Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424703 | 2g31 RC | 7067 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2g31
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 358
_Distance_constraint_stats_list.Viol_count 1007
_Distance_constraint_stats_list.Viol_total 1731.758
_Distance_constraint_stats_list.Viol_max 1.542
_Distance_constraint_stats_list.Viol_rms 0.0629
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0121
_Distance_constraint_stats_list.Viol_average_violations_only 0.0860
_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 ARG 0.428 0.110 11 0 "[ . 1 . 2]"
1 2 ILE 0.615 0.110 11 0 "[ . 1 . 2]"
1 3 TYR 1.418 0.142 15 0 "[ . 1 . 2]"
1 4 LYS 11.703 1.542 10 9 "[ * * + -***** 2]"
1 5 GLY 0.725 0.199 15 0 "[ . 1 . 2]"
1 6 VAL 1.915 0.354 3 0 "[ . 1 . 2]"
1 7 ILE 10.894 1.542 10 9 "[ * * + -***** 2]"
1 8 GLN 0.545 0.246 4 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.656 0.140 2 0 "[ . 1 . 2]"
1 11 GLN 0.398 0.140 2 0 "[ . 1 . 2]"
1 12 LYS 0.344 0.071 12 0 "[ . 1 . 2]"
1 13 SER 0.280 0.041 16 0 "[ . 1 . 2]"
1 14 ASP 7.370 0.747 17 4 "[ . 1 -* . + *]"
1 15 GLU 10.240 0.747 17 4 "[ . 1 -* . + *]"
1 16 GLY 2.872 0.307 6 0 "[ . 1 . 2]"
1 17 HIS 3.297 0.254 18 0 "[ . 1 . 2]"
1 19 PHE 2.520 0.385 17 0 "[ . 1 . 2]"
1 20 ARG 1.600 0.385 17 0 "[ . 1 . 2]"
1 21 ALA 6.568 1.314 3 4 "[ + . * *1 - 2]"
1 22 TYR 3.984 0.321 13 0 "[ . 1 . 2]"
1 23 LEU 1.303 0.291 10 0 "[ . 1 . 2]"
1 24 GLU 5.317 1.314 3 4 "[ + . * *1 - 2]"
1 25 SER 0.678 0.034 12 0 "[ . 1 . 2]"
1 26 GLU 0.130 0.026 10 0 "[ . 1 . 2]"
1 27 VAL 0.140 0.026 10 0 "[ . 1 . 2]"
1 28 ALA 0.710 0.108 2 0 "[ . 1 . 2]"
1 29 ILE 1.764 0.135 12 0 "[ . 1 . 2]"
1 30 SER 1.073 0.135 12 0 "[ . 1 . 2]"
1 31 GLU 0.374 0.058 15 0 "[ . 1 . 2]"
1 32 GLU 0.411 0.058 15 0 "[ . 1 . 2]"
1 33 LEU 2.292 0.124 16 0 "[ . 1 . 2]"
1 34 VAL 9.571 0.535 14 2 "[ - 1 +. 2]"
1 35 GLN 4.125 0.535 14 2 "[ - 1 +. 2]"
1 36 LYS 1.123 0.094 12 0 "[ . 1 . 2]"
1 37 TYR 1.598 0.115 20 0 "[ . 1 . 2]"
1 38 SER 7.101 0.210 20 0 "[ . 1 . 2]"
1 39 ASN 6.113 0.182 16 0 "[ . 1 . 2]"
1 40 SER 3.217 0.157 15 0 "[ . 1 . 2]"
1 41 ALA 1.225 0.093 8 0 "[ . 1 . 2]"
1 42 LEU 3.348 0.157 15 0 "[ . 1 . 2]"
1 43 GLY 2.664 0.145 11 0 "[ . 1 . 2]"
1 44 HIS 8.675 0.459 16 0 "[ . 1 . 2]"
1 45 VAL 1.031 0.223 10 0 "[ . 1 . 2]"
1 46 ASN 4.108 0.210 20 0 "[ . 1 . 2]"
1 47 CYS 1.438 0.140 6 0 "[ . 1 . 2]"
1 48 THR 3.512 0.232 13 0 "[ . 1 . 2]"
1 49 ILE 3.588 0.265 20 0 "[ . 1 . 2]"
1 50 LYS 0.219 0.045 19 0 "[ . 1 . 2]"
1 51 GLU 0.309 0.171 17 0 "[ . 1 . 2]"
1 52 LEU 0.505 0.171 17 0 "[ . 1 . 2]"
1 53 ARG 0.070 0.042 11 0 "[ . 1 . 2]"
1 54 ARG 0.750 0.115 9 0 "[ . 1 . 2]"
1 55 LEU 0.044 0.044 19 0 "[ . 1 . 2]"
1 56 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 LEU 3.741 0.226 14 0 "[ . 1 . 2]"
1 58 VAL 2.752 0.438 19 0 "[ . 1 . 2]"
1 59 ASP 6.892 0.438 19 0 "[ . 1 . 2]"
1 60 ASP 2.681 0.184 20 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 ARG H1 1 1 ARG HB3 . . 5.500 3.601 2.711 4.196 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG H1 1 2 ILE H . . 4.000 2.640 1.905 4.110 0.110 11 0 "[ . 1 . 2]" 1
3 1 1 ARG H1 1 2 ILE HA . . 5.500 4.608 4.145 5.494 . 0 0 "[ . 1 . 2]" 1
4 1 1 ARG H1 1 4 LYS H . . 5.500 5.081 3.315 5.524 0.024 16 0 "[ . 1 . 2]" 1
5 1 1 ARG HA 1 2 ILE H . . 3.500 3.155 2.279 3.604 0.104 9 0 "[ . 1 . 2]" 1
6 1 1 ARG HB3 1 2 ILE H . . 5.500 3.690 1.941 4.480 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE H 1 2 ILE HB . . 3.500 3.074 2.334 3.569 0.069 2 0 "[ . 1 . 2]" 1
8 1 2 ILE H 1 2 ILE MD . . 4.000 3.142 1.802 3.942 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE H 1 2 ILE HG13 . . 4.000 2.968 1.946 4.001 0.001 15 0 "[ . 1 . 2]" 1
10 1 2 ILE H 1 3 TYR H . . 3.500 3.069 2.440 3.445 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE MD 1 3 TYR H . . 5.500 4.504 1.933 5.495 . 0 0 "[ . 1 . 2]" 1
