 . 6.000 3.933 3.739 4.197 . 0 0 "[ . 1]" 1
338 1 34 GLY H 1 35 ILE MG 6.000 . 6.000 5.747 5.429 5.990 . 0 0 "[ . 1]" 1
339 1 35 ILE HA 1 36 SER H 3.400 . 3.400 2.186 2.122 2.299 . 0 0 "[ . 1]" 1
340 1 35 ILE HB 1 36 SER H 6.000 . 6.000 3.781 2.611 4.373 . 0 0 "[ . 1]" 1
341 1 35 ILE QG 1 36 SER H 6.000 . 6.000 4.301 4.044 4.595 . 0 0 "[ . 1]" 1
342 1 35 ILE MG 1 36 SER QB 4.000 . 4.000 3.962 3.340 4.157 0.157 7 0 "[ . 1]" 1
343 1 35 ILE MG 1 36 SER H 6.000 . 6.000 2.651 2.370 2.892 . 0 0 "[ . 1]" 1
344 1 35 ILE H 1 36 SER H 6.000 . 6.000 4.404 4.278 4.485 . 0 0 "[ . 1]" 1
345 1 35 ILE MD 1 37 GLY H 6.000 . 6.000 5.976 4.917 6.163 0.163 5 0 "[ . 1]" 1
346 1 35 ILE MG 1 37 GLY H 6.000 . 6.000 4.206 3.181 6.130 0.130 10 0 "[ . 1]" 1
347 1 35 ILE MG 1 38 ASP H 6.000 . 6.000 4.843 4.269 6.024 0.024 10 0 "[ . 1]" 1
348 1 35 ILE MG 1 39 LEU H 6.000 . 6.000 3.809 2.426 5.180 . 0 0 "[ . 1]" 1
349 1 35 ILE MD 1 44 GLN QE 6.000 . 6.000 3.477 2.689 4.608 . 0 0 "[ . 1]" 1
350 1 35 ILE QG 1 44 GLN QE 6.000 . 6.000 4.618 3.352 6.009 0.009 9 0 "[ . 1]" 1
351 1 35 ILE MG 1 44 GLN QE 6.000 . 6.000 4.254 2.478 5.101 . 0 0 "[ . 1]" 1
352 1 36 SER HA 1 37 GLY H 6.000 . 6.000 2.196 2.138 2.472 . 0 0 "[ . 1]" 1
353 1 36 SER QB 1 37 GLY H 6.000 . 6.000 3.463 2.392 3.926 . 0 0 "[ . 1]" 1
354 1 37 GLY QA 1 38 ASP H 3.400 . 3.400 2.552 2.179 2.927 . 0 0 "[ . 1]" 1
355 1 37 GLY QA 1 39 LEU H 6.000 . 6.000 3.584 3.199 3.912 . 0 0 "[ . 1]" 1
356 1 38 ASP QB 1 39 LEU H 6.000 . 6.000 3.361 2.520 4.042 . 0 0 "[ . 1]" 1
357 1 38 ASP H 1 39 LEU HA 6.000 . 6.000 4.819 4.348 5.264 . 0 0 "[ . 1]" 1
358 1 38 ASP H 1 39 LEU QB 6.000 . 6.000 4.685 4.122 5.185 . 0 0 "[ . 1]" 1
359 1 38 ASP H 1 39 LEU H 3.400 . 3.400 2.681 2.110 3.355 . 0 0 "[ . 1]" 1
360 1 39 LEU HA 1 40 ILE H 3.400 . 3.400 2.334 2.101 2.865 . 0 0 "[ . 1]" 1
361 1 39 LEU QB 1 40 ILE H 6.000 . 6.000 3.744 3.484 4.037 . 0 0 "[ . 1]" 1
362 1 39 LEU QD 1 40 ILE H 6.000 . 6.000 4.288 3.621 4.527 . 0 0 "[ . 1]" 1
363 1 39 LEU HG 1 40 ILE H 6.000 . 6.000 4.669 4.024 4.968 . 0 0 "[ . 1]" 1
