NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
437579 |
2k3c   |
15747 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k3c
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 476
_Distance_constraint_stats_list.Viol_count 1729
_Distance_constraint_stats_list.Viol_total 3303.242
_Distance_constraint_stats_list.Viol_max 0.393
_Distance_constraint_stats_list.Viol_rms 0.0215
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0478
_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 2 LYS 3.238 0.272 27 0 "[ . 1 . 2 . 3 . 4]"
1 3 SER 2.965 0.272 27 0 "[ . 1 . 2 . 3 . 4]"
1 4 TYR 12.036 0.393 20 0 "[ . 1 . 2 . 3 . 4]"
1 5 MET 1.713 0.097 31 0 "[ . 1 . 2 . 3 . 4]"
1 6 ALA 2.764 0.143 20 0 "[ . 1 . 2 . 3 . 4]"
1 7 TYR 13.086 0.393 20 0 "[ . 1 . 2 . 3 . 4]"
1 8 LEU 6.010 0.194 34 0 "[ . 1 . 2 . 3 . 4]"
1 9 SER 0.699 0.052 10 0 "[ . 1 . 2 . 3 . 4]"
1 10 ALA 2.247 0.081 32 0 "[ . 1 . 2 . 3 . 4]"
1 11 GLU 4.196 0.129 18 0 "[ . 1 . 2 . 3 . 4]"
1 12 LEU 6.108 0.194 36 0 "[ . 1 . 2 . 3 . 4]"
1 13 PHE 10.048 0.194 36 0 "[ . 1 . 2 . 3 . 4]"
1 14 HIS 6.949 0.151 29 0 "[ . 1 . 2 . 3 . 4]"
1 15 LEU 8.545 0.377 32 0 "[ . 1 . 2 . 3 . 4]"
1 16 SER 2.971 0.151 29 0 "[ . 1 . 2 . 3 . 4]"
1 17 GLY 6.187 0.241 17 0 "[ . 1 . 2 . 3 . 4]"
1 18 ILE 3.302 0.091 17 0 "[ . 1 . 2 . 3 . 4]"
1 19 MET 13.763 0.377 32 0 "[ . 1 . 2 . 3 . 4]"
1 20 ALA 5.695 0.213 14 0 "[ . 1 . 2 . 3 . 4]"
1 21 LEU 4.766 0.185 9 0 "[ . 1 . 2 . 3 . 4]"
1 22 ILE 8.269 0.241 17 0 "[ . 1 . 2 . 3 . 4]"
1 23 ALA 6.770 0.213 14 0 "[ . 1 . 2 . 3 . 4]"
1 24 SER 0.548 0.047 29 0 "[ . 1 . 2 . 3 . 4]"
1 25 GLY 2.253 0.114 38 0 "[ . 1 . 2 . 3 . 4]"
1 26 VAL 5.578 0.121 31 0 "[ . 1 . 2 . 3 . 4]"
1 27 VAL 3.073 0.183 7 0 "[ . 1 . 2 . 3 . 4]"
1 28 MET 3.332 0.183 7 0 "[ . 1 . 2 . 3 . 4]"
1 29 ARG 6.200 0.191 25 0 "[ . 1 . 2 . 3 . 4]"
1 30 PRO 4.933 0.191 25 0 "[ . 1 . 2 . 3 . 4]"
1 31 LYS 1.376 0.227 30 0 "[ . 1 . 2 . 3 . 4]"
1 32 LYS 0.075 0.055 37 0 "[ . 1 . 2 . 3 . 4]"
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 2 LYS HA 1 2 LYS QG 3.900 . 4.000 3.481 3.346 3.510 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 2 LYS QB 1 2 LYS QE 2.900 . 4.000 3.582 2.067 3.870 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 2 LYS H 1 2 LYS QB 3.400 . 5.000 3.261 3.032 3.490 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 2 LYS H 1 2 LYS QD 2.900 . 4.000 2.192 1.858 4.062 0.062 27 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 2 LYS H 1 2 LYS QE 2.900 . 4.000 3.821 2.300 4.082 0.082 28 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 2 LYS H 1 2 LYS QG 2.900 . 4.000 3.374 2.369 3.597 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 4 TYR HA 1 4 TYR QD 3.400 . 5.000 3.528 3.508 3.576 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 4 TYR HA 1 4 TYR QE 3.900 . 6.000 5.495 5.426 5.545 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 4 TYR QB 1 4 TYR QE 3.900 . 4.000 3.991 3.980 3.997 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 4 TYR H 1 4 TYR QD 3.400 . 5.000 2.291 2.156 2.775 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 4 TYR H 1 4 TYR QE 2.900 . 4.000 3.966 3.782 4.062 0.062 20 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 5 MET HA 1 5 MET QG 2.900 . 4.000 3.336 3.285 3.412 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 5 MET H 1 5 MET QG 3.400 . 5.000 2.149 1.819 2.388 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 7 TYR HA 1 7 TYR QD 3.400 . 5.000 3.523 3.489 3.559 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 7 TYR HA 1 7 TYR QE 3.900 . 6.000 5.459 5.442 5.507 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 7 TYR QB 1 7 TYR QE 3.900 . 4.000 3.960 3.958 3.989 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 7 TYR H 1 7 TYR QD 3.400 . 4.000 2.536 1.931 2.659 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 7 TYR H 1 7 TYR QE 3.400 . 5.000 4.577 4.296 4.658 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 8 LEU HA 1 8 LEU HG 3.900 . 5.000 3.577 3.546 3.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 8 LEU H 1 8 LEU HA . . 2.800 2.818 2.780 2.828 0.028 17 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 8 LEU H 1 8 LEU QD 3.900 . 6.000 2.831 1.761 2.985 0.039 11 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 8 LEU H 1 8 LEU HG 3.900 . 5.000 2.439 2.131 2.625 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 9 SER H 1 9 SER QB 3.400 . 4.000 2.323 2.183 2.466 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 11 GLU HA 1 11 GLU QG 3.400 . 5.000 3.285 3.276 3.299 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 11 GLU H 1 11 GLU QG 3.400 . 5.000 2.128 2.040 2.288 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 12 LEU HA 1 12 LEU QD 3.900 . 5.000 3.419 3.393 3.435 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 12 LEU HA 1 12 LEU HG 3.900 . 5.000 3.506 3.494 3.525 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 12 LEU H 1 12 LEU QD 3.900 . 4.000 2.729 2.521 2.900 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 12 LEU H 1 12 LEU HG 3.900 . 6.000 2.069 1.990 2.203 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 13 PHE HA 1 13 PHE QD 3.400 . 5.000 3.600 3.559 3.665 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 13 PHE HA 1 13 PHE QE 3.900 . 6.000 5.502 5.461 5.590 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 13 PHE QB 1 13 PHE QE 3.900 . 4.000 3.982 3.972 3.987 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 13 PHE H 1 13 PHE QD 3.400 . 5.000 1.985 1.809 2.129 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 13 PHE H 1 13 PHE QE 3.900 . 4.000 3.535 3.362 3.769 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 14 HIS HA 1 14 HIS HD2 3.400 . 5.000 4.303 4.082 4.506 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 14 HIS QB 1 14 HIS HD2 2.900 . 4.000 2.970 2.822 3.121 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 14 HIS H 1 14 HIS HD2 2.900 . 4.000 2.041 1.776 2.551 0.024 6 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 15 LEU HA 1 15 LEU QD 3.900 . 6.000 2.662 2.110 3.270 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 15 LEU HA 1 15 LEU HG 3.900 . 4.000 3.167 2.599 3.620 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 15 LEU H 1 15 LEU HA 2.900 . 4.000 2.871 2.661 2.963 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 15 LEU H 1 15 LEU QD 3.900 . 6.000 2.640 1.774 3.609 0.026 16 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 15 LEU H 1 15 LEU HG 3.400 . 5.000 2.518 1.750 3.120 0.050 17 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 16 SER H 1 16 SER HA 2.900 . 4.000 2.756 2.713 2.863 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 18 ILE HA 1 18 ILE MD 3.900 . 6.000 3.198 2.059 3.783 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 18 ILE HA 1 18 ILE QG 3.400 . 5.000 2.540 2.234 3.120 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 18 ILE H 1 18 ILE HB 3.900 . 6.000 2.412 2.256 2.627 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
