NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630685 |
6cov   |
30434 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cov
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 376
_Distance_constraint_stats_list.Viol_count 3451
_Distance_constraint_stats_list.Viol_total 22879.797
_Distance_constraint_stats_list.Viol_max 0.987
_Distance_constraint_stats_list.Viol_rms 0.2025
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1521
_Distance_constraint_stats_list.Viol_average_violations_only 0.3315
_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 MET 49.173 0.985 17 11 "[ * *- ***1 ** * + *2]"
1 3 ARG 96.920 0.987 7 10 "[ - *. +**1 ** * * *2]"
1 4 ILE 151.182 0.987 7 11 "[ * *- +**1 ** * * *2]"
1 5 SER 150.288 0.923 9 20 [**-*****+***********]
1 6 ARG 146.580 0.923 9 20 [**-*****+***********]
1 7 ILE 195.786 0.885 13 20 [**-*********+*******]
1 8 ILE 204.225 0.577 10 20 [******-**+**********]
1 9 LEU 207.178 0.591 1 20 [+******************-]
1 10 ASP 187.412 0.591 1 20 [+***************-***]
1 11 PHE 173.125 0.775 18 20 [**-**************+**]
1 12 LEU 261.135 0.559 6 20 [*****+**********-***]
1 13 PHE 178.226 0.590 3 20 [**+*********-*******]
1 15 ARG 108.893 0.775 18 20 [*****-***********+**]
1 16 LYS 92.385 0.636 11 17 "[-**** ***1+********2]"
1 17 LYS 30.516 0.636 11 15 "[-* * ***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 2 MET HA 1 2 MET QB 2.500 . 3.400 2.391 2.224 2.568 . 0 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET QG 2.700 . 3.500 2.844 2.069 3.501 0.001 9 0 "[ . 1 . 2]" 1
3 1 2 MET HA 1 3 ARG H 2.500 . 3.400 2.114 1.969 2.266 . 0 0 "[ . 1 . 2]" 1
4 1 2 MET HA 1 3 ARG QB 2.600 . 3.500 3.738 3.650 3.839 0.339 17 0 "[ . 1 . 2]" 1
5 1 2 MET HA 1 3 ARG QG 2.700 . 3.900 4.534 4.187 4.885 0.985 17 10 "[ * *. **-1 ** * + *2]" 1
6 1 2 MET HA 1 4 ILE MD 3.000 . 4.400 4.609 4.349 4.836 0.436 16 0 "[ . 1 . 2]" 1
7 1 2 MET HA 1 4 ILE MD 3.100 . 4.300 4.559 4.304 4.784 0.484 16 0 "[ . 1 . 2]" 1
8 1 2 MET QB 1 3 ARG H 2.600 . 3.500 2.087 1.736 2.287 . 0 0 "[ . 1 . 2]" 1
9 1 2 MET QB 1 3 ARG HA 2.900 . 3.900 3.641 3.407 4.001 0.101 5 0 "[ . 1 . 2]" 1
10 1 2 MET QB 1 4 ILE H 2.700 . 4.400 4.282 3.607 4.904 0.504 5 1 "[ + 1 . 2]" 1
11 1 2 MET QB 1 4 ILE MD 2.700 . 3.600 3.221 2.425 3.551 . 0 0 "[ . 1 . 2]" 1
12 1 2 MET QB 1 4 ILE MD 2.500 . 3.400 3.196 2.412 3.529 0.129 6 0 "[ . 1 . 2]" 1
13 1 2 MET QB 1 4 ILE QG 2.300 . 5.000 5.097 4.418 5.432 0.432 6 0 "[ . 1 . 2]" 1
14 1 2 MET QB 1 5 SER H 2.600 . 3.500 3.649 2.936 4.368 0.868 9 10 "[ * *. *-+1 ** * * *2]" 1
15 1 2 MET QG 1 3 ARG H 3.000 . 3.900 3.309 2.355 4.044 0.144 17 0 "[ . 1 . 2]" 1
16 1 2 MET QG 1 4 ILE MD 2.600 . 3.500 3.212 2.214 4.099 0.599 5 1 "[ + 1 . 2]" 1
17 1 2 MET QG 1 4 ILE MD 2.800 . 3.800 3.189 2.203 4.045 0.245 5 0 "[ . 1 . 2]" 1
18 1 3 ARG H 1 3 ARG HA 2.600 . 3.500 2.815 2.792 2.833 . 0 0 "[ . 1 . 2]" 1
