NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
550856 |
2lze   |
18749 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lze
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 316
_Distance_constraint_stats_list.Viol_count 1845
_Distance_constraint_stats_list.Viol_total 6167.558
_Distance_constraint_stats_list.Viol_max 1.069
_Distance_constraint_stats_list.Viol_rms 0.1057
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0488
_Distance_constraint_stats_list.Viol_average_violations_only 0.1671
_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 4 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 VAL 1.650 0.233 15 0 "[ . 1 . 2]"
1 6 PRO 3.217 0.363 2 0 "[ . 1 . 2]"
1 7 TYR 3.361 0.363 2 0 "[ . 1 . 2]"
1 8 PRO 6.783 0.563 3 2 "[ + . 1 . - 2]"
1 9 ASP 7.806 0.563 3 2 "[ + . 1 . - 2]"
1 10 PRO 2.868 0.289 7 0 "[ . 1 . 2]"
1 11 LEU 6.574 0.289 7 0 "[ . 1 . 2]"
1 12 GLU 8.115 0.412 13 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLY 6.864 0.679 14 4 "[ . 1- *+. *]"
1 17 LYS 22.677 0.965 4 2 "[ +. 1 . -2]"
1 18 HIS 16.118 0.965 4 2 "[ +. 1 . -2]"
1 19 ILE 25.832 0.621 12 2 "[ . 1 + .- 2]"
1 20 CYS 14.107 0.448 8 0 "[ . 1 . 2]"
1 21 ALA 7.018 0.321 7 0 "[ . 1 . 2]"
1 22 ILE 26.100 0.988 1 3 "[+ . * 1- . 2]"
1 23 CYS 20.033 0.774 1 1 "[+ . 1 . 2]"
1 24 GLY 11.016 0.415 1 0 "[ . 1 . 2]"
1 25 ASN 26.449 0.774 1 3 "[+ . 1 * .- 2]"
1 26 ASN 13.029 0.440 1 0 "[ . 1 . 2]"
1 27 ALA 45.796 1.069 16 9 "[* * * 1****.+ *]"
1 28 GLU 16.470 0.665 2 4 "[ + * - 1 . * 2]"
1 29 ASP 4.379 0.323 1 0 "[ . 1 . 2]"
1 30 TYR 4.051 0.504 15 1 "[ . 1 + 2]"
1 31 LYS 5.324 0.428 1 0 "[ . 1 . 2]"
1 32 HIS 13.516 0.504 15 1 "[ . 1 + 2]"
1 33 THR 5.031 0.221 9 0 "[ . 1 . 2]"
1 34 ASP 14.886 0.457 1 0 "[ . 1 . 2]"
1 35 MET 8.205 0.388 12 0 "[ . 1 . 2]"
1 36 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LEU 1.308 0.191 3 0 "[ . 1 . 2]"
1 38 THR 1.308 0.191 3 0 "[ . 1 . 2]"
1 40 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ASP 1.212 0.339 5 0 "[ . 1 . 2]"
1 44 TYR 1.212 0.339 5 0 "[ . 1 . 2]"
1 45 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 SER 1.752 0.218 13 0 "[ . 1 . 2]"
1 50 TYR 5.660 0.484 11 0 "[ . 1 . 2]"
1 51 HIS 0.311 0.143 17 0 "[ . 1 . 2]"
1 52 LYS 9.298 0.484 11 0 "[ . 1 . 2]"
1 53 CYS 3.257 0.384 18 0 "[ . 1 . 2]"
1 54 SER 12.804 0.826 6 3 "[ .+ -* . 2]"
1 55 ASP 11.346 0.545 14 1 "[ . 1 +. 2]"
1 56 LEU 16.825 0.516 20 3 "[ - . * 1 . +]"
1 57 CYS 22.667 0.826 6 3 "[ .+ -* . 2]"
1 58 GLN 13.387 0.507 2 1 "[ + . 1 . 2]"
1 59 TYR 12.094 0.392 1 0 "[ . 1 . 2]"
1 60 CYS 24.662 0.502 9 1 "[ . +1 . 2]"
1 61 ARG 20.999 0.581 13 2 "[ - . 1 + . 2]"
1 62 TYR 9.082 0.382 1 0 "[ . 1 . 2]"
1 63 GLN 7.403 0.252 3 0 "[ . 1 . 2]"
1 64 LYS 15.302 0.502 9 1 "[ . +1 . 2]"
1 65 ASP 8.182 0.405 12 0 "[ . 1 . 2]"
1 66 LEU 4.682 0.449 3 0 "[ . 1 . 2]"
1 67 ALA 12.627 0.285 5 0 "[ . 1 . 2]"
1 68 ILE 27.997 1.069 16 4 "[ * - 1 * .+ 2]"
1 69 HIS 17.531 0.579 4 1 "[ +. 1 . 2]"
1 86 GLY 0.006 0.006 10 0 "[ . 1 . 2]"
1 87 TYR 0.106 0.039 18 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 4 PRO HA 1 5 VAL H 2.500 . 2.900 2.240 2.171 2.300 . 0 0 "[ . 1 . 2]" 1
2 1 5 VAL H 1 5 VAL HB 3.000 . 3.500 3.292 2.770 3.733 0.233 15 0 "[ . 1 . 2]" 1
3 1 5 VAL H 1 5 VAL QG 3.000 . 3.500 2.331 1.818 2.908 . 0 0 "[ . 1 . 2]" 1
4 1 6 PRO HA 1 7 TYR H 2.500 . 3.500 3.486 2.589 3.564 0.064 11 0 "[ . 1 . 2]" 1
5 1 6 PRO QB 1 7 TYR H 4.000 . 5.000 2.629 2.217 3.477 . 0 0 "[ . 1 . 2]" 1
6 1 6 PRO QG 1 7 TYR H 3.000 . 3.500 3.560 2.799 3.863 0.363 2 0 "[ . 1 . 2]" 1
7 1 7 TYR H 1 7 TYR QB 2.500 . 2.900 2.572 2.054 2.967 0.067 8 0 "[ . 1 . 2]" 1