12 1 3 TYR H 1 3 TYR HD1 . . 5.500 4.465 3.179 5.351 . 0 0 "[ . 1 . 2]" 1
13 1 3 TYR H 1 4 LYS H . . 5.500 2.272 1.890 3.800 . 0 0 "[ . 1 . 2]" 1
14 1 3 TYR HA 1 4 LYS H . . 3.500 3.569 3.520 3.642 0.142 15 0 "[ . 1 . 2]" 1
15 1 3 TYR HD1 1 4 LYS H . . 5.500 4.957 3.130 5.538 0.038 1 0 "[ . 1 . 2]" 1
16 1 4 LYS H 1 4 LYS HB3 . . 4.000 3.171 2.691 3.676 . 0 0 "[ . 1 . 2]" 1
17 1 4 LYS H 1 5 GLY H . . 4.000 3.689 2.141 4.023 0.023 13 0 "[ . 1 . 2]" 1
18 1 4 LYS HA 1 5 GLY H . . 3.500 2.947 2.435 3.518 0.018 18 0 "[ . 1 . 2]" 1
19 1 4 LYS HA 1 7 ILE H . . 5.500 3.971 3.110 4.704 . 0 0 "[ . 1 . 2]" 1
20 1 4 LYS HA 1 8 GLN H . . 5.500 5.297 4.144 5.507 0.007 16 0 "[ . 1 . 2]" 1
21 1 4 LYS HB3 1 5 GLY H . . 5.500 3.651 1.947 4.710 . 0 0 "[ . 1 . 2]" 1
22 1 4 LYS HB3 1 6 VAL H . . 5.500 4.409 3.063 5.464 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS HB3 1 7 ILE H . . 4.000 4.375 3.253 5.542 1.542 10 9 "[ * * + -***** 2]" 1
24 1 5 GLY H 1 6 VAL H . . 3.500 2.715 2.045 3.410 . 0 0 "[ . 1 . 2]" 1
25 1 5 GLY H 1 6 VAL MG1 . . 5.500 4.191 3.243 5.699 0.199 15 0 "[ . 1 . 2]" 1
26 1 5 GLY H 1 7 ILE MD . . 5.500 4.785 3.804 5.492 . 0 0 "[ . 1 . 2]" 1
27 1 5 GLY HA2 1 6 VAL H . . 3.500 3.183 2.690 3.520 0.020 7 0 "[ . 1 . 2]" 1
28 1 5 GLY HA2 1 7 ILE H . . 5.500 4.681 4.052 5.414 . 0 0 "[ . 1 . 2]" 1
29 1 5 GLY HA2 1 8 GLN H . . 5.500 3.800 3.047 4.299 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLY HA2 1 9 ALA H . . 5.500 4.335 3.161 5.400 . 0 0 "[ . 1 . 2]" 1
31 1 6 VAL H 1 6 VAL HB . . 3.500 3.117 2.453 3.537 0.037 7 0 "[ . 1 . 2]" 1
32 1 6 VAL H 1 6 VAL MG1 . . 3.500 2.636 1.888 3.854 0.354 3 0 "[ . 1 . 2]" 1
33 1 6 VAL H 1 7 ILE H . . 4.000 2.098 1.908 2.614 . 0 0 "[ . 1 . 2]" 1
34 1 6 VAL H 1 7 ILE HB . . 5.500 4.606 3.834 5.495 . 0 0 "[ . 1 . 2]" 1
35 1 6 VAL H 1 7 ILE HG13 . . 5.500 4.403 3.085 5.413 . 0 0 "[ . 1 . 2]" 1
36 1 6 VAL H 1 8 GLN H . . 5.500 2.970 2.208 3.826 . 0 0 "[ . 1 . 2]" 1
37 1 6 VAL HA 1 8 GLN H . . 5.500 4.031 3.740 4.406 . 0 0 "[ . 1 . 2]" 1
38 1 6 VAL HA 1 9 ALA H . . 5.500 3.523 3.028 4.111 . 0 0 "[ . 1 . 2]" 1
39 1 6 VAL HA 1 10 ILE H . . 5.500 3.967 3.047 4.329 . 0 0 "[ . 1 . 2]" 1
40 1 6 VAL HA 1 10 ILE HB . . 5.500 5.377 4.960 5.565 0.065 16 0 "[ . 1 . 2]" 1
41 1 7 ILE H 1 7 ILE HB . . 3.500 2.767 2.155 3.581 0.081 11 0 "[ . 1 . 2]" 1
42 1 7 ILE H 1 7 ILE MD . . 5.500 2.832 1.797 3.907 0.003 11 0 "[ . 1 . 2]" 1
43 1 7 ILE H 1 7 ILE HG13 . . 5.500 2.774 1.997 3.829 . 0 0 "[ . 1 . 2]" 1
44 1 7 ILE H 1 8 GLN H . . 4.000 2.481 2.256 2.786 . 0 0 "[ . 1 . 2]" 1
45 1 7 ILE H 1 8 GLN HB3 . . 5.500 5.324 4.691 5.746 0.246 4 0 "[ . 1 . 2]" 1
46 1 7 ILE HA 1 8 GLN H . . 3.500 3.514 3.513 3.519 0.019 16 0 "[ . 1 . 2]" 1
47 1 7 ILE HA 1 9 ALA H . . 5.500 4.554 3.982 4.920 . 0 0 "[ . 1 . 2]" 1
48 1 7 ILE HA 1 10 ILE H . . 5.500 3.513 3.141 4.037 . 0 0 "[ . 1 . 2]" 1
49 1 7 ILE HA 1 11 GLN H . . 5.500 4.131 3.629 4.501 . 0 0 "[ . 1 . 2]" 1
50 1 7 ILE HB 1 8 GLN H . . 5.500 3.457 3.115 4.259 . 0 0 "[ . 1 . 2]" 1
51 1 7 ILE MD 1 8 GLN H . . 5.500 3.999 1.967 4.792 . 0 0 "[ . 1 . 2]" 1
52 1 8 GLN HA 1 10 ILE H . . 5.500 4.675 4.125 4.892 . 0 0 "[ . 1 . 2]" 1
53 1 8 GLN HA 1 11 GLN H . . 5.500 3.499 3.034 3.838 . 0 0 "[ . 1 . 2]" 1
54 1 8 GLN HA 1 12 LYS H . . 5.500 4.538 3.555 5.216 . 0 0 "[ . 1 . 2]" 1
55 1 8 GLN HB3 1 10 ILE H . . 5.500 5.111 4.871 5.510 0.010 13 0 "[ . 1 . 2]" 1
56 1 9 ALA H 1 10 ILE H . . 5.500 2.651 2.366 2.804 . 0 0 "[ . 1 . 2]" 1
57 1 9 ALA H 1 11 GLN H . . 5.500 3.817 3.528 4.598 . 0 0 "[ . 1 . 2]" 1
58 1 9 ALA HA 1 10 ILE H . . 5.500 3.620 3.572 3.637 . 0 0 "[ . 1 . 2]" 1
59 1 9 ALA HA 1 11 GLN H . . 5.500 3.899 3.645 4.949 . 0 0 "[ . 1 . 2]" 1
60 1 9 ALA HA 1 12 LYS H . . 5.500 3.236 2.870 3.744 . 0 0 "[ . 1 . 2]" 1
61 1 9 ALA HA 1 13 SER H . . 5.500 4.224 3.314 5.003 . 0 0 "[ . 1 . 2]" 1
