NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434349 |
2jwu   |
15537 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jwu
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 568
_Distance_constraint_stats_list.Viol_count 1023
_Distance_constraint_stats_list.Viol_total 956.437
_Distance_constraint_stats_list.Viol_max 0.393
_Distance_constraint_stats_list.Viol_rms 0.0205
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0467
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 THR 0.841 0.054 17 0 "[ . 1 . 2]"
1 3 TYR 2.533 0.144 13 0 "[ . 1 . 2]"
1 4 LYS 0.938 0.124 1 0 "[ . 1 . 2]"
1 5 LEU 1.486 0.111 15 0 "[ . 1 . 2]"
1 6 ILE 0.603 0.057 12 0 "[ . 1 . 2]"
1 7 LEU 1.680 0.116 7 0 "[ . 1 . 2]"
1 8 ASN 0.008 0.005 10 0 "[ . 1 . 2]"
1 9 LEU 0.491 0.077 20 0 "[ . 1 . 2]"
1 10 LYS 0.277 0.059 14 0 "[ . 1 . 2]"
1 11 GLN 0.695 0.119 15 0 "[ . 1 . 2]"
1 12 ALA 0.272 0.057 14 0 "[ . 1 . 2]"
1 13 LYS 0.031 0.018 16 0 "[ . 1 . 2]"
1 14 GLU 0.265 0.057 14 0 "[ . 1 . 2]"
1 15 GLU 0.098 0.032 6 0 "[ . 1 . 2]"
1 16 ALA 0.171 0.028 19 0 "[ . 1 . 2]"
1 17 ILE 1.037 0.124 1 0 "[ . 1 . 2]"
1 18 LYS 0.695 0.111 15 0 "[ . 1 . 2]"
1 19 GLU 0.711 0.054 17 0 "[ . 1 . 2]"
1 20 LEU 0.532 0.085 17 0 "[ . 1 . 2]"
1 21 VAL 1.328 0.189 17 0 "[ . 1 . 2]"
1 22 ASP 0.171 0.047 3 0 "[ . 1 . 2]"
1 23 ALA 3.421 0.145 15 0 "[ . 1 . 2]"
1 24 ALA 0.361 0.027 10 0 "[ . 1 . 2]"
1 25 THR 5.793 0.202 12 0 "[ . 1 . 2]"
1 26 ALA 9.402 0.191 13 0 "[ . 1 . 2]"
1 27 GLU 7.162 0.202 12 0 "[ . 1 . 2]"
1 28 LYS 1.561 0.091 4 0 "[ . 1 . 2]"
1 29 TYR 1.165 0.044 6 0 "[ . 1 . 2]"
1 30 PHE 7.639 0.192 18 0 "[ . 1 . 2]"
1 31 LYS 0.834 0.051 14 0 "[ . 1 . 2]"
1 32 LEU 2.399 0.393 18 0 "[ . 1 . 2]"
1 33 TYR 0.869 0.060 10 0 "[ . 1 . 2]"
1 34 ALA 0.837 0.060 10 0 "[ . 1 . 2]"
1 35 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LYS 0.158 0.041 18 0 "[ . 1 . 2]"
1 38 THR 1.428 0.099 10 0 "[ . 1 . 2]"
1 39 VAL 1.380 0.099 10 0 "[ . 1 . 2]"
1 40 GLU 0.186 0.044 6 0 "[ . 1 . 2]"
1 41 GLY 0.936 0.086 10 0 "[ . 1 . 2]"
1 42 VAL 3.880 0.213 20 0 "[ . 1 . 2]"
1 43 TRP 6.313 0.213 20 0 "[ . 1 . 2]"
1 44 THR 0.069 0.021 16 0 "[ . 1 . 2]"
1 45 TYR 0.901 0.043 12 0 "[ . 1 . 2]"
1 46 LYS 0.088 0.038 11 0 "[ . 1 . 2]"
1 47 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 GLU 0.080 0.014 19 0 "[ . 1 . 2]"
1 49 THR 0.064 0.014 19 0 "[ . 1 . 2]"
1 50 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 THR 0.116 0.038 11 0 "[ . 1 . 2]"
1 52 PHE 1.406 0.053 6 0 "[ . 1 . 2]"
1 53 THR 0.300 0.023 8 0 "[ . 1 . 2]"
1 54 VAL 2.688 0.102 13 0 "[ . 1 . 2]"
1 55 THR 4.428 0.184 11 0 "[ . 1 . 2]"
1 56 GLU 0.026 0.024 10 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 1 THR HA 1 1 THR HB 3.000 . 4.000 2.959 2.772 3.027 . 0 0 "[ . 1 . 2]" 1
2 1 1 THR HA 1 1 THR MG 3.000 . 3.000 2.188 2.045 2.469 . 0 0 "[ . 1 . 2]" 1
3 1 2 THR HA 1 2 THR HB 3.000 . 4.000 2.778 2.466 3.026 . 0 0 "[ . 1 . 2]" 1
4 1 2 THR HA 1 2 THR MG 3.000 . 4.000 2.787 2.341 3.228 . 0 0 "[ . 1 . 2]" 1
5 1 2 THR H 1 2 THR HA 2.500 . 3.000 2.889 2.835 2.947 . 0 0 "[ . 1 . 2]" 1
6 1 2 THR HA 1 19 GLU HA 2.500 . 3.000 1.950 1.895 1.988 . 0 0 "[ . 1 . 2]" 1
7 1 2 THR H 1 2 THR HB 4.000 . 5.500 2.626 2.496 3.003 . 0 0 "[ . 1 . 2]" 1
8 1 2 THR MG 1 3 TYR HA 3.000 . 4.000 3.995 3.948 4.028 0.028 4 0 "[ . 1 . 2]" 1
9 1 3 TYR HA 1 3 TYR HB3 3.000 . 4.000 2.736 2.713 2.756 . 0 0 "[ . 1 . 2]" 1
10 1 3 TYR HA 1 3 TYR HB2 3.000 . 4.000 2.944 2.931 2.959 . 0 0 "[ . 1 . 2]" 1
11 1 3 TYR HA 1 3 TYR QD 3.000 . 4.000 2.850 2.734 2.957 . 0 0 "[ . 1 . 2]" 1
12 1 3 TYR H 1 3 TYR HA 2.500 . 3.000 2.934 2.930 2.941 . 0 0 "[ . 1 . 2]" 1
13 1 3 TYR HB3 1 3 TYR QD 2.500 . 3.000 2.455 2.398 2.512 . 0 0 "[ . 1 . 2]" 1
14 1 3 TYR HB2 1 3 TYR QD 2.500 . 3.000 2.340 2.302 2.386 . 0 0 "[ . 1 . 2]" 1
15 1 3 TYR H 1 3 TYR HB3 3.000 . 4.000 3.446 3.404 3.490 . 0 0 "[ . 1 . 2]" 1
16 1 3 TYR H 1 3 TYR HB2 3.000 . 4.000 2.271 2.232 2.312 . 0 0 "[ . 1 . 2]" 1
17 1 3 TYR HB3 1 18 LYS HB2 4.000 . 5.500 3.997 3.556 4.282 . 0 0 "[ . 1 . 2]" 1
18 1 4 LYS HA 1 4 LYS HB2 2.500 . 3.000 2.740 2.451 3.018 0.018 13 0 "[ . 1 . 2]" 1
19 1 4 LYS HA 1 4 LYS QG 2.500 . 3.000 2.272 2.051 2.607 . 0 0 "[ . 1 . 2]" 1
20 1 4 LYS H 1 4 LYS HA 2.500 . 3.000 2.946 2.940 2.949 . 0 0 "[ . 1 . 2]" 1
21 1 4 LYS HA 1 17 ILE MD 3.000 . 4.000 2.230 1.896 2.852 . 0 0 "[ . 1 . 2]" 1
22 1 4 LYS HA 1 18 LYS H 3.000 . 4.000 3.025 2.845 3.202 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS HA 1 4 LYS HB3 3.000 . 4.000 2.833 2.384 3.021 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS HB2 1 4 LYS QG 2.500 . 3.000 2.305 2.131 2.519 . 0 0 "[ . 1 . 2]" 1
25 1 4 LYS H 1 4 LYS HB3 4.000 . 5.500 3.114 2.520 3.796 . 0 0 "[ . 1 . 2]" 1
26 1 4 LYS H 1 4 LYS HB2 4.000 . 4.000 2.644 2.544 2.878 . 0 0 "[ . 1 . 2]" 1
27 1 4 LYS HB2 1 17 ILE MD 2.500 . 3.000 2.390 1.888 3.124 0.124 1 0 "[ . 1 . 2]" 1
28 1 4 LYS QG 1 17 ILE MD 2.500 . 3.000 1.941 1.796 3.029 0.029 17 0 "[ . 1 . 2]" 1
29 1 5 LEU HA 1 18 LYS QG 4.500 2.300 6.000 6.023 5.821 6.111 0.111 15 0 "[ . 1 . 2]" 1
30 1 5 LEU HA 1 52 PHE HB2 4.000 . 5.500 2.938 2.643 3.119 . 0 0 "[ . 1 . 2]" 1
31 1 5 LEU HB3 1 5 LEU MD2 3.000 . 4.000 2.278 2.109 2.409 . 0 0 "[ . 1 . 2]" 1
32 1 5 LEU HB2 1 5 LEU MD2 3.000 . 4.000 2.407 2.281 2.558 . 0 0 "[ . 1 . 2]" 1
33 1 5 LEU H 1 5 LEU HB3 3.000 . 4.000 2.671 2.583 2.730 . 0 0 "[ . 1 . 2]" 1
34 1 5 LEU H 1 5 LEU HB2 3.000 . 4.000 3.303 3.210 3.371 . 0 0 "[ . 1 . 2]" 1
35 1 5 LEU HB3 1 17 ILE HA 4.000 . 5.500 4.727 4.510 4.914 . 0 0 "[ . 1 . 2]" 1
36 1 5 LEU HB3 1 30 PHE QD 4.000 . 5.500 3.329 3.223 3.461 . 0 0 "[ . 1 . 2]" 1
37 1 5 LEU HB2 1 30 PHE QD 4.500 2.800 6.000 3.038 2.882 3.166 . 0 0 "[ . 1 . 2]" 1
38 1 5 LEU HA 1 5 LEU MD2 3.000 . 4.000 3.905 3.835 3.947 . 0 0 "[ . 1 . 2]" 1
39 1 5 LEU MD2 1 7 LEU MD1 2.500 . 3.000 2.182 1.965 2.493 . 0 0 "[ . 1 . 2]" 1
40 1 5 LEU MD2 1 33 TYR HB3 2.500 . 3.000 2.959 2.669 3.027 0.027 5 0 "[ . 1 . 2]" 1
41 1 5 LEU MD2 1 33 TYR QD 3.000 . 4.000 2.287 2.032 2.469 . 0 0 "[ . 1 . 2]" 1
42 1 7 LEU H 1 7 LEU HA 2.500 . 3.000 2.939 2.934 2.943 . 0 0 "[ . 1 . 2]" 1
43 1 7 LEU HA 1 54 VAL MG1 3.000 . 4.000 2.803 2.595 2.970 . 0 0 "[ . 1 . 2]" 1
44 1 7 LEU HA 1 7 LEU HB3 3.000 . 4.000 2.497 2.420 2.530 . 0 0 "[ . 1 . 2]" 1
45 1 7 LEU HB2 1 7 LEU HG 2.500 . 3.000 2.908 2.869 2.967 . 0 0 "[ . 1 . 2]" 1
46 1 7 LEU H 1 7 LEU HB3 3.000 . 4.000 3.723 3.656 3.830 . 0 0 "[ . 1 . 2]" 1
47 1 7 LEU H 1 7 LEU HB2 3.000 . 4.000 2.553 2.441 2.749 . 0 0 "[ . 1 . 2]" 1
48 1 7 LEU HB3 1 7 LEU MD1 3.000 . 4.000 3.004 2.944 3.096 . 0 0 "[ . 1 . 2]" 1
49 1 7 LEU HB2 1 7 LEU MD1 2.500 . 3.000 2.008 1.952 2.059 . 0 0 "[ . 1 . 2]" 1
50 1 7 LEU MD1 1 33 TYR HH 3.000 . 4.000 3.566 3.354 3.997 . 0 0 "[ . 1 . 2]" 1
51 1 9 LEU HA 1 9 LEU HB3 3.000 . 4.000 2.565 2.409 2.751 . 0 0 "[ . 1 . 2]" 1
52 1 9 LEU HB2 1 9 LEU MD1 2.500 . 3.000 2.311 2.054 3.077 0.077 20 0 "[ . 1 . 2]" 1
53 1 9 LEU HB2 1 9 LEU HG 2.500 . 3.000 2.478 2.263 2.654 . 0 0 "[ . 1 . 2]" 1
54 1 9 LEU H 1 9 LEU HB3 3.000 . 4.000 3.396 2.673 3.787 . 0 0 "[ . 1 . 2]" 1