47 1 18 ILE H 1 18 ILE MD 3.900 . 6.000 2.984 2.717 3.441 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
48 1 18 ILE H 1 18 ILE QG 3.900 . 5.000 2.664 2.117 2.972 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
49 1 18 ILE H 1 18 ILE MG 3.900 . 6.000 3.730 3.650 3.804 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 19 MET HA 1 19 MET QG 3.400 . 5.000 3.350 3.272 3.411 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
51 1 19 MET H 1 19 MET QG 3.400 . 5.000 2.055 1.888 2.295 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
52 1 21 LEU HA 1 21 LEU QD 3.900 . 6.000 3.056 2.613 3.419 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
53 1 21 LEU HA 1 21 LEU HG 3.900 . 5.000 3.582 3.518 3.621 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
54 1 21 LEU H 1 21 LEU QD 3.400 . 4.000 2.679 2.277 3.055 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
55 1 21 LEU H 1 21 LEU HG 3.400 . 5.000 1.907 1.805 2.004 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
56 1 22 ILE HA 1 22 ILE MD 3.900 . 6.000 3.061 2.074 3.706 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
57 1 22 ILE HA 1 22 ILE QG 3.400 . 5.000 2.313 2.155 2.580 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
58 1 22 ILE H 1 22 ILE HB 3.900 . 6.000 2.229 2.171 2.294 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
59 1 22 ILE H 1 22 ILE MD 2.900 . 4.000 3.861 3.822 3.928 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
60 1 22 ILE H 1 22 ILE QG 3.900 . 5.000 2.890 2.712 3.028 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
61 1 22 ILE H 1 22 ILE MG 3.900 . 6.000 3.642 3.586 3.701 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
62 1 26 VAL H 1 26 VAL HA . . 2.800 2.855 2.668 2.912 0.112 26 0 "[ . 1 . 2 . 3 . 4]" 1
63 1 26 VAL H 1 26 VAL HB 3.900 . 6.000 3.184 2.683 3.405 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
64 1 26 VAL H 1 26 VAL QG 3.900 . 6.000 2.770 2.496 3.404 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
65 1 27 VAL H 1 27 VAL HB 3.900 . 6.000 2.986 2.319 3.490 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
66 1 27 VAL H 1 27 VAL QG 3.900 . 6.000 2.350 1.816 3.197 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
67 1 28 MET HA 1 28 MET QG 2.900 . 4.000 2.592 2.209 3.385 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
68 1 28 MET H 1 28 MET HA 2.900 . 4.000 2.705 2.296 2.960 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
69 1 28 MET H 1 28 MET QG 3.900 . 5.000 2.593 1.850 3.899 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
70 1 29 ARG HA 1 29 ARG QD 3.900 . 4.000 3.137 2.323 4.051 0.051 2 0 "[ . 1 . 2 . 3 . 4]" 1
71 1 29 ARG HA 1 29 ARG QG 2.900 . 4.000 2.488 2.169 3.313 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
72 1 29 ARG QB 1 29 ARG HE 2.900 . 4.000 3.562 2.011 4.120 0.120 31 0 "[ . 1 . 2 . 3 . 4]" 1
73 1 29 ARG H 1 29 ARG QD 3.400 . 5.000 4.408 2.201 5.001 0.001 1 0 "[ . 1 . 2 . 3 . 4]" 1
74 1 29 ARG HE 1 29 ARG QG 2.900 . 4.000 2.474 2.104 3.136 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
75 1 29 ARG H 1 29 ARG QG 3.400 . 5.000 3.505 1.926 4.337 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
76 1 30 PRO HA 1 30 PRO QD 3.400 . 4.000 3.414 3.294 3.521 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
77 1 30 PRO QB 1 30 PRO QD 2.900 . 4.000 2.851 2.755 2.945 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
78 1 31 LYS HA 1 31 LYS QD 2.900 . 4.000 3.938 3.604 4.227 0.227 30 0 "[ . 1 . 2 . 3 . 4]" 1
79 1 31 LYS HA 1 31 LYS QG 2.900 . 4.000 2.513 2.228 3.300 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
80 1 31 LYS H 1 31 LYS QD 3.400 . 5.000 4.339 2.807 4.743 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
81 1 31 LYS QE 1 31 LYS QG 2.900 . 4.000 2.263 2.101 2.500 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
82 1 31 LYS H 1 31 LYS QG . . 2.800 2.593 2.376 2.810 0.010 30 0 "[ . 1 . 2 . 3 . 4]" 1
83 1 32 LYS HA 1 32 LYS QD 2.900 . 4.000 3.604 2.140 4.000 0.000 9 0 "[ . 1 . 2 . 3 . 4]" 1
84 1 32 LYS HA 1 32 LYS QG . . 2.800 2.382 2.215 2.855 0.055 37 0 "[ . 1 . 2 . 3 . 4]" 1
85 1 32 LYS H 1 32 LYS HA 2.900 . 4.000 2.447 2.296 2.891 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
86 1 32 LYS QD 1 32 LYS QE 2.300 . 2.800 2.051 1.968 2.108 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
87 1 32 LYS QE 1 32 LYS QG 2.900 . 4.000 2.242 2.102 2.539 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
88 1 32 LYS H 1 32 LYS QG 2.300 . 2.800 2.487 1.843 2.806 0.006 32 0 "[ . 1 . 2 . 3 . 4]" 1
89 1 2 LYS HA 1 3 SER H 3.900 . 6.000 3.070 2.353 3.448 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
90 1 2 LYS QB 1 3 SER H 3.400 . 5.000 3.942 2.424 4.040 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
91 1 2 LYS QD 1 3 SER H 2.300 . 2.800 2.771 2.372 2.896 0.096 22 0 "[ . 1 . 2 . 3 . 4]" 1
92 1 2 LYS QG 1 3 SER HA 3.900 . 5.000 4.013 3.585 5.138 0.138 25 0 "[ . 1 . 2 . 3 . 4]" 1
93 1 2 LYS QG 1 3 SER H 3.900 . 4.000 3.817 2.563 3.991 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
94 1 2 LYS QG 1 3 SER QB 2.900 . 4.000 3.859 3.437 4.189 0.189 25 0 "[ . 1 . 2 . 3 . 4]" 1
95 1 2 LYS H 1 3 SER H 3.400 . 4.000 1.829 1.627 4.272 0.272 27 0 "[ . 1 . 2 . 3 . 4]" 1
96 1 2 LYS H 1 3 SER QB 2.900 . 4.000 3.615 3.285 4.003 0.003 27 0 "[ . 1 . 2 . 3 . 4]" 1
97 1 3 SER HA 1 4 TYR QB 3.900 . 6.000 4.854 4.723 5.620 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
98 1 3 SER HA 1 4 TYR QD 3.400 . 5.000 4.290 3.860 4.836 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
99 1 3 SER HA 1 4 TYR QE 3.900 . 6.000 5.001 4.663 5.540 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
100 1 3 SER HA 1 4 TYR H 3.400 . 5.000 2.548 2.216 3.561 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
101 1 3 SER QB 1 4 TYR QE 3.900 . 6.000 4.633 3.693 5.432 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
102 1 3 SER QB 1 4 TYR H 3.400 . 4.000 3.964 3.010 4.038 0.038 15 0 "[ . 1 . 2 . 3 . 4]" 1
103 1 3 SER H 1 4 TYR QB 3.400 . 5.000 4.651 4.343 5.080 0.080 27 0 "[ . 1 . 2 . 3 . 4]" 1
104 1 3 SER H 1 4 TYR QD 2.900 . 4.000 3.536 3.094 3.996 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
105 1 3 SER H 1 4 TYR H 2.900 . 4.000 3.393 2.170 4.028 0.028 38 0 "[ . 1 . 2 . 3 . 4]" 1
106 1 3 SER H 1 4 TYR HA 3.900 . 6.000 5.311 4.748 5.562 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
107 1 3 SER QB 1 4 TYR QB 3.400 . 5.000 4.469 4.125 4.949 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
108 1 4 TYR QB 1 5 MET QG 3.400 . 4.000 3.576 3.138 3.833 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
109 1 4 TYR QD 1 5 MET QB 2.900 . 4.000 4.032 3.958 4.097 0.097 31 0 "[ . 1 . 2 . 3 . 4]" 1
110 1 4 TYR QD 1 5 MET QG 2.300 . 2.800 2.437 2.307 2.539 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
111 1 4 TYR QE 1 5 MET QB 3.900 . 6.000 5.253 4.991 5.522 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
112 1 4 TYR QE 1 5 MET QG 2.900 . 4.000 3.298 2.955 3.584 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