19 1 3 ARG H 1 3 ARG QB 2.600 . 3.500 2.146 2.044 2.259 . 0 0 "[ . 1 . 2]" 1
20 1 3 ARG H 1 3 ARG QD 2.900 . 3.900 3.479 2.965 3.986 0.086 16 0 "[ . 1 . 2]" 1
21 1 3 ARG H 1 3 ARG QG 2.700 . 3.600 3.549 3.349 3.751 0.151 17 0 "[ . 1 . 2]" 1
22 1 3 ARG H 1 4 ILE H 2.800 . 3.800 3.968 3.891 4.068 0.268 9 0 "[ . 1 . 2]" 1
23 1 3 ARG H 1 4 ILE HA 2.900 . 5.200 5.106 4.643 5.514 0.314 5 0 "[ . 1 . 2]" 1
24 1 3 ARG H 1 4 ILE MD 3.100 . 4.200 3.416 2.809 3.992 . 0 0 "[ . 1 . 2]" 1
25 1 3 ARG H 1 4 ILE MD 2.900 . 3.900 3.388 2.803 3.942 0.042 9 0 "[ . 1 . 2]" 1
26 1 3 ARG HA 1 3 ARG QB 2.500 . 3.400 2.528 2.485 2.565 . 0 0 "[ . 1 . 2]" 1
27 1 3 ARG HA 1 3 ARG QD 2.600 . 3.700 3.203 2.445 3.946 0.246 6 0 "[ . 1 . 2]" 1
28 1 3 ARG HA 1 3 ARG QG 2.500 . 3.400 1.949 1.749 2.133 . 0 0 "[ . 1 . 2]" 1
29 1 3 ARG HA 1 4 ILE H 2.700 . 3.600 2.317 1.848 2.775 . 0 0 "[ . 1 . 2]" 1
30 1 3 ARG HA 1 4 ILE HA 2.900 . 4.000 4.144 3.971 4.311 0.311 5 0 "[ . 1 . 2]" 1
31 1 3 ARG HA 1 4 ILE MD 3.000 . 4.000 3.059 2.300 3.710 . 0 0 "[ . 1 . 2]" 1
32 1 3 ARG HA 1 4 ILE MD 2.700 . 3.600 2.983 2.296 3.562 . 0 0 "[ . 1 . 2]" 1
33 1 3 ARG HA 1 4 ILE QG 2.800 . 4.200 3.657 3.090 4.229 0.029 5 0 "[ . 1 . 2]" 1
34 1 3 ARG HA 1 5 SER H 2.700 . 3.600 3.597 3.182 3.925 0.325 18 0 "[ . 1 . 2]" 1
35 1 3 ARG HA 1 6 ARG QB 2.700 . 3.900 4.430 4.311 4.653 0.753 13 10 "[ * *. ***1 *+ * - *2]" 1
36 1 3 ARG QB 1 3 ARG QD 2.500 . 3.400 2.213 2.109 2.693 . 0 0 "[ . 1 . 2]" 1
37 1 3 ARG QB 1 4 ILE H 2.700 . 3.600 2.446 1.499 3.409 0.301 5 0 "[ . 1 . 2]" 1
38 1 3 ARG QD 1 3 ARG QG 2.300 . 3.100 2.127 2.052 2.141 . 0 0 "[ . 1 . 2]" 1
39 1 3 ARG QD 1 4 ILE H 2.900 . 3.900 3.927 3.678 4.171 0.271 8 0 "[ . 1 . 2]" 1
40 1 3 ARG QD 1 4 ILE MD 2.700 . 3.600 3.749 3.554 3.966 0.366 15 0 "[ . 1 . 2]" 1
41 1 3 ARG QD 1 7 ILE H 2.900 . 7.400 7.297 6.590 7.742 0.342 3 0 "[ . 1 . 2]" 1
42 1 3 ARG QG 1 4 ILE H 2.800 . 3.400 2.833 2.672 3.022 . 0 0 "[ . 1 . 2]" 1
43 1 3 ARG QG 1 4 ILE HA 2.500 . 4.300 4.990 4.691 5.287 0.987 7 10 "[ - *. +**1 ** * * *2]" 1
44 1 3 ARG QG 1 4 ILE HB 2.400 . 5.400 5.393 4.991 5.757 0.357 14 0 "[ . 1 . 2]" 1
45 1 3 ARG QG 1 4 ILE MD 2.300 . 3.100 3.467 3.352 3.633 0.533 7 3 "[ . + 1 - * 2]" 1
46 1 3 ARG QG 1 4 ILE QG 2.300 . 3.100 3.456 3.278 3.669 0.569 17 7 "[ - . * 1 ** * + *2]" 1
47 1 3 ARG QG 1 5 SER H 2.800 . 4.400 4.240 3.650 4.750 0.350 5 0 "[ . 1 . 2]" 1
48 1 3 ARG QG 1 5 SER HA 2.800 . 6.700 6.492 5.696 7.112 0.412 18 0 "[ . 1 . 2]" 1
49 1 4 ILE H 1 4 ILE HA 2.600 . 3.500 2.543 2.468 2.633 . 0 0 "[ . 1 . 2]" 1
50 1 4 ILE H 1 4 ILE HB 2.600 . 3.500 3.106 2.736 3.450 . 0 0 "[ . 1 . 2]" 1
51 1 4 ILE H 1 4 ILE MD 2.900 . 3.900 2.107 1.814 2.377 0.086 9 0 "[ . 1 . 2]" 1
52 1 4 ILE H 1 4 ILE MD 2.900 . 3.900 1.981 1.809 2.129 0.091 9 0 "[ . 1 . 2]" 1
53 1 4 ILE H 1 4 ILE QG 2.600 . 3.500 1.750 1.692 1.843 0.008 17 0 "[ . 1 . 2]" 1