55 1 9 LEU H 1 9 LEU HB2 4.000 . 4.000 2.592 2.137 3.706 . 0 0 "[ . 1 . 2]" 1
56 1 9 LEU HB3 1 10 LYS H 4.000 . 5.500 2.488 1.993 3.873 . 0 0 "[ . 1 . 2]" 1
57 1 9 LEU HB2 1 10 LYS H 3.000 . 4.000 3.298 2.041 4.005 0.005 8 0 "[ . 1 . 2]" 1
58 1 9 LEU HA 1 9 LEU MD1 4.000 . 5.500 3.810 2.703 4.074 . 0 0 "[ . 1 . 2]" 1
59 1 9 LEU HA 1 9 LEU HG 4.500 2.800 6.000 3.112 2.767 3.722 0.033 12 0 "[ . 1 . 2]" 1
60 1 9 LEU H 1 9 LEU HG . 2.800 4.000 3.059 2.767 3.755 0.033 15 0 "[ . 1 . 2]" 1
61 1 10 LYS HA 1 10 LYS QB 2.500 . 3.000 2.482 2.318 2.539 . 0 0 "[ . 1 . 2]" 1
62 1 10 LYS HA 1 10 LYS QG 2.500 . 3.000 2.315 2.067 2.928 . 0 0 "[ . 1 . 2]" 1
63 1 10 LYS HA 1 11 GLN H 3.000 . 3.500 3.286 2.624 3.559 0.059 14 0 "[ . 1 . 2]" 1
64 1 10 LYS H 1 10 LYS QB 3.000 . 3.000 2.192 2.036 2.538 . 0 0 "[ . 1 . 2]" 1
65 1 10 LYS QE 1 10 LYS QG 3.000 . 4.000 2.162 1.960 2.596 . 0 0 "[ . 1 . 2]" 1
66 1 11 GLN HA 1 11 GLN QG 4.500 2.800 6.000 3.100 2.681 3.348 0.119 15 0 "[ . 1 . 2]" 1
67 1 11 GLN H 1 11 GLN QG 4.000 . 4.000 2.601 1.907 4.049 0.049 5 0 "[ . 1 . 2]" 1
68 1 12 ALA H 1 12 ALA HA 3.000 . 4.000 2.857 2.781 2.934 . 0 0 "[ . 1 . 2]" 1
69 1 12 ALA HA 1 13 LYS H 2.500 . 2.700 2.417 2.197 2.713 0.013 11 0 "[ . 1 . 2]" 1
70 1 8 ASN HA 1 13 LYS HA 2.500 . 3.000 2.569 2.028 2.989 . 0 0 "[ . 1 . 2]" 1
71 1 9 LEU H 1 13 LYS HA 3.000 . 4.000 2.812 2.390 3.478 . 0 0 "[ . 1 . 2]" 1
72 1 13 LYS HA 1 13 LYS QB 2.500 . 3.000 2.402 2.291 2.532 . 0 0 "[ . 1 . 2]" 1
73 1 13 LYS HA 1 13 LYS QG 2.500 . 3.000 2.390 2.127 2.618 . 0 0 "[ . 1 . 2]" 1
74 1 13 LYS H 1 13 LYS HA 2.500 . 3.000 2.934 2.902 2.957 . 0 0 "[ . 1 . 2]" 1
75 1 13 LYS QB 1 13 LYS QE 2.500 . 3.000 2.397 2.039 2.888 . 0 0 "[ . 1 . 2]" 1
76 1 13 LYS QE 1 13 LYS QG 2.500 . 3.000 2.198 1.992 2.552 . 0 0 "[ . 1 . 2]" 1
77 1 14 GLU HA 1 14 GLU QG . 2.800 4.000 2.867 2.755 3.031 0.045 6 0 "[ . 1 . 2]" 1
78 1 7 LEU MD1 1 14 GLU QB 3.000 . 4.000 3.337 2.722 3.763 . 0 0 "[ . 1 . 2]" 1
79 1 14 GLU H 1 14 GLU QB 3.000 . 4.000 2.608 2.396 2.943 . 0 0 "[ . 1 . 2]" 1
80 1 7 LEU MD1 1 15 GLU HA 3.000 . 4.000 3.793 3.488 4.014 0.014 5 0 "[ . 1 . 2]" 1
81 1 7 LEU H 1 15 GLU HA 2.500 . 3.000 2.859 2.674 3.032 0.032 6 0 "[ . 1 . 2]" 1
82 1 15 GLU HA 1 15 GLU QB 2.500 . 3.000 2.244 2.171 2.474 . 0 0 "[ . 1 . 2]" 1
83 1 15 GLU HA 1 15 GLU QG 3.000 . 4.000 3.027 2.168 3.418 . 0 0 "[ . 1 . 2]" 1
84 1 15 GLU H 1 15 GLU HA 2.500 . 3.000 2.919 2.908 2.944 . 0 0 "[ . 1 . 2]" 1
85 1 15 GLU HA 1 16 ALA MB 3.000 . 4.000 3.863 3.770 3.944 . 0 0 "[ . 1 . 2]" 1
86 1 4 LYS HA 1 17 ILE HA 2.500 . 3.000 2.223 2.093 2.411 . 0 0 "[ . 1 . 2]" 1
87 1 4 LYS QG 1 17 ILE HA 3.000 . 4.000 2.980 2.386 3.660 . 0 0 "[ . 1 . 2]" 1
88 1 5 LEU H 1 17 ILE HA 2.500 . 3.000 2.984 2.806 3.068 0.068 8 0 "[ . 1 . 2]" 1
89 1 17 ILE HA 1 17 ILE MD 2.500 . 3.000 2.529 1.959 3.011 0.011 15 0 "[ . 1 . 2]" 1
90 1 17 ILE HA 1 17 ILE QG 3.000 . 4.000 2.666 2.263 3.109 . 0 0 "[ . 1 . 2]" 1
91 1 17 ILE H 1 17 ILE HA 3.000 . 4.000 2.941 2.928 2.951 . 0 0 "[ . 1 . 2]" 1
92 1 17 ILE HA 1 30 PHE QE 3.000 . 4.000 3.823 3.592 4.035 0.035 13 0 "[ . 1 . 2]" 1
93 1 17 ILE HB 1 17 ILE MD 3.000 . 4.000 2.503 2.024 3.225 . 0 0 "[ . 1 . 2]" 1
94 1 17 ILE HB 1 17 ILE QG 2.500 . 3.000 2.402 2.179 2.542 . 0 0 "[ . 1 . 2]" 1
95 1 18 LYS HA 1 18 LYS HB3 3.000 . 4.000 2.302 2.260 2.343 . 0 0 "[ . 1 . 2]" 1
96 1 18 LYS HA 1 18 LYS QD 4.000 . 5.500 3.323 2.422 3.903 . 0 0 "[ . 1 . 2]" 1
97 1 18 LYS HA 1 18 LYS QG 4.500 2.800 6.000 3.006 2.796 3.187 0.004 19 0 "[ . 1 . 2]" 1
98 1 18 LYS HA 1 18 LYS HB2 3.000 . 4.000 2.977 2.940 3.002 . 0 0 "[ . 1 . 2]" 1
99 1 18 LYS HB3 1 18 LYS QD 3.000 . 4.000 2.155 2.038 2.854 . 0 0 "[ . 1 . 2]" 1
100 1 18 LYS HB2 1 18 LYS QD 3.000 . 4.000 3.191 2.791 3.514 . 0 0 "[ . 1 . 2]" 1
101 1 18 LYS HB3 1 18 LYS QG 2.500 . 3.000 2.475 2.382 2.525 . 0 0 "[ . 1 . 2]" 1
102 1 18 LYS HB2 1 18 LYS QG 2.500 . 3.000 2.142 2.130 2.170 . 0 0 "[ . 1 . 2]" 1
103 1 18 LYS H 1 18 LYS HB3 4.000 . 5.500 3.852 3.812 3.884 . 0 0 "[ . 1 . 2]" 1
104 1 18 LYS H 1 18 LYS HB2 4.000 . 5.500 3.017 2.858 3.191 . 0 0 "[ . 1 . 2]" 1
105 1 18 LYS HB3 1 30 PHE QD 4.000 . 5.500 5.266 5.033 5.518 0.018 19 0 "[ . 1 . 2]" 1
106 1 18 LYS HB2 1 30 PHE QD 4.000 . 5.500 4.430 4.124 4.658 . 0 0 "[ . 1 . 2]" 1
107 1 18 LYS HB3 1 30 PHE QE 4.000 . 5.500 4.422 4.312 4.601 . 0 0 "[ . 1 . 2]" 1
108 1 18 LYS HB2 1 30 PHE QE 4.000 . 4.000 3.572 3.520 3.626 . 0 0 "[ . 1 . 2]" 1
109 1 2 THR H 1 19 GLU HA 3.500 2.300 4.500 4.534 4.510 4.554 0.054 17 0 "[ . 1 . 2]" 1
110 1 3 TYR QD 1 19 GLU HA 4.000 . 5.500 4.352 3.920 4.911 . 0 0 "[ . 1 . 2]" 1
111 1 19 GLU H 1 19 GLU QB 3.000 . 4.000 2.563 2.114 3.049 . 0 0 "[ . 1 . 2]" 1
112 1 19 GLU HA 1 19 GLU QG 3.000 . 4.000 2.620 2.007 3.449 . 0 0 "[ . 1 . 2]" 1
113 1 19 GLU H 1 19 GLU QG 3.000 . 4.000 2.891 1.973 4.023 0.023 17 0 "[ . 1 . 2]" 1
114 1 20 LEU HA 1 20 LEU HB3 3.000 . 4.000 2.630 2.442 2.897 . 0 0 "[ . 1 . 2]" 1
115 1 20 LEU HB3 1 20 LEU HG 3.000 . 4.000 2.654 2.341 2.995 . 0 0 "[ . 1 . 2]" 1
116 1 20 LEU HB2 1 20 LEU HG 3.000 . 4.000 2.619 2.339 2.899 . 0 0 "[ . 1 . 2]" 1
117 1 20 LEU H 1 20 LEU HB3 4.000 . 5.500 3.733 3.436 3.865 . 0 0 "[ . 1 . 2]" 1
118 1 20 LEU H 1 20 LEU HB2 4.500 2.800 5.500 2.793 2.715 3.046 0.085 17 0 "[ . 1 . 2]" 1
119 1 20 LEU HB3 1 21 VAL H 4.000 . 5.500 1.991 1.875 2.593 . 0 0 "[ . 1 . 2]" 1
120 1 20 LEU HB2 1 21 VAL H 4.000 . 4.000 3.345 2.932 3.897 . 0 0 "[ . 1 . 2]" 1
121 1 3 TYR QE 1 22 ASP H 3.000 . 4.000 3.749 3.440 3.934 . 0 0 "[ . 1 . 2]" 1
122 1 21 VAL HA 1 21 VAL HB 3.000 . 3.000 2.654 2.445 3.019 0.019 14 0 "[ . 1 . 2]" 1
123 1 21 VAL H 1 21 VAL HB 3.000 . 4.000 3.313 2.620 3.749 . 0 0 "[ . 1 . 2]" 1
124 1 21 VAL HA 1 21 VAL MG1 3.000 . 3.000 2.372 2.104 3.189 0.189 17 0 "[ . 1 . 2]" 1
125 1 3 TYR QE 1 22 ASP HA 4.500 2.800 6.000 3.137 2.768 3.586 0.032 12 0 "[ . 1 . 2]" 1
126 1 22 ASP H 1 22 ASP HB3 4.000 . 5.500 3.247 2.763 3.614 . 0 0 "[ . 1 . 2]" 1
127 1 23 ALA HA 1 26 ALA H 2.500 . 3.000 3.054 3.036 3.068 0.068 14 0 "[ . 1 . 2]" 1
128 1 23 ALA H 1 23 ALA MB 2.500 . 3.000 2.206 2.104 2.255 . 0 0 "[ . 1 . 2]" 1
129 1 24 ALA H 1 24 ALA HA 3.000 . 4.000 2.755 2.736 2.782 . 0 0 "[ . 1 . 2]" 1
130 1 24 ALA HA 1 27 GLU H 3.000 . 4.000 3.868 3.776 3.928 . 0 0 "[ . 1 . 2]" 1
131 1 24 ALA H 1 24 ALA MB 2.500 . 3.000 2.153 2.057 2.247 . 0 0 "[ . 1 . 2]" 1
132 1 25 THR HA 1 25 THR HB 2.500 . 3.000 2.941 2.569 3.018 0.018 13 0 "[ . 1 . 2]" 1
133 1 25 THR HA 1 25 THR MG 3.000 . 4.000 2.750 2.616 3.217 . 0 0 "[ . 1 . 2]" 1
134 1 25 THR HA 1 27 GLU QB 3.500 2.300 4.500 4.664 4.633 4.702 0.202 12 0 "[ . 1 . 2]" 1
135 1 3 TYR QD 1 26 ALA HA 3.500 2.300 4.500 4.589 4.562 4.644 0.144 13 0 "[ . 1 . 2]" 1
136 1 25 THR MG 1 26 ALA HA 2.500 . 3.000 3.077 2.894 3.191 0.191 13 0 "[ . 1 . 2]" 1
137 1 26 ALA H 1 26 ALA HA 3.000 . 4.000 2.769 2.756 2.791 . 0 0 "[ . 1 . 2]" 1
138 1 26 ALA HA 1 27 GLU H 3.000 . 4.000 3.533 3.527 3.536 . 0 0 "[ . 1 . 2]" 1
139 1 26 ALA HA 1 28 LYS H 3.000 . 4.000 4.078 4.062 4.091 0.091 4 0 "[ . 1 . 2]" 1
140 1 26 ALA HA 1 29 TYR HB3 3.000 . 4.000 2.851 2.733 2.979 . 0 0 "[ . 1 . 2]" 1