113 1 5 MET HA 1 6 ALA H 2.900 . 4.000 3.295 3.196 3.333 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
114 1 5 MET QB 1 6 ALA MB 3.900 . 6.000 4.659 4.526 4.695 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
115 1 5 MET QG 1 6 ALA MB 2.900 . 4.000 3.255 3.037 3.720 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
116 1 5 MET QG 1 6 ALA H 2.900 . 4.000 2.718 2.559 3.044 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
117 1 5 MET H 1 6 ALA MB 3.400 . 5.000 4.233 3.982 4.303 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
118 1 5 MET H 1 6 ALA H 3.400 . 5.000 2.691 2.625 2.757 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
119 1 5 MET QG 1 6 ALA HA 3.900 . 5.000 3.835 3.475 4.537 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
120 1 6 ALA HA 1 7 TYR QD 3.900 . 6.000 5.789 4.992 5.887 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
121 1 6 ALA HA 1 7 TYR H 2.900 . 4.000 3.513 3.464 3.567 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
122 1 6 ALA MB 1 7 TYR HA 3.900 . 6.000 3.895 3.796 3.937 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
123 1 6 ALA MB 1 7 TYR QB 3.400 . 4.000 3.467 3.350 3.565 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
124 1 6 ALA MB 1 7 TYR QD 3.400 . 5.000 4.242 4.095 4.318 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
125 1 6 ALA MB 1 7 TYR QE 3.900 . 6.000 6.066 5.874 6.143 0.143 20 0 "[ . 1 . 2 . 3 . 4]" 1
126 1 6 ALA MB 1 7 TYR H 3.400 . 5.000 2.666 2.496 2.784 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
127 1 6 ALA H 1 7 TYR HA 3.400 . 5.000 4.936 4.819 4.963 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
128 1 6 ALA H 1 7 TYR QB 3.900 . 6.000 4.187 4.088 4.213 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
129 1 6 ALA H 1 7 TYR QD 2.900 . 4.000 3.779 3.015 3.913 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
130 1 6 ALA H 1 7 TYR H 3.400 . 4.000 2.223 2.121 2.255 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
131 1 7 TYR HA 1 8 LEU H 2.900 . 4.000 3.579 3.312 3.595 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
132 1 7 TYR QB 1 8 LEU QD 3.400 . 5.000 4.825 4.610 4.964 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
133 1 7 TYR QB 1 8 LEU HA 3.400 . 5.000 4.599 4.579 4.815 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
134 1 7 TYR QB 1 8 LEU QB 3.900 . 6.000 4.780 4.725 5.511 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
135 1 7 TYR QB 1 8 LEU HG 3.900 . 6.000 5.332 5.021 5.814 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
136 1 7 TYR QB 1 8 LEU H 3.900 . 6.000 3.264 3.223 3.862 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
137 1 7 TYR QD 1 8 LEU HA 2.900 . 4.000 3.290 3.246 3.558 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
138 1 7 TYR QD 1 8 LEU QB 2.900 . 4.000 3.601 3.555 3.760 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
139 1 7 TYR QD 1 8 LEU QD 2.900 . 4.000 3.554 3.127 3.780 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
140 1 7 TYR QD 1 8 LEU HG 3.400 . 5.000 4.479 4.126 4.881 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
141 1 7 TYR QD 1 8 LEU H 3.900 . 4.000 2.616 2.350 2.659 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
142 1 7 TYR QE 1 8 LEU HA 2.900 . 4.000 3.220 3.154 3.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
143 1 7 TYR QE 1 8 LEU QB 2.900 . 4.000 2.891 2.795 3.719 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
144 1 7 TYR QE 1 8 LEU QD 3.900 . 4.000 3.017 2.530 4.054 0.054 11 0 "[ . 1 . 2 . 3 . 4]" 1
145 1 7 TYR QE 1 8 LEU H 2.900 . 4.000 3.480 3.427 3.966 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
146 1 7 TYR H 1 8 LEU HA 3.400 . 5.000 5.015 4.916 5.041 0.041 35 0 "[ . 1 . 2 . 3 . 4]" 1
147 1 7 TYR H 1 8 LEU QB 3.400 . 5.000 4.527 4.400 4.769 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
148 1 7 TYR H 1 8 LEU QD 2.900 . 4.000 3.972 3.243 4.033 0.033 8 0 "[ . 1 . 2 . 3 . 4]" 1
149 1 7 TYR H 1 8 LEU HG 3.400 . 5.000 3.968 3.568 5.000 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
150 1 7 TYR H 1 8 LEU H 2.900 . 4.000 2.388 2.326 2.638 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
151 1 7 TYR QE 1 8 LEU HG 3.900 . 6.000 4.716 4.415 5.979 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
152 1 8 LEU HA 1 9 SER H 2.900 . 4.000 3.402 3.353 3.460 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
153 1 8 LEU QB 1 9 SER HA 3.900 . 5.000 4.589 4.327 4.649 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
154 1 8 LEU QB 1 9 SER H 2.900 . 4.000 3.703 3.592 3.783 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
155 1 8 LEU QD 1 9 SER H 2.900 . 4.000 3.170 2.640 3.326 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
156 1 8 LEU QD 1 9 SER HA 3.900 . 6.000 2.967 2.582 3.921 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
157 1 8 LEU HG 1 9 SER H 2.900 . 4.000 2.396 2.115 2.582 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
158 1 8 LEU H 1 9 SER HA 3.900 . 6.000 5.234 5.204 5.349 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
159 1 8 LEU H 1 9 SER H 2.900 . 4.000 2.624 2.595 2.731 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
160 1 8 LEU HG 1 9 SER HA 3.400 . 5.000 3.937 3.746 4.354 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
161 1 9 SER HA 1 10 ALA MB 3.900 . 6.000 4.807 4.788 4.858 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
162 1 9 SER QB 1 10 ALA MB 2.900 . 4.000 3.856 3.715 3.963 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
163 1 9 SER QB 1 10 ALA H 2.900 . 4.000 3.397 3.214 3.435 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
164 1 9 SER H 1 10 ALA HA 3.400 . 5.000 4.972 4.910 5.006 0.006 1 0 "[ . 1 . 2 . 3 . 4]" 1
165 1 9 SER H 1 10 ALA MB 2.900 . 4.000 3.908 3.837 3.948 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
166 1 9 SER H 1 10 ALA H 2.900 . 4.000 2.389 2.299 2.437 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
167 1 9 SER HA 1 10 ALA H 3.900 . 6.000 3.256 3.235 3.364 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
168 1 10 ALA HA 1 11 GLU H 2.900 . 4.000 3.128 2.967 3.250 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
169 1 10 ALA MB 1 11 GLU QB 3.900 . 4.000 3.841 3.701 3.926 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
170 1 10 ALA MB 1 11 GLU QG 3.900 . 4.000 3.677 3.591 3.800 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
171 1 10 ALA MB 1 11 GLU H 3.900 . 6.000 3.464 3.320 3.610 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
172 1 10 ALA H 1 11 GLU QB 3.400 . 5.000 4.264 4.224 4.324 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
173 1 10 ALA H 1 11 GLU H 3.900 . 6.000 2.253 2.073 2.658 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
174 1 10 ALA MB 1 11 GLU HA 3.400 . 5.000 4.306 4.234 4.387 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
175 1 10 ALA H 1 11 GLU HA 3.400 . 5.000 4.786 4.723 5.022 0.022 11 0 "[ . 1 . 2 . 3 . 4]" 1
176 1 11 GLU HA 1 12 LEU H 3.400 . 5.000 2.600 2.445 2.748 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