364 1 40 ILE HA 1 41 PHE H 6.000 . 6.000 2.168 2.097 2.259 . 0 0 "[ . 1]" 1
365 1 40 ILE HB 1 41 PHE H 6.000 . 6.000 4.291 4.058 4.452 . 0 0 "[ . 1]" 1
366 1 40 ILE MD 1 41 PHE H 6.000 . 6.000 4.737 4.595 4.895 . 0 0 "[ . 1]" 1
367 1 40 ILE QG 1 41 PHE H 6.000 . 6.000 3.809 3.585 4.066 . 0 0 "[ . 1]" 1
368 1 40 ILE MG 1 41 PHE H 6.000 . 6.000 2.678 2.253 2.939 . 0 0 "[ . 1]" 1
369 1 40 ILE MG 1 44 GLN QE 3.400 . 3.400 3.107 2.550 3.567 0.167 8 0 "[ . 1]" 1
370 1 40 ILE MD 1 46 LEU QB 3.400 . 3.400 3.474 3.405 3.514 0.114 8 0 "[ . 1]" 1
371 1 41 PHE HA 1 42 VAL H 3.400 . 3.400 2.382 2.287 2.507 . 0 0 "[ . 1]" 1
372 1 41 PHE QB 1 42 VAL H 6.000 . 6.000 2.456 2.284 2.610 . 0 0 "[ . 1]" 1
373 1 41 PHE QD 1 42 VAL H 6.000 . 6.000 3.499 3.242 3.818 . 0 0 "[ . 1]" 1
374 1 41 PHE QE 1 42 VAL H 6.000 . 6.000 5.698 5.484 6.004 0.004 4 0 "[ . 1]" 1
375 1 41 PHE QB 1 44 GLN H 6.000 . 6.000 4.779 4.633 4.908 . 0 0 "[ . 1]" 1
376 1 41 PHE QE 1 44 GLN H 6.000 . 6.000 3.957 3.741 4.206 . 0 0 "[ . 1]" 1
377 1 41 PHE H 1 44 GLN QB 6.000 . 6.000 2.540 2.081 3.074 . 0 0 "[ . 1]" 1
378 1 42 VAL HA 1 43 GLY H 2.800 . 2.800 2.179 2.160 2.201 . 0 0 "[ . 1]" 1
379 1 42 VAL HB 1 43 GLY H 6.000 . 6.000 4.139 4.009 4.218 . 0 0 "[ . 1]" 1
380 1 42 VAL QG 1 43 GLY QA 3.400 . 3.400 3.074 2.932 3.127 . 0 0 "[ . 1]" 1
381 1 42 VAL QG 1 43 GLY H 3.400 . 3.400 2.572 2.382 2.638 . 0 0 "[ . 1]" 1
382 1 42 VAL HA 1 44 GLN H 6.000 . 6.000 3.397 3.292 3.471 . 0 0 "[ . 1]" 1
383 1 42 VAL QG 1 44 GLN H 6.000 . 6.000 4.181 4.123 4.243 . 0 0 "[ . 1]" 1
384 1 43 GLY QA 1 44 GLN H 6.000 . 6.000 2.864 2.827 2.895 . 0 0 "[ . 1]" 1
385 1 43 GLY H 1 44 GLN H 3.400 . 3.400 2.577 2.464 2.693 . 0 0 "[ . 1]" 1
386 1 44 GLN HA 1 45 LYS H 3.400 . 3.400 2.158 2.113 2.183 . 0 0 "[ . 1]" 1
387 1 44 GLN QB 1 45 LYS H 6.000 . 6.000 3.734 3.618 3.803 . 0 0 "[ . 1]" 1
388 1 44 GLN QG 1 45 LYS H 6.000 . 6.000 2.775 2.441 2.983 . 0 0 "[ . 1]" 1
389 1 44 GLN H 1 45 LYS H 6.000 . 6.000 4.537 4.502 4.583 . 0 0 "[ . 1]" 1