141 1 26 ALA HA 1 29 TYR HB2 3.000 . 4.000 4.033 4.025 4.044 0.044 6 0 "[ . 1 . 2]" 1
142 1 3 TYR QE 1 26 ALA MB 2.500 . 3.000 2.790 2.652 2.898 . 0 0 "[ . 1 . 2]" 1
143 1 23 ALA HA 1 26 ALA MB 3.000 . 4.000 1.899 1.882 1.935 . 0 0 "[ . 1 . 2]" 1
144 1 23 ALA MB 1 26 ALA MB 2.500 . 3.000 3.117 3.090 3.145 0.145 15 0 "[ . 1 . 2]" 1
145 1 27 GLU HA 1 27 GLU QG 2.500 . 3.000 2.379 2.158 2.598 . 0 0 "[ . 1 . 2]" 1
146 1 27 GLU H 1 27 GLU HA 3.000 . 4.000 2.750 2.724 2.761 . 0 0 "[ . 1 . 2]" 1
147 1 27 GLU HA 1 52 PHE QD 4.000 . 5.500 4.728 4.280 4.927 . 0 0 "[ . 1 . 2]" 1
148 1 27 GLU HA 1 52 PHE QE 3.000 . 4.000 3.883 3.407 4.029 0.029 12 0 "[ . 1 . 2]" 1
149 1 24 ALA HA 1 27 GLU QB 2.500 . 3.000 2.981 2.905 3.021 0.021 13 0 "[ . 1 . 2]" 1
150 1 27 GLU H 1 27 GLU QB 2.500 . 3.000 2.251 2.214 2.327 . 0 0 "[ . 1 . 2]" 1
151 1 27 GLU QB 1 28 LYS H 3.000 . 4.000 2.680 2.626 2.715 . 0 0 "[ . 1 . 2]" 1
152 1 27 GLU QB 1 29 TYR H 4.000 . 5.500 4.875 4.804 4.928 . 0 0 "[ . 1 . 2]" 1
153 1 27 GLU QG 1 52 PHE QE 4.000 . 5.500 3.041 2.038 4.546 . 0 0 "[ . 1 . 2]" 1
154 1 28 LYS HA 1 28 LYS QB 2.500 . 3.000 2.476 2.343 2.539 . 0 0 "[ . 1 . 2]" 1
155 1 28 LYS HA 1 28 LYS QG 2.500 . 3.000 2.261 2.017 2.631 . 0 0 "[ . 1 . 2]" 1
156 1 28 LYS H 1 28 LYS HA 3.000 . 4.000 2.844 2.827 2.862 . 0 0 "[ . 1 . 2]" 1
157 1 28 LYS HA 1 29 TYR H 4.000 . 4.000 3.540 3.533 3.547 . 0 0 "[ . 1 . 2]" 1
158 1 28 LYS HA 1 31 LYS QG 4.000 . 5.500 5.113 4.717 5.402 . 0 0 "[ . 1 . 2]" 1
159 1 28 LYS HA 1 31 LYS H 4.000 . 5.500 4.202 3.945 4.349 . 0 0 "[ . 1 . 2]" 1
160 1 25 THR HA 1 28 LYS QB 3.000 . 4.000 2.421 2.205 2.819 . 0 0 "[ . 1 . 2]" 1
161 1 28 LYS H 1 28 LYS QB 2.500 . 3.000 2.189 2.062 2.514 . 0 0 "[ . 1 . 2]" 1
162 1 28 LYS QB 1 29 TYR H 3.000 . 4.000 2.429 2.323 2.605 . 0 0 "[ . 1 . 2]" 1
163 1 28 LYS QB 1 28 LYS QE 2.500 . 3.000 2.279 1.976 2.799 . 0 0 "[ . 1 . 2]" 1
164 1 28 LYS QE 1 28 LYS QG 2.500 . 3.000 2.274 2.032 2.814 . 0 0 "[ . 1 . 2]" 1
165 1 29 TYR HA 1 29 TYR HB3 2.500 . 3.000 3.026 3.023 3.028 0.028 9 0 "[ . 1 . 2]" 1
166 1 29 TYR HA 1 29 TYR HB2 3.000 . 4.000 2.450 2.434 2.469 . 0 0 "[ . 1 . 2]" 1
167 1 29 TYR HA 1 29 TYR QD 3.000 . 4.000 3.188 3.179 3.200 . 0 0 "[ . 1 . 2]" 1
168 1 29 TYR H 1 29 TYR HA 3.000 . 4.000 2.854 2.836 2.866 . 0 0 "[ . 1 . 2]" 1
169 1 29 TYR HA 1 30 PHE H 4.000 . 5.500 3.555 3.541 3.562 . 0 0 "[ . 1 . 2]" 1
170 1 29 TYR HA 1 32 LEU HB2 3.000 . 4.000 2.670 2.429 2.954 . 0 0 "[ . 1 . 2]" 1
171 1 29 TYR HB3 1 29 TYR QD 3.000 . 3.000 2.528 2.504 2.542 . 0 0 "[ . 1 . 2]" 1
172 1 29 TYR HB2 1 29 TYR QD 3.000 . 3.000 2.310 2.304 2.322 . 0 0 "[ . 1 . 2]" 1
173 1 29 TYR H 1 29 TYR HB3 3.000 . 4.000 2.447 2.407 2.479 . 0 0 "[ . 1 . 2]" 1
174 1 29 TYR H 1 29 TYR HB2 3.000 . 4.000 2.622 2.574 2.665 . 0 0 "[ . 1 . 2]" 1
175 1 29 TYR HB3 1 30 PHE H 3.000 . 4.000 2.144 2.047 2.221 . 0 0 "[ . 1 . 2]" 1
176 1 29 TYR HB2 1 30 PHE H 3.000 . 4.000 3.631 3.551 3.686 . 0 0 "[ . 1 . 2]" 1
177 1 30 PHE HA 1 30 PHE HB2 . 2.800 4.000 2.905 2.869 2.941 . 0 0 "[ . 1 . 2]" 1
178 1 5 LEU MD2 1 30 PHE HB3 3.000 . 4.000 2.676 2.459 2.820 . 0 0 "[ . 1 . 2]" 1
179 1 5 LEU MD2 1 30 PHE HB2 3.000 . 4.000 3.949 3.773 4.018 0.018 15 0 "[ . 1 . 2]" 1
180 1 27 GLU H 1 30 PHE HB3 4.000 . 5.500 5.625 5.605 5.643 0.143 16 0 "[ . 1 . 2]" 1
181 1 27 GLU H 1 30 PHE HB2 4.000 . 5.500 4.327 4.197 4.469 . 0 0 "[ . 1 . 2]" 1
182 1 30 PHE HB3 1 30 PHE QD 2.500 . 3.000 2.699 2.660 2.741 . 0 0 "[ . 1 . 2]" 1
183 1 30 PHE HB2 1 30 PHE QD 2.500 . 3.000 2.510 2.451 2.556 . 0 0 "[ . 1 . 2]" 1
184 1 30 PHE H 1 30 PHE HB3 3.000 . 4.000 3.407 3.338 3.465 . 0 0 "[ . 1 . 2]" 1
185 1 30 PHE H 1 30 PHE HB2 3.000 . 4.000 2.096 2.062 2.145 . 0 0 "[ . 1 . 2]" 1
186 1 30 PHE HB3 1 31 LYS HB3 4.000 . 5.500 5.383 5.302 5.489 . 0 0 "[ . 1 . 2]" 1
187 1 31 LYS HA 1 31 LYS HB3 2.500 . 3.000 3.019 3.010 3.022 0.022 17 0 "[ . 1 . 2]" 1
188 1 31 LYS HA 1 31 LYS HB2 2.500 . 3.000 2.496 2.418 2.559 . 0 0 "[ . 1 . 2]" 1
189 1 31 LYS HA 1 31 LYS QD 3.000 . 4.000 3.695 2.928 4.031 0.031 3 0 "[ . 1 . 2]" 1
190 1 31 LYS HA 1 31 LYS QG 2.500 . 3.000 2.355 2.250 2.446 . 0 0 "[ . 1 . 2]" 1
191 1 31 LYS H 1 31 LYS HA 3.000 . 4.000 2.831 2.801 2.877 . 0 0 "[ . 1 . 2]" 1
192 1 31 LYS HA 1 32 LEU H 3.000 . 4.000 3.518 3.486 3.552 . 0 0 "[ . 1 . 2]" 1
193 1 28 LYS HA 1 31 LYS HB3 3.000 . 4.000 3.414 3.034 3.613 . 0 0 "[ . 1 . 2]" 1
194 1 28 LYS HA 1 31 LYS HB2 4.000 . 5.500 4.382 4.076 4.465 . 0 0 "[ . 1 . 2]" 1
195 1 31 LYS HB3 1 31 LYS QD 3.000 . 4.000 2.446 1.951 3.227 . 0 0 "[ . 1 . 2]" 1
196 1 31 LYS HB2 1 31 LYS QD 3.000 . 4.000 2.607 1.965 3.412 . 0 0 "[ . 1 . 2]" 1
197 1 31 LYS HB3 1 31 LYS QG 2.500 . 3.000 2.352 2.131 2.527 . 0 0 "[ . 1 . 2]" 1
198 1 31 LYS H 1 31 LYS HB3 3.000 . 4.000 2.607 2.424 2.760 . 0 0 "[ . 1 . 2]" 1
199 1 31 LYS H 1 31 LYS HB2 3.000 . 4.000 2.500 2.345 2.731 . 0 0 "[ . 1 . 2]" 1
200 1 31 LYS HB3 1 43 TRP HZ2 4.500 2.800 5.000 4.986 4.801 5.051 0.051 14 0 "[ . 1 . 2]" 1
201 1 31 LYS HB2 1 43 TRP HZ2 4.500 2.300 6.000 3.996 3.755 4.333 . 0 0 "[ . 1 . 2]" 1
202 1 32 LEU HA 1 32 LEU HB3 3.000 . 4.000 2.835 2.787 2.870 . 0 0 "[ . 1 . 2]" 1
203 1 32 LEU HA 1 32 LEU MD1 2.500 . 3.000 3.025 3.005 3.078 0.078 19 0 "[ . 1 . 2]" 1
204 1 32 LEU HA 1 32 LEU HG 2.500 . 3.000 2.297 2.095 3.393 0.393 18 0 "[ . 1 . 2]" 1
205 1 32 LEU H 1 32 LEU HA 3.000 . 4.000 2.825 2.792 2.849 . 0 0 "[ . 1 . 2]" 1
206 1 32 LEU HA 1 33 TYR H 4.000 . 4.000 3.474 3.452 3.495 . 0 0 "[ . 1 . 2]" 1
207 1 32 LEU HA 1 35 ASN QB 3.000 . 4.000 2.775 2.348 3.010 . 0 0 "[ . 1 . 2]" 1
208 1 29 TYR HA 1 32 LEU HB3 3.000 . 4.000 3.691 3.500 3.912 . 0 0 "[ . 1 . 2]" 1
209 1 32 LEU HA 1 32 LEU HB2 3.000 . 4.000 2.855 2.786 2.901 . 0 0 "[ . 1 . 2]" 1
210 1 32 LEU HB3 1 32 LEU MD1 2.500 . 3.000 2.892 2.124 3.048 0.048 15 0 "[ . 1 . 2]" 1
211 1 32 LEU HB2 1 32 LEU MD1 2.500 . 3.000 2.221 2.016 3.023 0.023 19 0 "[ . 1 . 2]" 1
212 1 32 LEU HB3 1 32 LEU HG 2.500 . 3.000 2.754 2.717 2.767 . 0 0 "[ . 1 . 2]" 1
213 1 32 LEU H 1 32 LEU HB3 3.000 . 4.000 3.270 3.185 3.360 . 0 0 "[ . 1 . 2]" 1
214 1 32 LEU H 1 32 LEU HB2 3.000 . 4.000 2.061 2.049 2.078 . 0 0 "[ . 1 . 2]" 1
215 1 32 LEU HB3 1 33 TYR H 4.000 . 5.500 3.269 3.139 3.458 . 0 0 "[ . 1 . 2]" 1
216 1 32 LEU HB2 1 33 TYR H 4.000 . 5.500 3.355 3.208 3.508 . 0 0 "[ . 1 . 2]" 1
217 1 33 TYR HA 1 36 ALA MB 3.000 . 4.000 3.044 2.740 3.397 . 0 0 "[ . 1 . 2]" 1
218 1 30 PHE HA 1 33 TYR HB3 3.000 . 4.000 2.756 2.568 2.928 . 0 0 "[ . 1 . 2]" 1
219 1 30 PHE HA 1 33 TYR HB2 3.000 . 4.000 3.733 3.471 3.924 . 0 0 "[ . 1 . 2]" 1
220 1 33 TYR HA 1 33 TYR HB3 3.000 . 4.000 3.018 3.015 3.023 . 0 0 "[ . 1 . 2]" 1
221 1 33 TYR HB3 1 33 TYR QD 3.000 . 4.000 2.490 2.445 2.533 . 0 0 "[ . 1 . 2]" 1
222 1 33 TYR HB2 1 33 TYR QE 3.500 2.300 4.500 4.394 4.385 4.400 . 0 0 "[ . 1 . 2]" 1
223 1 33 TYR H 1 33 TYR HB3 3.000 . 4.000 2.301 2.281 2.329 . 0 0 "[ . 1 . 2]" 1
224 1 33 TYR H 1 33 TYR HB2 3.000 . 4.000 2.823 2.747 2.864 . 0 0 "[ . 1 . 2]" 1
225 1 33 TYR HB3 1 34 ALA H 3.000 . 4.000 2.397 2.314 2.507 . 0 0 "[ . 1 . 2]" 1
226 1 33 TYR HB2 1 34 ALA H 3.000 . 4.000 3.824 3.768 3.895 . 0 0 "[ . 1 . 2]" 1