54 1 4 ILE H 1 5 SER H 2.700 . 3.600 2.818 2.532 3.017 . 0 0 "[ . 1 . 2]" 1
55 1 4 ILE H 1 5 SER HA 3.100 . 5.200 5.171 4.886 5.390 0.190 18 0 "[ . 1 . 2]" 1
56 1 4 ILE H 1 7 ILE HA 3.000 . 6.400 6.994 6.820 7.285 0.885 13 10 "[ * *. **-1 *+ * * *2]" 1
57 1 4 ILE H 1 7 ILE MD 2.500 . 3.400 3.096 2.925 3.402 0.002 15 0 "[ . 1 . 2]" 1
58 1 4 ILE HA 1 4 ILE HB 2.400 . 3.200 2.779 2.633 2.934 . 0 0 "[ . 1 . 2]" 1
59 1 4 ILE HA 1 4 ILE MD 2.400 . 3.200 2.671 1.915 3.410 0.210 10 0 "[ . 1 . 2]" 1
60 1 4 ILE HA 1 4 ILE QG 2.500 . 3.400 3.280 3.198 3.378 . 0 0 "[ . 1 . 2]" 1
61 1 4 ILE HB 1 4 ILE QG 2.500 . 3.400 2.284 2.204 2.355 . 0 0 "[ . 1 . 2]" 1
62 1 4 ILE HB 1 5 SER H 2.500 . 3.400 3.409 3.093 3.603 0.203 11 0 "[ . 1 . 2]" 1
63 1 4 ILE HB 1 5 SER HA 2.800 . 3.800 3.950 3.822 4.028 0.228 11 0 "[ . 1 . 2]" 1
64 1 4 ILE HB 1 6 ARG H 2.700 . 4.600 4.966 4.927 5.024 0.424 9 0 "[ . 1 . 2]" 1
65 1 4 ILE HB 1 7 ILE MD 2.300 . 3.100 3.653 3.407 3.902 0.802 17 10 "[ * *. ***1 *- * + *2]" 1
66 1 4 ILE HB 1 8 ILE MD 2.600 . 3.500 3.096 2.399 3.992 0.492 9 0 "[ . 1 . 2]" 1
67 1 4 ILE MD 1 5 SER HA 2.500 . 3.400 3.372 2.658 4.074 0.674 15 10 "[ * *. **-1 ** + * *2]" 1
68 1 4 ILE MD 1 6 ARG QD 2.800 . 4.100 4.491 4.340 4.599 0.499 9 0 "[ . 1 . 2]" 1
69 1 4 ILE MD 1 6 ARG QG 2.400 . 3.900 4.391 4.272 4.590 0.690 9 7 "[ * *. -+1 * . * *2]" 1
70 1 4 ILE MD 1 7 ILE HA 2.500 . 6.000 6.255 6.049 6.407 0.407 6 0 "[ . 1 . 2]" 1
71 1 4 ILE MD 1 7 ILE HB 2.400 . 4.000 4.328 4.141 4.486 0.486 6 0 "[ . 1 . 2]" 1
72 1 4 ILE QG 1 5 SER H 2.900 . 3.900 3.613 3.456 3.810 . 0 0 "[ . 1 . 2]" 1
73 1 5 SER H 1 5 SER HA 2.600 . 3.500 2.720 2.669 2.756 . 0 0 "[ . 1 . 2]" 1
74 1 5 SER H 1 5 SER QB 2.500 . 3.400 2.234 2.171 2.290 . 0 0 "[ . 1 . 2]" 1
75 1 5 SER H 1 6 ARG H 2.700 . 3.600 2.135 1.888 2.258 . 0 0 "[ . 1 . 2]" 1
76 1 5 SER H 1 6 ARG QB 2.800 . 3.800 3.804 3.493 4.024 0.224 5 0 "[ . 1 . 2]" 1
77 1 5 SER H 1 7 ILE H 3.100 . 4.200 3.279 3.066 3.399 . 0 0 "[ . 1 . 2]" 1
78 1 5 SER H 1 7 ILE MD 2.500 . 3.400 3.816 3.659 3.923 0.523 5 9 "[* - + ** *.* * *]" 1
79 1 5 SER H 1 8 ILE HB 2.800 . 5.300 5.748 5.709 5.791 0.491 9 0 "[ . 1 . 2]" 1
80 1 5 SER H 1 8 ILE MD 3.000 . 4.000 4.493 4.422 4.573 0.573 8 10 "[ * *. *+*1 ** - * *2]" 1
81 1 5 SER H 1 8 ILE QG 2.700 . 3.600 3.801 3.746 3.874 0.274 9 0 "[ . 1 . 2]" 1
82 1 5 SER HA 1 6 ARG H 2.800 . 3.800 3.334 3.301 3.364 . 0 0 "[ . 1 . 2]" 1
83 1 5 SER HA 1 6 ARG QB 2.600 . 4.600 5.016 4.916 5.117 0.517 5 9 "[* - +* ** .* * *]" 1
84 1 5 SER HA 1 6 ARG QG 2.500 . 4.400 4.916 4.763 5.143 0.743 9 10 "[ * *. **+1 *- * * *2]" 1
85 1 5 SER HA 1 7 ILE H 3.000 . 4.000 3.481 3.376 3.564 . 0 0 "[ . 1 . 2]" 1
86 1 5 SER HA 1 8 ILE H 2.800 . 3.800 3.050 2.995 3.087 . 0 0 "[ . 1 . 2]" 1
87 1 5 SER HA 1 8 ILE HB 2.500 . 3.400 3.335 3.278 3.424 0.024 9 0 "[ . 1 . 2]" 1