177 1 11 GLU QB 1 12 LEU HA 3.400 . 5.000 4.512 4.487 4.530 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
178 1 11 GLU QB 1 12 LEU QB 3.400 . 5.000 5.006 4.976 5.022 0.022 8 0 "[ . 1 . 2 . 3 . 4]" 1
179 1 11 GLU QB 1 12 LEU H 3.900 . 4.000 4.002 3.941 4.029 0.029 9 0 "[ . 1 . 2 . 3 . 4]" 1
180 1 11 GLU QG 1 12 LEU HA 3.400 . 5.000 4.426 4.388 4.465 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
181 1 11 GLU QG 1 12 LEU QB 2.900 . 4.000 3.939 3.885 4.005 0.005 21 0 "[ . 1 . 2 . 3 . 4]" 1
182 1 11 GLU QG 1 12 LEU H 2.900 . 4.000 3.947 3.764 4.111 0.111 21 0 "[ . 1 . 2 . 3 . 4]" 1
183 1 11 GLU H 1 12 LEU QB 3.400 . 4.000 3.740 3.537 3.876 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
184 1 11 GLU H 1 12 LEU QD 2.900 . 4.000 2.457 2.054 3.020 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
185 1 11 GLU H 1 12 LEU H 3.400 . 5.000 2.847 2.425 3.233 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
186 1 12 LEU HA 1 13 PHE QD 3.400 . 5.000 4.817 4.352 5.033 0.033 7 0 "[ . 1 . 2 . 3 . 4]" 1
187 1 12 LEU HA 1 13 PHE H 2.900 . 4.000 3.241 3.174 3.347 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
188 1 12 LEU QB 1 13 PHE QD 3.400 . 5.000 4.380 4.206 4.594 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
189 1 12 LEU QB 1 13 PHE QE 3.900 . 6.000 4.977 4.593 5.807 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
190 1 12 LEU QB 1 13 PHE H 2.900 . 4.000 3.870 3.766 3.917 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
191 1 12 LEU QD 1 13 PHE QD 3.400 . 4.000 2.507 2.187 3.181 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
192 1 12 LEU QD 1 13 PHE QE 2.900 . 4.000 2.775 2.186 4.019 0.019 33 0 "[ . 1 . 2 . 3 . 4]" 1
193 1 12 LEU QD 1 13 PHE H 2.900 . 4.000 3.571 3.309 3.689 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
194 1 12 LEU HG 1 13 PHE QB 3.900 . 4.000 3.593 3.058 3.857 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
195 1 12 LEU HG 1 13 PHE QD 2.900 . 4.000 2.848 2.293 3.105 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
196 1 12 LEU HG 1 13 PHE QE 3.400 . 5.000 3.433 3.028 4.314 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
197 1 12 LEU HG 1 13 PHE H 2.900 . 4.000 2.788 2.460 2.934 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
198 1 12 LEU H 1 13 PHE QB 3.900 . 5.000 4.281 3.895 4.486 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
199 1 12 LEU H 1 13 PHE QD 2.900 . 4.000 2.726 1.887 3.183 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
200 1 12 LEU H 1 13 PHE QE 2.900 . 4.000 3.138 2.953 3.395 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
201 1 12 LEU H 1 13 PHE H 3.400 . 5.000 1.815 1.776 1.917 0.024 34 0 "[ . 1 . 2 . 3 . 4]" 1
202 1 12 LEU HA 1 13 PHE HA 3.900 . 6.000 4.480 4.449 4.520 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
203 1 12 LEU HG 1 13 PHE HA 3.900 . 6.000 4.401 4.229 4.545 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
204 1 12 LEU HA 1 13 PHE QB 3.900 . 6.000 5.189 4.927 5.365 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
205 1 12 LEU HA 1 13 PHE QE 3.900 . 6.000 5.774 5.562 6.194 0.194 36 0 "[ . 1 . 2 . 3 . 4]" 1
206 1 13 PHE HA 1 14 HIS QB 3.900 . 6.000 5.365 5.302 5.479 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
207 1 13 PHE HA 1 14 HIS H 3.900 . 4.000 3.355 3.303 3.509 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
208 1 13 PHE QB 1 14 HIS HD2 3.900 . 6.000 5.161 4.555 5.560 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
209 1 13 PHE QB 1 14 HIS H 3.900 . 6.000 3.649 3.458 3.712 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
210 1 13 PHE QD 1 14 HIS HA 3.900 . 6.000 3.424 3.232 3.964 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
211 1 13 PHE QD 1 14 HIS QB 2.900 . 4.000 3.400 3.054 4.032 0.032 16 0 "[ . 1 . 2 . 3 . 4]" 1
212 1 13 PHE QD 1 14 HIS HD2 3.400 . 4.000 3.856 3.332 4.015 0.015 10 0 "[ . 1 . 2 . 3 . 4]" 1
213 1 13 PHE QD 1 14 HIS H 3.900 . 4.000 2.330 2.121 2.975 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
214 1 13 PHE QE 1 14 HIS HD2 3.400 . 5.000 4.863 4.381 5.013 0.013 2 0 "[ . 1 . 2 . 3 . 4]" 1
215 1 13 PHE QE 1 14 HIS H 2.900 . 4.000 3.929 3.450 4.039 0.039 34 0 "[ . 1 . 2 . 3 . 4]" 1
216 1 13 PHE H 1 14 HIS QB 2.900 . 4.000 3.698 3.580 3.816 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
217 1 13 PHE H 1 14 HIS HD2 3.400 . 5.000 2.573 1.835 2.882 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
218 1 13 PHE QE 1 14 HIS HA 3.400 . 5.000 4.837 3.953 5.131 0.131 34 0 "[ . 1 . 2 . 3 . 4]" 1
219 1 13 PHE QE 1 14 HIS QB 2.900 . 4.000 3.912 3.566 4.069 0.069 28 0 "[ . 1 . 2 . 3 . 4]" 1
220 1 14 HIS HA 1 15 LEU HA 3.900 . 6.000 4.649 4.461 4.996 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
221 1 14 HIS HA 1 15 LEU H 3.900 . 6.000 3.376 3.159 3.563 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
222 1 14 HIS QB 1 15 LEU QB 3.900 . 6.000 5.101 4.919 5.428 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
223 1 14 HIS QB 1 15 LEU QD 2.900 . 4.000 3.663 3.352 4.013 0.013 17 0 "[ . 1 . 2 . 3 . 4]" 1
224 1 14 HIS QB 1 15 LEU H 2.900 . 4.000 3.670 3.072 3.945 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
225 1 14 HIS HD2 1 15 LEU QD 2.900 . 4.000 3.157 2.204 3.963 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
226 1 14 HIS HD2 1 15 LEU H 3.400 . 5.000 3.192 2.529 4.247 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
227 1 14 HIS HE1 1 15 LEU QB 3.400 . 5.000 4.376 3.469 5.017 0.017 36 0 "[ . 1 . 2 . 3 . 4]" 1
228 1 14 HIS H 1 15 LEU HA 3.900 . 6.000 5.332 5.216 5.504 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
229 1 14 HIS H 1 15 LEU H 3.900 . 5.000 2.770 2.587 2.988 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
230 1 14 HIS H 1 15 LEU QD 3.400 . 5.000 3.659 2.236 4.734 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
231 1 14 HIS H 1 15 LEU HG 3.400 . 5.000 4.061 3.733 4.534 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
232 1 15 LEU H 1 16 SER QB 3.400 . 5.000 4.504 3.951 5.026 0.026 13 0 "[ . 1 . 2 . 3 . 4]" 1
233 1 15 LEU H 1 16 SER H 2.900 . 4.000 2.780 2.327 3.256 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
234 1 16 SER HA 1 17 GLY H 3.900 . 6.000 2.319 2.172 2.643 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
235 1 16 SER QB 1 17 GLY H 3.400 . 5.000 3.924 3.590 4.105 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
236 1 17 GLY H 1 18 ILE HB 3.400 . 5.000 4.660 4.151 4.963 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
237 1 17 GLY H 1 18 ILE MD 3.400 . 5.000 4.958 4.692 5.070 0.070 36 0 "[ . 1 . 2 . 3 . 4]" 1
238 1 17 GLY H 1 18 ILE QG 3.900 . 5.000 4.853 4.452 5.037 0.037 21 0 "[ . 1 . 2 . 3 . 4]" 1
239 1 17 GLY H 1 18 ILE MG 3.900 . 6.000 5.436 5.070 5.694 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
240 1 17 GLY H 1 18 ILE H 3.400 . 4.000 2.485 2.099 2.749 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