227 1 33 TYR HB3 1 37 LYS QD 4.000 . 5.500 5.014 4.313 5.541 0.041 18 0 "[ . 1 . 2]" 1
228 1 33 TYR HB3 1 34 ALA HA 4.000 . 5.500 4.451 4.410 4.500 . 0 0 "[ . 1 . 2]" 1
229 1 33 TYR QE 1 34 ALA HA 4.500 2.800 6.000 3.573 3.489 3.755 . 0 0 "[ . 1 . 2]" 1
230 1 34 ALA H 1 34 ALA HA 3.000 . 4.000 2.796 2.771 2.828 . 0 0 "[ . 1 . 2]" 1
231 1 34 ALA HA 1 35 ASN H 4.000 . 5.500 3.477 3.443 3.518 . 0 0 "[ . 1 . 2]" 1
232 1 34 ALA HA 1 43 TRP HZ2 4.500 2.300 6.000 5.996 5.828 6.025 0.025 14 0 "[ . 1 . 2]" 1
233 1 31 LYS HA 1 34 ALA MB 3.000 . 4.000 2.824 2.631 2.974 . 0 0 "[ . 1 . 2]" 1
234 1 33 TYR QE 1 34 ALA MB 3.000 . 4.000 4.031 4.013 4.060 0.060 10 0 "[ . 1 . 2]" 1
235 1 34 ALA H 1 34 ALA MB 3.000 . 4.000 2.132 2.092 2.202 . 0 0 "[ . 1 . 2]" 1
236 1 34 ALA MB 1 35 ASN H 3.000 . 4.000 2.893 2.748 3.009 . 0 0 "[ . 1 . 2]" 1
237 1 34 ALA MB 1 43 TRP HZ2 3.500 2.800 4.000 3.004 2.793 3.074 0.007 12 0 "[ . 1 . 2]" 1
238 1 35 ASN QB 1 36 ALA HA 4.000 . 5.500 4.025 3.799 4.270 . 0 0 "[ . 1 . 2]" 1
239 1 36 ALA H 1 36 ALA HA 3.000 . 4.000 2.901 2.840 2.918 . 0 0 "[ . 1 . 2]" 1
240 1 36 ALA H 1 36 ALA MB 3.000 . 4.000 2.239 2.074 2.318 . 0 0 "[ . 1 . 2]" 1
241 1 37 LYS HA 1 37 LYS QB 2.500 . 3.000 2.466 2.302 2.538 . 0 0 "[ . 1 . 2]" 1
242 1 37 LYS HA 1 37 LYS QD 2.500 . 3.000 2.683 2.303 3.018 0.018 10 0 "[ . 1 . 2]" 1
243 1 37 LYS HA 1 37 LYS QG 2.500 . 3.000 2.393 2.108 2.815 . 0 0 "[ . 1 . 2]" 1
244 1 37 LYS QB 1 37 LYS QD 2.500 . 3.000 2.184 1.959 2.588 . 0 0 "[ . 1 . 2]" 1
245 1 37 LYS H 1 37 LYS QG 4.000 . 5.500 3.301 1.953 4.079 . 0 0 "[ . 1 . 2]" 1
246 1 9 LEU MD1 1 38 THR HA 2.500 . 3.000 2.987 2.713 3.047 0.047 10 0 "[ . 1 . 2]" 1
247 1 38 THR HA 1 38 THR MG 3.000 . 4.000 2.428 2.057 3.180 . 0 0 "[ . 1 . 2]" 1
248 1 38 THR H 1 38 THR HA 3.000 . 3.000 2.937 2.903 2.948 . 0 0 "[ . 1 . 2]" 1
249 1 39 VAL HA 1 39 VAL HB 3.000 . 4.000 2.722 2.439 3.019 . 0 0 "[ . 1 . 2]" 1
250 1 39 VAL HA 1 39 VAL MG1 3.000 . 4.000 2.415 2.042 3.202 . 0 0 "[ . 1 . 2]" 1
251 1 39 VAL H 1 39 VAL HA 3.000 . 4.000 2.911 2.802 2.949 . 0 0 "[ . 1 . 2]" 1
252 1 39 VAL H 1 39 VAL HB 3.000 . 4.000 3.231 2.596 3.914 . 0 0 "[ . 1 . 2]" 1
253 1 40 GLU HA 1 41 GLY H 3.000 . 4.000 2.167 2.135 2.348 . 0 0 "[ . 1 . 2]" 1
254 1 41 GLY H 1 41 GLY HA3 2.500 . 3.000 2.555 2.441 2.750 . 0 0 "[ . 1 . 2]" 1
255 1 41 GLY H 1 41 GLY HA2 2.500 . 3.000 2.939 2.857 2.959 . 0 0 "[ . 1 . 2]" 1
256 1 41 GLY HA3 1 54 VAL MG2 4.000 . 5.500 3.296 3.040 3.588 . 0 0 "[ . 1 . 2]" 1
257 1 41 GLY HA2 1 54 VAL MG2 3.000 . 4.000 4.043 3.934 4.086 0.086 10 0 "[ . 1 . 2]" 1
258 1 42 VAL HA 1 42 VAL HB 3.000 . 4.000 2.669 2.450 3.025 . 0 0 "[ . 1 . 2]" 1
259 1 42 VAL HA 1 42 VAL MG1 3.000 . 3.000 2.462 2.191 3.188 0.188 17 0 "[ . 1 . 2]" 1
260 1 42 VAL H 1 42 VAL HA 3.000 . 4.000 2.837 2.811 2.918 . 0 0 "[ . 1 . 2]" 1
261 1 42 VAL HA 1 43 TRP HB2 3.000 . 4.000 4.144 4.085 4.213 0.213 20 0 "[ . 1 . 2]" 1
262 1 42 VAL HA 1 43 TRP HD1 3.000 . 4.000 3.800 3.421 4.014 0.014 12 0 "[ . 1 . 2]" 1
263 1 42 VAL HA 1 43 TRP H 2.500 . 2.700 2.225 2.072 2.370 . 0 0 "[ . 1 . 2]" 1
264 1 43 TRP HA 1 43 TRP HB2 3.000 . 4.000 2.978 2.967 2.993 . 0 0 "[ . 1 . 2]" 1
265 1 43 TRP HB3 1 43 TRP HD1 3.000 . 4.000 3.831 3.784 3.871 . 0 0 "[ . 1 . 2]" 1
266 1 43 TRP HB2 1 43 TRP HD1 3.000 . 4.000 2.690 2.627 2.776 . 0 0 "[ . 1 . 2]" 1
267 1 43 TRP HB3 1 43 TRP HE3 3.000 . 4.000 2.527 2.466 2.611 . 0 0 "[ . 1 . 2]" 1
268 1 43 TRP HB2 1 43 TRP HE3 3.000 . 4.000 4.072 4.012 4.117 0.117 7 0 "[ . 1 . 2]" 1
269 1 43 TRP H 1 43 TRP HB3 3.000 . 4.000 3.581 3.456 3.731 . 0 0 "[ . 1 . 2]" 1
270 1 43 TRP H 1 43 TRP HB2 2.500 . 3.000 2.385 2.126 2.695 . 0 0 "[ . 1 . 2]" 1
271 1 44 THR HA 1 44 THR HB 2.500 . 3.000 2.852 2.492 3.021 0.021 16 0 "[ . 1 . 2]" 1
272 1 44 THR H 1 44 THR HA 3.000 . 4.000 2.897 2.875 2.948 . 0 0 "[ . 1 . 2]" 1
273 1 44 THR HA 1 45 TYR H . . 2.700 2.220 2.139 2.480 . 0 0 "[ . 1 . 2]" 1
274 1 44 THR H 1 44 THR HB 4.000 . 5.500 3.421 2.984 3.942 . 0 0 "[ . 1 . 2]" 1
275 1 44 THR HB 1 45 TYR H 3.000 . 4.000 3.622 2.721 4.016 0.016 1 0 "[ . 1 . 2]" 1
276 1 44 THR HA 1 44 THR MG 2.500 . 3.000 2.157 1.981 2.372 . 0 0 "[ . 1 . 2]" 1
277 1 45 TYR H 1 45 TYR HB2 3.000 . 4.000 2.911 2.673 3.197 . 0 0 "[ . 1 . 2]" 1
278 1 45 TYR HB2 1 52 PHE HA 3.000 . 4.000 4.019 4.000 4.043 0.043 12 0 "[ . 1 . 2]" 1
279 1 45 TYR HB2 1 52 PHE QD 6.000 3.800 7.500 3.915 3.772 4.124 0.028 10 0 "[ . 1 . 2]" 1
280 1 45 TYR HB2 1 52 PHE QE 6.000 3.800 7.500 3.831 3.769 4.227 0.031 16 0 "[ . 1 . 2]" 1
281 1 46 LYS HA 1 46 LYS QD 2.500 . 3.000 2.845 2.361 3.015 0.015 3 0 "[ . 1 . 2]" 1
282 1 46 LYS H 1 46 LYS HA 3.000 . 4.000 2.946 2.943 2.948 . 0 0 "[ . 1 . 2]" 1
283 1 46 LYS HA 1 47 ASP H 2.500 . 3.000 2.160 2.140 2.288 . 0 0 "[ . 1 . 2]" 1
284 1 46 LYS QB 1 46 LYS QD 2.500 . 3.000 2.116 1.938 2.323 . 0 0 "[ . 1 . 2]" 1
285 1 46 LYS QB 1 51 THR HB 2.500 . 3.000 2.081 1.925 2.359 . 0 0 "[ . 1 . 2]" 1
286 1 46 LYS HA 1 46 LYS QG 3.000 . 4.000 2.329 2.063 3.002 . 0 0 "[ . 1 . 2]" 1
287 1 47 ASP HA 1 47 ASP HB3 3.000 . 4.000 2.672 2.306 2.925 . 0 0 "[ . 1 . 2]" 1
288 1 47 ASP HA 1 47 ASP HB2 3.000 . 4.000 2.894 2.662 3.024 . 0 0 "[ . 1 . 2]" 1
289 1 47 ASP H 1 47 ASP HB2 3.000 . 4.000 2.405 2.073 3.567 . 0 0 "[ . 1 . 2]" 1
290 1 48 GLU HA 1 48 GLU QB 2.500 . 3.000 2.485 2.311 2.538 . 0 0 "[ . 1 . 2]" 1
291 1 48 GLU HA 1 48 GLU QG 2.500 . 3.000 2.295 2.060 2.972 . 0 0 "[ . 1 . 2]" 1
292 1 48 GLU H 1 48 GLU HA 3.000 . 4.000 2.900 2.733 2.944 . 0 0 "[ . 1 . 2]" 1
293 1 48 GLU HA 1 49 THR H . . 3.500 3.487 3.467 3.514 0.014 19 0 "[ . 1 . 2]" 1
294 1 49 THR HA 1 49 THR HB 2.500 . 3.000 2.756 2.398 3.011 0.011 11 0 "[ . 1 . 2]" 1
295 1 49 THR HA 1 49 THR MG 3.000 . 4.000 2.436 2.044 3.227 . 0 0 "[ . 1 . 2]" 1
296 1 50 LYS HA 1 50 LYS QB 2.500 . 3.000 2.455 2.414 2.493 . 0 0 "[ . 1 . 2]" 1
297 1 50 LYS HA 1 50 LYS QG 2.500 . 3.000 2.259 2.108 2.361 . 0 0 "[ . 1 . 2]" 1
298 1 50 LYS H 1 50 LYS HA 2.500 . 3.000 2.275 2.270 2.278 . 0 0 "[ . 1 . 2]" 1
299 1 50 LYS HA 1 51 THR H . . 2.700 2.352 2.297 2.428 . 0 0 "[ . 1 . 2]" 1
300 1 4 LYS HB2 1 51 THR HA 3.000 . 4.000 3.649 2.738 4.038 0.038 3 0 "[ . 1 . 2]" 1
301 1 4 LYS H 1 51 THR HA 3.000 . 4.000 2.542 2.422 2.692 . 0 0 "[ . 1 . 2]" 1
302 1 51 THR H 1 51 THR HA 3.000 . 4.000 2.929 2.915 2.946 . 0 0 "[ . 1 . 2]" 1
303 1 46 LYS QD 1 51 THR HB 3.000 . 4.000 3.847 3.440 4.038 0.038 11 0 "[ . 1 . 2]" 1
304 1 51 THR H 1 51 THR HB 3.000 . 4.000 2.842 2.742 3.235 . 0 0 "[ . 1 . 2]" 1
305 1 45 TYR HA 1 52 PHE HA 3.000 2.300 3.500 2.351 2.281 2.554 0.019 14 0 "[ . 1 . 2]" 1
306 1 45 TYR QE 1 52 PHE HA 4.000 2.800 5.000 4.391 4.115 4.467 . 0 0 "[ . 1 . 2]" 1
307 1 46 LYS H 1 52 PHE HA 4.000 2.800 5.500 3.440 3.151 3.681 . 0 0 "[ . 1 . 2]" 1
308 1 52 PHE HA 1 52 PHE HB2 2.500 . 3.000 3.006 2.976 3.022 0.022 15 0 "[ . 1 . 2]" 1
309 1 52 PHE HA 1 53 THR H 2.500 . 2.700 2.273 2.163 2.349 . 0 0 "[ . 1 . 2]" 1
310 1 30 PHE QD 1 52 PHE HB3 4.500 2.800 6.000 4.245 3.815 4.686 . 0 0 "[ . 1 . 2]" 1
311 1 30 PHE QD 1 52 PHE HB2 4.500 2.800 6.000 3.018 2.775 3.479 0.025 12 0 "[ . 1 . 2]" 1