88 1 5 SER HA 1 8 ILE MD 2.500 . 3.400 3.347 3.275 3.396 . 0 0 "[ . 1 . 2]" 1
89 1 5 SER HA 1 8 ILE MD 2.400 . 3.200 3.244 3.190 3.280 0.080 16 0 "[ . 1 . 2]" 1
90 1 5 SER HA 1 8 ILE QG 2.700 . 3.600 1.776 1.757 1.790 0.143 8 0 "[ . 1 . 2]" 1
91 1 5 SER HA 1 9 LEU H 2.900 . 3.900 3.963 3.929 4.008 0.108 9 0 "[ . 1 . 2]" 1
92 1 5 SER HA 1 9 LEU QB 2.600 . 4.200 4.625 4.588 4.656 0.456 17 0 "[ . 1 . 2]" 1
93 1 5 SER QB 1 6 ARG QB 2.400 . 3.200 3.137 3.042 3.246 0.046 5 0 "[ . 1 . 2]" 1
94 1 5 SER QB 1 6 ARG QD 2.900 . 3.900 4.364 4.156 4.609 0.709 13 10 "[ * *. **-1 *+ * * *2]" 1
95 1 5 SER QB 1 6 ARG QG 2.500 . 3.400 4.096 3.928 4.323 0.923 9 20 [********+*-*********] 1
96 1 5 SER QB 1 7 ILE H 2.600 . 3.500 3.863 3.837 3.891 0.391 5 0 "[ . 1 . 2]" 1
97 1 5 SER QB 1 7 ILE MD 2.400 . 4.600 4.910 4.829 4.948 0.348 9 0 "[ . 1 . 2]" 1
98 1 5 SER QB 1 7 ILE QG 2.600 . 5.100 5.338 5.107 5.476 0.376 5 0 "[ . 1 . 2]" 1
99 1 5 SER QB 1 8 ILE H 2.800 . 3.800 4.211 4.180 4.243 0.443 5 0 "[ . 1 . 2]" 1
100 1 5 SER QB 1 9 LEU H 3.100 . 4.200 4.351 4.296 4.392 0.192 5 0 "[ . 1 . 2]" 1
101 1 6 ARG H 1 6 ARG HA 2.500 . 3.400 2.798 2.781 2.812 . 0 0 "[ . 1 . 2]" 1
102 1 6 ARG H 1 6 ARG QB 2.500 . 3.400 2.061 1.935 2.166 . 0 0 "[ . 1 . 2]" 1
103 1 6 ARG H 1 7 ILE H 2.700 . 3.600 2.183 2.136 2.251 . 0 0 "[ . 1 . 2]" 1
104 1 6 ARG H 1 7 ILE HA 2.500 . 4.400 4.665 4.620 4.707 0.307 13 0 "[ . 1 . 2]" 1
105 1 6 ARG H 1 7 ILE MD 2.500 . 3.400 3.667 3.586 3.835 0.435 9 0 "[ . 1 . 2]" 1
106 1 6 ARG H 1 7 ILE QG 2.700 . 3.600 3.544 3.258 3.698 0.098 6 0 "[ . 1 . 2]" 1
107 1 6 ARG HA 1 6 ARG QB 2.500 . 3.100 2.186 2.164 2.199 . 0 0 "[ . 1 . 2]" 1
108 1 6 ARG HA 1 6 ARG QD 2.500 . 3.900 4.336 4.266 4.372 0.472 7 0 "[ . 1 . 2]" 1
109 1 6 ARG HA 1 6 ARG HE 3.200 2.100 4.300 4.510 4.358 4.625 0.325 8 0 "[ . 1 . 2]" 1
110 1 6 ARG HA 1 6 ARG QG 2.500 . 3.400 3.194 3.163 3.226 . 0 0 "[ . 1 . 2]" 1
111 1 6 ARG HA 1 7 ILE H 2.700 . 3.600 3.361 3.306 3.387 . 0 0 "[ . 1 . 2]" 1
112 1 6 ARG HA 1 7 ILE QG 2.500 . 4.100 4.488 4.442 4.565 0.465 9 0 "[ . 1 . 2]" 1
113 1 6 ARG HA 1 8 ILE H 2.800 . 3.800 3.919 3.844 3.971 0.171 3 0 "[ . 1 . 2]" 1
114 1 6 ARG QB 1 6 ARG QD 2.500 . 3.400 2.070 1.947 2.120 . 0 0 "[ . 1 . 2]" 1
115 1 6 ARG QB 1 6 ARG HE 3.100 . 4.200 2.188 2.105 2.295 . 0 0 "[ . 1 . 2]" 1
116 1 6 ARG QB 1 7 ILE H 2.600 . 3.500 3.479 3.431 3.514 0.014 18 0 "[ . 1 . 2]" 1
117 1 6 ARG QB 1 7 ILE QG 2.500 . 3.400 3.638 3.571 3.731 0.331 9 0 "[ . 1 . 2]" 1
118 1 6 ARG QD 1 6 ARG HE 2.600 . 3.500 2.530 2.300 2.558 . 0 0 "[ . 1 . 2]" 1
119 1 6 ARG QD 1 7 ILE HA 2.900 . 4.500 4.899 4.789 4.975 0.475 5 0 "[ . 1 . 2]" 1
120 1 6 ARG QD 1 9 LEU QD 2.600 . 4.500 4.864 4.785 4.914 0.414 7 0 "[ . 1 . 2]" 1
121 1 6 ARG HE 1 6 ARG QG 2.900 . 3.900 2.452 2.285 3.114 . 0 0 "[ . 1 . 2]" 1
122 1 6 ARG QG 1 7 ILE H 2.500 . 3.400 2.189 2.033 2.415 . 0 0 "[ . 1 . 2]" 1