241 1 17 GLY QA 1 18 ILE HB 3.400 . 5.000 4.721 4.553 4.959 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
242 1 17 GLY QA 1 18 ILE MD 3.900 . 6.000 3.825 3.105 4.615 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
243 1 17 GLY QA 1 18 ILE QG 2.900 . 4.000 3.639 3.514 3.849 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
244 1 18 ILE HA 1 19 MET QG 3.400 . 5.000 4.934 4.735 5.091 0.091 17 0 "[ . 1 . 2 . 3 . 4]" 1
245 1 18 ILE HA 1 19 MET H 3.900 . 6.000 3.467 3.374 3.528 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
246 1 18 ILE HB 1 19 MET QG 3.400 . 5.000 4.589 4.194 5.045 0.045 33 0 "[ . 1 . 2 . 3 . 4]" 1
247 1 18 ILE HB 1 19 MET H 3.400 . 5.000 2.827 2.520 3.202 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
248 1 18 ILE MD 1 19 MET H 3.400 . 5.000 4.314 3.932 4.655 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
249 1 18 ILE QG 1 19 MET H 3.400 . 5.000 4.131 3.683 4.366 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
250 1 18 ILE MG 1 19 MET QG 3.400 . 5.000 4.959 4.697 5.073 0.073 26 0 "[ . 1 . 2 . 3 . 4]" 1
251 1 18 ILE MG 1 19 MET H 3.400 . 5.000 3.595 3.259 3.845 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
252 1 18 ILE H 1 19 MET H 2.900 . 4.000 2.138 2.069 2.285 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
253 1 18 ILE HB 1 19 MET HA 3.900 . 6.000 4.342 4.078 4.587 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
254 1 18 ILE MG 1 19 MET HA 3.900 . 6.000 3.630 3.376 3.937 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
255 1 18 ILE H 1 19 MET HA 3.900 . 6.000 4.806 4.677 4.976 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
256 1 18 ILE H 1 19 MET QB 3.400 . 5.000 4.268 4.028 4.510 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
257 1 18 ILE H 1 19 MET QG 3.400 . 5.000 3.452 3.191 3.783 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
258 1 19 MET QB 1 20 ALA H 2.900 . 4.000 3.489 3.306 3.634 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
259 1 19 MET QG 1 20 ALA HA 3.900 . 6.000 3.765 3.017 4.176 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
260 1 19 MET QG 1 20 ALA MB 3.400 . 4.000 3.065 2.796 3.301 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
261 1 19 MET QG 1 20 ALA H 2.900 . 4.000 1.977 1.788 2.274 0.012 12 0 "[ . 1 . 2 . 3 . 4]" 1
262 1 19 MET H 1 20 ALA HA 3.900 . 6.000 5.158 5.038 5.242 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
263 1 19 MET H 1 20 ALA MB 3.400 . 5.000 4.081 3.974 4.169 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
264 1 19 MET H 1 20 ALA H 2.900 . 4.000 2.523 2.404 2.618 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
265 1 19 MET HA 1 20 ALA MB 3.400 . 5.000 4.971 4.942 4.995 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
266 1 19 MET HA 1 20 ALA H 3.900 . 6.000 3.482 3.415 3.522 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
267 1 20 ALA MB 1 21 LEU QD 3.900 . 6.000 2.874 1.942 3.924 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
268 1 20 ALA MB 1 21 LEU H 3.400 . 5.000 3.118 3.017 3.244 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
269 1 20 ALA H 1 21 LEU QB 3.400 . 5.000 4.925 4.651 5.084 0.084 35 0 "[ . 1 . 2 . 3 . 4]" 1
270 1 20 ALA H 1 21 LEU H 2.900 . 4.000 2.490 2.383 2.627 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
271 1 20 ALA MB 1 21 LEU HG 2.900 . 4.000 3.871 3.661 4.048 0.048 26 0 "[ . 1 . 2 . 3 . 4]" 1
272 1 21 LEU QB 1 22 ILE H 3.900 . 5.000 3.630 3.353 3.867 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
273 1 21 LEU QD 1 22 ILE QG 3.900 . 6.000 4.095 3.139 4.819 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
274 1 21 LEU QD 1 22 ILE H 3.900 . 6.000 3.250 2.633 3.607 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
275 1 21 LEU HG 1 22 ILE HA 3.400 . 5.000 4.408 4.017 4.723 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
276 1 21 LEU HG 1 22 ILE HB 3.900 . 6.000 4.998 4.842 5.153 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
277 1 21 LEU HG 1 22 ILE QG 3.400 . 5.000 4.475 4.353 4.693 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
278 1 21 LEU HG 1 22 ILE H 2.900 . 4.000 2.879 2.777 2.959 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
279 1 21 LEU H 1 22 ILE HA 3.400 . 5.000 4.302 4.183 4.415 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
280 1 21 LEU H 1 22 ILE HB 3.900 . 6.000 3.796 3.642 3.912 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
281 1 21 LEU H 1 22 ILE MD 3.900 . 6.000 5.048 4.895 5.175 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
282 1 21 LEU H 1 22 ILE QG 3.400 . 5.000 4.159 3.912 4.333 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
283 1 21 LEU H 1 22 ILE H 3.400 . 5.000 1.814 1.721 1.905 0.079 30 0 "[ . 1 . 2 . 3 . 4]" 1
284 1 21 LEU HA 1 22 ILE HA 3.900 . 6.000 5.007 4.943 5.057 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
285 1 21 LEU QD 1 22 ILE HA 3.900 . 6.000 3.605 2.336 4.800 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
286 1 21 LEU HA 1 22 ILE HB 3.900 . 6.000 5.170 5.120 5.233 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
287 1 22 ILE HA 1 23 ALA HA 3.400 . 5.000 4.636 4.618 4.648 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
288 1 22 ILE HA 1 23 ALA MB 3.400 . 5.000 4.958 4.936 4.980 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
289 1 22 ILE HA 1 23 ALA H 2.900 . 4.000 3.534 3.503 3.553 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
290 1 22 ILE HB 1 23 ALA HA 3.900 . 6.000 5.051 4.964 5.109 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
291 1 22 ILE HB 1 23 ALA MB 3.900 . 5.000 4.138 4.053 4.253 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
292 1 22 ILE HB 1 23 ALA H 3.900 . 5.000 2.915 2.763 3.032 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
293 1 22 ILE MD 1 23 ALA MB 3.400 . 5.000 5.014 4.971 5.033 0.033 8 0 "[ . 1 . 2 . 3 . 4]" 1
294 1 22 ILE QG 1 23 ALA H 3.900 . 5.000 4.398 4.346 4.526 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
295 1 22 ILE MG 1 23 ALA HA 3.900 . 6.000 3.046 3.011 3.107 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
296 1 22 ILE MG 1 23 ALA H 3.900 . 6.000 2.510 2.384 2.645 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
297 1 22 ILE H 1 23 ALA MB 3.400 . 5.000 4.739 4.582 4.873 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
298 1 22 ILE H 1 23 ALA H 3.900 . 6.000 2.995 2.855 3.121 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
299 1 22 ILE QG 1 23 ALA HA 3.900 . 6.000 5.587 5.371 5.855 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
300 1 22 ILE QG 1 23 ALA MB 3.900 . 6.000 5.250 5.192 5.329 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
301 1 22 ILE MD 1 23 ALA H 3.900 . 6.000 4.574 4.409 4.715 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
302 1 23 ALA HA 1 24 SER H 3.900 . 6.000 3.481 3.435 3.545 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
303 1 23 ALA MB 1 24 SER QB 2.900 . 4.000 3.757 3.654 3.925 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
304 1 23 ALA MB 1 24 SER H 3.900 . 6.000 2.824 2.484 2.970 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