312 1 45 TYR HA 1 52 PHE HB3 4.000 . 5.500 4.602 4.400 5.017 . 0 0 "[ . 1 . 2]" 1
313 1 52 PHE HB3 1 52 PHE QD 3.000 . 4.000 2.313 2.279 2.376 . 0 0 "[ . 1 . 2]" 1
314 1 52 PHE HB2 1 52 PHE QD 3.000 . 3.000 2.478 2.389 2.544 . 0 0 "[ . 1 . 2]" 1
315 1 52 PHE HB3 1 53 THR H 4.000 . 5.500 2.887 2.624 3.433 . 0 0 "[ . 1 . 2]" 1
316 1 52 PHE HB2 1 53 THR H 4.000 . 5.500 4.084 3.876 4.398 . 0 0 "[ . 1 . 2]" 1
317 1 6 ILE H 1 53 THR HA 2.500 . 3.000 2.767 2.503 2.996 . 0 0 "[ . 1 . 2]" 1
318 1 53 THR HA 1 53 THR HB 2.500 . 3.000 2.921 2.337 3.023 0.023 8 0 "[ . 1 . 2]" 1
319 1 53 THR H 1 53 THR HA 3.000 . 4.000 2.928 2.919 2.949 . 0 0 "[ . 1 . 2]" 1
320 1 53 THR HA 1 54 VAL H 2.500 . 2.700 2.148 2.125 2.225 . 0 0 "[ . 1 . 2]" 1
321 1 53 THR H 1 53 THR HB 3.000 . 4.000 2.934 2.630 3.506 . 0 0 "[ . 1 . 2]" 1
322 1 43 TRP HA 1 54 VAL HA 3.500 2.300 4.500 2.482 2.249 2.668 0.051 13 0 "[ . 1 . 2]" 1
323 1 43 TRP HB2 1 54 VAL HA 4.000 . 5.500 5.301 5.177 5.434 . 0 0 "[ . 1 . 2]" 1
324 1 43 TRP H 1 54 VAL HA 3.500 2.300 4.500 4.543 4.283 4.602 0.102 13 0 "[ . 1 . 2]" 1
325 1 54 VAL HA 1 54 VAL MG1 3.000 . 4.000 3.200 3.183 3.208 . 0 0 "[ . 1 . 2]" 1
326 1 54 VAL H 1 54 VAL HA 2.500 . 3.000 2.940 2.931 2.951 . 0 0 "[ . 1 . 2]" 1
327 1 54 VAL HA 1 54 VAL HB 3.000 . 4.000 2.424 2.369 2.460 . 0 0 "[ . 1 . 2]" 1
328 1 7 LEU HB3 1 55 THR HA 3.000 . 4.000 4.078 4.047 4.116 0.116 7 0 "[ . 1 . 2]" 1
329 1 8 ASN H 1 55 THR HA 4.000 . 5.500 2.224 1.997 2.446 . 0 0 "[ . 1 . 2]" 1
330 1 55 THR HA 1 55 THR HB 2.500 . 3.000 2.352 2.242 3.002 0.002 10 0 "[ . 1 . 2]" 1
331 1 55 THR H 1 55 THR HB 3.000 . 4.000 3.509 2.604 3.930 . 0 0 "[ . 1 . 2]" 1
332 1 55 THR HB 1 56 GLU H 3.000 . 4.000 3.518 2.526 4.024 0.024 10 0 "[ . 1 . 2]" 1
333 1 55 THR HA 1 55 THR MG 2.500 . 3.000 3.075 2.650 3.184 0.184 11 0 "[ . 1 . 2]" 1
334 1 3 TYR H 1 3 TYR QD 3.000 . 4.000 3.430 3.291 3.525 . 0 0 "[ . 1 . 2]" 1
335 1 3 TYR QD 1 20 LEU HB3 3.000 . 4.000 3.210 1.988 3.592 . 0 0 "[ . 1 . 2]" 1
336 1 3 TYR QD 1 26 ALA MB 4.000 . 5.500 2.760 2.682 2.824 . 0 0 "[ . 1 . 2]" 1
337 1 3 TYR QD 1 30 PHE QE 3.000 . 4.000 2.385 1.983 2.845 . 0 0 "[ . 1 . 2]" 1
338 1 3 TYR QD 1 50 LYS QB 4.000 . 5.500 2.961 2.819 3.183 . 0 0 "[ . 1 . 2]" 1
339 1 3 TYR QD 1 52 PHE QD 3.000 . 4.000 2.506 2.320 2.786 . 0 0 "[ . 1 . 2]" 1
340 1 3 TYR QE 1 50 LYS QG 3.000 . 4.000 2.865 2.622 3.169 . 0 0 "[ . 1 . 2]" 1
341 1 3 TYR QE 1 51 THR HA 4.000 . 5.500 4.909 4.896 4.919 . 0 0 "[ . 1 . 2]" 1
342 1 29 TYR H 1 29 TYR QD 4.000 . 5.500 4.170 4.152 4.180 . 0 0 "[ . 1 . 2]" 1
343 1 29 TYR QD 1 30 PHE H 3.500 2.300 4.500 2.626 2.613 2.640 . 0 0 "[ . 1 . 2]" 1
344 1 29 TYR QE 1 30 PHE H 4.000 . 5.500 4.943 4.932 4.957 . 0 0 "[ . 1 . 2]" 1
345 1 29 TYR QE 1 33 TYR HB3 3.500 2.300 4.500 4.020 4.006 4.037 . 0 0 "[ . 1 . 2]" 1
346 1 29 TYR QE 1 33 TYR HB2 4.000 . 5.500 3.265 3.052 3.403 . 0 0 "[ . 1 . 2]" 1
347 1 3 TYR QD 1 30 PHE QD 3.000 . 4.000 3.205 3.187 3.218 . 0 0 "[ . 1 . 2]" 1
348 1 26 ALA MB 1 30 PHE QD 3.000 . 4.000 2.941 2.714 2.986 . 0 0 "[ . 1 . 2]" 1
349 1 30 PHE HA 1 30 PHE QD 3.000 . 4.000 1.624 1.608 1.665 0.192 18 0 "[ . 1 . 2]" 1
350 1 30 PHE H 1 30 PHE QD 4.000 2.800 5.500 3.605 3.370 3.770 . 0 0 "[ . 1 . 2]" 1
351 1 4 LYS HB2 1 30 PHE QE 4.000 . 5.500 4.825 4.538 4.937 . 0 0 "[ . 1 . 2]" 1
352 1 5 LEU H 1 30 PHE QE 4.000 . 5.500 3.381 3.253 3.539 . 0 0 "[ . 1 . 2]" 1
353 1 18 LYS QD 1 30 PHE QE 3.000 . 4.000 3.200 3.179 3.248 . 0 0 "[ . 1 . 2]" 1
354 1 30 PHE QE 1 52 PHE QD 4.000 . 5.500 2.719 2.442 3.261 . 0 0 "[ . 1 . 2]" 1
355 1 7 LEU MD1 1 33 TYR QD 2.500 . 3.000 2.269 2.252 2.279 . 0 0 "[ . 1 . 2]" 1
356 1 33 TYR HA 1 33 TYR QD 3.000 . 4.000 3.189 3.105 3.261 . 0 0 "[ . 1 . 2]" 1
357 1 33 TYR HB2 1 33 TYR QD 3.000 . 4.000 2.322 2.299 2.345 . 0 0 "[ . 1 . 2]" 1
358 1 33 TYR H 1 33 TYR QD 3.500 2.300 4.500 4.064 4.045 4.096 . 0 0 "[ . 1 . 2]" 1
359 1 33 TYR QD 1 34 ALA H 4.000 . 5.500 2.460 2.379 2.565 . 0 0 "[ . 1 . 2]" 1
360 1 7 LEU MD1 1 33 TYR QE 3.000 . 4.000 1.855 1.786 1.927 0.014 6 0 "[ . 1 . 2]" 1
361 1 33 TYR QE 1 37 LYS QG 3.000 . 4.000 2.789 2.407 3.169 . 0 0 "[ . 1 . 2]" 1
362 1 41 GLY H 1 43 TRP HD1 4.000 . 5.500 4.166 3.281 4.968 . 0 0 "[ . 1 . 2]" 1
363 1 43 TRP H 1 43 TRP HD1 3.000 . 4.000 3.335 2.603 3.990 . 0 0 "[ . 1 . 2]" 1
364 1 31 LYS HA 1 43 TRP HZ2 4.000 2.800 5.000 2.826 2.773 3.059 0.027 12 0 "[ . 1 . 2]" 1
365 1 31 LYS QG 1 43 TRP HZ2 4.000 . 5.500 2.503 2.262 2.885 . 0 0 "[ . 1 . 2]" 1
366 1 5 LEU MD2 1 43 TRP HZ3 4.000 . 5.500 4.341 4.007 4.592 . 0 0 "[ . 1 . 2]" 1
367 1 43 TRP HZ3 1 52 PHE HB3 4.000 . 5.500 2.599 1.989 3.744 . 0 0 "[ . 1 . 2]" 1
368 1 45 TYR QE 1 47 ASP HA 4.000 . 5.500 3.023 2.568 3.636 . 0 0 "[ . 1 . 2]" 1
369 1 45 TYR QE 1 47 ASP HB3 4.000 . 5.500 4.383 3.182 4.853 . 0 0 "[ . 1 . 2]" 1
370 1 45 TYR QE 1 52 PHE QE 3.000 . 4.000 2.442 2.094 3.172 . 0 0 "[ . 1 . 2]" 1
371 1 52 PHE HA 1 52 PHE QD 4.000 . 5.500 3.067 2.970 3.114 . 0 0 "[ . 1 . 2]" 1
372 1 52 PHE H 1 52 PHE QD 4.000 . 5.500 2.675 2.313 3.333 . 0 0 "[ . 1 . 2]" 1
373 1 2 THR HA 1 3 TYR H 2.500 . 3.000 2.139 2.134 2.150 . 0 0 "[ . 1 . 2]" 1
374 1 3 TYR H 1 3 TYR QE 4.000 . 5.500 5.521 5.438 5.571 0.071 1 0 "[ . 1 . 2]" 1
375 1 3 TYR H 1 18 LYS H 4.500 2.800 6.000 3.644 3.337 3.929 . 0 0 "[ . 1 . 2]" 1
376 1 3 TYR H 1 19 GLU HA 4.000 . 5.500 2.368 1.972 2.777 . 0 0 "[ . 1 . 2]" 1
377 1 3 TYR H 1 19 GLU H 4.500 2.800 6.000 4.250 4.069 4.466 . 0 0 "[ . 1 . 2]" 1
378 1 3 TYR HB3 1 4 LYS H 4.000 . 5.500 3.315 3.155 3.440 . 0 0 "[ . 1 . 2]" 1
379 1 3 TYR HB2 1 4 LYS H 4.000 . 5.500 4.378 4.292 4.439 . 0 0 "[ . 1 . 2]" 1
380 1 4 LYS H 1 30 PHE QE 4.500 2.800 6.000 2.805 2.761 3.040 0.039 3 0 "[ . 1 . 2]" 1
381 1 4 LYS HA 1 5 LEU H 2.500 . 2.700 2.185 2.158 2.219 . 0 0 "[ . 1 . 2]" 1
382 1 4 LYS HB2 1 5 LEU H 4.000 . 5.500 4.214 3.871 4.391 . 0 0 "[ . 1 . 2]" 1
383 1 4 LYS QG 1 5 LEU H 4.000 . 5.500 3.028 2.350 4.280 . 0 0 "[ . 1 . 2]" 1
384 1 5 LEU MD2 1 6 ILE H 4.000 . 5.500 4.272 4.135 4.480 . 0 0 "[ . 1 . 2]" 1
385 1 6 ILE H 1 6 ILE HA 3.000 . 4.000 2.940 2.936 2.950 . 0 0 "[ . 1 . 2]" 1
386 1 6 ILE H 1 6 ILE QG 3.000 . 4.000 2.851 2.013 3.979 . 0 0 "[ . 1 . 2]" 1
387 1 6 ILE HA 1 7 LEU H 2.500 . 2.700 2.156 2.141 2.179 . 0 0 "[ . 1 . 2]" 1
388 1 7 LEU H 1 14 GLU H 4.000 . 5.500 3.912 3.693 4.148 . 0 0 "[ . 1 . 2]" 1
389 1 7 LEU HA 1 8 ASN H 2.500 . 2.700 2.163 2.141 2.174 . 0 0 "[ . 1 . 2]" 1
390 1 7 LEU HG 1 8 ASN H 4.000 . 5.500 4.383 4.278 4.630 . 0 0 "[ . 1 . 2]" 1
391 1 8 ASN H 1 8 ASN HA 3.000 . 4.000 2.946 2.936 2.951 . 0 0 "[ . 1 . 2]" 1
392 1 8 ASN H 1 8 ASN HB3 4.000 . 5.500 3.583 2.815 3.828 . 0 0 "[ . 1 . 2]" 1
393 1 8 ASN H 1 8 ASN HB2 3.000 . 4.000 2.613 2.309 2.802 . 0 0 "[ . 1 . 2]" 1
394 1 8 ASN H 1 54 VAL MG1 4.500 2.800 6.000 4.044 3.890 4.173 . 0 0 "[ . 1 . 2]" 1
395 1 8 ASN H 1 55 THR H 4.000 . 5.500 4.572 4.354 4.730 . 0 0 "[ . 1 . 2]" 1
396 1 6 ILE QG 1 8 ASN HD21 4.000 . 5.500 4.576 3.842 5.505 0.005 10 0 "[ . 1 . 2]" 1
397 1 6 ILE QG 1 8 ASN HD22 4.500 2.800 6.000 4.281 3.131 6.003 0.003 9 0 "[ . 1 . 2]" 1