123 1 6 ARG QG 1 7 ILE HA 2.500 . 3.400 3.001 2.904 3.045 . 0 0 "[ . 1 . 2]" 1
124 1 6 ARG QG 1 7 ILE HB 2.400 . 3.200 3.427 3.229 3.732 0.532 9 1 "[ . +1 . 2]" 1
125 1 6 ARG QG 1 7 ILE MD 2.400 . 3.200 2.505 2.179 3.144 . 0 0 "[ . 1 . 2]" 1
126 1 6 ARG QG 1 7 ILE MD 2.500 . 3.400 2.476 2.170 3.064 . 0 0 "[ . 1 . 2]" 1
127 1 6 ARG QG 1 7 ILE QG 2.400 . 3.200 1.663 1.641 1.709 . 0 0 "[ . 1 . 2]" 1
128 1 6 ARG QG 1 8 ILE H 2.800 . 3.800 3.996 3.878 4.192 0.392 9 0 "[ . 1 . 2]" 1
129 1 6 ARG QG 1 10 ASP H 3.000 . 4.300 4.487 4.348 4.611 0.311 1 0 "[ . 1 . 2]" 1
130 1 7 ILE H 1 7 ILE HA 2.500 . 3.400 2.805 2.795 2.814 . 0 0 "[ . 1 . 2]" 1
131 1 7 ILE H 1 7 ILE HB 2.500 . 3.400 2.214 2.147 2.265 . 0 0 "[ . 1 . 2]" 1
132 1 7 ILE H 1 7 ILE MD 2.600 . 3.500 3.104 2.991 3.240 . 0 0 "[ . 1 . 2]" 1
133 1 7 ILE H 1 7 ILE MD 2.500 . 3.400 2.940 2.866 3.022 . 0 0 "[ . 1 . 2]" 1
134 1 7 ILE H 1 7 ILE QG 2.600 . 3.400 2.385 2.203 2.493 . 0 0 "[ . 1 . 2]" 1
135 1 7 ILE H 1 8 ILE H 2.600 . 3.500 2.031 2.017 2.061 . 0 0 "[ . 1 . 2]" 1
136 1 7 ILE H 1 8 ILE HA 3.000 . 4.400 4.691 4.675 4.721 0.321 9 0 "[ . 1 . 2]" 1
137 1 7 ILE H 1 8 ILE MD 2.700 . 3.600 3.402 3.334 3.428 . 0 0 "[ . 1 . 2]" 1
138 1 7 ILE H 1 8 ILE QG 2.400 . 3.200 3.132 3.073 3.180 . 0 0 "[ . 1 . 2]" 1
139 1 7 ILE H 1 9 LEU H 3.100 . 4.200 3.352 3.339 3.372 . 0 0 "[ . 1 . 2]" 1
140 1 7 ILE HA 1 7 ILE HB 2.500 . 3.400 2.961 2.952 2.967 . 0 0 "[ . 1 . 2]" 1
141 1 7 ILE HA 1 7 ILE MD 2.400 . 3.200 2.402 2.363 2.414 . 0 0 "[ . 1 . 2]" 1
142 1 7 ILE HA 1 7 ILE QG 2.500 . 3.400 2.178 2.113 2.274 . 0 0 "[ . 1 . 2]" 1
143 1 7 ILE HA 1 8 ILE H 2.600 . 3.500 3.318 3.297 3.357 . 0 0 "[ . 1 . 2]" 1
144 1 7 ILE HA 1 8 ILE HB 2.600 . 5.100 5.606 5.585 5.639 0.539 9 9 "[ * *. -*+1 * * * *2]" 1
145 1 7 ILE HA 1 8 ILE MD 2.600 . 3.800 4.173 4.135 4.210 0.410 1 0 "[ . 1 . 2]" 1
146 1 7 ILE HA 1 8 ILE QG 2.800 . 4.400 4.928 4.875 4.977 0.577 1 10 "[+ * -* ** *.* * *]" 1
147 1 7 ILE HA 1 9 LEU H 2.900 . 3.900 3.970 3.904 4.073 0.173 9 0 "[ . 1 . 2]" 1
148 1 7 ILE HA 1 10 ASP H 2.700 . 3.600 2.701 2.635 2.795 . 0 0 "[ . 1 . 2]" 1
149 1 7 ILE HA 1 10 ASP HA 3.000 . 4.200 4.622 4.561 4.667 0.467 9 0 "[ . 1 . 2]" 1
150 1 7 ILE HA 1 10 ASP QB 2.600 . 3.500 2.028 1.994 2.043 . 0 0 "[ . 1 . 2]" 1
151 1 7 ILE HA 1 11 PHE H 2.900 . 3.900 4.205 4.161 4.248 0.348 9 0 "[ . 1 . 2]" 1
152 1 7 ILE HB 1 7 ILE MD 2.400 . 3.200 2.155 2.040 2.230 . 0 0 "[ . 1 . 2]" 1
153 1 7 ILE HB 1 8 ILE H 2.600 . 3.500 2.896 2.691 3.014 . 0 0 "[ . 1 . 2]" 1
154 1 7 ILE HB 1 8 ILE HA 2.800 . 4.200 4.403 4.249 4.507 0.307 5 0 "[ . 1 . 2]" 1
155 1 7 ILE HB 1 8 ILE MD 2.600 . 3.500 2.559 2.310 2.721 . 0 0 "[ . 1 . 2]" 1
156 1 7 ILE HB 1 8 ILE QG 2.800 . 3.800 3.615 3.327 3.796 . 0 0 "[ . 1 . 2]" 1
157 1 7 ILE HB 1 9 LEU H 2.900 . 4.400 4.690 4.544 4.780 0.380 5 0 "[ . 1 . 2]" 1