62 1 10 ILE H 1 10 ILE HB . . 3.500 2.532 2.256 3.572 0.072 16 0 "[ . 1 . 2]" 1
63 1 10 ILE H 1 10 ILE MD . . 4.000 3.472 3.197 3.973 . 0 0 "[ . 1 . 2]" 1
64 1 10 ILE H 1 10 ILE HG13 . . 3.500 2.810 2.038 3.535 0.035 16 0 "[ . 1 . 2]" 1
65 1 10 ILE H 1 11 GLN H . . 4.000 2.677 2.365 2.953 . 0 0 "[ . 1 . 2]" 1
66 1 10 ILE HA 1 11 GLN H . . 3.500 3.520 3.500 3.640 0.140 2 0 "[ . 1 . 2]" 1
67 1 10 ILE HA 1 12 LYS H . . 5.500 4.370 3.727 5.026 . 0 0 "[ . 1 . 2]" 1
68 1 10 ILE HA 1 13 SER H . . 5.500 3.503 3.164 3.973 . 0 0 "[ . 1 . 2]" 1
69 1 10 ILE HA 1 14 ASP H . . 5.500 4.200 3.552 4.809 . 0 0 "[ . 1 . 2]" 1
70 1 10 ILE MD 1 11 GLN H . . 5.500 4.692 3.459 4.984 . 0 0 "[ . 1 . 2]" 1
71 1 11 GLN H 1 11 GLN HB3 . . 4.000 2.983 2.187 3.488 . 0 0 "[ . 1 . 2]" 1
72 1 11 GLN HA 1 13 SER H . . 5.500 4.477 4.044 5.235 . 0 0 "[ . 1 . 2]" 1
73 1 11 GLN HA 1 14 ASP H . . 5.500 3.272 2.864 4.037 . 0 0 "[ . 1 . 2]" 1
74 1 11 GLN HA 1 15 GLU H . . 5.500 4.272 3.639 5.480 . 0 0 "[ . 1 . 2]" 1
75 1 12 LYS H 1 12 LYS HB3 . . 4.000 3.283 2.151 3.563 . 0 0 "[ . 1 . 2]" 1
76 1 12 LYS H 1 13 SER H . . 4.000 2.639 2.368 3.090 . 0 0 "[ . 1 . 2]" 1
77 1 12 LYS H 1 15 GLU H . . 5.500 4.604 4.311 5.032 . 0 0 "[ . 1 . 2]" 1
78 1 12 LYS H 1 16 GLY H . . 5.500 5.514 5.441 5.571 0.071 12 0 "[ . 1 . 2]" 1
79 1 12 LYS HA 1 14 ASP H . . 5.500 3.980 3.672 4.161 . 0 0 "[ . 1 . 2]" 1
80 1 12 LYS HB3 1 13 SER H . . 5.500 3.417 2.980 4.174 . 0 0 "[ . 1 . 2]" 1
81 1 13 SER H 1 14 ASP H . . 5.500 2.522 2.328 2.834 . 0 0 "[ . 1 . 2]" 1
82 1 13 SER HA 1 14 ASP H . . 3.500 3.513 3.490 3.541 0.041 16 0 "[ . 1 . 2]" 1
83 1 13 SER HA 1 15 GLU H . . 5.500 4.109 4.021 4.332 . 0 0 "[ . 1 . 2]" 1
84 1 13 SER HA 1 16 GLY H . . 5.500 3.261 2.999 4.200 . 0 0 "[ . 1 . 2]" 1
85 1 13 SER HA 1 17 HIS H . . 5.500 4.815 3.249 5.504 0.004 9 0 "[ . 1 . 2]" 1
86 1 14 ASP H 1 15 GLU H . . 3.500 2.363 2.260 2.636 . 0 0 "[ . 1 . 2]" 1
87 1 14 ASP H 1 15 GLU HB3 . . 5.500 5.679 4.479 6.247 0.747 17 4 "[ . 1 -* . + *]" 1
88 1 14 ASP HA 1 15 GLU H . . 3.500 3.560 3.529 3.612 0.112 17 0 "[ . 1 . 2]" 1
89 1 14 ASP HA 1 16 GLY H . . 5.500 4.599 4.004 5.505 0.005 16 0 "[ . 1 . 2]" 1
90 1 15 GLU H 1 15 GLU HB3 . . 3.500 3.395 2.637 3.636 0.136 6 0 "[ . 1 . 2]" 1
91 1 15 GLU H 1 16 GLY H . . 3.500 2.188 2.081 2.713 . 0 0 "[ . 1 . 2]" 1
92 1 15 GLU HA 1 16 GLY H . . 3.500 3.542 3.362 3.645 0.145 1 0 "[ . 1 . 2]" 1
93 1 15 GLU HB3 1 16 GLY H . . 4.000 3.644 2.144 4.307 0.307 6 0 "[ . 1 . 2]" 1
94 1 15 GLU HB3 1 17 HIS H . . 5.500 4.946 2.856 5.751 0.251 13 0 "[ . 1 . 2]" 1
95 1 16 GLY H 1 17 HIS H . . 3.500 3.265 2.722 3.502 0.002 3 0 "[ . 1 . 2]" 1
96 1 16 GLY HA3 1 17 HIS H . . 3.500 3.283 2.448 3.645 0.145 17 0 "[ . 1 . 2]" 1
97 1 17 HIS H 1 17 HIS HB3 . . 3.500 3.438 2.678 3.754 0.254 18 0 "[ . 1 . 2]" 1
98 1 17 HIS H 1 17 HIS HD2 . . 5.500 4.382 2.029 5.508 0.008 9 0 "[ . 1 . 2]" 1
99 1 19 PHE H 1 19 PHE HB3 . . 3.500 2.969 2.109 3.505 0.005 4 0 "[ . 1 . 2]" 1
100 1 19 PHE H 1 19 PHE HD1 . . 5.500 3.607 1.950 5.005 . 0 0 "[ . 1 . 2]" 1
101 1 19 PHE H 1 20 ARG H . . 5.500 2.541 2.038 2.889 . 0 0 "[ . 1 . 2]" 1
102 1 19 PHE HA 1 20 ARG H . . 3.500 3.542 3.476 3.640 0.140 3 0 "[ . 1 . 2]" 1
103 1 19 PHE HA 1 21 ALA H . . 5.500 4.225 3.773 5.099 . 0 0 "[ . 1 . 2]" 1
104 1 19 PHE HA 1 22 TYR H . . 5.500 3.474 3.109 3.963 . 0 0 "[ . 1 . 2]" 1
105 1 19 PHE HA 1 23 LEU H . . 5.500 4.906 3.804 5.500 . 0 0 "[ . 1 . 2]" 1
106 1 19 PHE HB3 1 20 ARG H . . 5.500 3.417 2.694 4.157 . 0 0 "[ . 1 . 2]" 1
107 1 19 PHE HB3 1 22 TYR H . . 5.500 5.389 4.619 5.821 0.321 13 0 "[ . 1 . 2]" 1
108 1 19 PHE HD1 1 20 ARG H . . 5.500 4.760 3.545 5.885 0.385 17 0 "[ . 1 . 2]" 1
109 1 20 ARG H 1 21 ALA H . . 5.500 2.728 2.131 3.056 . 0 0 "[ . 1 . 2]" 1
110 1 20 ARG H 1 22 TYR H . . 5.500 4.331 3.380 5.098 . 0 0 "[ . 1 . 2]" 1
111 1 20 ARG H 1 23 LEU H . . 5.500 4.949 4.604 5.343 . 0 0 "[ . 1 . 2]" 1