390 1 44 GLN QE 1 46 LEU QD 6.000 . 6.000 3.661 2.297 5.487 . 0 0 "[ . 1]" 1
391 1 44 GLN QE 1 46 LEU QB 6.000 . 6.000 3.041 2.026 4.992 . 0 0 "[ . 1]" 1
392 1 44 GLN QG 1 46 LEU QD 3.400 . 3.400 3.464 3.346 3.512 0.112 10 0 "[ . 1]" 1
393 1 45 LYS HA 1 46 LEU H 6.000 . 6.000 2.179 2.140 2.215 . 0 0 "[ . 1]" 1
394 1 45 LYS QB 1 46 LEU H 6.000 . 6.000 3.822 3.535 3.958 . 0 0 "[ . 1]" 1
395 1 45 LYS H 1 46 LEU QD 6.000 . 6.000 5.217 4.858 5.739 . 0 0 "[ . 1]" 1
396 1 45 LYS H 1 46 LEU H 6.000 . 6.000 4.285 4.249 4.326 . 0 0 "[ . 1]" 1
397 1 46 LEU HA 1 47 ILE H 6.000 . 6.000 2.212 2.166 2.289 . 0 0 "[ . 1]" 1
398 1 46 LEU QB 1 47 ILE H 6.000 . 6.000 2.969 2.799 3.078 . 0 0 "[ . 1]" 1
399 1 47 ILE HA 1 48 VAL H 3.400 . 3.400 2.154 2.109 2.223 . 0 0 "[ . 1]" 1
400 1 47 ILE QG 1 48 VAL H 6.000 . 6.000 4.312 3.970 4.634 . 0 0 "[ . 1]" 1
401 1 47 ILE MG 1 48 VAL H 3.400 . 3.400 2.480 2.378 2.581 . 0 0 "[ . 1]" 1
402 1 47 ILE H 1 48 VAL H 6.000 . 6.000 4.559 4.518 4.580 . 0 0 "[ . 1]" 1
403 1 47 ILE HA 1 49 LYS H 6.000 . 6.000 5.741 5.540 5.866 . 0 0 "[ . 1]" 1
404 1 47 ILE HB 1 49 LYS H 6.000 . 6.000 5.682 5.253 5.950 . 0 0 "[ . 1]" 1
405 1 47 ILE MG 1 49 LYS H 3.400 . 3.400 3.441 3.135 3.557 0.157 2 0 "[ . 1]" 1
406 1 48 VAL HA 1 49 LYS H 6.000 . 6.000 2.127 2.052 2.184 . 0 0 "[ . 1]" 1
407 1 48 VAL HB 1 49 LYS H 6.000 . 6.000 4.283 4.189 4.410 . 0 0 "[ . 1]" 1
408 1 48 VAL QG 1 49 LYS H 6.000 . 6.000 2.757 2.657 3.013 . 0 0 "[ . 1]" 1
409 1 48 VAL QG 1 49 LYS QB 6.000 . 6.000 3.967 3.521 4.065 . 0 0 "[ . 1]" 1
410 1 48 VAL H 1 49 LYS H 4.000 . 4.000 4.007 3.855 4.053 0.053 6 0 "[ . 1]" 1
411 1 49 LYS HA 1 50 LYS H 3.400 . 3.400 2.141 2.078 2.276 . 0 0 "[ . 1]" 1
412 1 49 LYS QB 1 50 LYS H 6.000 . 6.000 3.378 2.611 3.811 . 0 0 "[ . 1]" 1
413 1 49 LYS QG 1 50 LYS H 6.000 . 6.000 3.723 2.603 4.678 . 0 0 "[ . 1]" 1
414 1 49 LYS H 1 50 LYS H 6.000 . 6.000 4.174 3.834 4.392 . 0 0 "[ . 1]" 1
415 1 50 LYS HA 1 51 GLY H 6.000 . 6.000 2.194 2.122 2.422 . 0 0 "[ . 1]" 1
416 1 50 LYS QB 1 51 GLY H 6.000 . 6.000 3.508 2.477 3.902 . 0 0 "[ . 1]" 1