8 1 8 PRO HA 1 9 ASP H 2.500 . 2.900 2.840 2.482 3.463 0.563 3 1 "[ + . 1 . 2]" 1
9 1 8 PRO QB 1 9 ASP H 4.000 . 5.000 2.722 2.107 3.818 . 0 0 "[ . 1 . 2]" 1
10 1 8 PRO QG 1 9 ASP H 3.000 . 3.500 3.623 2.458 4.002 0.502 18 1 "[ . 1 . + 2]" 1
11 1 9 ASP H 1 9 ASP QB 2.500 . 2.900 2.826 2.023 3.260 0.360 4 0 "[ . 1 . 2]" 1
12 1 10 PRO HA 1 11 LEU H 2.500 . 3.500 3.449 3.286 3.525 0.025 8 0 "[ . 1 . 2]" 1
13 1 10 PRO QB 1 11 LEU H 4.000 . 5.000 3.072 2.589 3.710 . 0 0 "[ . 1 . 2]" 1
14 1 10 PRO QD 1 11 LEU H 3.000 . 3.500 2.617 2.347 2.734 . 0 0 "[ . 1 . 2]" 1
15 1 10 PRO QG 1 11 LEU H 3.000 . 3.500 3.540 2.871 3.789 0.289 7 0 "[ . 1 . 2]" 1
16 1 11 LEU H 1 11 LEU HA 2.500 . 2.900 2.830 2.800 2.871 . 0 0 "[ . 1 . 2]" 1
17 1 11 LEU H 1 11 LEU QB 2.500 . 2.900 2.394 2.341 2.600 . 0 0 "[ . 1 . 2]" 1
18 1 11 LEU H 1 11 LEU QD 3.000 . 3.500 3.117 2.734 3.209 . 0 0 "[ . 1 . 2]" 1
19 1 11 LEU H 1 11 LEU HG 2.500 . 2.900 2.290 2.032 2.406 . 0 0 "[ . 1 . 2]" 1
20 1 11 LEU H 1 12 GLU H 2.500 . 2.900 2.640 2.498 2.761 . 0 0 "[ . 1 . 2]" 1
21 1 11 LEU HA 1 12 GLU H 2.500 . 3.400 3.512 3.490 3.532 0.132 18 0 "[ . 1 . 2]" 1
22 1 11 LEU QB 1 12 GLU H 3.000 . 3.500 2.529 2.457 2.612 . 0 0 "[ . 1 . 2]" 1
23 1 11 LEU QD 1 12 GLU H 4.000 . 5.000 4.120 4.068 4.169 . 0 0 "[ . 1 . 2]" 1
24 1 11 LEU HG 1 12 GLU H 3.000 . 4.300 4.346 4.039 4.436 0.136 9 0 "[ . 1 . 2]" 1
25 1 12 GLU H 1 12 GLU HA 2.500 . 2.900 2.473 2.285 2.969 0.069 9 0 "[ . 1 . 2]" 1
26 1 12 GLU H 1 12 GLU QB 2.500 . 2.900 2.985 2.126 3.312 0.412 13 0 "[ . 1 . 2]" 1
27 1 12 GLU H 1 12 GLU QG 3.000 . 3.500 2.758 2.339 3.092 . 0 0 "[ . 1 . 2]" 1
28 1 12 GLU H 1 13 PRO QD 3.000 . 3.500 2.675 2.385 3.107 . 0 0 "[ . 1 . 2]" 1
29 1 13 PRO HA 1 14 ARG H 4.000 . 5.000 2.620 2.196 3.554 . 0 0 "[ . 1 . 2]" 1
30 1 16 GLY QA 1 17 LYS H 2.500 . 2.900 2.432 2.105 2.913 0.013 19 0 "[ . 1 . 2]" 1
31 1 16 GLY QA 1 27 ALA MB 4.000 . 5.300 5.494 3.762 5.979 0.679 14 4 "[ . 1- *+. *]" 1
32 1 17 LYS H 1 17 LYS HA 3.000 . 3.500 2.824 2.295 2.919 . 0 0 "[ . 1 . 2]" 1
33 1 17 LYS H 1 17 LYS QD 3.000 . 3.500 3.436 2.866 3.845 0.345 12 0 "[ . 1 . 2]" 1
34 1 17 LYS H 1 17 LYS QE 3.000 . 4.000 4.248 4.008 4.382 0.382 5 0 "[ . 1 . 2]" 1
35 1 17 LYS H 1 17 LYS QG 2.500 . 2.900 2.155 1.998 2.584 . 0 0 "[ . 1 . 2]" 1
36 1 17 LYS H 1 18 HIS H 3.000 . 3.500 2.709 2.480 4.465 0.965 4 1 "[ +. 1 . 2]" 1
37 1 17 LYS H 1 19 ILE MG 4.000 . 5.000 5.159 3.974 5.404 0.404 1 0 "[ . 1 . 2]" 1
38 1 17 LYS H 1 69 HIS H 4.000 . 5.300 5.506 4.754 5.879 0.579 4 1 "[ +. 1 . 2]" 1
39 1 17 LYS HA 1 18 HIS H 2.500 . 3.500 3.399 2.069 3.564 0.064 12 0 "[ . 1 . 2]" 1
40 1 17 LYS QD 1 18 HIS H 3.000 . 4.500 4.569 4.310 5.333 0.833 19 1 "[ . 1 . +2]" 1
41 1 17 LYS QG 1 18 HIS H 3.000 . 3.800 3.860 3.658 4.352 0.552 19 1 "[ . 1 . +2]" 1
42 1 18 HIS H 1 18 HIS QB 2.500 . 2.900 2.108 2.051 2.166 . 0 0 "[ . 1 . 2]" 1
43 1 18 HIS H 1 19 ILE H 4.000 . 5.000 2.930 2.883 2.995 . 0 0 "[ . 1 . 2]" 1
44 1 18 HIS H 1 19 ILE MG 4.000 . 5.000 4.639 4.224 4.827 . 0 0 "[ . 1 . 2]" 1
45 1 18 HIS H 1 68 ILE MD 4.000 . 5.000 2.988 2.534 4.051 . 0 0 "[ . 1 . 2]" 1
46 1 18 HIS H 1 69 HIS H 3.000 . 4.000 4.269 4.007 4.446 0.446 1 0 "[ . 1 . 2]" 1
47 1 18 HIS QB 1 19 ILE H 3.000 . 3.500 2.811 2.375 3.033 . 0 0 "[ . 1 . 2]" 1
48 1 18 HIS QB 1 27 ALA MB 4.000 . 5.000 5.128 4.128 5.339 0.339 12 0 "[ . 1 . 2]" 1
49 1 18 HIS QB 1 56 LEU QD 4.000 . 5.000 4.713 3.165 5.262 0.262 12 0 "[ . 1 . 2]" 1
50 1 19 ILE H 1 19 ILE HA 3.000 . 3.500 2.958 2.934 2.980 . 0 0 "[ . 1 . 2]" 1
51 1 19 ILE H 1 19 ILE HB 3.000 . 3.500 2.540 2.349 2.740 . 0 0 "[ . 1 . 2]" 1
52 1 19 ILE H 1 19 ILE QG 3.000 . 3.500 2.849 2.562 3.041 . 0 0 "[ . 1 . 2]" 1