112 1 20 ARG HB3 1 21 ALA H . . 5.500 3.152 2.431 4.041 . 0 0 "[ . 1 . 2]" 1
113 1 21 ALA H 1 21 ALA MB . . 3.500 2.059 1.936 2.160 . 0 0 "[ . 1 . 2]" 1
114 1 21 ALA H 1 22 TYR H . . 4.000 2.815 2.431 3.227 . 0 0 "[ . 1 . 2]" 1
115 1 21 ALA HA 1 22 TYR H . . 3.500 3.588 3.487 3.642 0.142 13 0 "[ . 1 . 2]" 1
116 1 21 ALA HA 1 23 LEU H . . 5.500 3.898 3.668 4.195 . 0 0 "[ . 1 . 2]" 1
117 1 21 ALA HA 1 24 GLU H . . 5.500 3.290 2.982 3.708 . 0 0 "[ . 1 . 2]" 1
118 1 21 ALA HA 1 24 GLU HB3 . . 3.500 3.606 2.454 4.814 1.314 3 4 "[ + . * *1 - 2]" 1
119 1 21 ALA HA 1 25 SER HA . . 5.500 5.473 5.171 5.523 0.023 15 0 "[ . 1 . 2]" 1
120 1 21 ALA MB 1 22 TYR H . . 4.000 2.599 2.125 3.084 . 0 0 "[ . 1 . 2]" 1
121 1 21 ALA MB 1 23 LEU H . . 5.500 4.298 4.006 4.656 . 0 0 "[ . 1 . 2]" 1
122 1 22 TYR H 1 22 TYR HD1 . . 5.500 3.273 2.225 4.939 . 0 0 "[ . 1 . 2]" 1
123 1 22 TYR H 1 24 GLU H . . 5.500 4.511 4.005 4.710 . 0 0 "[ . 1 . 2]" 1
124 1 22 TYR HA 1 23 LEU H . . 3.500 3.549 3.529 3.589 0.089 12 0 "[ . 1 . 2]" 1
125 1 22 TYR HA 1 24 GLU H . . 5.500 4.958 4.691 5.093 . 0 0 "[ . 1 . 2]" 1
126 1 22 TYR HA 1 25 SER H . . 5.500 3.607 3.500 3.727 . 0 0 "[ . 1 . 2]" 1
127 1 22 TYR HD1 1 23 LEU H . . 5.500 5.110 3.689 5.791 0.291 10 0 "[ . 1 . 2]" 1
128 1 23 LEU H 1 23 LEU HB3 . . 4.000 3.015 2.616 3.291 . 0 0 "[ . 1 . 2]" 1
129 1 23 LEU H 1 24 GLU H . . 5.500 2.519 2.400 2.546 . 0 0 "[ . 1 . 2]" 1
130 1 23 LEU H 1 25 SER H . . 5.500 3.540 3.484 3.682 . 0 0 "[ . 1 . 2]" 1
131 1 23 LEU HA 1 25 SER H . . 5.500 4.039 3.957 4.135 . 0 0 "[ . 1 . 2]" 1
132 1 23 LEU HA 1 26 GLU H . . 5.500 3.577 3.364 3.738 . 0 0 "[ . 1 . 2]" 1
133 1 23 LEU HA 1 27 VAL H . . 5.500 4.901 3.979 5.410 . 0 0 "[ . 1 . 2]" 1
134 1 23 LEU HB3 1 25 SER H . . 5.500 4.775 4.640 4.972 . 0 0 "[ . 1 . 2]" 1
135 1 23 LEU QD 1 24 GLU H . . 5.500 3.811 3.455 4.046 . 0 0 "[ . 1 . 2]" 1
136 1 23 LEU QD 1 25 SER H . . 5.500 4.816 4.472 5.155 . 0 0 "[ . 1 . 2]" 1
137 1 23 LEU QD 1 27 VAL H . . 5.500 4.670 3.819 5.223 . 0 0 "[ . 1 . 2]" 1
138 1 24 GLU H 1 24 GLU HB3 . . 4.000 3.046 2.147 3.549 . 0 0 "[ . 1 . 2]" 1
139 1 24 GLU H 1 25 SER H . . 5.500 2.660 2.524 2.731 . 0 0 "[ . 1 . 2]" 1
140 1 24 GLU HA 1 25 SER H . . 3.500 3.529 3.528 3.534 0.034 12 0 "[ . 1 . 2]" 1
141 1 24 GLU HA 1 26 GLU H . . 5.500 4.565 4.107 4.910 . 0 0 "[ . 1 . 2]" 1
142 1 24 GLU HA 1 27 VAL H . . 5.500 3.328 3.142 3.618 . 0 0 "[ . 1 . 2]" 1
143 1 24 GLU HA 1 27 VAL HB . . 3.500 2.561 2.209 3.511 0.011 12 0 "[ . 1 . 2]" 1
144 1 24 GLU HA 1 28 ALA H . . 5.500 4.204 3.845 5.003 . 0 0 "[ . 1 . 2]" 1
145 1 24 GLU HB3 1 25 SER H . . 5.500 3.507 3.118 4.023 . 0 0 "[ . 1 . 2]" 1
146 1 25 SER H 1 26 GLU H . . 4.000 2.766 2.528 2.914 . 0 0 "[ . 1 . 2]" 1
147 1 25 SER H 1 27 VAL H . . 5.500 3.798 3.556 4.003 . 0 0 "[ . 1 . 2]" 1
148 1 25 SER HA 1 26 GLU H . . 4.000 3.634 3.572 3.644 . 0 0 "[ . 1 . 2]" 1
149 1 25 SER HA 1 27 VAL H . . 5.500 3.841 3.568 3.987 . 0 0 "[ . 1 . 2]" 1
150 1 25 SER HA 1 28 ALA H . . 5.500 3.204 3.066 3.565 . 0 0 "[ . 1 . 2]" 1
151 1 25 SER HA 1 29 ILE H . . 5.500 3.920 3.512 4.293 . 0 0 "[ . 1 . 2]" 1
152 1 25 SER HB3 1 26 GLU H . . 5.500 2.866 2.292 4.047 . 0 0 "[ . 1 . 2]" 1
153 1 25 SER HB3 1 29 ILE HB . . 5.500 4.953 3.985 5.508 0.008 12 0 "[ . 1 . 2]" 1
154 1 26 GLU H 1 26 GLU HB3 . . 4.000 3.193 2.464 3.491 . 0 0 "[ . 1 . 2]" 1
155 1 26 GLU H 1 27 VAL H . . 5.500 2.708 2.604 2.769 . 0 0 "[ . 1 . 2]" 1
156 1 26 GLU H 1 27 VAL MG2 . . 5.500 4.180 3.951 4.401 . 0 0 "[ . 1 . 2]" 1
157 1 26 GLU H 1 28 ALA H . . 5.500 4.414 4.235 4.634 . 0 0 "[ . 1 . 2]" 1
158 1 26 GLU HA 1 27 VAL H . . 3.500 3.503 3.486 3.526 0.026 10 0 "[ . 1 . 2]" 1
159 1 26 GLU HA 1 28 ALA H . . 5.500 4.656 4.405 4.936 . 0 0 "[ . 1 . 2]" 1
160 1 26 GLU HA 1 29 ILE H . . 5.500 3.402 3.246 3.653 . 0 0 "[ . 1 . 2]" 1
161 1 26 GLU HA 1 30 SER H . . 5.500 4.312 3.342 5.080 . 0 0 "[ . 1 . 2]" 1