417 1 50 LYS QG 1 51 GLY H 6.000 . 6.000 3.696 3.163 4.462 . 0 0 "[ . 1]" 1
418 1 50 LYS H 1 51 GLY H 6.000 . 6.000 4.344 4.148 4.615 . 0 0 "[ . 1]" 1
419 1 51 GLY QA 1 52 SER H 6.000 . 6.000 2.474 2.098 2.897 . 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 32
_Distance_constraint_stats_list.Viol_count 90
_Distance_constraint_stats_list.Viol_total 40.456
_Distance_constraint_stats_list.Viol_max 0.209
_Distance_constraint_stats_list.Viol_rms 0.0328
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0126
_Distance_constraint_stats_list.Viol_average_violations_only 0.0450
_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 THR 1.675 0.209 2 0 "[ . 1]"
1 7 TYR 0.000 0.000 . 0 "[ . 1]"
1 9 VAL 0.000 0.000 . 0 "[ . 1]"
1 14 THR 0.009 0.009 3 0 "[ . 1]"
1 15 LEU 0.000 0.000 . 0 "[ . 1]"
1 16 ASN 0.161 0.033 2 0 "[ . 1]"
1 17 LYS 0.493 0.104 8 0 "[ . 1]"
1 18 ILE 0.009 0.009 3 0 "[ . 1]"
1 19 ALA 0.000 0.000 . 0 "[ . 1]"
1 20 ALA 0.161 0.033 2 0 "[ . 1]"
1 21 GLN 0.493 0.104 8 0 "[ . 1]"
1 25 SER 1.024 0.130 10 0 "[ . 1]"
1 26 VAL 0.044 0.025 5 0 "[ . 1]"
1 27 ALA 0.127 0.032 9 0 "[ . 1]"
1 28 ASN 0.328 0.056 2 0 "[ . 1]"
1 29 LEU 1.177 0.130 10 0 "[ . 1]"
1 30 ARG 0.044 0.025 5 0 "[ . 1]"
1 31 SER 0.127 0.032 9 0 "[ . 1]"
1 32 TRP 0.328 0.056 2 0 "[ . 1]"
1 33 ASN 0.185 0.028 9 0 "[ . 1]"
1 43 GLY 0.000 0.000 . 0 "[ . 1]"
1 44 GLN 0.000 0.000 . 0 "[ . 1]"
1 46 LEU 0.000 0.000 . 0 "[ . 1]"
1 47 ILE 0.032 0.023 9 0 "[ . 1]"
1 48 VAL 1.675 0.209 2 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 THR H 1 48 VAL O 2.000 . 2.300 2.456 2.414 2.509 0.209 2 0 "[ . 1]" 2
2 1 5 THR N 1 48 VAL O 2.900 2.600 3.200 3.112 3.090 3.156 . 0 0 "[ . 1]" 2
3 1 7 TYR H 1 46 LEU O 2.000 . 2.300 1.833 1.702 2.138 . 0 0 "[ . 1]" 2
4 1 7 TYR N 1 46 LEU O 2.900 2.600 3.200 2.806 2.653 3.086 . 0 0 "[ . 1]" 2
5 1 9 VAL H 1 44 GLN O 2.000 . 2.300 1.768 1.703 1.854 . 0 0 "[ . 1]" 2
6 1 9 VAL N 1 44 GLN O 2.900 2.600 3.200 2.737 2.672 2.819 . 0 0 "[ . 1]" 2
7 1 14 THR O 1 18 ILE H 2.000 . 2.300 2.093 2.017 2.237 . 0 0 "[ . 1]" 2