53 1 19 ILE H 1 19 ILE MG 3.000 . 3.500 3.525 3.314 3.702 0.202 4 0 "[ . 1 . 2]" 1
54 1 19 ILE H 1 20 CYS H 3.000 . 4.500 4.272 4.146 4.378 . 0 0 "[ . 1 . 2]" 1
55 1 19 ILE H 1 20 CYS QB 4.000 . 5.300 5.565 5.447 5.714 0.414 4 0 "[ . 1 . 2]" 1
56 1 19 ILE HA 1 20 CYS H 2.500 . 2.900 2.115 2.070 2.168 . 0 0 "[ . 1 . 2]" 1
57 1 19 ILE HB 1 20 CYS H 4.000 . 5.000 4.342 4.068 4.458 . 0 0 "[ . 1 . 2]" 1
58 1 19 ILE QG 1 20 CYS H 4.000 . 5.000 4.380 4.073 4.917 . 0 0 "[ . 1 . 2]" 1
59 1 19 ILE MG 1 20 CYS H 2.500 . 2.900 2.716 2.328 2.928 0.028 12 0 "[ . 1 . 2]" 1
60 1 19 ILE MG 1 20 CYS QB 4.000 . 5.000 4.140 4.018 4.321 . 0 0 "[ . 1 . 2]" 1
61 1 19 ILE MG 1 21 ALA H 4.000 . 5.000 3.907 3.728 4.325 . 0 0 "[ . 1 . 2]" 1
62 1 19 ILE MG 1 24 GLY H 3.000 . 4.000 4.200 3.986 4.415 0.415 1 0 "[ . 1 . 2]" 1
63 1 19 ILE MG 1 25 ASN H 3.000 . 4.000 4.398 4.289 4.621 0.621 12 2 "[ . 1 + .- 2]" 1
64 1 19 ILE MG 1 26 ASN H 3.000 . 3.800 3.814 3.680 3.906 0.106 16 0 "[ . 1 . 2]" 1
65 1 19 ILE MG 1 27 ALA H 2.500 . 2.900 2.195 2.073 2.741 . 0 0 "[ . 1 . 2]" 1
66 1 19 ILE MG 1 28 GLU H 3.000 . 3.500 3.298 2.068 3.743 0.243 10 0 "[ . 1 . 2]" 1
67 1 20 CYS H 1 20 CYS HA 3.000 . 3.500 2.890 2.861 2.915 . 0 0 "[ . 1 . 2]" 1
68 1 20 CYS H 1 20 CYS QB 2.500 . 2.900 2.228 2.161 2.255 . 0 0 "[ . 1 . 2]" 1
69 1 20 CYS H 1 21 ALA H 4.000 . 5.000 4.619 4.416 4.653 . 0 0 "[ . 1 . 2]" 1
70 1 20 CYS H 1 22 ILE H 4.000 . 5.000 5.036 4.848 5.158 0.158 1 0 "[ . 1 . 2]" 1
71 1 20 CYS H 1 25 ASN H 4.000 . 5.000 3.442 3.209 4.123 . 0 0 "[ . 1 . 2]" 1
72 1 20 CYS H 1 26 ASN H 4.000 . 5.000 3.628 2.893 4.073 . 0 0 "[ . 1 . 2]" 1
73 1 20 CYS H 1 27 ALA H 4.000 . 5.000 3.709 3.402 5.134 0.134 5 0 "[ . 1 . 2]" 1
74 1 20 CYS H 1 57 CYS HA 4.000 . 6.600 6.924 6.759 7.048 0.448 8 0 "[ . 1 . 2]" 1
75 1 20 CYS HA 1 21 ALA H 2.500 . 2.900 2.292 2.111 2.346 . 0 0 "[ . 1 . 2]" 1
76 1 20 CYS HA 1 22 ILE H 4.000 . 5.000 3.838 3.493 3.895 . 0 0 "[ . 1 . 2]" 1
77 1 20 CYS QB 1 21 ALA H 3.000 . 3.500 3.554 3.484 3.802 0.302 1 0 "[ . 1 . 2]" 1
78 1 21 ALA H 1 21 ALA HA 3.000 . 3.500 2.872 2.815 2.896 . 0 0 "[ . 1 . 2]" 1
79 1 21 ALA H 1 21 ALA MB 2.500 . 2.900 2.226 2.186 2.246 . 0 0 "[ . 1 . 2]" 1
80 1 21 ALA H 1 22 ILE H 3.000 . 3.500 2.487 2.393 2.698 . 0 0 "[ . 1 . 2]" 1
81 1 21 ALA H 1 22 ILE HA 4.000 . 5.000 5.174 5.121 5.321 0.321 7 0 "[ . 1 . 2]" 1
82 1 21 ALA H 1 23 CYS H 4.000 . 5.000 4.863 4.795 5.137 0.137 1 0 "[ . 1 . 2]" 1
83 1 21 ALA HA 1 22 ILE H 3.000 . 3.500 3.369 3.337 3.389 . 0 0 "[ . 1 . 2]" 1
84 1 21 ALA MB 1 22 ILE H 2.500 . 2.900 3.016 2.957 3.113 0.213 4 0 "[ . 1 . 2]" 1
85 1 22 ILE H 1 22 ILE HA 3.000 . 3.500 2.953 2.935 2.968 . 0 0 "[ . 1 . 2]" 1
86 1 22 ILE H 1 22 ILE HB 2.500 . 2.900 2.483 2.371 2.535 . 0 0 "[ . 1 . 2]" 1
87 1 22 ILE H 1 22 ILE QG 3.000 . 3.500 2.942 2.730 3.016 . 0 0 "[ . 1 . 2]" 1
88 1 22 ILE H 1 22 ILE MG 2.500 . 4.000 3.826 3.797 3.859 . 0 0 "[ . 1 . 2]" 1
89 1 22 ILE H 1 23 CYS H 2.500 . 2.900 2.714 2.593 2.795 . 0 0 "[ . 1 . 2]" 1
90 1 22 ILE H 1 24 GLY H 3.000 . 3.500 3.023 2.928 3.303 . 0 0 "[ . 1 . 2]" 1
91 1 22 ILE H 1 25 ASN H 4.000 . 5.300 5.480 5.389 5.687 0.387 4 0 "[ . 1 . 2]" 1
92 1 22 ILE HA 1 23 CYS H 3.000 . 3.500 3.547 3.531 3.568 0.068 1 0 "[ . 1 . 2]" 1
93 1 22 ILE HB 1 23 CYS H 2.500 . 2.900 2.021 1.996 2.067 . 0 0 "[ . 1 . 2]" 1
94 1 22 ILE HB 1 24 GLY H 3.000 . 4.000 4.209 4.059 4.264 0.264 7 0 "[ . 1 . 2]" 1
95 1 22 ILE HB 1 27 ALA MB 4.000 . 6.100 6.267 5.789 7.088 0.988 1 3 "[+ . * 1- . 2]" 1
96 1 22 ILE QG 1 23 CYS H 3.000 . 4.000 4.005 3.838 4.051 0.051 7 0 "[ . 1 . 2]" 1
97 1 22 ILE MG 1 23 CYS H 2.500 . 2.900 2.487 2.389 2.742 . 0 0 "[ . 1 . 2]" 1