162 1 27 VAL H 1 27 VAL HB . . 3.500 2.284 2.224 2.343 . 0 0 "[ . 1 . 2]" 1
163 1 27 VAL H 1 27 VAL MG2 . . 4.000 2.498 2.269 2.651 . 0 0 "[ . 1 . 2]" 1
164 1 27 VAL H 1 28 ALA H . . 5.500 2.443 2.363 2.649 . 0 0 "[ . 1 . 2]" 1
165 1 27 VAL HA 1 29 ILE H . . 5.500 4.105 3.873 4.582 . 0 0 "[ . 1 . 2]" 1
166 1 27 VAL HA 1 30 SER H . . 5.500 3.387 3.080 3.591 . 0 0 "[ . 1 . 2]" 1
167 1 27 VAL HA 1 31 GLU H . . 5.500 4.777 3.687 5.490 . 0 0 "[ . 1 . 2]" 1
168 1 27 VAL HB 1 29 ILE H . . 5.500 4.717 4.545 4.884 . 0 0 "[ . 1 . 2]" 1
169 1 28 ALA HA 1 29 ILE H . . 3.500 3.533 3.484 3.608 0.108 2 0 "[ . 1 . 2]" 1
170 1 28 ALA HA 1 30 SER H . . 5.500 4.006 3.630 4.927 . 0 0 "[ . 1 . 2]" 1
171 1 28 ALA HA 1 31 GLU H . . 5.500 3.236 3.015 3.492 . 0 0 "[ . 1 . 2]" 1
172 1 28 ALA HA 1 32 GLU H . . 5.500 5.233 4.770 5.515 0.015 8 0 "[ . 1 . 2]" 1
173 1 28 ALA MB 1 29 ILE H . . 5.500 2.922 2.635 3.083 . 0 0 "[ . 1 . 2]" 1
174 1 29 ILE H 1 29 ILE HB . . 4.000 2.124 2.076 2.223 . 0 0 "[ . 1 . 2]" 1
175 1 29 ILE H 1 29 ILE MD . . 5.500 4.143 2.360 4.332 . 0 0 "[ . 1 . 2]" 1
176 1 29 ILE H 1 29 ILE HG13 . . 5.500 4.303 3.690 4.476 . 0 0 "[ . 1 . 2]" 1
177 1 29 ILE H 1 30 SER H . . 4.000 2.495 2.311 2.751 . 0 0 "[ . 1 . 2]" 1
178 1 29 ILE HA 1 30 SER H . . 3.500 3.546 3.506 3.635 0.135 12 0 "[ . 1 . 2]" 1
179 1 29 ILE HA 1 31 GLU H . . 5.500 4.080 3.782 4.403 . 0 0 "[ . 1 . 2]" 1
180 1 29 ILE HA 1 32 GLU H . . 5.500 3.630 3.410 3.786 . 0 0 "[ . 1 . 2]" 1
181 1 29 ILE HA 1 33 LEU H . . 5.500 5.264 4.935 5.508 0.008 5 0 "[ . 1 . 2]" 1
182 1 29 ILE HB 1 30 SER H . . 5.500 3.621 2.718 3.918 . 0 0 "[ . 1 . 2]" 1
183 1 29 ILE MD 1 30 SER H . . 5.500 4.236 3.954 4.908 . 0 0 "[ . 1 . 2]" 1
184 1 29 ILE MD 1 31 GLU H . . 5.500 5.173 4.764 5.487 . 0 0 "[ . 1 . 2]" 1
185 1 29 ILE HG13 1 30 SER H . . 5.500 5.473 5.043 5.530 0.030 14 0 "[ . 1 . 2]" 1
186 1 30 SER H 1 31 GLU H . . 4.000 2.517 2.411 2.614 . 0 0 "[ . 1 . 2]" 1
187 1 30 SER H 1 32 GLU H . . 5.500 4.079 3.937 4.194 . 0 0 "[ . 1 . 2]" 1
188 1 30 SER HA 1 31 GLU H . . 4.000 3.558 3.526 3.589 . 0 0 "[ . 1 . 2]" 1
189 1 30 SER HA 1 32 GLU H . . 5.500 3.664 3.580 3.899 . 0 0 "[ . 1 . 2]" 1
190 1 30 SER HA 1 33 LEU H . . 5.500 2.962 2.885 3.045 . 0 0 "[ . 1 . 2]" 1
191 1 30 SER HA 1 34 VAL H . . 5.500 4.707 4.499 4.962 . 0 0 "[ . 1 . 2]" 1
192 1 30 SER HB3 1 31 GLU H . . 5.500 3.997 3.786 4.235 . 0 0 "[ . 1 . 2]" 1
193 1 31 GLU H 1 32 GLU H . . 4.000 2.719 2.598 2.771 . 0 0 "[ . 1 . 2]" 1
194 1 31 GLU HA 1 32 GLU H . . 3.500 3.519 3.508 3.558 0.058 15 0 "[ . 1 . 2]" 1
195 1 31 GLU HA 1 33 LEU H . . 5.500 4.084 3.925 4.324 . 0 0 "[ . 1 . 2]" 1
196 1 31 GLU HA 1 34 VAL H . . 5.500 3.647 3.394 3.865 . 0 0 "[ . 1 . 2]" 1
197 1 31 GLU HA 1 35 GLN H . . 5.500 4.991 4.508 5.348 . 0 0 "[ . 1 . 2]" 1
198 1 32 GLU H 1 33 LEU H . . 5.500 2.361 2.313 2.489 . 0 0 "[ . 1 . 2]" 1
199 1 32 GLU HA 1 33 LEU H . . 4.000 3.524 3.498 3.589 . 0 0 "[ . 1 . 2]" 1
200 1 32 GLU HA 1 34 VAL H . . 5.500 4.341 4.123 4.619 . 0 0 "[ . 1 . 2]" 1
201 1 32 GLU HA 1 35 GLN H . . 5.500 3.184 2.930 3.442 . 0 0 "[ . 1 . 2]" 1
202 1 32 GLU HA 1 36 LYS H . . 5.500 4.510 3.872 5.125 . 0 0 "[ . 1 . 2]" 1
203 1 33 LEU H 1 34 VAL H . . 5.500 2.691 2.425 2.890 . 0 0 "[ . 1 . 2]" 1
204 1 33 LEU HA 1 34 VAL H . . 3.500 3.614 3.565 3.624 0.124 16 0 "[ . 1 . 2]" 1
205 1 33 LEU HA 1 35 GLN H . . 5.500 3.838 3.686 4.122 . 0 0 "[ . 1 . 2]" 1
206 1 33 LEU HA 1 36 LYS H . . 5.500 3.081 2.903 3.300 . 0 0 "[ . 1 . 2]" 1
207 1 33 LEU HA 1 37 TYR H . . 5.500 4.633 4.182 5.097 . 0 0 "[ . 1 . 2]" 1
208 1 33 LEU HB3 1 34 VAL H . . 5.500 3.163 2.909 3.665 . 0 0 "[ . 1 . 2]" 1
209 1 33 LEU QD 1 35 GLN H . . 5.500 4.721 4.469 5.143 . 0 0 "[ . 1 . 2]" 1
210 1 33 LEU QD 1 53 ARG H . . 5.500 3.359 2.647 5.003 . 0 0 "[ . 1 . 2]" 1
211 1 34 VAL H 1 34 VAL HB . . 3.500 2.504 2.153 3.526 0.026 16 0 "[ . 1 . 2]" 1