8 1 14 THR O 1 18 ILE N 2.900 2.600 3.200 3.061 2.975 3.209 0.009 3 0 "[ . 1]" 2
9 1 15 LEU O 1 19 ALA H 2.000 . 2.300 1.976 1.849 2.052 . 0 0 "[ . 1]" 2
10 1 15 LEU O 1 19 ALA N 2.900 2.600 3.200 2.901 2.781 2.952 . 0 0 "[ . 1]" 2
11 1 16 ASN O 1 20 ALA H 2.000 . 2.300 2.276 2.172 2.317 0.017 9 0 "[ . 1]" 2
12 1 16 ASN O 1 20 ALA N 2.900 2.600 3.200 3.201 3.099 3.233 0.033 2 0 "[ . 1]" 2
13 1 17 LYS O 1 21 GLN H 2.000 . 2.300 2.349 2.317 2.404 0.104 8 0 "[ . 1]" 2
14 1 17 LYS O 1 21 GLN N 2.900 2.600 3.200 3.037 2.975 3.159 . 0 0 "[ . 1]" 2
15 1 25 SER O 1 29 LEU H 2.000 . 2.300 2.311 2.279 2.346 0.046 10 0 "[ . 1]" 2
16 1 25 SER O 1 29 LEU N 2.900 2.600 3.200 3.288 3.253 3.330 0.130 10 0 "[ . 1]" 2
17 1 26 VAL O 1 30 ARG H 2.000 . 2.300 2.113 1.858 2.325 0.025 5 0 "[ . 1]" 2
18 1 26 VAL O 1 30 ARG N 2.900 2.600 3.200 3.027 2.735 3.219 0.019 5 0 "[ . 1]" 2
19 1 27 ALA O 1 31 SER H 2.000 . 2.300 2.295 2.216 2.332 0.032 9 0 "[ . 1]" 2
20 1 27 ALA O 1 31 SER N 2.900 2.600 3.200 3.058 2.939 3.165 . 0 0 "[ . 1]" 2
21 1 28 ASN O 1 32 TRP H 2.000 . 2.300 2.287 2.228 2.326 0.026 1 0 "[ . 1]" 2
22 1 28 ASN O 1 32 TRP N 2.900 2.600 3.200 3.222 3.167 3.256 0.056 2 0 "[ . 1]" 2
23 1 9 VAL O 1 43 GLY H 2.000 . 2.300 1.960 1.711 2.241 . 0 0 "[ . 1]" 2
24 1 9 VAL O 1 43 GLY N 2.900 2.600 3.200 2.877 2.659 3.153 . 0 0 "[ . 1]" 2
25 1 7 TYR O 1 46 LEU H 2.000 . 2.300 1.975 1.841 2.179 . 0 0 "[ . 1]" 2
26 1 7 TYR O 1 46 LEU N 2.900 2.600 3.200 2.933 2.778 3.154 . 0 0 "[ . 1]" 2
27 1 5 THR O 1 48 VAL H 2.000 . 2.300 1.735 1.666 2.018 0.034 9 0 "[ . 1]" 2
28 1 5 THR O 1 48 VAL N 2.900 2.600 3.200 2.684 2.611 2.886 . 0 0 "[ . 1]" 2
29 1 29 LEU O 1 33 ASN HD21 1.900 . 2.100 1.715 1.697 1.767 0.003 9 0 "[ . 1]" 2
30 1 29 LEU O 1 33 ASN ND2 2.900 2.700 3.100 2.688 2.672 2.727 0.028 9 0 "[ . 1]" 2
31 1 33 ASN HD22 1 47 ILE O 1.900 . 2.100 2.025 1.876 2.123 0.023 9 0 "[ . 1]" 2
32 1 33 ASN ND2 1 47 ILE O 2.800 2.600 3.000 2.842 2.716 2.935 . 0 0 "[ . 1]" 2
stop_
save_
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