398 1 8 ASN HA 1 9 LEU H 2.500 . 3.000 2.214 2.137 2.455 . 0 0 "[ . 1 . 2]" 1
399 1 8 ASN H 1 9 LEU H 3.000 . 4.500 4.013 3.365 4.367 . 0 0 "[ . 1 . 2]" 1
400 1 9 LEU H 1 12 ALA H 4.500 2.800 6.000 3.966 3.504 4.550 . 0 0 "[ . 1 . 2]" 1
401 1 9 LEU HA 1 10 LYS H 2.500 . 2.700 2.520 2.291 2.609 . 0 0 "[ . 1 . 2]" 1
402 1 10 LYS H 1 10 LYS QG 3.000 . 4.000 3.554 2.488 4.042 0.042 7 0 "[ . 1 . 2]" 1
403 1 10 LYS H 1 11 GLN H . . 3.500 2.674 2.323 3.414 . 0 0 "[ . 1 . 2]" 1
404 1 11 GLN H 1 12 ALA H . . 2.700 2.328 1.970 2.746 0.046 14 0 "[ . 1 . 2]" 1
405 1 11 GLN QG 1 12 ALA H 3.000 . 4.000 3.043 1.956 4.006 0.006 1 0 "[ . 1 . 2]" 1
406 1 12 ALA H 1 13 LYS H 4.000 . 4.500 4.273 3.485 4.420 . 0 0 "[ . 1 . 2]" 1
407 1 13 LYS H 1 13 LYS QB 3.000 . 4.000 2.483 2.262 2.773 . 0 0 "[ . 1 . 2]" 1
408 1 13 LYS H 1 13 LYS QG 3.000 . 4.000 3.118 2.159 4.018 0.018 16 0 "[ . 1 . 2]" 1
409 1 7 LEU MD1 1 14 GLU H 4.500 2.800 6.000 4.857 4.558 5.278 . 0 0 "[ . 1 . 2]" 1
410 1 12 ALA HA 1 14 GLU H 4.500 2.800 6.000 5.966 5.660 6.057 0.057 14 0 "[ . 1 . 2]" 1
411 1 13 LYS HA 1 14 GLU H 2.500 . 2.700 2.144 2.136 2.164 . 0 0 "[ . 1 . 2]" 1
412 1 13 LYS QB 1 14 GLU H 3.000 . 4.000 3.436 3.240 3.774 . 0 0 "[ . 1 . 2]" 1
413 1 13 LYS H 1 14 GLU H 4.000 . 5.500 4.306 4.010 4.457 . 0 0 "[ . 1 . 2]" 1
414 1 14 GLU HA 1 15 GLU H 2.500 . 2.700 2.179 2.135 2.302 . 0 0 "[ . 1 . 2]" 1
415 1 15 GLU H 1 15 GLU QB 3.000 . 4.000 3.041 2.488 3.258 . 0 0 "[ . 1 . 2]" 1
416 1 15 GLU H 1 15 GLU QG 3.000 . 4.000 2.598 2.114 3.464 . 0 0 "[ . 1 . 2]" 1
417 1 6 ILE QG 1 16 ALA H 4.000 . 5.500 5.433 5.118 5.528 0.028 19 0 "[ . 1 . 2]" 1
418 1 15 GLU HA 1 16 ALA H 2.500 . 2.700 2.240 2.170 2.385 . 0 0 "[ . 1 . 2]" 1
419 1 16 ALA H 1 16 ALA HA 3.000 . 4.500 2.900 2.892 2.931 . 0 0 "[ . 1 . 2]" 1
420 1 16 ALA H 1 16 ALA MB 3.000 . 4.000 2.698 2.523 2.761 . 0 0 "[ . 1 . 2]" 1
421 1 16 ALA H 1 17 ILE H 4.000 . 5.500 4.392 4.366 4.425 . 0 0 "[ . 1 . 2]" 1
422 1 16 ALA HA 1 17 ILE H 2.500 . 2.700 2.516 2.418 2.653 . 0 0 "[ . 1 . 2]" 1
423 1 16 ALA MB 1 17 ILE H 3.000 . 4.000 2.218 2.006 2.495 . 0 0 "[ . 1 . 2]" 1
424 1 17 ILE H 1 17 ILE MD 4.000 . 5.500 4.282 3.441 4.749 . 0 0 "[ . 1 . 2]" 1
425 1 17 ILE H 1 17 ILE QG 4.000 . 5.500 3.687 2.548 4.211 . 0 0 "[ . 1 . 2]" 1
426 1 17 ILE HA 1 18 LYS H 2.500 . 2.700 2.186 2.150 2.261 . 0 0 "[ . 1 . 2]" 1
427 1 17 ILE QG 1 18 LYS H 4.000 . 5.500 3.063 2.025 4.736 . 0 0 "[ . 1 . 2]" 1
428 1 18 LYS H 1 18 LYS QD 4.000 . 5.500 4.312 3.361 4.549 . 0 0 "[ . 1 . 2]" 1
429 1 18 LYS H 1 19 GLU H 3.000 . 4.500 4.413 4.344 4.465 . 0 0 "[ . 1 . 2]" 1
430 1 18 LYS H 1 30 PHE QE 4.500 2.800 6.000 3.437 3.205 3.902 . 0 0 "[ . 1 . 2]" 1
431 1 18 LYS HA 1 19 GLU H 2.500 . 3.000 2.365 2.180 2.516 . 0 0 "[ . 1 . 2]" 1
432 1 18 LYS HB2 1 19 GLU H 4.000 . 5.500 3.323 2.912 3.797 . 0 0 "[ . 1 . 2]" 1
433 1 2 THR HA 1 20 LEU H 3.000 . 4.000 3.068 2.621 3.456 . 0 0 "[ . 1 . 2]" 1
434 1 3 TYR QE 1 20 LEU H 4.000 . 5.500 4.900 4.552 5.398 . 0 0 "[ . 1 . 2]" 1
435 1 19 GLU QB 1 20 LEU H 4.000 . 5.500 3.160 2.657 3.658 . 0 0 "[ . 1 . 2]" 1
436 1 19 GLU H 1 20 LEU H 4.000 . 5.500 4.441 4.150 4.593 . 0 0 "[ . 1 . 2]" 1
437 1 20 LEU H 1 20 LEU HA 2.500 . 3.000 2.911 2.838 2.941 . 0 0 "[ . 1 . 2]" 1
438 1 20 LEU HA 1 21 VAL H 3.000 . 3.500 2.695 2.512 2.784 . 0 0 "[ . 1 . 2]" 1
439 1 21 VAL H 1 21 VAL MG1 3.000 . 4.000 3.052 1.919 3.906 . 0 0 "[ . 1 . 2]" 1
440 1 21 VAL H 1 22 ASP H 3.000 . 3.500 2.183 1.942 2.497 . 0 0 "[ . 1 . 2]" 1
441 1 21 VAL H 1 25 THR HB 3.000 . 4.000 4.035 3.955 4.162 0.162 12 0 "[ . 1 . 2]" 1
442 1 20 LEU HA 1 22 ASP H 4.000 . 5.500 4.744 4.359 5.240 . 0 0 "[ . 1 . 2]" 1
443 1 21 VAL HB 1 22 ASP H 4.500 2.800 6.000 3.308 2.753 3.850 0.047 3 0 "[ . 1 . 2]" 1
444 1 21 VAL MG1 1 22 ASP H 4.000 . 5.500 3.666 1.872 4.129 . 0 0 "[ . 1 . 2]" 1
445 1 22 ASP H 1 22 ASP HA 3.000 . 4.000 2.926 2.866 2.947 . 0 0 "[ . 1 . 2]" 1
446 1 22 ASP H 1 22 ASP HB2 4.000 . 5.500 2.982 2.408 3.905 . 0 0 "[ . 1 . 2]" 1
447 1 22 ASP HB3 1 23 ALA H 3.000 . 4.000 2.831 1.991 3.765 . 0 0 "[ . 1 . 2]" 1
448 1 25 THR H 1 25 THR HA 3.000 . 4.000 2.847 2.841 2.851 . 0 0 "[ . 1 . 2]" 1
449 1 25 THR H 1 25 THR HB 4.000 . 5.500 2.267 2.208 2.427 . 0 0 "[ . 1 . 2]" 1
450 1 25 THR H 1 25 THR MG 3.000 . 4.000 3.475 2.334 3.712 . 0 0 "[ . 1 . 2]" 1
451 1 25 THR H 1 26 ALA H 3.000 . 3.000 2.524 2.503 2.556 . 0 0 "[ . 1 . 2]" 1
452 1 24 ALA H 1 26 ALA H 3.000 . 4.000 4.011 3.926 4.027 0.027 10 0 "[ . 1 . 2]" 1
453 1 25 THR HA 1 26 ALA H 3.000 . 4.000 3.540 3.526 3.556 . 0 0 "[ . 1 . 2]" 1
454 1 25 THR MG 1 26 ALA H 4.000 . 5.500 2.912 1.935 3.221 . 0 0 "[ . 1 . 2]" 1
455 1 26 ALA H 1 27 GLU H 3.000 . 4.000 2.824 2.796 2.858 . 0 0 "[ . 1 . 2]" 1
456 1 26 ALA H 1 28 LYS H 4.000 . 4.000 3.948 3.916 3.990 . 0 0 "[ . 1 . 2]" 1
457 1 25 THR HA 1 27 GLU H 4.000 . 5.500 4.518 4.427 4.639 . 0 0 "[ . 1 . 2]" 1
458 1 26 ALA MB 1 27 GLU H 3.000 . 4.000 2.246 2.173 2.310 . 0 0 "[ . 1 . 2]" 1
459 1 27 GLU H 1 27 GLU QG 3.000 . 4.000 3.219 2.308 3.978 . 0 0 "[ . 1 . 2]" 1
460 1 27 GLU H 1 28 LYS H 3.000 . 4.000 2.754 2.734 2.827 . 0 0 "[ . 1 . 2]" 1
461 1 28 LYS H 1 29 TYR H 3.000 . 4.000 2.610 2.528 2.680 . 0 0 "[ . 1 . 2]" 1
462 1 29 TYR H 1 30 PHE H 3.000 . 4.000 2.712 2.653 2.769 . 0 0 "[ . 1 . 2]" 1
463 1 30 PHE H 1 31 LYS H 3.000 . 4.000 2.932 2.788 3.043 . 0 0 "[ . 1 . 2]" 1
464 1 29 TYR H 1 31 LYS H 4.000 . 5.500 4.047 3.817 4.268 . 0 0 "[ . 1 . 2]" 1
465 1 30 PHE HB2 1 31 LYS H 4.000 . 5.500 3.040 2.837 3.395 . 0 0 "[ . 1 . 2]" 1
466 1 31 LYS H 1 31 LYS QG 4.000 . 5.500 3.993 3.939 4.056 . 0 0 "[ . 1 . 2]" 1
467 1 31 LYS H 1 32 LEU H 3.000 . 4.000 2.596 2.404 2.717 . 0 0 "[ . 1 . 2]" 1
468 1 31 LYS QG 1 32 LEU H 4.500 2.800 6.000 3.979 3.578 4.338 . 0 0 "[ . 1 . 2]" 1
469 1 32 LEU H 1 32 LEU HG 3.000 . 4.000 3.998 3.883 4.024 0.024 13 0 "[ . 1 . 2]" 1
470 1 32 LEU H 1 33 TYR H 4.000 . 4.000 2.578 2.494 2.685 . 0 0 "[ . 1 . 2]" 1
471 1 30 PHE HA 1 33 TYR H 4.000 . 5.500 3.464 3.281 3.670 . 0 0 "[ . 1 . 2]" 1
472 1 32 LEU HG 1 33 TYR H 4.000 . 5.500 5.086 4.993 5.449 . 0 0 "[ . 1 . 2]" 1
473 1 33 TYR H 1 34 ALA H 3.000 . 4.000 2.598 2.516 2.675 . 0 0 "[ . 1 . 2]" 1
474 1 34 ALA H 1 43 TRP HH2 4.500 2.300 6.000 4.701 4.343 4.932 . 0 0 "[ . 1 . 2]" 1
475 1 34 ALA H 1 35 ASN H 4.000 . 5.500 2.679 2.588 2.758 . 0 0 "[ . 1 . 2]" 1
476 1 35 ASN H 1 36 ALA H 4.000 . 5.500 2.431 2.335 2.551 . 0 0 "[ . 1 . 2]" 1
477 1 35 ASN HA 1 36 ALA H 3.000 . 4.500 3.514 3.476 3.568 . 0 0 "[ . 1 . 2]" 1
478 1 36 ALA H 1 37 LYS H 3.000 . 4.000 2.480 2.249 2.629 . 0 0 "[ . 1 . 2]" 1
479 1 35 ASN H 1 37 LYS H 4.500 2.800 6.000 4.099 3.602 4.422 . 0 0 "[ . 1 . 2]" 1
480 1 37 LYS H 1 37 LYS QD 4.000 . 5.500 2.996 1.978 4.064 . 0 0 "[ . 1 . 2]" 1
481 1 37 LYS H 1 38 THR H 3.000 . 4.000 2.895 2.392 3.156 . 0 0 "[ . 1 . 2]" 1
482 1 38 THR H 1 38 THR MG 3.000 . 4.000 2.878 1.912 3.929 . 0 0 "[ . 1 . 2]" 1
483 1 39 VAL H 1 40 GLU H 4.000 . 5.500 4.474 4.313 4.574 . 0 0 "[ . 1 . 2]" 1
484 1 40 GLU H 1 40 GLU QG 4.000 . 5.500 3.146 1.972 4.094 . 0 0 "[ . 1 . 2]" 1
485 1 40 GLU QB 1 41 GLY H 4.000 . 5.500 3.519 2.994 3.941 . 0 0 "[ . 1 . 2]" 1