212 1 34 VAL H 1 34 VAL MG2 . . 4.000 3.467 2.112 3.709 . 0 0 "[ . 1 . 2]" 1
213 1 34 VAL H 1 35 GLN H . . 5.500 2.612 2.517 2.641 . 0 0 "[ . 1 . 2]" 1
214 1 34 VAL H 1 35 GLN HB3 . . 5.500 5.467 4.969 6.035 0.535 14 2 "[ - 1 +. 2]" 1
215 1 34 VAL H 1 53 ARG HB3 . . 5.500 5.254 4.851 5.513 0.013 14 0 "[ . 1 . 2]" 1
216 1 34 VAL H 1 54 ARG H . . 6.500 6.515 6.290 6.615 0.115 9 0 "[ . 1 . 2]" 1
217 1 34 VAL HA 1 35 GLN H . . 4.000 3.508 3.464 3.548 . 0 0 "[ . 1 . 2]" 1
218 1 34 VAL HA 1 36 LYS H . . 5.500 4.047 3.686 4.463 . 0 0 "[ . 1 . 2]" 1
219 1 34 VAL HA 1 37 TYR H . . 5.500 3.460 3.249 3.690 . 0 0 "[ . 1 . 2]" 1
220 1 34 VAL HA 1 38 SER H . . 5.500 5.588 5.428 5.704 0.204 14 0 "[ . 1 . 2]" 1
221 1 34 VAL HA 1 57 LEU HB3 . . 5.500 5.578 5.233 5.726 0.226 14 0 "[ . 1 . 2]" 1
222 1 34 VAL MG2 1 35 GLN H . . 5.500 3.858 2.332 4.196 . 0 0 "[ . 1 . 2]" 1
223 1 35 GLN H 1 35 GLN HB3 . . 4.000 2.958 2.529 3.544 . 0 0 "[ . 1 . 2]" 1
224 1 35 GLN H 1 36 LYS H . . 4.000 2.337 2.281 2.412 . 0 0 "[ . 1 . 2]" 1
225 1 35 GLN H 1 37 TYR H . . 5.500 3.861 3.636 4.025 . 0 0 "[ . 1 . 2]" 1
226 1 35 GLN HA 1 36 LYS H . . 3.500 3.507 3.428 3.593 0.093 17 0 "[ . 1 . 2]" 1
227 1 35 GLN HA 1 37 TYR H . . 5.500 3.841 3.703 3.950 . 0 0 "[ . 1 . 2]" 1
228 1 35 GLN HA 1 38 SER H . . 5.500 3.714 3.370 3.885 . 0 0 "[ . 1 . 2]" 1
229 1 35 GLN HA 1 39 ASN H . . 5.500 5.514 5.219 5.606 0.106 5 0 "[ . 1 . 2]" 1
230 1 35 GLN HB3 1 36 LYS H . . 4.000 3.315 2.728 4.041 0.041 14 0 "[ . 1 . 2]" 1
231 1 36 LYS H 1 36 LYS HB3 . . 3.500 2.938 2.656 3.225 . 0 0 "[ . 1 . 2]" 1
232 1 36 LYS H 1 36 LYS HG3 . . 5.500 4.158 3.567 4.409 . 0 0 "[ . 1 . 2]" 1
233 1 36 LYS H 1 38 SER H . . 5.500 4.238 4.061 4.505 . 0 0 "[ . 1 . 2]" 1
234 1 36 LYS HA 1 37 TYR H . . 3.500 3.513 3.502 3.535 0.035 9 0 "[ . 1 . 2]" 1
235 1 36 LYS HA 1 38 SER H . . 5.500 3.752 3.475 4.130 . 0 0 "[ . 1 . 2]" 1
236 1 36 LYS HA 1 39 ASN H . . 5.500 3.103 2.926 3.287 . 0 0 "[ . 1 . 2]" 1
237 1 36 LYS HA 1 40 SER H . . 5.500 3.730 3.015 4.081 . 0 0 "[ . 1 . 2]" 1
238 1 36 LYS HB3 1 49 ILE HA . . 6.500 6.334 5.490 6.594 0.094 12 0 "[ . 1 . 2]" 1
239 1 37 TYR H 1 37 TYR HB3 . . 4.000 1.878 1.845 2.072 . 0 0 "[ . 1 . 2]" 1
240 1 37 TYR H 1 37 TYR HD1 . . 5.500 3.484 2.639 4.828 . 0 0 "[ . 1 . 2]" 1
241 1 37 TYR HA 1 38 SER H . . 3.500 3.557 3.506 3.615 0.115 20 0 "[ . 1 . 2]" 1
242 1 37 TYR HA 1 39 ASN H . . 5.500 4.421 4.217 4.756 . 0 0 "[ . 1 . 2]" 1
243 1 37 TYR HA 1 40 SER H . . 5.500 3.445 3.047 4.311 . 0 0 "[ . 1 . 2]" 1
244 1 37 TYR HA 1 59 ASP HA . . 5.500 5.220 4.574 5.555 0.055 5 0 "[ . 1 . 2]" 1
245 1 37 TYR HB3 1 38 SER H . . 5.500 3.288 3.061 3.624 . 0 0 "[ . 1 . 2]" 1
246 1 37 TYR HD1 1 38 SER H . . 5.500 2.631 1.898 4.770 . 0 0 "[ . 1 . 2]" 1
247 1 38 SER H 1 39 ASN H . . 5.500 2.592 2.406 2.821 . 0 0 "[ . 1 . 2]" 1
248 1 38 SER H 1 40 SER H . . 5.500 3.907 3.526 4.417 . 0 0 "[ . 1 . 2]" 1
249 1 38 SER H 1 46 ASN H . . 7.000 7.035 6.783 7.210 0.210 20 0 "[ . 1 . 2]" 1
250 1 38 SER HA 1 39 ASN H . . 3.500 3.608 3.587 3.632 0.132 12 0 "[ . 1 . 2]" 1
251 1 38 SER HA 1 40 SER H . . 5.500 4.719 4.216 5.359 . 0 0 "[ . 1 . 2]" 1
252 1 38 SER HA 1 41 ALA HA . . 5.500 5.395 5.092 5.583 0.083 15 0 "[ . 1 . 2]" 1
253 1 38 SER HA 1 42 LEU H . . 5.500 5.461 4.904 5.573 0.073 14 0 "[ . 1 . 2]" 1
254 1 39 ASN H 1 40 SER H . . 4.000 2.411 2.297 2.610 . 0 0 "[ . 1 . 2]" 1
255 1 39 ASN H 1 41 ALA H . . 5.500 3.702 3.486 3.878 . 0 0 "[ . 1 . 2]" 1
256 1 39 ASN H 1 46 ASN H . . 7.000 7.036 6.830 7.182 0.182 16 0 "[ . 1 . 2]" 1
257 1 39 ASN HA 1 40 SER H . . 3.500 3.597 3.524 3.654 0.154 12 0 "[ . 1 . 2]" 1
258 1 39 ASN HA 1 41 ALA H . . 5.500 4.033 3.774 4.214 . 0 0 "[ . 1 . 2]" 1
259 1 40 SER H 1 41 ALA H . . 4.000 2.579 2.366 2.846 . 0 0 "[ . 1 . 2]" 1
260 1 40 SER HA 1 41 ALA H . . 3.500 3.539 3.525 3.593 0.093 8 0 "[ . 1 . 2]" 1