158 1 7 ILE MD 1 8 ILE H 2.500 . 3.400 3.446 3.369 3.486 0.086 5 0 "[ . 1 . 2]" 1
159 1 7 ILE MD 1 8 ILE HA 2.600 . 3.500 3.394 3.293 3.450 . 0 0 "[ . 1 . 2]" 1
160 1 7 ILE MD 1 11 PHE QB 2.500 . 3.900 4.286 4.232 4.319 0.419 5 0 "[ . 1 . 2]" 1
161 1 7 ILE MD 1 11 PHE QE 2.700 . 3.600 2.083 2.035 2.120 . 0 0 "[ . 1 . 2]" 1
162 1 7 ILE MD 1 8 ILE H 2.900 . 4.000 4.429 4.322 4.507 0.507 5 1 "[ + 1 . 2]" 1
163 1 7 ILE QG 1 8 ILE H 2.800 . 3.600 3.947 3.863 3.997 0.397 3 0 "[ . 1 . 2]" 1
164 1 7 ILE QG 1 10 ASP H 3.000 . 4.000 4.438 4.345 4.581 0.581 9 7 "[ * *. *+1 * . - *2]" 1
165 1 7 ILE QG 1 10 ASP QB 2.700 . 3.600 3.698 3.605 3.819 0.219 9 0 "[ . 1 . 2]" 1
166 1 8 ILE H 1 8 ILE HA 2.500 . 3.400 2.882 2.878 2.885 . 0 0 "[ . 1 . 2]" 1
167 1 8 ILE H 1 8 ILE HB 2.500 . 3.400 2.586 2.559 2.609 . 0 0 "[ . 1 . 2]" 1
168 1 8 ILE H 1 8 ILE MD 2.500 . 3.400 2.375 2.349 2.387 . 0 0 "[ . 1 . 2]" 1
169 1 8 ILE H 1 8 ILE MD 2.500 . 3.400 2.351 2.325 2.363 . 0 0 "[ . 1 . 2]" 1
170 1 8 ILE H 1 8 ILE QG 2.500 . 3.400 1.860 1.791 1.915 . 0 0 "[ . 1 . 2]" 1
171 1 8 ILE H 1 9 LEU H 2.600 . 3.500 1.948 1.932 1.974 . 0 0 "[ . 1 . 2]" 1
172 1 8 ILE H 1 9 LEU HA 2.800 . 4.200 4.584 4.572 4.601 0.401 9 0 "[ . 1 . 2]" 1
173 1 8 ILE H 1 9 LEU QB 2.500 . 3.400 3.123 3.100 3.154 . 0 0 "[ . 1 . 2]" 1
174 1 8 ILE H 1 10 ASP H 3.000 . 4.000 3.269 3.237 3.282 . 0 0 "[ . 1 . 2]" 1
175 1 8 ILE HA 1 8 ILE MD 2.500 . 3.400 2.232 2.216 2.254 . 0 0 "[ . 1 . 2]" 1
176 1 8 ILE HA 1 8 ILE MD 2.400 . 3.200 1.996 1.988 2.012 . 0 0 "[ . 1 . 2]" 1
177 1 8 ILE HA 1 8 ILE QG 2.500 . 3.400 3.197 3.186 3.210 . 0 0 "[ . 1 . 2]" 1
178 1 8 ILE HA 1 9 LEU H 2.800 . 3.800 3.310 3.298 3.320 . 0 0 "[ . 1 . 2]" 1
179 1 8 ILE HA 1 9 LEU HA 3.000 . 4.400 4.691 4.681 4.697 0.297 6 0 "[ . 1 . 2]" 1
180 1 8 ILE HA 1 9 LEU QB 2.500 . 4.200 4.716 4.704 4.728 0.528 15 20 [**-***********+*****] 1
181 1 8 ILE HA 1 10 ASP H 3.000 . 4.000 3.714 3.703 3.726 . 0 0 "[ . 1 . 2]" 1
182 1 8 ILE HA 1 11 PHE H 2.700 . 3.600 2.878 2.842 2.913 . 0 0 "[ . 1 . 2]" 1
183 1 8 ILE HA 1 11 PHE HA 3.000 . 4.600 5.022 4.978 5.064 0.464 15 0 "[ . 1 . 2]" 1
184 1 8 ILE HA 1 11 PHE QB 2.600 . 3.500 2.395 2.366 2.428 . 0 0 "[ . 1 . 2]" 1
185 1 8 ILE HA 1 11 PHE QE 2.800 . 3.800 4.008 3.988 4.028 0.228 15 0 "[ . 1 . 2]" 1
186 1 8 ILE HA 1 12 LEU H 2.900 . 3.900 4.359 4.348 4.371 0.471 3 0 "[ . 1 . 2]" 1
187 1 8 ILE HA 1 12 LEU QB 2.700 . 4.600 5.101 5.072 5.142 0.542 3 10 "[* + -* ** *.* * *]" 1
188 1 8 ILE HB 1 8 ILE MD 2.400 . 3.200 3.222 3.218 3.227 0.027 4 0 "[ . 1 . 2]" 1
189 1 8 ILE HB 1 10 ASP QB 2.600 . 5.100 5.622 5.576 5.677 0.577 10 11 "[* * -* +* **.* * *]" 1
190 1 8 ILE HB 1 13 PHE QD 3.500 2.300 6.000 6.418 6.382 6.456 0.456 3 0 "[ . 1 . 2]" 1
191 1 8 ILE MD 1 10 ASP HA 2.600 . 5.500 5.931 5.911 5.950 0.450 15 0 "[ . 1 . 2]" 1
192 1 8 ILE MD 1 11 PHE H 2.600 . 3.500 3.624 3.585 3.663 0.163 9 0 "[ . 1 . 2]" 1