486 1 40 GLU H 1 41 GLY H 4.000 . 5.500 4.350 4.140 4.574 . 0 0 "[ . 1 . 2]" 1
487 1 41 GLY HA2 1 42 VAL H 4.000 . 5.500 3.134 2.976 3.438 . 0 0 "[ . 1 . 2]" 1
488 1 42 VAL H 1 55 THR MG 3.000 . 4.000 3.717 3.171 4.044 0.044 10 0 "[ . 1 . 2]" 1
489 1 42 VAL H 1 56 GLU HA 3.000 . 4.000 3.544 2.962 4.002 0.002 7 0 "[ . 1 . 2]" 1
490 1 42 VAL MG1 1 43 TRP H 3.000 . 4.000 3.324 1.903 4.018 0.018 18 0 "[ . 1 . 2]" 1
491 1 43 TRP HE1 1 54 VAL MG2 4.500 2.800 6.000 2.809 2.772 3.043 0.028 1 0 "[ . 1 . 2]" 1
492 1 43 TRP HA 1 44 THR H 2.500 . 2.700 2.216 2.143 2.277 . 0 0 "[ . 1 . 2]" 1
493 1 43 TRP HB2 1 44 THR H 4.000 . 5.500 4.196 4.048 4.527 . 0 0 "[ . 1 . 2]" 1
494 1 44 THR H 1 44 THR MG 4.000 . 5.500 3.839 3.229 4.037 . 0 0 "[ . 1 . 2]" 1
495 1 44 THR H 1 54 VAL HA 4.500 2.800 6.000 3.563 2.951 3.882 . 0 0 "[ . 1 . 2]" 1
496 1 45 TYR H 1 45 TYR HB3 4.000 . 5.500 2.593 2.465 2.836 . 0 0 "[ . 1 . 2]" 1
497 1 45 TYR HA 1 46 LYS H 2.500 . 2.700 2.270 2.227 2.319 . 0 0 "[ . 1 . 2]" 1
498 1 46 LYS H 1 46 LYS QD 4.000 . 5.500 4.109 3.109 4.790 . 0 0 "[ . 1 . 2]" 1
499 1 46 LYS QB 1 47 ASP H 3.000 . 4.000 3.461 3.137 3.935 . 0 0 "[ . 1 . 2]" 1
500 1 46 LYS QG 1 47 ASP H 4.000 . 5.500 3.900 2.638 4.755 . 0 0 "[ . 1 . 2]" 1
501 1 47 ASP H 1 47 ASP HB3 4.500 2.800 6.000 3.388 3.066 3.677 . 0 0 "[ . 1 . 2]" 1
502 1 45 TYR QE 1 48 GLU H 4.000 . 5.500 5.434 5.102 5.513 0.013 5 0 "[ . 1 . 2]" 1
503 1 47 ASP H 1 48 GLU H 3.000 . 3.500 2.859 2.698 3.217 . 0 0 "[ . 1 . 2]" 1
504 1 48 GLU H 1 48 GLU QB 3.000 . 4.000 2.262 2.051 2.588 . 0 0 "[ . 1 . 2]" 1
505 1 48 GLU H 1 48 GLU QG 4.000 . 5.500 3.526 2.384 4.060 . 0 0 "[ . 1 . 2]" 1
506 1 48 GLU QB 1 49 THR H 4.000 . 5.500 2.815 2.669 2.910 . 0 0 "[ . 1 . 2]" 1
507 1 48 GLU H 1 49 THR H 3.000 . 3.500 2.240 1.995 2.832 . 0 0 "[ . 1 . 2]" 1
508 1 49 THR H 1 49 THR HB 3.000 . 4.000 3.489 3.127 3.921 . 0 0 "[ . 1 . 2]" 1
509 1 49 THR H 1 49 THR MG 4.000 . 5.500 3.592 2.566 4.073 . 0 0 "[ . 1 . 2]" 1
510 1 49 THR H 1 50 LYS H 2.500 . 2.700 2.012 1.976 2.149 . 0 0 "[ . 1 . 2]" 1
511 1 49 THR H 1 51 THR H 4.500 2.800 6.000 3.794 3.509 3.984 . 0 0 "[ . 1 . 2]" 1
512 1 50 LYS H 1 50 LYS QB 3.000 . 4.000 3.217 3.123 3.282 . 0 0 "[ . 1 . 2]" 1
513 1 50 LYS H 1 50 LYS QG 4.000 . 5.500 3.093 2.794 3.495 . 0 0 "[ . 1 . 2]" 1
514 1 50 LYS H 1 51 THR H 3.000 . 4.000 3.200 3.051 3.293 . 0 0 "[ . 1 . 2]" 1
515 1 5 LEU HA 1 52 PHE H 4.500 2.800 6.000 2.792 2.747 2.888 0.053 6 0 "[ . 1 . 2]" 1
516 1 5 LEU HB3 1 52 PHE H 4.000 . 5.500 5.204 5.059 5.340 . 0 0 "[ . 1 . 2]" 1
517 1 52 PHE H 1 52 PHE HA 2.500 . 3.000 2.932 2.910 2.949 . 0 0 "[ . 1 . 2]" 1
518 1 52 PHE H 1 52 PHE HB3 3.500 . 5.000 3.597 3.524 3.637 . 0 0 "[ . 1 . 2]" 1
519 1 52 PHE H 1 52 PHE HB2 3.000 . 4.000 2.362 2.265 2.448 . 0 0 "[ . 1 . 2]" 1
520 1 53 THR H 1 53 THR MG 4.000 . 5.500 3.686 2.006 4.006 . 0 0 "[ . 1 . 2]" 1
521 1 6 ILE MD 1 54 VAL H 4.000 . 5.500 4.824 3.408 5.382 . 0 0 "[ . 1 . 2]" 1
522 1 6 ILE QG 1 54 VAL H 3.000 . 4.000 3.755 3.349 4.057 0.057 12 0 "[ . 1 . 2]" 1
523 1 6 ILE H 1 54 VAL H 4.000 . 5.500 3.693 3.352 3.887 . 0 0 "[ . 1 . 2]" 1
524 1 8 ASN H 1 54 VAL H 4.500 2.800 6.000 4.508 4.198 4.662 . 0 0 "[ . 1 . 2]" 1
525 1 54 VAL H 1 54 VAL MG1 3.000 . 4.000 2.173 1.985 2.365 . 0 0 "[ . 1 . 2]" 1
526 1 54 VAL H 1 55 THR H 4.000 . 5.500 4.351 4.206 4.445 . 0 0 "[ . 1 . 2]" 1
527 1 53 THR MG 1 55 THR H 4.000 . 5.500 4.842 4.362 5.508 0.008 12 0 "[ . 1 . 2]" 1
528 1 54 VAL HA 1 55 THR H 2.500 . 3.000 2.209 2.151 2.305 . 0 0 "[ . 1 . 2]" 1
529 1 55 THR MG 1 56 GLU H 4.000 . 5.500 3.770 2.169 4.425 . 0 0 "[ . 1 . 2]" 1
530 1 56 GLU H 1 56 GLU HA 2.500 . 3.000 2.901 2.792 2.945 . 0 0 "[ . 1 . 2]" 1
531 1 38 THR HA 1 39 VAL H 4.000 3.000 6.000 3.072 2.901 3.543 0.099 10 0 "[ . 1 . 2]" 1
532 1 39 VAL HA 1 40 GLU H 2.500 . 2.500 2.449 2.353 2.544 0.044 6 0 "[ . 1 . 2]" 1
533 1 20 LEU H 1 21 VAL H 4.000 . 4.500 4.360 4.307 4.412 . 0 0 "[ . 1 . 2]" 1
534 1 21 VAL HA 1 22 ASP H 3.000 . 4.000 3.540 3.484 3.584 . 0 0 "[ . 1 . 2]" 1
535 1 21 VAL H 1 21 VAL HA 3.000 . 4.000 2.938 2.912 2.951 . 0 0 "[ . 1 . 2]" 1
536 1 20 LEU HA 1 21 VAL HA 3.000 . 4.500 4.397 4.345 4.477 . 0 0 "[ . 1 . 2]" 1
537 1 49 THR HA 1 50 LYS H 2.500 . 3.500 2.881 2.800 2.986 . 0 0 "[ . 1 . 2]" 1
538 1 33 TYR HA 1 37 LYS H 3.000 . 4.000 3.356 2.866 4.009 0.009 14 0 "[ . 1 . 2]" 1
539 1 36 ALA HA 1 37 LYS H 3.000 . 4.000 3.546 3.457 3.575 . 0 0 "[ . 1 . 2]" 1
540 1 34 ALA HA 1 36 ALA H 4.000 . 5.000 4.433 4.185 4.979 . 0 0 "[ . 1 . 2]" 1
541 1 33 TYR HA 1 36 ALA H 3.000 . 4.000 3.470 3.348 3.703 . 0 0 "[ . 1 . 2]" 1
542 1 32 LEU HA 1 36 ALA H 4.000 . 5.000 4.107 3.675 4.393 . 0 0 "[ . 1 . 2]" 1
543 1 33 TYR HA 1 35 ASN H 4.000 . 5.000 4.115 3.932 4.317 . 0 0 "[ . 1 . 2]" 1
544 1 32 LEU HA 1 35 ASN H 3.000 . 4.000 3.711 3.516 3.824 . 0 0 "[ . 1 . 2]" 1
545 1 31 LYS HA 1 35 ASN H 4.000 . 5.000 4.041 3.659 4.281 . 0 0 "[ . 1 . 2]" 1
546 1 33 TYR HA 1 34 ALA H 3.000 . 4.000 3.561 3.551 3.566 . 0 0 "[ . 1 . 2]" 1
547 1 32 LEU HA 1 34 ALA H 4.000 . 5.000 4.916 4.708 5.015 0.015 20 0 "[ . 1 . 2]" 1
548 1 31 LYS HA 1 34 ALA H 3.000 . 4.000 3.530 3.350 3.639 . 0 0 "[ . 1 . 2]" 1
549 1 30 PHE HA 1 34 ALA H 4.000 . 5.000 4.147 4.013 4.282 . 0 0 "[ . 1 . 2]" 1
550 1 31 LYS HA 1 33 TYR H 4.000 . 5.000 3.992 3.896 4.141 . 0 0 "[ . 1 . 2]" 1
551 1 29 TYR HA 1 33 TYR H 4.000 . 5.000 4.486 4.194 4.651 . 0 0 "[ . 1 . 2]" 1
552 1 30 PHE HA 1 32 LEU H 4.000 . 5.000 4.369 4.151 4.668 . 0 0 "[ . 1 . 2]" 1
553 1 29 TYR HA 1 32 LEU H 3.000 . 4.000 3.531 3.350 3.660 . 0 0 "[ . 1 . 2]" 1
554 1 23 ALA H 1 25 THR H 4.000 . 5.000 4.246 4.098 4.590 . 0 0 "[ . 1 . 2]" 1
555 1 30 PHE HA 1 31 LYS H 3.000 . 4.000 3.550 3.478 3.575 . 0 0 "[ . 1 . 2]" 1
556 1 29 TYR HA 1 31 LYS H 4.000 . 5.000 4.513 4.064 4.812 . 0 0 "[ . 1 . 2]" 1
557 1 27 GLU HA 1 30 PHE H 3.000 . 4.000 4.062 4.033 4.102 0.102 12 0 "[ . 1 . 2]" 1
558 1 27 GLU HA 1 29 TYR H 4.000 . 5.000 4.656 4.577 4.760 . 0 0 "[ . 1 . 2]" 1
559 1 26 ALA HA 1 29 TYR H 3.000 . 4.000 3.361 3.304 3.416 . 0 0 "[ . 1 . 2]" 1
560 1 27 GLU HA 1 28 LYS H 3.000 . 4.000 3.513 3.508 3.521 . 0 0 "[ . 1 . 2]" 1
561 1 25 THR HA 1 28 LYS H 3.000 . 4.000 3.183 3.143 3.288 . 0 0 "[ . 1 . 2]" 1
562 1 23 ALA HA 1 27 GLU H 4.000 . 5.000 3.487 3.314 3.620 . 0 0 "[ . 1 . 2]" 1
563 1 24 ALA HA 1 26 ALA H 4.000 . 5.000 4.596 4.534 4.717 . 0 0 "[ . 1 . 2]" 1
564 1 24 ALA HA 1 25 THR H 3.000 . 4.000 3.549 3.545 3.559 . 0 0 "[ . 1 . 2]" 1
565 1 33 TYR H 1 35 ASN H 4.000 . 5.000 3.698 3.605 3.793 . 0 0 "[ . 1 . 2]" 1
566 1 27 GLU H 1 29 TYR H 4.000 . 5.000 4.402 4.347 4.496 . 0 0 "[ . 1 . 2]" 1
567 1 24 ALA H 1 25 THR H 2.500 . 3.000 2.865 2.764 2.921 . 0 0 "[ . 1 . 2]" 1
568 1 27 GLU HA 1 30 PHE HB2 4.000 . 5.000 3.102 2.871 3.344 . 0 0 "[ . 1 . 2]" 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 66
_Distance_constraint_stats_list.Viol_count 202
_Distance_constraint_stats_list.Viol_total 135.366
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0160
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0335