98 1 22 ILE MG 1 24 GLY H 4.000 . 5.000 4.433 4.340 4.665 . 0 0 "[ . 1 . 2]" 1
99 1 22 ILE MG 1 34 ASP H 4.000 . 5.000 5.030 4.830 5.205 0.205 16 0 "[ . 1 . 2]" 1
100 1 22 ILE MG 1 34 ASP QB 4.000 . 5.000 4.189 3.144 4.406 . 0 0 "[ . 1 . 2]" 1
101 1 22 ILE MG 1 35 MET H 4.000 . 5.000 5.241 5.100 5.388 0.388 12 0 "[ . 1 . 2]" 1
102 1 23 CYS H 1 23 CYS QB 2.500 . 2.900 2.720 2.585 2.761 . 0 0 "[ . 1 . 2]" 1
103 1 23 CYS H 1 24 GLY H 2.500 . 2.900 2.652 2.354 2.791 . 0 0 "[ . 1 . 2]" 1
104 1 23 CYS H 1 25 ASN H 3.000 . 4.100 4.324 3.972 4.498 0.398 6 0 "[ . 1 . 2]" 1
105 1 23 CYS H 1 26 ASN H 3.000 . 4.100 4.438 4.361 4.540 0.440 1 0 "[ . 1 . 2]" 1
106 1 23 CYS QB 1 24 GLY H 3.000 . 3.500 3.156 2.829 3.673 0.173 1 0 "[ . 1 . 2]" 1
107 1 23 CYS QB 1 25 ASN H 2.500 . 2.900 2.405 2.095 3.674 0.774 1 1 "[+ . 1 . 2]" 1
108 1 23 CYS QB 1 33 THR H 4.000 . 5.000 5.126 5.075 5.221 0.221 9 0 "[ . 1 . 2]" 1
109 1 23 CYS QB 1 34 ASP H 4.000 . 5.000 5.160 4.480 5.304 0.304 16 0 "[ . 1 . 2]" 1
110 1 24 GLY H 1 24 GLY QA 2.500 . 2.900 2.224 2.199 2.262 . 0 0 "[ . 1 . 2]" 1
111 1 24 GLY H 1 25 ASN H 2.500 . 2.900 2.929 2.689 3.058 0.158 11 0 "[ . 1 . 2]" 1
112 1 24 GLY QA 1 25 ASN H 2.500 . 2.900 2.958 2.847 3.007 0.107 1 0 "[ . 1 . 2]" 1
113 1 25 ASN H 1 25 ASN HA 2.500 . 2.900 2.894 2.856 2.983 0.083 16 0 "[ . 1 . 2]" 1
114 1 25 ASN H 1 25 ASN QB 2.500 . 2.900 2.953 2.766 3.333 0.433 20 0 "[ . 1 . 2]" 1
115 1 25 ASN H 1 26 ASN H 3.000 . 3.500 2.023 1.797 2.320 0.003 1 0 "[ . 1 . 2]" 1
116 1 25 ASN HA 1 26 ASN H 2.500 . 2.900 3.134 3.052 3.196 0.296 1 0 "[ . 1 . 2]" 1
117 1 25 ASN QB 1 26 ASN H 2.500 . 4.000 3.818 3.664 4.096 0.096 17 0 "[ . 1 . 2]" 1
118 1 26 ASN H 1 26 ASN HA 3.000 . 3.500 2.982 2.930 3.008 . 0 0 "[ . 1 . 2]" 1
119 1 26 ASN H 1 26 ASN QB 2.500 . 2.900 2.426 2.135 2.641 . 0 0 "[ . 1 . 2]" 1
120 1 26 ASN H 1 27 ALA H 4.000 . 5.000 2.423 2.158 3.917 . 0 0 "[ . 1 . 2]" 1
121 1 26 ASN HA 1 27 ALA H 2.500 . 3.400 3.241 2.998 3.486 0.086 7 0 "[ . 1 . 2]" 1
122 1 26 ASN QB 1 27 ALA H 3.000 . 3.500 3.259 2.015 3.594 0.094 14 0 "[ . 1 . 2]" 1
123 1 27 ALA H 1 28 GLU H 3.000 . 3.500 3.301 2.695 3.663 0.163 13 0 "[ . 1 . 2]" 1
124 1 27 ALA H 1 29 ASP H 4.000 . 5.000 4.647 4.022 5.262 0.262 18 0 "[ . 1 . 2]" 1
125 1 27 ALA H 1 68 ILE MD 4.000 . 5.300 5.704 5.443 6.369 1.069 16 4 "[ * - 1 * .+ 2]" 1
126 1 27 ALA MB 1 68 ILE MD 4.000 . 5.000 3.848 3.002 4.298 . 0 0 "[ . 1 . 2]" 1
127 1 28 GLU H 1 28 GLU HA 3.000 . 3.500 2.823 2.465 2.952 . 0 0 "[ . 1 . 2]" 1
128 1 28 GLU H 1 28 GLU QB 3.000 . 3.500 2.879 2.135 3.480 . 0 0 "[ . 1 . 2]" 1
129 1 28 GLU H 1 28 GLU QG 3.000 . 3.500 3.155 1.801 4.165 0.665 2 4 "[ + * - 1 . * 2]" 1
130 1 28 GLU H 1 68 ILE MD 4.000 . 5.000 4.563 3.508 5.085 0.085 19 0 "[ . 1 . 2]" 1
131 1 28 GLU HA 1 29 ASP H 3.000 . 3.500 3.494 3.363 3.583 0.083 4 0 "[ . 1 . 2]" 1
132 1 28 GLU QG 1 29 ASP H 3.000 . 3.500 3.240 2.174 3.823 0.323 1 0 "[ . 1 . 2]" 1
133 1 28 GLU QG 1 58 GLN QG 4.000 . 5.300 5.443 5.164 5.672 0.372 5 0 "[ . 1 . 2]" 1
134 1 28 GLU QG 1 68 ILE MD 4.000 . 5.000 3.167 2.475 4.010 . 0 0 "[ . 1 . 2]" 1
135 1 28 GLU QG 1 68 ILE MG 4.000 . 5.000 4.890 3.903 5.445 0.445 1 0 "[ . 1 . 2]" 1
136 1 29 ASP H 1 29 ASP HA 2.500 . 2.900 2.929 2.858 2.975 0.075 16 0 "[ . 1 . 2]" 1
137 1 29 ASP H 1 29 ASP QB 2.500 . 2.900 2.735 2.345 3.076 0.176 12 0 "[ . 1 . 2]" 1
138 1 30 TYR H 1 30 TYR QB 2.500 . 2.900 2.408 2.266 2.630 . 0 0 "[ . 1 . 2]" 1
139 1 30 TYR H 1 32 HIS H 4.000 . 5.000 5.146 4.146 5.504 0.504 15 1 "[ . 1 + 2]" 1
140 1 31 LYS H 1 32 HIS H 4.000 . 5.000 2.915 2.205 3.890 . 0 0 "[ . 1 . 2]" 1