193 1 8 ILE MD 1 11 PHE QB 2.900 . 3.900 2.687 2.619 2.764 . 0 0 "[ . 1 . 2]" 1
194 1 8 ILE MD 1 11 PHE QE 2.700 . 3.600 3.489 3.466 3.543 . 0 0 "[ . 1 . 2]" 1
195 1 8 ILE MD 1 9 LEU H 2.700 . 3.600 3.810 3.798 3.826 0.226 17 0 "[ . 1 . 2]" 1
196 1 8 ILE MD 1 9 LEU QB 2.500 . 4.500 4.901 4.891 4.913 0.413 17 0 "[ . 1 . 2]" 1
197 1 8 ILE QG 1 9 LEU H 2.800 . 3.800 3.056 3.029 3.082 . 0 0 "[ . 1 . 2]" 1
198 1 8 ILE QG 1 9 LEU QB 2.500 . 3.800 4.197 4.165 4.234 0.434 5 0 "[ . 1 . 2]" 1
199 1 9 LEU H 1 9 LEU HA 2.500 . 3.400 2.690 2.685 2.695 . 0 0 "[ . 1 . 2]" 1
200 1 9 LEU H 1 9 LEU QB 2.500 . 3.400 1.709 1.704 1.720 . 0 0 "[ . 1 . 2]" 1
201 1 9 LEU H 1 9 LEU QD 2.400 . 3.200 2.974 2.878 3.079 . 0 0 "[ . 1 . 2]" 1
202 1 9 LEU H 1 9 LEU HG 2.400 . 3.200 3.125 3.000 3.211 0.011 13 0 "[ . 1 . 2]" 1
203 1 9 LEU H 1 10 ASP H 2.600 . 3.500 2.482 2.475 2.490 . 0 0 "[ . 1 . 2]" 1
204 1 9 LEU H 1 10 ASP HA 3.000 . 4.600 4.946 4.939 4.967 0.367 5 0 "[ . 1 . 2]" 1
205 1 9 LEU H 1 10 ASP QB 3.000 . 4.000 4.047 4.018 4.084 0.084 10 0 "[ . 1 . 2]" 1
206 1 9 LEU H 1 11 PHE H 2.900 . 3.900 3.624 3.598 3.645 . 0 0 "[ . 1 . 2]" 1
207 1 9 LEU H 1 11 PHE QB 2.900 . 4.300 4.706 4.685 4.725 0.425 9 0 "[ . 1 . 2]" 1
208 1 9 LEU H 1 12 LEU HA 2.800 . 5.800 6.315 6.288 6.350 0.550 18 11 "[* * **- ** *.* + *]" 1
209 1 9 LEU HA 1 9 LEU QB 2.400 . 3.200 2.470 2.468 2.472 . 0 0 "[ . 1 . 2]" 1
210 1 9 LEU HA 1 9 LEU QD 2.300 . 3.100 2.647 2.500 2.750 . 0 0 "[ . 1 . 2]" 1
211 1 9 LEU HA 1 9 LEU HG 2.400 . 3.200 2.315 2.244 2.405 . 0 0 "[ . 1 . 2]" 1
212 1 9 LEU HA 1 10 ASP H 2.600 . 3.500 3.383 3.377 3.390 . 0 0 "[ . 1 . 2]" 1
213 1 9 LEU HA 1 10 ASP HA 3.000 . 4.000 4.389 4.357 4.416 0.416 7 0 "[ . 1 . 2]" 1
214 1 9 LEU HA 1 10 ASP QB 2.800 . 4.400 4.904 4.891 4.920 0.520 14 9 "[* * .* ** +.* - *]" 1
215 1 9 LEU HA 1 11 PHE H 2.900 . 3.900 3.742 3.728 3.757 . 0 0 "[ . 1 . 2]" 1
216 1 9 LEU HA 1 12 LEU H 2.700 . 3.600 2.931 2.909 2.952 . 0 0 "[ . 1 . 2]" 1
217 1 9 LEU HA 1 12 LEU HA 2.700 . 4.100 4.448 4.430 4.470 0.370 18 0 "[ . 1 . 2]" 1
218 1 9 LEU HA 1 12 LEU QB 2.400 . 3.200 1.784 1.765 1.809 0.035 15 0 "[ . 1 . 2]" 1
219 1 9 LEU HA 1 13 PHE H 2.800 . 3.800 3.691 3.668 3.715 . 0 0 "[ . 1 . 2]" 1
220 1 9 LEU HA 1 13 PHE QB 2.700 . 4.100 4.644 4.610 4.690 0.590 3 20 [**+*****-***********] 1
221 1 9 LEU HA 1 13 PHE QD 3.000 . 4.000 2.944 2.916 2.978 . 0 0 "[ . 1 . 2]" 1
222 1 9 LEU HA 1 13 PHE QE 2.700 . 3.600 2.107 2.014 2.249 . 0 0 "[ . 1 . 2]" 1
223 1 9 LEU QB 1 9 LEU QD 2.300 . 3.100 1.841 1.817 1.866 . 0 0 "[ . 1 . 2]" 1
224 1 9 LEU QB 1 10 ASP H 2.500 . 3.400 2.527 2.508 2.536 . 0 0 "[ . 1 . 2]" 1
225 1 9 LEU QB 1 10 ASP HA 2.700 . 3.500 3.429 3.393 3.472 . 0 0 "[ . 1 . 2]" 1
226 1 9 LEU QB 1 11 PHE H 2.900 . 3.900 4.113 4.108 4.118 0.218 10 0 "[ . 1 . 2]" 1