305 1 23 ALA H 1 24 SER H 3.400 . 5.000 2.238 2.192 2.291 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
306 1 23 ALA MB 1 24 SER HA 3.900 . 6.000 3.854 3.687 3.949 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
307 1 23 ALA H 1 24 SER QB 2.900 . 4.000 4.007 3.958 4.047 0.047 29 0 "[ . 1 . 2 . 3 . 4]" 1
308 1 24 SER HA 1 25 GLY QA 3.400 . 5.000 4.224 4.180 4.349 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
309 1 24 SER HA 1 25 GLY H 3.400 . 4.000 3.288 3.246 3.574 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
310 1 24 SER H 1 25 GLY H 3.400 . 5.000 2.499 2.403 2.757 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
311 1 25 GLY QA 1 26 VAL HB 2.900 . 4.000 4.021 3.974 4.114 0.114 38 0 "[ . 1 . 2 . 3 . 4]" 1
312 1 25 GLY QA 1 26 VAL H . . 2.800 2.672 2.260 2.909 0.109 18 0 "[ . 1 . 2 . 3 . 4]" 1
313 1 25 GLY H 1 26 VAL HB 3.400 . 4.000 3.884 3.605 4.086 0.086 38 0 "[ . 1 . 2 . 3 . 4]" 1
314 1 25 GLY H 1 26 VAL QG 3.900 . 6.000 3.587 3.025 4.484 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
315 1 25 GLY H 1 26 VAL H 2.900 . 4.000 2.644 1.769 3.951 0.031 7 0 "[ . 1 . 2 . 3 . 4]" 1
316 1 26 VAL HA 1 27 VAL H 3.900 . 6.000 3.119 2.128 3.569 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
317 1 26 VAL HB 1 27 VAL H 3.900 . 6.000 4.097 2.624 4.565 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
318 1 26 VAL H 1 27 VAL HA 3.400 . 5.000 4.308 3.987 5.044 0.044 37 0 "[ . 1 . 2 . 3 . 4]" 1
319 1 26 VAL H 1 27 VAL HB 2.900 . 4.000 3.927 3.565 4.121 0.121 31 0 "[ . 1 . 2 . 3 . 4]" 1
320 1 26 VAL HB 1 27 VAL QG 3.900 . 6.000 5.015 4.251 5.514 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
321 1 26 VAL QG 1 27 VAL H 3.900 . 6.000 2.619 1.776 3.310 0.024 14 0 "[ . 1 . 2 . 3 . 4]" 1
322 1 27 VAL HA 1 28 MET H 3.900 . 6.000 2.902 2.158 3.575 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
323 1 27 VAL HB 1 28 MET H 2.900 . 4.000 3.600 1.806 4.065 0.065 15 0 "[ . 1 . 2 . 3 . 4]" 1
324 1 27 VAL QG 1 28 MET QG 2.900 . 4.000 3.567 2.337 4.066 0.066 16 0 "[ . 1 . 2 . 3 . 4]" 1
325 1 27 VAL QG 1 28 MET H 3.900 . 6.000 2.557 1.792 3.723 0.008 30 0 "[ . 1 . 2 . 3 . 4]" 1
326 1 27 VAL H 1 28 MET QG 3.900 . 4.000 3.762 2.789 4.024 0.024 24 0 "[ . 1 . 2 . 3 . 4]" 1
327 1 27 VAL H 1 28 MET H 3.400 . 5.000 3.370 1.766 4.554 0.034 7 0 "[ . 1 . 2 . 3 . 4]" 1
328 1 27 VAL HB 1 28 MET HA 3.900 . 6.000 5.100 4.040 6.004 0.004 36 0 "[ . 1 . 2 . 3 . 4]" 1
329 1 27 VAL QG 1 28 MET HA 3.400 . 5.000 3.549 2.989 4.885 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
330 1 27 VAL HA 1 28 MET QB 3.400 . 5.000 4.659 3.918 5.183 0.183 7 0 "[ . 1 . 2 . 3 . 4]" 1
331 1 27 VAL HA 1 28 MET QG 3.400 . 5.000 3.986 2.959 5.099 0.099 37 0 "[ . 1 . 2 . 3 . 4]" 1
332 1 28 MET HA 1 29 ARG QB 3.400 . 5.000 4.358 3.815 5.094 0.094 22 0 "[ . 1 . 2 . 3 . 4]" 1
333 1 28 MET HA 1 29 ARG H 3.900 . 5.000 3.029 2.171 3.571 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
334 1 28 MET QB 1 29 ARG HA 2.900 . 4.000 3.991 3.650 4.176 0.176 15 0 "[ . 1 . 2 . 3 . 4]" 1
335 1 29 ARG HA 1 30 PRO HA 3.900 . 6.000 4.679 4.596 4.761 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
336 1 29 ARG HA 1 30 PRO QB 3.400 . 5.000 4.908 4.773 4.999 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
337 1 29 ARG HA 1 30 PRO QD 3.400 . 5.000 2.213 2.129 2.275 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
338 1 29 ARG HA 1 30 PRO QG 2.900 . 4.000 4.079 4.048 4.099 0.099 11 0 "[ . 1 . 2 . 3 . 4]" 1
339 1 29 ARG QB 1 30 PRO QD 3.900 . 4.000 3.788 3.699 3.831 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
340 1 29 ARG QD 1 30 PRO QD 3.400 . 5.000 4.582 3.558 5.191 0.191 25 0 "[ . 1 . 2 . 3 . 4]" 1
341 1 29 ARG QG 1 30 PRO QD 2.900 . 4.000 3.790 3.507 4.010 0.010 9 0 "[ . 1 . 2 . 3 . 4]" 1
342 1 29 ARG H 1 30 PRO QD 2.300 . 2.800 2.564 1.891 2.882 0.082 31 0 "[ . 1 . 2 . 3 . 4]" 1
343 1 29 ARG QB 1 30 PRO HA 3.400 . 5.000 4.682 4.517 4.996 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
344 1 29 ARG H 1 30 PRO HA 3.400 . 5.000 4.332 4.035 5.166 0.166 23 0 "[ . 1 . 2 . 3 . 4]" 1
345 1 30 PRO HA 1 31 LYS HA 3.900 . 6.000 5.373 5.325 5.390 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
346 1 30 PRO HA 1 31 LYS QB 3.900 . 6.000 4.508 4.237 5.288 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
347 1 30 PRO HA 1 31 LYS QE 3.400 . 5.000 4.807 4.229 5.076 0.076 33 0 "[ . 1 . 2 . 3 . 4]" 1
348 1 30 PRO HA 1 31 LYS H 3.400 . 5.000 3.558 3.487 3.579 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
349 1 30 PRO QB 1 31 LYS H 2.900 . 4.000 2.969 2.717 3.387 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
350 1 30 PRO QB 1 31 LYS HA 3.400 . 5.000 4.503 4.156 4.870 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
351 1 30 PRO QD 1 31 LYS H . . 2.800 2.487 1.978 2.823 0.023 4 0 "[ . 1 . 2 . 3 . 4]" 1
352 1 30 PRO QG 1 31 LYS HA 2.900 . 4.000 3.969 3.812 4.070 0.070 33 0 "[ . 1 . 2 . 3 . 4]" 1
353 1 30 PRO QG 1 31 LYS H . . 2.800 2.191 1.929 2.545 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
354 1 31 LYS HA 1 32 LYS H 2.900 . 4.000 2.928 2.473 3.260 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
355 1 31 LYS H 1 32 LYS HA 3.900 . 6.000 5.087 4.924 5.442 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
356 1 31 LYS H 1 32 LYS H 2.900 . 4.000 2.794 2.643 3.344 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
357 1 2 LYS QB 1 4 TYR QD 3.900 . 6.000 5.177 4.907 5.555 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
358 1 2 LYS QB 1 4 TYR QE 3.400 . 5.000 4.091 3.942 4.175 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
359 1 2 LYS H 1 4 TYR QD 3.400 . 5.000 4.509 3.832 4.796 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
360 1 2 LYS H 1 4 TYR QE 2.900 . 4.000 3.218 2.703 3.571 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
361 1 2 LYS H 1 4 TYR H 3.400 . 5.000 4.888 3.683 5.028 0.028 28 0 "[ . 1 . 2 . 3 . 4]" 1
362 1 4 TYR HA 1 6 ALA MB 3.900 . 6.000 5.048 4.953 5.410 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
363 1 4 TYR QB 1 6 ALA MB 3.900 . 6.000 4.872 4.811 5.070 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
364 1 4 TYR QE 1 6 ALA HA 3.900 . 6.000 5.105 4.925 5.992 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
365 1 4 TYR QD 1 6 ALA MB 2.900 . 4.000 2.754 2.637 3.169 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
366 1 6 ALA MB 1 8 LEU H 3.400 . 5.000 4.698 4.284 4.773 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
367 1 7 TYR H 1 9 SER H 3.400 . 5.000 3.542 3.472 4.658 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
368 1 7 TYR H 1 9 SER QB 3.900 . 6.000 4.574 4.450 5.946 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
369 1 8 LEU HG 1 10 ALA H 3.900 . 6.000 4.529 4.313 4.693 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
370 1 11 GLU QB 1 13 PHE QD 3.900 . 6.000 5.399 5.199 5.526 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