141 1 31 LYS H 1 34 ASP H 4.000 . 5.500 5.642 5.468 5.928 0.428 1 0 "[ . 1 . 2]" 1
142 1 31 LYS HA 1 32 HIS H 4.000 . 5.000 2.725 2.311 2.961 . 0 0 "[ . 1 . 2]" 1
143 1 31 LYS HA 1 33 THR H 3.000 . 3.500 3.595 3.432 3.700 0.200 1 0 "[ . 1 . 2]" 1
144 1 31 LYS HA 1 34 ASP H 3.000 . 3.500 3.440 3.279 3.692 0.192 7 0 "[ . 1 . 2]" 1
145 1 31 LYS QB 1 32 HIS H 4.000 . 5.000 3.881 3.761 3.938 . 0 0 "[ . 1 . 2]" 1
146 1 31 LYS QG 1 32 HIS H 4.000 . 5.000 4.487 4.351 4.525 . 0 0 "[ . 1 . 2]" 1
147 1 32 HIS HA 1 33 THR H 3.000 . 3.500 3.506 3.405 3.534 0.034 2 0 "[ . 1 . 2]" 1
148 1 32 HIS HA 1 34 ASP H 3.000 . 3.500 3.810 3.707 3.957 0.457 1 0 "[ . 1 . 2]" 1
149 1 32 HIS QB 1 33 THR H 3.000 . 3.500 2.792 2.627 3.117 . 0 0 "[ . 1 . 2]" 1
150 1 32 HIS QB 1 34 ASP H 3.000 . 5.000 4.422 4.273 4.664 . 0 0 "[ . 1 . 2]" 1
151 1 32 HIS QB 1 35 MET H 4.000 . 5.000 5.143 4.858 5.238 0.238 12 0 "[ . 1 . 2]" 1
152 1 33 THR H 1 33 THR HG1 3.000 . 3.500 2.040 1.773 2.497 0.027 19 0 "[ . 1 . 2]" 1
153 1 33 THR H 1 34 ASP H 2.500 . 2.900 2.444 2.290 2.519 . 0 0 "[ . 1 . 2]" 1
154 1 33 THR H 1 34 ASP HA 4.000 . 5.000 4.949 4.861 5.009 0.009 5 0 "[ . 1 . 2]" 1
155 1 33 THR H 1 35 MET H 4.000 . 5.000 4.395 4.180 4.541 . 0 0 "[ . 1 . 2]" 1
156 1 33 THR HA 1 34 ASP H 4.000 . 5.000 3.381 3.328 3.444 . 0 0 "[ . 1 . 2]" 1
157 1 33 THR HB 1 34 ASP H 4.000 . 5.000 4.128 3.942 4.427 . 0 0 "[ . 1 . 2]" 1
158 1 33 THR HG1 1 34 ASP H 3.000 . 3.500 3.045 2.394 3.562 0.062 12 0 "[ . 1 . 2]" 1
159 1 33 THR HG1 1 35 MET H 4.000 . 5.000 4.724 4.275 5.051 0.051 19 0 "[ . 1 . 2]" 1
160 1 34 ASP H 1 34 ASP QB 2.500 . 2.900 2.256 2.208 2.352 . 0 0 "[ . 1 . 2]" 1
161 1 34 ASP H 1 35 MET H 2.500 . 2.900 2.591 2.525 2.668 . 0 0 "[ . 1 . 2]" 1
162 1 34 ASP HA 1 35 MET H 3.000 . 3.500 3.466 3.300 3.528 0.028 3 0 "[ . 1 . 2]" 1
163 1 34 ASP QB 1 35 MET H 3.000 . 3.500 2.831 2.594 3.265 . 0 0 "[ . 1 . 2]" 1
164 1 35 MET H 1 35 MET HA 2.500 . 2.900 2.864 2.834 2.974 0.074 5 0 "[ . 1 . 2]" 1
165 1 35 MET H 1 35 MET QB 2.500 . 2.900 2.339 2.289 2.468 . 0 0 "[ . 1 . 2]" 1
166 1 35 MET H 1 35 MET ME 4.000 . 5.000 4.583 3.022 5.039 0.039 6 0 "[ . 1 . 2]" 1
167 1 35 MET H 1 35 MET QG 3.000 . 3.500 2.507 2.231 3.174 . 0 0 "[ . 1 . 2]" 1
168 1 35 MET HA 1 36 ASP H 4.000 . 5.000 3.079 2.148 3.545 . 0 0 "[ . 1 . 2]" 1
169 1 36 ASP HA 1 37 LEU H 2.500 . 2.900 2.205 2.134 2.482 . 0 0 "[ . 1 . 2]" 1
170 1 36 ASP QB 1 37 LEU H 4.000 . 5.000 3.399 2.200 4.013 . 0 0 "[ . 1 . 2]" 1
171 1 37 LEU H 1 37 LEU HA 3.000 . 3.500 2.915 2.880 2.977 . 0 0 "[ . 1 . 2]" 1
172 1 37 LEU H 1 37 LEU QB 3.000 . 3.500 2.505 2.343 2.625 . 0 0 "[ . 1 . 2]" 1
173 1 37 LEU H 1 37 LEU QD 4.000 . 5.000 3.100 2.717 3.623 . 0 0 "[ . 1 . 2]" 1
174 1 37 LEU H 1 37 LEU HG 3.000 . 3.500 2.401 2.042 3.217 . 0 0 "[ . 1 . 2]" 1
175 1 37 LEU HA 1 38 THR H 3.000 . 3.500 2.330 2.086 3.098 . 0 0 "[ . 1 . 2]" 1
176 1 37 LEU QB 1 38 THR H 4.000 . 5.000 3.071 2.618 3.647 . 0 0 "[ . 1 . 2]" 1
177 1 37 LEU QD 1 38 THR H 4.000 . 5.000 3.697 3.409 4.271 . 0 0 "[ . 1 . 2]" 1
178 1 37 LEU HG 1 38 THR H 4.000 . 5.000 4.988 4.576 5.191 0.191 3 0 "[ . 1 . 2]" 1
179 1 38 THR H 1 38 THR HG1 4.000 . 5.000 2.359 1.980 2.859 . 0 0 "[ . 1 . 2]" 1
180 1 40 THR HB 1 41 ASP H 4.000 . 5.000 3.425 2.414 4.295 . 0 0 "[ . 1 . 2]" 1
181 1 41 ASP HA 1 42 ARG H 4.000 . 5.000 2.303 2.127 3.097 . 0 0 "[ . 1 . 2]" 1
182 1 42 ARG H 1 42 ARG QG 4.000 . 5.000 2.741 2.270 4.020 . 0 0 "[ . 1 . 2]" 1
183 1 42 ARG HA 1 43 ASP H 4.000 . 5.000 2.591 2.134 3.555 . 0 0 "[ . 1 . 2]" 1
184 1 43 ASP HA 1 44 TYR H 2.500 . 2.900 2.236 2.091 3.074 0.174 8 0 "[ . 1 . 2]" 1
185 1 43 ASP QB 1 44 TYR H 3.000 . 3.500 3.264 2.280 3.839 0.339 5 0 "[ . 1 . 2]" 1