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LYS 0.722 0.064 16 0 "[ . 1 . 2]"
1 5 LEU 0.019 0.013 6 0 "[ . 1 . 2]"
1 6 ILE 0.506 0.052 10 0 "[ . 1 . 2]"
1 7 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ASN 1.015 0.075 18 0 "[ . 1 . 2]"
1 9 LEU 0.057 0.033 11 0 "[ . 1 . 2]"
1 12 ALA 0.057 0.033 11 0 "[ . 1 . 2]"
1 14 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 0.019 0.013 6 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASP 0.005 0.003 11 0 "[ . 1 . 2]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 1.894 0.100 3 0 "[ . 1 . 2]"
1 25 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ALA 0.005 0.003 11 0 "[ . 1 . 2]"
1 27 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 2.795 0.100 3 0 "[ . 1 . 2]"
1 29 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 PHE 0.039 0.024 16 0 "[ . 1 . 2]"
1 31 LYS 0.001 0.001 12 0 "[ . 1 . 2]"
1 32 LEU 0.994 0.058 4 0 "[ . 1 . 2]"
1 33 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ALA 0.189 0.024 16 0 "[ . 1 . 2]"
1 35 ASN 0.001 0.001 12 0 "[ . 1 . 2]"
1 36 ALA 0.093 0.019 4 0 "[ . 1 . 2]"
1 37 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 THR 0.149 0.020 4 0 "[ . 1 . 2]"
1 42 VAL 0.580 0.088 7 0 "[ . 1 . 2]"
1 44 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 LYS 0.785 0.056 8 0 "[ . 1 . 2]"
1 50 LYS 0.722 0.064 16 0 "[ . 1 . 2]"
1 51 THR 0.785 0.056 8 0 "[ . 1 . 2]"
1 52 PHE 0.087 0.017 17 0 "[ . 1 . 2]"
1 53 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 VAL 1.283 0.075 18 0 "[ . 1 . 2]"
1 55 THR 0.580 0.088 7 0 "[ . 1 . 2]"
1 56 GLU 0.151 0.040 15 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 23 ALA O 1 27 GLU H 1.800 . 2.500 1.607 1.570 1.649 . 0 0 "[ . 1 . 2]" 2
2 1 23 ALA O 1 27 GLU N 2.800 2.300 3.200 2.578 2.544 2.619 . 0 0 "[ . 1 . 2]" 2
3 1 24 ALA O 1 28 LYS H 1.800 . 2.500 2.503 2.491 2.513 0.013 3 0 "[ . 1 . 2]" 2
4 1 24 ALA O 1 28 LYS N 2.800 2.300 3.200 3.291 3.281 3.300 0.100 3 0 "[ . 1 . 2]" 2
5 1 25 THR O 1 29 TYR H 1.800 . 2.500 1.917 1.807 2.037 . 0 0 "[ . 1 . 2]" 2
6 1 25 THR O 1 29 TYR N 2.800 2.300 3.200 2.859 2.750 2.973 . 0 0 "[ . 1 . 2]" 2
7 1 26 ALA O 1 30 PHE H 1.800 . 2.500 1.638 1.578 1.692 . 0 0 "[ . 1 . 2]" 2
8 1 26 ALA O 1 30 PHE N 2.800 2.300 3.200 2.476 2.428 2.508 . 0 0 "[ . 1 . 2]" 2
9 1 27 GLU O 1 31 LYS H 1.800 . 2.500 2.193 2.065 2.436 . 0 0 "[ . 1 . 2]" 2
10 1 27 GLU O 1 31 LYS N 2.800 2.300 3.200 3.004 2.898 3.149 . 0 0 "[ . 1 . 2]" 2
11 1 28 LYS O 1 32 LEU H 1.800 . 2.500 2.428 2.351 2.497 . 0 0 "[ . 1 . 2]" 2
12 1 28 LYS O 1 32 LEU N 2.800 2.300 3.200 3.245 3.231 3.258 0.058 4 0 "[ . 1 . 2]" 2
13 1 29 TYR O 1 33 TYR H 1.800 . 2.500 2.157 1.958 2.309 . 0 0 "[ . 1 . 2]" 2
14 1 29 TYR O 1 33 TYR N 2.800 2.300 3.200 2.949 2.826 3.109 . 0 0 "[ . 1 . 2]" 2
15 1 30 PHE O 1 34 ALA H 1.800 . 2.500 2.096 1.975 2.250 . 0 0 "[ . 1 . 2]" 2
16 1 30 PHE O 1 34 ALA N 2.800 2.300 3.200 3.071 2.948 3.224 0.024 16 0 "[ . 1 . 2]" 2
17 1 31 LYS O 1 35 ASN H 1.800 . 2.500 2.153 1.758 2.489 . 0 0 "[ . 1 . 2]" 2
18 1 31 LYS O 1 35 ASN N 2.800 2.300 3.200 2.967 2.635 3.201 0.001 12 0 "[ . 1 . 2]" 2
19 1 32 LEU O 1 36 ALA H 1.800 . 2.500 2.353 2.129 2.504 0.004 20 0 "[ . 1 . 2]" 2
20 1 32 LEU O 1 36 ALA N 2.800 2.300 3.200 3.156 3.013 3.219 0.019 4 0 "[ . 1 . 2]" 2
21 1 33 TYR O 1 37 LYS H 1.800 . 2.500 1.759 1.637 2.031 . 0 0 "[ . 1 . 2]" 2
22 1 33 TYR O 1 37 LYS N 2.800 2.300 3.200 2.616 2.539 2.729 . 0 0 "[ . 1 . 2]" 2
23 1 7 LEU O 1 14 GLU H 1.800 . 2.500 2.126 1.781 2.497 . 0 0 "[ . 1 . 2]" 2
24 1 7 LEU O 1 14 GLU N 2.800 2.300 3.200 2.946 2.641 3.193 . 0 0 "[ . 1 . 2]" 2
25 1 7 LEU H 1 14 GLU O 1.800 . 2.500 1.844 1.675 2.016 . 0 0 "[ . 1 . 2]" 2
26 1 7 LEU N 1 14 GLU O 2.800 2.300 3.200 2.744 2.592 2.922 . 0 0 "[ . 1 . 2]" 2
27 1 5 LEU O 1 16 ALA H 1.800 . 2.500 2.073 1.888 2.402 . 0 0 "[ . 1 . 2]" 2
28 1 5 LEU O 1 16 ALA N 2.800 2.300 3.200 3.025 2.815 3.213 0.013 6 0 "[ . 1 . 2]" 2
29 1 5 LEU H 1 16 ALA O 1.800 . 2.500 2.124 1.911 2.253 . 0 0 "[ . 1 . 2]" 2
30 1 5 LEU N 1 16 ALA O 2.800 2.300 3.200 3.083 2.866 3.203 0.003 10 0 "[ . 1 . 2]" 2
31 1 3 TYR O 1 18 LYS H 1.800 . 2.500 1.688 1.626 1.859 . 0 0 "[ . 1 . 2]" 2
32 1 3 TYR O 1 18 LYS N 2.800 2.300 3.200 2.611 2.556 2.742 . 0 0 "[ . 1 . 2]" 2
33 1 3 TYR H 1 18 LYS O 1.800 . 2.500 1.798 1.696 1.909 . 0 0 "[ . 1 . 2]" 2
34 1 3 TYR N 1 18 LYS O 2.800 2.300 3.200 2.572 2.532 2.663 . 0 0 "[ . 1 . 2]" 2
35 1 1 THR O 1 20 LEU H 1.800 . 2.500 1.997 1.655 2.368 . 0 0 "[ . 1 . 2]" 2
36 1 1 THR O 1 20 LEU N 2.800 2.300 3.200 2.858 2.595 3.077 . 0 0 "[ . 1 . 2]" 2
37 1 1 THR N 1 20 LEU O 2.800 2.300 3.200 2.707 2.572 3.050 . 0 0 "[ . 1 . 2]" 2
38 1 8 ASN H 1 54 VAL O 1.800 . 2.500 2.363 2.170 2.409 . 0 0 "[ . 1 . 2]" 2
39 1 8 ASN N 1 54 VAL O 2.800 2.300 3.200 3.235 3.044 3.275 0.075 18 0 "[ . 1 . 2]" 2
40 1 8 ASN O 1 56 GLU H 1.800 . 2.500 2.252 1.970 2.518 0.018 16 0 "[ . 1 . 2]" 2
41 1 8 ASN O 1 56 GLU N 2.800 2.300 3.200 3.141 2.922 3.240 0.040 15 0 "[ . 1 . 2]" 2
42 1 6 ILE O 1 54 VAL H 1.800 . 2.500 2.215 1.882 2.502 0.002 9 0 "[ . 1 . 2]" 2
43 1 6 ILE O 1 54 VAL N 2.800 2.300 3.200 3.125 2.855 3.252 0.052 10 0 "[ . 1 . 2]" 2
44 1 6 ILE H 1 52 PHE O 1.800 . 2.500 2.254 1.961 2.465 . 0 0 "[ . 1 . 2]" 2
45 1 6 ILE N 1 52 PHE O 2.800 2.300 3.200 3.129 2.899 3.217 0.017 17 0 "[ . 1 . 2]" 2
46 1 4 LYS O 1 52 PHE H 1.800 . 2.500 1.754 1.614 1.919 . 0 0 "[ . 1 . 2]" 2
47 1 4 LYS O 1 52 PHE N 2.800 2.300 3.200 2.666 2.584 2.837 . 0 0 "[ . 1 . 2]" 2
48 1 4 LYS H 1 50 LYS O 1.800 . 2.500 2.270 2.252 2.292 . 0 0 "[ . 1 . 2]" 2
49 1 4 LYS N 1 50 LYS O 2.800 2.300 3.200 3.236 3.218 3.264 0.064 16 0 "[ . 1 . 2]" 2
50 1 46 LYS O 1 51 THR H 1.800 . 2.500 2.298 2.276 2.360 . 0 0 "[ . 1 . 2]" 2
51 1 46 LYS O 1 51 THR N 2.800 2.300 3.200 3.231 3.116 3.256 0.056 8 0 "[ . 1 . 2]" 2
52 1 46 LYS H 1 51 THR O 1.800 . 2.500 1.884 1.729 2.142 . 0 0 "[ . 1 . 2]" 2
53 1 46 LYS N 1 51 THR O 2.800 2.300 3.200 2.696 2.615 2.812 . 0 0 "[ . 1 . 2]" 2
54 1 44 THR O 1 53 THR H 1.800 . 2.500 1.925 1.652 2.155 . 0 0 "[ . 1 . 2]" 2
55 1 44 THR O 1 53 THR N 2.800 2.300 3.200 2.681 2.571 2.981 . 0 0 "[ . 1 . 2]" 2
56 1 44 THR H 1 53 THR O 1.800 . 2.500 1.937 1.584 2.320 . 0 0 "[ . 1 . 2]" 2
57 1 44 THR N 1 53 THR O 2.800 2.300 3.200 2.584 2.462 2.902 . 0 0 "[ . 1 . 2]" 2
58 1 42 VAL O 1 55 THR H 1.800 . 2.500 2.336 1.855 2.518 0.018 11 0 "[ . 1 . 2]" 2
59 1 42 VAL O 1 55 THR N 2.800 2.300 3.200 3.168 2.760 3.288 0.088 7 0 "[ . 1 . 2]" 2
60 1 42 VAL H 1 55 THR O 1.800 . 2.500 2.029 1.709 2.498 . 0 0 "[ . 1 . 2]" 2
61 1 42 VAL N 1 55 THR O 2.800 2.300 3.200 2.776 2.560 3.095 . 0 0 "[ . 1 . 2]" 2
62 1 34 ALA O 1 38 THR H 1.800 . 2.800 2.782 2.637 2.820 0.020 4 0 "[ . 1 . 2]" 2
63 1 34 ALA O 1 38 THR N 2.800 2.300 3.500 3.402 3.151 3.512 0.012 20 0 "[ . 1 . 2]" 2
64 1 22 ASP O 1 26 ALA H 1.800 . 2.500 2.230 2.005 2.393 . 0 0 "[ . 1 . 2]" 2
65 1 22 ASP O 1 26 ALA N 2.800 2.300 3.200 3.092 2.868 3.203 0.003 11 0 "[ . 1 . 2]" 2
66 1 9 LEU N 1 12 ALA O 2.800 2.300 3.300 3.157 2.746 3.333 0.033 11 0 "[ . 1 . 2]" 2
stop_
save_
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