261 1 40 SER HA 1 42 LEU H . . 5.500 4.046 3.301 5.657 0.157 15 0 "[ . 1 . 2]" 1
262 1 41 ALA H 1 41 ALA MB . . 3.500 2.058 1.948 2.160 . 0 0 "[ . 1 . 2]" 1
263 1 41 ALA H 1 42 LEU H . . 3.500 2.972 2.611 3.528 0.028 20 0 "[ . 1 . 2]" 1
264 1 41 ALA H 1 45 VAL HB . . 5.500 4.826 3.856 5.509 0.009 9 0 "[ . 1 . 2]" 1
265 1 41 ALA H 1 45 VAL QG . . 5.500 4.802 3.631 5.244 . 0 0 "[ . 1 . 2]" 1
266 1 42 LEU H 1 42 LEU HB3 . . 4.000 3.266 2.229 4.062 0.062 16 0 "[ . 1 . 2]" 1
267 1 42 LEU H 1 42 LEU HG . . 3.500 2.911 2.343 3.535 0.035 16 0 "[ . 1 . 2]" 1
268 1 42 LEU H 1 43 GLY H . . 3.500 3.205 2.794 3.599 0.099 16 0 "[ . 1 . 2]" 1
269 1 42 LEU H 1 44 HIS H . . 5.500 5.065 4.572 5.639 0.139 15 0 "[ . 1 . 2]" 1
270 1 42 LEU HA 1 43 GLY H . . 3.500 3.153 2.566 3.639 0.139 5 0 "[ . 1 . 2]" 1
271 1 42 LEU HA 1 44 HIS H . . 5.500 5.199 4.289 5.638 0.138 18 0 "[ . 1 . 2]" 1
272 1 43 GLY HA3 1 44 HIS H . . 3.500 3.050 2.360 3.645 0.145 11 0 "[ . 1 . 2]" 1
273 1 44 HIS H 1 44 HIS HB3 . . 3.500 3.725 3.004 3.959 0.459 16 0 "[ . 1 . 2]" 1
274 1 44 HIS H 1 45 VAL H . . 5.500 2.665 1.873 4.617 . 0 0 "[ . 1 . 2]" 1
275 1 44 HIS H 1 45 VAL QG . . 5.500 3.204 2.141 4.222 . 0 0 "[ . 1 . 2]" 1
276 1 44 HIS HA 1 45 VAL H . . 3.500 2.775 2.245 3.229 . 0 0 "[ . 1 . 2]" 1
277 1 44 HIS HA 1 47 CYS H . . 5.500 3.796 3.369 4.101 . 0 0 "[ . 1 . 2]" 1
278 1 44 HIS HA 1 48 THR H . . 5.500 5.415 5.097 5.667 0.167 12 0 "[ . 1 . 2]" 1
279 1 44 HIS HB3 1 45 VAL H . . 5.500 4.333 1.930 4.711 . 0 0 "[ . 1 . 2]" 1
280 1 45 VAL H 1 45 VAL HB . . 3.500 2.654 2.197 3.723 0.223 10 0 "[ . 1 . 2]" 1
281 1 45 VAL H 1 45 VAL QG . . 3.500 2.379 1.986 3.181 . 0 0 "[ . 1 . 2]" 1
282 1 45 VAL H 1 46 ASN H . . 5.500 2.129 1.747 3.604 0.053 15 0 "[ . 1 . 2]" 1
283 1 45 VAL HA 1 46 ASN H . . 3.500 3.537 3.507 3.637 0.137 10 0 "[ . 1 . 2]" 1
284 1 45 VAL HA 1 47 CYS H . . 5.500 3.668 3.347 4.295 . 0 0 "[ . 1 . 2]" 1
285 1 45 VAL HA 1 49 ILE H . . 5.500 4.151 3.539 5.365 . 0 0 "[ . 1 . 2]" 1
286 1 45 VAL HB 1 46 ASN H . . 4.000 3.020 2.327 3.196 . 0 0 "[ . 1 . 2]" 1
287 1 45 VAL QG 1 46 ASN H . . 4.000 3.352 3.058 3.520 . 0 0 "[ . 1 . 2]" 1
288 1 45 VAL QG 1 47 CYS H . . 5.500 4.322 4.064 4.788 . 0 0 "[ . 1 . 2]" 1
289 1 46 ASN H 1 46 ASN HB3 . . 3.500 2.509 2.209 2.836 . 0 0 "[ . 1 . 2]" 1
290 1 46 ASN H 1 47 CYS H . . 5.500 2.709 2.661 2.827 . 0 0 "[ . 1 . 2]" 1
291 1 46 ASN H 1 48 THR H . . 5.500 3.945 3.672 4.189 . 0 0 "[ . 1 . 2]" 1
292 1 46 ASN HA 1 47 CYS H . . 3.500 3.543 3.483 3.640 0.140 6 0 "[ . 1 . 2]" 1
293 1 46 ASN HA 1 48 THR H . . 5.500 3.979 3.497 4.198 . 0 0 "[ . 1 . 2]" 1
294 1 46 ASN HA 1 49 ILE H . . 5.500 3.261 2.732 3.673 . 0 0 "[ . 1 . 2]" 1
295 1 47 CYS HA 1 48 THR H . . 3.500 3.523 3.479 3.578 0.078 15 0 "[ . 1 . 2]" 1
296 1 47 CYS HA 1 49 ILE HG13 . . 5.500 4.613 4.214 5.520 0.020 4 0 "[ . 1 . 2]" 1
297 1 47 CYS HA 1 59 ASP HA . . 5.500 2.859 2.002 3.548 . 0 0 "[ . 1 . 2]" 1
298 1 47 CYS HB3 1 59 ASP HA . . 5.500 3.820 2.977 5.352 . 0 0 "[ . 1 . 2]" 1
299 1 48 THR H 1 48 THR MG . . 4.000 3.698 3.524 3.727 . 0 0 "[ . 1 . 2]" 1
300 1 48 THR H 1 49 ILE MD . . 5.500 5.173 4.728 5.561 0.061 12 0 "[ . 1 . 2]" 1
301 1 48 THR H 1 50 LYS H . . 5.500 3.860 3.539 4.305 . 0 0 "[ . 1 . 2]" 1
302 1 48 THR H 1 59 ASP H . . 5.500 5.259 4.929 5.567 0.067 20 0 "[ . 1 . 2]" 1
303 1 48 THR H 1 59 ASP HA . . 5.500 5.498 5.081 5.732 0.232 13 0 "[ . 1 . 2]" 1
304 1 48 THR HA 1 49 ILE H . . 3.500 3.556 3.468 3.630 0.130 2 0 "[ . 1 . 2]" 1
305 1 48 THR HA 1 51 GLU H . . 5.500 3.787 3.118 4.451 . 0 0 "[ . 1 . 2]" 1
306 1 48 THR HA 1 52 LEU H . . 5.500 4.785 4.296 5.504 0.004 11 0 "[ . 1 . 2]" 1
307 1 49 ILE H 1 49 ILE HB . . 4.000 3.573 3.512 3.629 . 0 0 "[ . 1 . 2]" 1
308 1 49 ILE H 1 49 ILE MD . . 5.500 3.615 3.426 3.831 . 0 0 "[ . 1 . 2]" 1
309 1 49 ILE H 1 49 ILE HG13 . . 4.000 2.179 1.894 3.382 . 0 0 "[ . 1 . 2]" 1