186 1 44 TYR H 1 44 TYR HA 3.000 . 3.500 2.860 2.809 2.931 . 0 0 "[ . 1 . 2]" 1
187 1 44 TYR H 1 44 TYR QB 2.500 . 2.900 2.371 2.220 2.484 . 0 0 "[ . 1 . 2]" 1
188 1 44 TYR HA 1 45 LYS H 4.000 . 5.000 2.734 2.154 3.569 . 0 0 "[ . 1 . 2]" 1
189 1 49 SER H 1 50 TYR H 4.000 . 5.000 3.666 2.641 4.603 . 0 0 "[ . 1 . 2]" 1
190 1 49 SER H 1 50 TYR QB 4.000 . 5.000 4.969 4.376 5.218 0.218 13 0 "[ . 1 . 2]" 1
191 1 50 TYR H 1 50 TYR QB 3.000 . 3.500 2.632 2.167 2.895 . 0 0 "[ . 1 . 2]" 1
192 1 50 TYR H 1 51 HIS H 4.000 . 5.000 3.834 1.801 4.544 . 0 0 "[ . 1 . 2]" 1
193 1 50 TYR H 1 52 LYS H 4.000 . 5.000 4.605 2.237 5.484 0.484 11 0 "[ . 1 . 2]" 1
194 1 50 TYR H 1 58 GLN HA 4.000 . 5.000 5.052 4.664 5.380 0.380 12 0 "[ . 1 . 2]" 1
195 1 50 TYR QB 1 51 HIS H 3.000 . 3.500 2.807 2.229 3.609 0.109 18 0 "[ . 1 . 2]" 1
196 1 51 HIS H 1 52 LYS H 4.000 . 5.000 2.726 1.657 3.896 0.143 17 0 "[ . 1 . 2]" 1
197 1 52 LYS H 1 52 LYS HA 3.000 . 3.500 2.721 2.265 2.888 . 0 0 "[ . 1 . 2]" 1
198 1 52 LYS H 1 52 LYS QB 2.500 . 2.900 2.573 2.338 3.282 0.382 14 0 "[ . 1 . 2]" 1
199 1 52 LYS H 1 52 LYS QE 3.000 . 4.300 4.465 4.346 4.714 0.414 17 0 "[ . 1 . 2]" 1
200 1 52 LYS H 1 52 LYS QG 4.000 . 5.000 2.328 2.170 2.583 . 0 0 "[ . 1 . 2]" 1
201 1 52 LYS H 1 53 CYS H 3.000 . 3.500 3.086 2.686 3.740 0.240 18 0 "[ . 1 . 2]" 1
202 1 52 LYS QB 1 53 CYS H 3.000 . 3.500 2.910 1.828 3.884 0.384 18 0 "[ . 1 . 2]" 1
203 1 53 CYS H 1 53 CYS QB 3.000 . 3.500 2.416 2.081 2.889 . 0 0 "[ . 1 . 2]" 1
204 1 53 CYS H 1 54 SER H 4.000 . 5.000 3.908 1.690 4.639 0.110 3 0 "[ . 1 . 2]" 1
205 1 53 CYS QB 1 54 SER H 3.000 . 3.500 2.612 1.869 3.598 0.098 3 0 "[ . 1 . 2]" 1
206 1 54 SER H 1 54 SER HA 3.000 . 3.500 2.783 2.283 2.962 . 0 0 "[ . 1 . 2]" 1
207 1 54 SER H 1 54 SER QB 2.500 . 2.900 2.583 2.223 3.139 0.239 6 0 "[ . 1 . 2]" 1
208 1 54 SER H 1 55 ASP H 3.000 . 3.500 3.001 1.742 3.863 0.363 5 0 "[ . 1 . 2]" 1
209 1 54 SER H 1 57 CYS H 4.000 . 5.000 5.010 4.150 5.826 0.826 6 3 "[ .+ -* . 2]" 1
210 1 54 SER H 1 66 LEU QD 4.000 . 5.000 5.034 4.495 5.449 0.449 3 0 "[ . 1 . 2]" 1
211 1 54 SER HA 1 55 ASP H 4.000 . 5.000 2.952 2.273 3.566 . 0 0 "[ . 1 . 2]" 1
212 1 54 SER QB 1 55 ASP H 3.000 . 3.500 3.439 2.027 3.908 0.408 9 0 "[ . 1 . 2]" 1
213 1 54 SER QB 1 69 HIS H 3.000 . 3.500 3.581 3.502 3.624 0.124 4 0 "[ . 1 . 2]" 1
214 1 55 ASP H 1 55 ASP HA 3.000 . 3.500 2.632 2.254 2.971 . 0 0 "[ . 1 . 2]" 1
215 1 55 ASP H 1 55 ASP QB 2.500 . 2.900 2.732 2.144 3.445 0.545 14 1 "[ . 1 +. 2]" 1
216 1 55 ASP H 1 56 LEU H 3.000 . 3.500 2.654 1.655 2.920 0.145 13 0 "[ . 1 . 2]" 1
217 1 55 ASP H 1 56 LEU QB 4.000 . 5.000 4.895 3.946 5.239 0.239 1 0 "[ . 1 . 2]" 1
218 1 55 ASP H 1 56 LEU HG 4.000 . 5.000 4.227 2.967 5.193 0.193 1 0 "[ . 1 . 2]" 1
219 1 55 ASP H 1 57 CYS H 4.000 . 5.000 4.064 2.922 4.677 . 0 0 "[ . 1 . 2]" 1
220 1 55 ASP HA 1 56 LEU H 4.000 . 5.000 3.281 2.579 3.570 . 0 0 "[ . 1 . 2]" 1
221 1 55 ASP QB 1 56 LEU H 3.000 . 3.500 3.156 1.893 3.937 0.437 19 0 "[ . 1 . 2]" 1
222 1 55 ASP QB 1 57 CYS H 4.000 . 5.000 4.774 2.855 5.450 0.450 19 0 "[ . 1 . 2]" 1
223 1 56 LEU H 1 56 LEU HA 3.000 . 3.500 2.776 2.259 2.870 . 0 0 "[ . 1 . 2]" 1
224 1 56 LEU H 1 56 LEU QB 2.500 . 2.900 2.770 2.429 3.409 0.509 8 1 "[ . + 1 . 2]" 1
225 1 56 LEU H 1 56 LEU QD 2.500 . 2.900 3.023 2.682 3.416 0.516 20 1 "[ . 1 . +]" 1
226 1 56 LEU H 1 56 LEU HG 3.000 . 3.500 2.205 1.991 2.569 . 0 0 "[ . 1 . 2]" 1
227 1 56 LEU H 1 57 CYS H 2.500 . 2.900 2.503 1.659 3.001 0.141 1 0 "[ . 1 . 2]" 1
228 1 56 LEU H 1 57 CYS QB 4.000 . 5.000 4.307 3.267 4.808 . 0 0 "[ . 1 . 2]" 1