371 1 11 GLU QB 1 13 PHE QE 3.900 . 6.000 4.929 4.749 5.068 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
372 1 11 GLU QG 1 13 PHE QD 3.900 . 6.000 5.950 5.589 6.129 0.129 18 0 "[ . 1 . 2 . 3 . 4]" 1
373 1 11 GLU QG 1 13 PHE QE 3.900 . 6.000 5.349 5.203 5.708 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
374 1 12 LEU QB 1 14 HIS HD2 3.400 . 5.000 4.789 4.565 4.948 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
375 1 12 LEU QB 1 14 HIS H 3.900 . 6.000 5.180 5.034 5.418 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
376 1 12 LEU HG 1 14 HIS HD2 3.400 . 5.000 4.853 4.427 5.038 0.038 39 0 "[ . 1 . 2 . 3 . 4]" 1
377 1 12 LEU H 1 14 HIS QB 3.400 . 5.000 4.355 4.196 4.470 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
378 1 12 LEU H 1 14 HIS H 2.900 . 4.000 3.083 3.025 3.182 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
379 1 12 LEU QD 1 14 HIS QB 3.900 . 6.000 5.698 5.600 5.800 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
380 1 12 LEU HG 1 14 HIS QB 3.900 . 6.000 5.949 5.771 6.112 0.112 10 0 "[ . 1 . 2 . 3 . 4]" 1
381 1 12 LEU HG 1 14 HIS H 3.400 . 5.000 4.417 4.241 4.563 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
382 1 13 PHE HA 1 15 LEU H 3.400 . 5.000 3.433 2.986 4.567 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
383 1 13 PHE QD 1 15 LEU H 3.400 . 5.000 4.605 4.345 5.134 0.134 40 0 "[ . 1 . 2 . 3 . 4]" 1
384 1 13 PHE H 1 15 LEU H 2.900 . 4.000 3.819 3.427 4.095 0.095 17 0 "[ . 1 . 2 . 3 . 4]" 1
385 1 14 HIS QB 1 16 SER H 3.900 . 6.000 5.414 4.459 6.151 0.151 29 0 "[ . 1 . 2 . 3 . 4]" 1
386 1 15 LEU QB 1 17 GLY H 3.900 . 6.000 4.454 4.055 4.627 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
387 1 16 SER HA 1 18 ILE HB 3.900 . 6.000 6.019 5.924 6.073 0.073 16 0 "[ . 1 . 2 . 3 . 4]" 1
388 1 16 SER HA 1 18 ILE H 3.400 . 5.000 4.179 4.009 4.315 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
389 1 17 GLY H 1 19 MET H 2.900 . 4.000 2.646 2.215 3.084 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
390 1 17 GLY H 1 19 MET QG 2.900 . 4.000 2.226 1.793 2.572 0.007 29 0 "[ . 1 . 2 . 3 . 4]" 1
391 1 19 MET H 1 21 LEU HG 3.400 . 5.000 4.278 3.941 4.439 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
392 1 19 MET H 1 21 LEU H 2.900 . 4.000 3.913 3.785 4.003 0.003 15 0 "[ . 1 . 2 . 3 . 4]" 1
393 1 19 MET H 1 21 LEU QB 3.900 . 6.000 6.059 5.811 6.185 0.185 9 0 "[ . 1 . 2 . 3 . 4]" 1
394 1 19 MET HA 1 21 LEU H 2.900 . 4.000 3.663 3.484 3.888 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
395 1 21 LEU H 1 23 ALA H 3.400 . 5.000 4.266 4.077 4.392 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
396 1 22 ILE HA 1 24 SER H 3.400 . 5.000 4.544 4.283 5.011 0.011 31 0 "[ . 1 . 2 . 3 . 4]" 1
397 1 22 ILE HB 1 24 SER H 3.400 . 5.000 4.879 4.689 5.002 0.002 37 0 "[ . 1 . 2 . 3 . 4]" 1
398 1 22 ILE MG 1 24 SER H 3.900 . 6.000 4.363 4.295 4.444 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
399 1 24 SER HA 1 26 VAL H 3.900 . 6.000 4.193 3.607 4.918 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
400 1 25 GLY QA 1 27 VAL QG 3.900 . 6.000 4.344 3.694 5.095 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
401 1 30 PRO HA 1 32 LYS H 3.400 . 5.000 4.291 3.596 5.006 0.006 9 0 "[ . 1 . 2 . 3 . 4]" 1
402 1 2 LYS HA 1 5 MET QG 3.400 . 5.000 4.859 4.284 5.063 0.063 22 0 "[ . 1 . 2 . 3 . 4]" 1
403 1 3 SER H 1 6 ALA H 3.900 . 6.000 4.974 3.899 5.777 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
404 1 4 TYR HA 1 7 TYR QD 2.900 . 4.000 2.367 2.327 3.077 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
405 1 4 TYR HA 1 7 TYR QE 2.900 . 4.000 2.385 2.329 2.604 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
406 1 4 TYR QB 1 7 TYR QD 3.900 . 5.000 4.079 4.044 4.537 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
407 1 4 TYR QB 1 7 TYR QE 3.400 . 5.000 4.041 3.990 4.195 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
408 1 4 TYR QD 1 7 TYR QB 3.900 . 6.000 4.927 4.805 5.235 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
409 1 4 TYR QD 1 7 TYR H 3.400 . 5.000 3.639 3.523 4.022 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
410 1 4 TYR H 1 7 TYR QD 2.900 . 4.000 2.396 2.275 3.538 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
411 1 4 TYR H 1 7 TYR QE 3.400 . 5.000 4.372 4.072 4.775 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
412 1 4 TYR H 1 7 TYR H 3.400 . 5.000 2.540 2.339 4.604 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
413 1 4 TYR HA 1 7 TYR QB 3.900 . 6.000 4.482 4.444 4.943 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
414 1 4 TYR QE 1 7 TYR QB 3.900 . 6.000 6.156 6.004 6.393 0.393 20 0 "[ . 1 . 2 . 3 . 4]" 1
415 1 4 TYR HA 1 7 TYR H 3.900 . 6.000 3.989 3.924 4.293 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
416 1 5 MET HA 1 8 LEU HG 3.400 . 5.000 2.478 2.330 5.017 0.017 11 0 "[ . 1 . 2 . 3 . 4]" 1
417 1 5 MET HA 1 8 LEU H 3.900 . 6.000 3.972 3.844 4.186 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
418 1 6 ALA MB 1 9 SER H 3.900 . 6.000 4.922 4.862 5.404 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
419 1 7 TYR QD 1 10 ALA MB 3.400 . 5.000 4.403 3.523 4.470 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
420 1 7 TYR QE 1 10 ALA MB 3.900 . 6.000 6.033 5.207 6.081 0.081 32 0 "[ . 1 . 2 . 3 . 4]" 1
421 1 7 TYR HA 1 10 ALA MB 3.900 . 6.000 2.693 2.593 2.798 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
422 1 7 TYR H 1 10 ALA MB 3.400 . 5.000 4.926 4.816 5.035 0.035 11 0 "[ . 1 . 2 . 3 . 4]" 1
423 1 8 LEU HA 1 11 GLU QG 2.900 . 4.000 2.138 2.087 2.338 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
424 1 9 SER HA 1 12 LEU QB 3.400 . 5.000 4.073 3.824 4.251 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
425 1 9 SER H 1 12 LEU QB 3.900 . 6.000 6.001 5.844 6.052 0.052 10 0 "[ . 1 . 2 . 3 . 4]" 1
426 1 9 SER HA 1 12 LEU QD 2.900 . 4.000 2.129 2.042 2.254 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
427 1 10 ALA HA 1 13 PHE QD 3.400 . 5.000 4.784 4.361 5.015 0.015 29 0 "[ . 1 . 2 . 3 . 4]" 1
428 1 10 ALA HA 1 13 PHE QE 3.400 . 5.000 2.803 2.518 3.410 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
429 1 11 GLU HA 1 14 HIS HD2 2.900 . 4.000 2.602 2.332 3.059 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
430 1 11 GLU QB 1 14 HIS QB 3.400 . 5.000 4.114 3.902 4.383 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
431 1 11 GLU QB 1 14 HIS HD2 3.400 . 5.000 3.286 2.797 3.715 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
432 1 11 GLU QG 1 14 HIS QB 3.900 . 6.000 5.709 5.510 6.005 0.005 10 0 "[ . 1 . 2 . 3 . 4]" 1
433 1 11 GLU QG 1 14 HIS HD2 3.400 . 5.000 4.741 4.450 5.008 0.008 6 0 "[ . 1 . 2 . 3 . 4]" 1
434 1 11 GLU H 1 14 HIS HD2 3.400 . 5.000 4.884 4.792 5.002 0.002 7 0 "[ . 1 . 2 . 3 . 4]" 1
435 1 12 LEU HA 1 15 LEU HG 3.900 . 6.000 5.537 4.352 6.038 0.038 9 0 "[ . 1 . 2 . 3 . 4]" 1
436 1 12 LEU HA 1 15 LEU H 3.900 . 6.000 5.159 4.628 5.606 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
437 1 13 PHE HA 1 16 SER HA 3.900 . 6.000 4.955 3.670 6.105 0.105 36 0 "[ . 1 . 2 . 3 . 4]" 1