310 1 49 ILE H 1 59 ASP H . . 5.500 5.571 5.181 5.765 0.265 20 0 "[ . 1 . 2]" 1
311 1 49 ILE HA 1 50 LYS H . . 4.000 3.588 3.429 3.639 . 0 0 "[ . 1 . 2]" 1
312 1 49 ILE HA 1 52 LEU H . . 5.500 3.516 3.119 4.056 . 0 0 "[ . 1 . 2]" 1
313 1 49 ILE HA 1 52 LEU HB3 . . 5.500 3.614 2.603 5.515 0.015 11 0 "[ . 1 . 2]" 1
314 1 49 ILE MD 1 50 LYS H . . 5.500 2.704 1.897 3.953 . 0 0 "[ . 1 . 2]" 1
315 1 49 ILE MD 1 59 ASP H . . 5.500 5.103 3.831 5.598 0.098 6 0 "[ . 1 . 2]" 1
316 1 50 LYS H 1 50 LYS HG3 . . 5.500 3.503 2.141 4.451 . 0 0 "[ . 1 . 2]" 1
317 1 50 LYS H 1 51 GLU H . . 5.500 2.775 2.511 3.170 . 0 0 "[ . 1 . 2]" 1
318 1 50 LYS H 1 52 LEU H . . 5.500 3.873 3.425 4.502 . 0 0 "[ . 1 . 2]" 1
319 1 50 LYS H 1 59 ASP H . . 5.500 4.015 3.571 4.819 . 0 0 "[ . 1 . 2]" 1
320 1 50 LYS HA 1 51 GLU H . . 5.500 3.609 3.420 3.639 . 0 0 "[ . 1 . 2]" 1
321 1 50 LYS HA 1 52 LEU H . . 5.500 3.712 3.505 4.074 . 0 0 "[ . 1 . 2]" 1
322 1 50 LYS HA 1 52 LEU HB3 . . 5.500 5.388 4.708 5.545 0.045 19 0 "[ . 1 . 2]" 1
323 1 50 LYS HA 1 53 ARG H . . 5.500 3.228 2.504 4.176 . 0 0 "[ . 1 . 2]" 1
324 1 50 LYS HA 1 53 ARG HB3 . . 5.500 2.687 1.946 4.929 . 0 0 "[ . 1 . 2]" 1
325 1 50 LYS HA 1 54 ARG H . . 5.500 3.005 2.296 4.494 . 0 0 "[ . 1 . 2]" 1
326 1 51 GLU H 1 51 GLU HB3 . . 4.000 2.661 2.185 3.351 . 0 0 "[ . 1 . 2]" 1
327 1 51 GLU H 1 52 LEU H . . 5.500 2.769 2.481 2.971 . 0 0 "[ . 1 . 2]" 1
328 1 51 GLU H 1 53 ARG H . . 5.500 4.493 3.827 5.107 . 0 0 "[ . 1 . 2]" 1
329 1 51 GLU HA 1 53 ARG H . . 5.500 4.754 3.550 5.542 0.042 11 0 "[ . 1 . 2]" 1
330 1 51 GLU HA 1 54 ARG H . . 5.500 4.578 3.491 5.077 . 0 0 "[ . 1 . 2]" 1
331 1 51 GLU HA 1 55 LEU H . . 5.500 2.556 1.917 3.349 . 0 0 "[ . 1 . 2]" 1
332 1 51 GLU HB3 1 52 LEU H . . 4.000 3.431 2.759 4.171 0.171 17 0 "[ . 1 . 2]" 1
333 1 52 LEU H 1 52 LEU HB3 . . 4.000 2.992 2.857 3.118 . 0 0 "[ . 1 . 2]" 1
334 1 52 LEU HA 1 55 LEU H . . 5.500 4.911 4.575 5.456 . 0 0 "[ . 1 . 2]" 1
335 1 53 ARG H 1 53 ARG HB3 . . 4.000 2.341 2.205 2.639 . 0 0 "[ . 1 . 2]" 1
336 1 53 ARG H 1 54 ARG H . . 5.500 2.877 2.623 3.357 . 0 0 "[ . 1 . 2]" 1
337 1 53 ARG H 1 55 LEU QD . . 5.500 4.822 3.960 5.359 . 0 0 "[ . 1 . 2]" 1
338 1 54 ARG H 1 55 LEU QD . . 5.500 4.969 4.103 5.249 . 0 0 "[ . 1 . 2]" 1
339 1 55 LEU H 1 56 PHE H . . 3.500 2.357 2.175 2.637 . 0 0 "[ . 1 . 2]" 1
340 1 55 LEU HA 1 57 LEU H . . 5.500 4.883 4.669 5.073 . 0 0 "[ . 1 . 2]" 1
341 1 55 LEU HA 1 58 VAL H . . 5.500 4.795 4.376 5.544 0.044 19 0 "[ . 1 . 2]" 1
342 1 56 PHE H 1 56 PHE HD1 . . 5.500 4.690 4.201 5.202 . 0 0 "[ . 1 . 2]" 1
343 1 56 PHE H 1 57 LEU QD . . 5.500 4.647 4.138 4.984 . 0 0 "[ . 1 . 2]" 1
344 1 56 PHE HA 1 57 LEU H . . 4.000 3.610 3.590 3.623 . 0 0 "[ . 1 . 2]" 1
345 1 56 PHE HA 1 58 VAL H . . 5.500 4.156 3.500 4.721 . 0 0 "[ . 1 . 2]" 1
346 1 56 PHE HB3 1 57 LEU H . . 5.500 2.687 2.413 3.499 . 0 0 "[ . 1 . 2]" 1
347 1 57 LEU H 1 57 LEU HB3 . . 3.500 2.981 2.617 3.265 . 0 0 "[ . 1 . 2]" 1
348 1 57 LEU HA 1 58 VAL H . . 3.500 3.552 2.656 3.640 0.140 13 0 "[ . 1 . 2]" 1
349 1 57 LEU HB3 1 58 VAL H . . 5.500 2.872 2.266 4.429 . 0 0 "[ . 1 . 2]" 1
350 1 57 LEU HB3 1 59 ASP H . . 5.500 3.842 3.196 4.657 . 0 0 "[ . 1 . 2]" 1
351 1 57 LEU QD 1 59 ASP H . . 4.000 3.753 2.446 4.030 0.030 20 0 "[ . 1 . 2]" 1
352 1 58 VAL H 1 59 ASP H . . 3.500 3.436 3.182 3.938 0.438 19 0 "[ . 1 . 2]" 1
353 1 58 VAL HA 1 59 ASP H . . 3.500 2.368 2.202 2.554 . 0 0 "[ . 1 . 2]" 1
354 1 58 VAL HB 1 59 ASP H . . 5.500 4.553 4.047 4.687 . 0 0 "[ . 1 . 2]" 1
355 1 58 VAL MG2 1 59 ASP H . . 5.500 4.170 3.428 4.361 . 0 0 "[ . 1 . 2]" 1
356 1 59 ASP H 1 60 ASP H . . 3.500 3.559 3.376 3.684 0.184 20 0 "[ . 1 . 2]" 1
357 1 59 ASP HA 1 60 ASP H . . 3.500 2.911 2.262 3.655 0.155 3 0 "[ . 1 . 2]" 1
358 1 59 ASP HB3 1 60 ASP H . . 5.500 3.668 2.120 4.657 . 0 0 "[ . 1 . 2]" 1
stop_
save_