229 1 56 LEU H 1 58 GLN HA 4.000 . 6.000 6.068 5.119 6.507 0.507 2 1 "[ + . 1 . 2]" 1
230 1 56 LEU QB 1 57 CYS H 3.000 . 3.500 2.699 2.000 3.922 0.422 1 0 "[ . 1 . 2]" 1
231 1 56 LEU QD 1 57 CYS H 3.000 . 4.000 3.797 2.638 4.290 0.290 2 0 "[ . 1 . 2]" 1
232 1 56 LEU HG 1 57 CYS H 3.000 . 4.000 3.731 1.970 4.485 0.485 2 0 "[ . 1 . 2]" 1
233 1 57 CYS H 1 57 CYS QB 2.500 . 2.900 2.189 2.088 2.259 . 0 0 "[ . 1 . 2]" 1
234 1 57 CYS H 1 58 GLN HA 4.000 . 5.000 5.009 4.948 5.163 0.163 1 0 "[ . 1 . 2]" 1
235 1 57 CYS H 1 60 CYS H 3.000 . 4.800 5.124 5.030 5.224 0.424 14 0 "[ . 1 . 2]" 1
236 1 57 CYS HA 1 58 GLN H 4.000 . 5.000 2.141 2.081 2.182 . 0 0 "[ . 1 . 2]" 1
237 1 58 GLN H 1 58 GLN QG 4.000 . 5.000 2.051 1.863 2.290 . 0 0 "[ . 1 . 2]" 1
238 1 58 GLN H 1 59 TYR QB 4.000 . 5.000 4.417 4.246 4.899 . 0 0 "[ . 1 . 2]" 1
239 1 58 GLN HA 1 59 TYR H 3.000 . 3.500 3.525 3.491 3.608 0.108 1 0 "[ . 1 . 2]" 1
240 1 58 GLN HA 1 60 CYS H 3.000 . 4.000 4.043 3.987 4.120 0.120 17 0 "[ . 1 . 2]" 1
241 1 58 GLN HA 1 63 GLN H 4.000 . 5.000 5.129 5.031 5.184 0.184 15 0 "[ . 1 . 2]" 1
242 1 58 GLN QG 1 59 TYR H 4.000 . 5.000 2.443 2.031 4.174 . 0 0 "[ . 1 . 2]" 1
243 1 59 TYR H 1 59 TYR HA 2.500 . 2.900 2.857 2.814 2.886 . 0 0 "[ . 1 . 2]" 1
244 1 59 TYR H 1 59 TYR QB 2.500 . 2.900 2.106 2.012 2.456 . 0 0 "[ . 1 . 2]" 1
245 1 59 TYR H 1 60 CYS H 2.500 . 2.900 2.555 2.466 2.620 . 0 0 "[ . 1 . 2]" 1
246 1 59 TYR H 1 60 CYS QB 3.000 . 4.000 4.318 4.261 4.392 0.392 1 0 "[ . 1 . 2]" 1
247 1 59 TYR H 1 61 ARG H 3.000 . 4.000 4.176 4.125 4.260 0.260 1 0 "[ . 1 . 2]" 1
248 1 59 TYR HA 1 60 CYS H 3.000 . 3.500 3.488 3.448 3.515 0.015 9 0 "[ . 1 . 2]" 1
249 1 59 TYR QB 1 60 CYS H 2.500 . 2.900 2.982 2.876 3.079 0.179 12 0 "[ . 1 . 2]" 1
250 1 60 CYS H 1 60 CYS HA 2.500 . 2.900 2.796 2.783 2.827 . 0 0 "[ . 1 . 2]" 1
251 1 60 CYS H 1 60 CYS QB 2.500 . 2.900 2.115 2.092 2.151 . 0 0 "[ . 1 . 2]" 1
252 1 60 CYS H 1 61 ARG H 2.500 . 2.900 2.617 2.525 2.683 . 0 0 "[ . 1 . 2]" 1
253 1 60 CYS H 1 61 ARG QG 3.000 . 4.300 3.990 3.767 4.170 . 0 0 "[ . 1 . 2]" 1
254 1 60 CYS H 1 63 GLN H 4.000 . 5.000 5.125 4.978 5.252 0.252 3 0 "[ . 1 . 2]" 1
255 1 60 CYS H 1 64 LYS QD 4.000 . 5.300 5.597 5.438 5.802 0.502 9 1 "[ . +1 . 2]" 1
256 1 60 CYS HA 1 61 ARG H 3.000 . 3.500 3.456 3.423 3.506 0.006 13 0 "[ . 1 . 2]" 1
257 1 60 CYS QB 1 61 ARG H 2.500 . 2.900 2.927 2.835 3.052 0.152 15 0 "[ . 1 . 2]" 1
258 1 61 ARG H 1 61 ARG HA 2.500 . 2.900 2.801 2.772 2.822 . 0 0 "[ . 1 . 2]" 1
259 1 61 ARG H 1 61 ARG QB 3.000 . 3.500 2.429 2.355 2.493 . 0 0 "[ . 1 . 2]" 1
260 1 61 ARG H 1 61 ARG QD 3.000 . 3.500 3.690 3.553 4.081 0.581 13 1 "[ . 1 + . 2]" 1
261 1 61 ARG H 1 61 ARG QG 2.500 . 2.900 2.154 2.019 2.255 . 0 0 "[ . 1 . 2]" 1
262 1 61 ARG HA 1 62 TYR H 3.000 . 3.500 3.533 3.511 3.560 0.060 3 0 "[ . 1 . 2]" 1
263 1 61 ARG QG 1 62 TYR H 3.000 . 4.000 4.116 4.029 4.240 0.240 12 0 "[ . 1 . 2]" 1
264 1 62 TYR H 1 62 TYR HA 2.500 . 2.900 2.924 2.893 2.973 0.073 15 0 "[ . 1 . 2]" 1
265 1 62 TYR H 1 62 TYR QB 2.500 . 2.900 2.402 2.306 2.520 . 0 0 "[ . 1 . 2]" 1
266 1 62 TYR H 1 63 GLN H 2.500 . 2.900 2.423 2.137 2.560 . 0 0 "[ . 1 . 2]" 1
267 1 62 TYR H 1 64 LYS H 4.000 . 5.600 5.831 5.699 5.982 0.382 1 0 "[ . 1 . 2]" 1
268 1 62 TYR HA 1 63 GLN H 3.000 . 3.500 3.549 3.540 3.563 0.063 16 0 "[ . 1 . 2]" 1
269 1 62 TYR QB 1 63 GLN H 2.500 . 2.900 2.267 2.183 2.503 . 0 0 "[ . 1 . 2]" 1
270 1 63 GLN H 1 63 GLN HA 2.500 . 2.900 2.962 2.946 2.984 0.084 15 0 "[ . 1 . 2]" 1
271 1 63 GLN H 1 63 GLN QB 2.500 . 2.900 2.653 2.485 2.723 . 0 0 "[ . 1 . 2]" 1
272 1 63 GLN H 1 63 GLN QG 3.000 . 3.500 3.204 2.902 3.577 0.077 1 0 "[ . 1 . 2]" 1