438 1 13 PHE HA 1 16 SER QB 3.900 . 4.000 3.764 2.952 4.041 0.041 10 0 "[ . 1 . 2 . 3 . 4]" 1
439 1 13 PHE QB 1 16 SER QB 3.400 . 5.000 3.996 3.535 4.976 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
440 1 15 LEU HA 1 18 ILE MG 3.900 . 6.000 4.555 3.233 6.007 0.007 27 0 "[ . 1 . 2 . 3 . 4]" 1
441 1 16 SER HA 1 19 MET QB 3.900 . 5.000 4.351 3.882 4.815 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
442 1 17 GLY QA 1 20 ALA MB 3.900 . 5.000 3.229 2.876 3.585 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
443 1 17 GLY H 1 20 ALA MB 3.400 . 5.000 3.155 2.320 3.894 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
444 1 18 ILE HA 1 21 LEU QB 3.900 . 6.000 4.160 3.855 4.397 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
445 1 18 ILE HA 1 21 LEU HG 3.400 . 5.000 2.307 2.263 2.362 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
446 1 18 ILE HA 1 21 LEU H 3.400 . 5.000 3.625 3.505 3.763 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
447 1 18 ILE MG 1 21 LEU H 3.900 . 6.000 4.255 4.055 4.537 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
448 1 19 MET HA 1 22 ILE HA 3.900 . 6.000 4.230 4.042 4.396 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
449 1 19 MET HA 1 22 ILE HB 3.900 . 6.000 2.297 2.271 2.317 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
450 1 19 MET HA 1 22 ILE MD 3.400 . 5.000 2.832 2.086 3.937 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
451 1 19 MET HA 1 22 ILE QG 2.900 . 4.000 2.284 2.113 2.602 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
452 1 19 MET H 1 22 ILE HA 3.900 . 6.000 5.972 5.705 6.102 0.102 20 0 "[ . 1 . 2 . 3 . 4]" 1
453 1 19 MET H 1 22 ILE QG 3.900 . 5.000 4.003 3.771 4.123 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
454 1 19 MET HA 1 22 ILE MG 3.900 . 6.000 3.702 3.630 3.736 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
455 1 19 MET HA 1 22 ILE H 3.900 . 6.000 2.932 2.841 3.112 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
456 1 19 MET H 1 22 ILE H 3.400 . 5.000 4.354 4.227 4.475 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
457 1 20 ALA H 1 23 ALA H 3.900 . 6.000 6.117 6.046 6.213 0.213 14 0 "[ . 1 . 2 . 3 . 4]" 1
458 1 21 LEU HA 1 24 SER HA 3.900 . 6.000 4.506 4.409 4.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
459 1 21 LEU H 1 24 SER H 3.400 . 5.000 4.649 4.508 4.882 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
460 1 21 LEU HA 1 24 SER H 2.900 . 4.000 2.556 2.404 2.815 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
461 1 23 ALA HA 1 26 VAL QG 3.900 . 5.000 2.715 2.220 4.137 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
462 1 23 ALA H 1 26 VAL QG 3.900 . 6.000 4.601 4.163 6.013 0.013 31 0 "[ . 1 . 2 . 3 . 4]" 1
463 1 24 SER HA 1 27 VAL QG 2.900 . 4.000 3.456 2.126 4.019 0.019 27 0 "[ . 1 . 2 . 3 . 4]" 1
464 1 4 TYR QB 1 8 LEU QB 3.900 . 6.000 5.240 5.128 5.749 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
465 1 4 TYR QB 1 8 LEU QD 3.400 . 5.000 3.305 3.025 4.701 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
466 1 4 TYR QE 1 8 LEU QD 3.900 . 6.000 6.084 5.887 6.194 0.194 34 0 "[ . 1 . 2 . 3 . 4]" 1
467 1 7 TYR QD 1 11 GLU QB 2.900 . 4.000 3.981 3.008 4.062 0.062 6 0 "[ . 1 . 2 . 3 . 4]" 1
468 1 7 TYR QE 1 11 GLU QB 3.400 . 5.000 4.493 2.939 4.644 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
469 1 7 TYR QD 1 11 GLU QG 3.400 . 5.000 2.599 2.336 2.939 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
470 1 7 TYR QE 1 11 GLU QG 3.400 . 5.000 3.236 2.954 3.334 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
471 1 15 LEU QD 1 19 MET QG 3.900 . 5.000 4.127 2.861 4.828 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
472 1 15 LEU H 1 19 MET HA 3.900 . 6.000 6.181 6.008 6.377 0.377 32 0 "[ . 1 . 2 . 3 . 4]" 1
473 1 18 ILE MG 1 22 ILE HA 3.400 . 5.000 3.365 2.965 3.774 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
474 1 19 MET QB 1 23 ALA H 3.900 . 6.000 6.009 5.893 6.084 0.084 26 0 "[ . 1 . 2 . 3 . 4]" 1
475 1 22 ILE HA 1 26 VAL QG 3.900 . 6.000 4.165 3.371 5.567 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
476 1 17 GLY H 1 22 ILE H 3.900 . 6.000 6.134 6.029 6.241 0.241 17 0 "[ . 1 . 2 . 3 . 4]" 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 17
_Distance_constraint_stats_list.Viol_count 88
_Distance_constraint_stats_list.Viol_total 136.488
_Distance_constraint_stats_list.Viol_max 0.158
_Distance_constraint_stats_list.Viol_rms 0.0172
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0388
_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 2 LYS 1.196 0.121 28 0 "[ . 1 . 2 . 3 . 4]"
1 3 SER 0.523 0.158 22 0 "[ . 1 . 2 . 3 . 4]"
1 4 TYR 0.973 0.125 39 0 "[ . 1 . 2 . 3 . 4]"
1 5 MET 2.692 0.158 22 0 "[ . 1 . 2 . 3 . 4]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 7 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 19 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 22 ILE 0.720 0.062 13 0 "[ . 1 . 2 . 3 . 4]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 26 VAL 0.720 0.062 13 0 "[ . 1 . 2 . 3 . 4]"
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 2 LYS H 1 4 TYR H 3.400 . 5.000 4.777 3.661 4.918 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
2 1 2 LYS H 1 5 MET QB 3.400 . 5.000 4.942 4.272 5.121 0.121 28 0 "[ . 1 . 2 . 3 . 4]" 2
3 1 3 SER H 1 5 MET QB 3.400 . 5.000 4.750 4.593 5.158 0.158 22 0 "[ . 1 . 2 . 3 . 4]" 2
4 1 4 TYR QB 1 5 MET QB 3.400 . 5.000 3.175 2.226 3.505 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
5 1 4 TYR QD 1 5 MET QB . . 2.800 2.791 2.586 2.925 0.125 39 0 "[ . 1 . 2 . 3 . 4]" 2
6 1 4 TYR QE 1 5 MET QB 2.900 . 4.000 2.405 2.083 2.790 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
7 1 5 MET QB 1 6 ALA MB 3.900 . 6.000 3.139 2.181 4.004 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
8 1 5 MET QB 1 7 TYR H 3.900 . 6.000 4.829 4.567 5.209 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
9 1 4 TYR H 1 7 TYR QB 3.900 . 6.000 3.077 2.996 4.415 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
10 1 4 TYR H 1 7 TYR H 3.400 . 5.000 2.513 2.331 4.027 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
11 1 16 SER HA 1 19 MET QB 3.900 . 6.000 2.652 2.073 4.264 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
12 1 19 MET H 1 19 MET QB 3.400 . 5.000 2.475 2.332 2.606 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
13 1 19 MET QB 1 21 LEU H 3.400 . 5.000 4.398 4.006 4.616 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
14 1 19 MET QB 1 20 ALA MB 3.900 . 6.000 2.972 2.110 4.165 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
15 1 22 ILE H 1 24 SER QB 3.900 . 6.000 3.384 2.228 3.714 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
16 1 22 ILE H 1 24 SER H 3.900 . 6.000 2.474 2.380 2.719 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
17 1 22 ILE HA 1 26 VAL H 3.900 . 6.000 5.786 4.168 6.062 0.062 13 0 "[ . 1 . 2 . 3 . 4]" 2
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