273 1 63 GLN H 1 64 LYS H 4.000 . 5.000 4.085 4.013 4.171 . 0 0 "[ . 1 . 2]" 1
274 1 63 GLN HA 1 64 LYS H 2.500 . 2.900 2.109 2.075 2.160 . 0 0 "[ . 1 . 2]" 1
275 1 64 LYS H 1 64 LYS QB 2.500 . 2.900 2.533 2.389 2.660 . 0 0 "[ . 1 . 2]" 1
276 1 64 LYS H 1 64 LYS QD 3.000 . 3.500 3.288 2.651 3.664 0.164 5 0 "[ . 1 . 2]" 1
277 1 64 LYS H 1 65 ASP H 4.000 . 5.000 4.570 4.507 4.618 . 0 0 "[ . 1 . 2]" 1
278 1 64 LYS HA 1 65 ASP H 2.500 . 2.900 2.107 2.034 2.181 . 0 0 "[ . 1 . 2]" 1
279 1 64 LYS QB 1 65 ASP H 2.500 . 2.900 2.932 2.777 3.050 0.150 9 0 "[ . 1 . 2]" 1
280 1 64 LYS QD 1 65 ASP H 3.000 . 3.500 3.589 3.344 3.782 0.282 11 0 "[ . 1 . 2]" 1
281 1 64 LYS QD 1 67 ALA H 2.500 . 2.900 2.105 1.996 2.233 . 0 0 "[ . 1 . 2]" 1
282 1 64 LYS QD 1 68 ILE H 3.000 . 3.500 2.535 2.311 2.732 . 0 0 "[ . 1 . 2]" 1
283 1 64 LYS QD 1 69 HIS H 4.000 . 5.000 4.948 4.542 5.280 0.280 19 0 "[ . 1 . 2]" 1
284 1 65 ASP H 1 65 ASP QB 3.000 . 3.500 2.889 2.751 3.019 . 0 0 "[ . 1 . 2]" 1
285 1 65 ASP H 1 66 LEU QD 4.000 . 5.000 3.792 2.605 4.041 . 0 0 "[ . 1 . 2]" 1
286 1 65 ASP QB 1 66 LEU H 3.000 . 3.800 3.728 3.530 3.929 0.129 2 0 "[ . 1 . 2]" 1
287 1 65 ASP QB 1 68 ILE H 4.000 . 5.000 4.149 3.867 4.339 . 0 0 "[ . 1 . 2]" 1
288 1 65 ASP QB 1 69 HIS H 4.000 . 5.000 5.229 5.071 5.405 0.405 12 0 "[ . 1 . 2]" 1
289 1 66 LEU H 1 66 LEU HA 3.000 . 3.500 2.803 2.754 2.885 . 0 0 "[ . 1 . 2]" 1
290 1 66 LEU H 1 66 LEU QB 2.500 . 2.900 2.369 2.229 2.454 . 0 0 "[ . 1 . 2]" 1
291 1 66 LEU H 1 66 LEU QD 3.000 . 3.500 2.960 2.027 3.110 . 0 0 "[ . 1 . 2]" 1
292 1 66 LEU H 1 66 LEU HG 3.000 . 3.500 2.505 2.295 3.641 0.141 14 0 "[ . 1 . 2]" 1
293 1 66 LEU H 1 67 ALA H 3.000 . 3.500 2.961 2.673 3.080 . 0 0 "[ . 1 . 2]" 1
294 1 66 LEU H 1 68 ILE H 4.000 . 5.000 5.066 4.896 5.149 0.149 5 0 "[ . 1 . 2]" 1
295 1 66 LEU QB 1 67 ALA H 3.000 . 3.500 3.456 3.385 3.585 0.085 12 0 "[ . 1 . 2]" 1
296 1 66 LEU QD 1 67 ALA H 3.000 . 3.500 3.531 3.503 3.584 0.084 1 0 "[ . 1 . 2]" 1
297 1 66 LEU QD 1 68 ILE H 3.000 . 3.500 1.976 1.908 2.045 . 0 0 "[ . 1 . 2]" 1
298 1 66 LEU QD 1 69 HIS H 4.000 . 5.000 1.878 1.804 2.003 . 0 0 "[ . 1 . 2]" 1
299 1 67 ALA H 1 67 ALA HA 3.000 . 3.500 2.825 2.805 2.851 . 0 0 "[ . 1 . 2]" 1
300 1 67 ALA H 1 68 ILE H 3.000 . 3.500 2.661 2.606 2.758 . 0 0 "[ . 1 . 2]" 1
301 1 67 ALA H 1 68 ILE HA 4.000 . 5.000 5.233 5.168 5.285 0.285 5 0 "[ . 1 . 2]" 1
302 1 67 ALA H 1 68 ILE QG 3.000 . 3.500 3.673 3.632 3.742 0.242 1 0 "[ . 1 . 2]" 1
303 1 67 ALA HA 1 68 ILE H 4.000 . 5.000 3.569 3.552 3.596 . 0 0 "[ . 1 . 2]" 1
304 1 68 ILE H 1 68 ILE HA 3.000 . 3.500 2.807 2.771 2.861 . 0 0 "[ . 1 . 2]" 1
305 1 68 ILE H 1 68 ILE MD 3.000 . 3.500 3.676 3.629 3.731 0.231 19 0 "[ . 1 . 2]" 1
306 1 68 ILE H 1 68 ILE QG 2.500 . 2.900 1.977 1.908 2.046 . 0 0 "[ . 1 . 2]" 1
307 1 68 ILE H 1 68 ILE MG 4.000 . 5.000 2.655 2.449 2.893 . 0 0 "[ . 1 . 2]" 1
308 1 68 ILE H 1 69 HIS H 3.000 . 3.500 3.065 2.787 3.492 . 0 0 "[ . 1 . 2]" 1
309 1 68 ILE MD 1 69 HIS H 3.000 . 3.500 2.958 2.153 3.527 0.027 2 0 "[ . 1 . 2]" 1
310 1 68 ILE QG 1 69 HIS H 2.500 . 2.900 1.879 1.805 2.005 . 0 0 "[ . 1 . 2]" 1
311 1 68 ILE MG 1 69 HIS H 4.000 . 5.000 4.016 3.698 4.172 . 0 0 "[ . 1 . 2]" 1
312 1 69 HIS H 1 69 HIS HA 3.000 . 3.500 2.828 2.777 2.899 . 0 0 "[ . 1 . 2]" 1
313 1 69 HIS H 1 69 HIS QB 3.000 . 3.500 2.219 2.132 2.252 . 0 0 "[ . 1 . 2]" 1
314 1 86 GLY QA 1 87 TYR H 2.500 . 2.900 2.573 2.190 2.906 0.006 10 0 "[ . 1 . 2]" 1
315 1 87 TYR H 1 87 TYR HA 2.500 . 2.900 2.834 2.287 2.924 0.024 14 0 "[ . 1 . 2]" 1
316 1 87 TYR H 1 87 TYR QB 2.500 . 2.900 2.524 2.228 2.939 0.039 18 0 "[ . 1 . 2]" 1
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