227 1 9 LEU QB 1 12 LEU H 2.800 . 3.800 4.187 4.171 4.202 0.402 14 0 "[ . 1 . 2]" 1
228 1 9 LEU QB 1 12 LEU HA 3.300 2.100 5.800 6.151 6.136 6.165 0.365 14 0 "[ . 1 . 2]" 1
229 1 9 LEU QB 1 12 LEU QD 2.300 . 3.100 3.217 3.202 3.234 0.134 16 0 "[ . 1 . 2]" 1
230 1 9 LEU QB 1 13 PHE H 3.000 . 4.200 4.434 4.419 4.465 0.265 5 0 "[ . 1 . 2]" 1
231 1 9 LEU QB 1 13 PHE QD 2.700 . 3.600 3.117 3.027 3.210 . 0 0 "[ . 1 . 2]" 1
232 1 9 LEU QB 1 13 PHE QE 2.900 . 3.600 3.235 3.110 3.402 . 0 0 "[ . 1 . 2]" 1
233 1 9 LEU QD 1 10 ASP H 2.500 . 3.400 3.979 3.968 3.991 0.591 1 20 [+*************-*****] 1
234 1 9 LEU QD 1 10 ASP HA 2.700 . 4.000 4.316 4.293 4.352 0.352 5 0 "[ . 1 . 2]" 1
235 1 9 LEU QD 1 10 ASP QB 2.600 . 4.400 4.889 4.878 4.905 0.505 16 4 "[ .* 1* .+ -]" 1
236 1 9 LEU QD 1 11 PHE QB 2.500 . 5.400 5.893 5.857 5.917 0.517 15 10 "[ * *. **-1 ** + * *2]" 1
237 1 9 LEU QD 1 13 PHE HA 3.100 . 5.200 5.628 5.611 5.644 0.444 9 0 "[ . 1 . 2]" 1
238 1 9 LEU QD 1 13 PHE QB 2.600 . 3.500 3.571 3.537 3.617 0.117 3 0 "[ . 1 . 2]" 1
239 1 9 LEU HG 1 12 LEU QD 2.200 . 3.000 2.217 2.136 2.300 . 0 0 "[ . 1 . 2]" 1
240 1 10 ASP H 1 10 ASP HA 2.500 . 3.400 2.791 2.779 2.802 . 0 0 "[ . 1 . 2]" 1
241 1 10 ASP H 1 10 ASP QB 2.500 . 3.400 1.841 1.826 1.860 . 0 0 "[ . 1 . 2]" 1
242 1 10 ASP H 1 11 PHE H 2.600 . 3.500 2.282 2.275 2.304 . 0 0 "[ . 1 . 2]" 1
243 1 10 ASP H 1 11 PHE QB 2.900 . 3.900 4.233 4.229 4.248 0.348 5 0 "[ . 1 . 2]" 1
244 1 10 ASP H 1 11 PHE QE 3.200 2.100 4.300 4.649 4.622 4.664 0.364 7 0 "[ . 1 . 2]" 1
245 1 10 ASP H 1 12 LEU H 3.000 . 4.000 3.453 3.441 3.469 . 0 0 "[ . 1 . 2]" 1
246 1 10 ASP H 1 12 LEU HG 2.700 . 4.200 4.605 4.577 4.632 0.432 14 0 "[ . 1 . 2]" 1
247 1 10 ASP HA 1 10 ASP QB 2.500 . 3.400 2.532 2.521 2.542 . 0 0 "[ . 1 . 2]" 1
248 1 10 ASP HA 1 12 LEU QB 2.400 . 3.900 4.264 4.185 4.322 0.422 15 0 "[ . 1 . 2]" 1
249 1 10 ASP HA 1 13 PHE H 2.700 . 3.600 3.194 3.008 3.320 . 0 0 "[ . 1 . 2]" 1
250 1 10 ASP HA 1 13 PHE QB 2.800 . 3.800 3.818 3.711 3.896 0.096 15 0 "[ . 1 . 2]" 1
251 1 10 ASP HA 1 13 PHE QE 2.900 . 4.900 5.283 5.264 5.301 0.401 16 0 "[ . 1 . 2]" 1
252 1 10 ASP HA 1 15 ARG H 2.600 . 3.500 2.700 2.652 2.751 . 0 0 "[ . 1 . 2]" 1
253 1 10 ASP HA 1 15 ARG QB 2.500 . 3.400 2.624 2.468 2.803 . 0 0 "[ . 1 . 2]" 1
254 1 10 ASP HA 1 15 ARG QD 2.700 . 3.600 3.897 3.848 4.055 0.455 3 0 "[ . 1 . 2]" 1
255 1 10 ASP HA 1 15 ARG HE 3.000 . 4.000 4.365 3.797 4.492 0.492 9 0 "[ . 1 . 2]" 1
256 1 10 ASP HA 1 16 LYS H 3.000 . 4.200 4.652 4.602 4.692 0.492 11 0 "[ . 1 . 2]" 1
257 1 10 ASP QB 1 11 PHE H 2.600 . 3.500 2.672 2.636 2.733 . 0 0 "[ . 1 . 2]" 1
258 1 10 ASP QB 1 11 PHE QE 2.800 . 3.800 2.233 2.184 2.289 . 0 0 "[ . 1 . 2]" 1
259 1 10 ASP QB 1 12 LEU QB 3.100 . 4.600 5.100 5.091 5.107 0.507 9 10 "[ ***. *+1 ** . *-*2]" 1
260 1 10 ASP QB 1 12 LEU QD 2.500 . 4.600 5.115 5.091 5.141 0.541 3 16 "[**+*.* **** **.*-***]" 1
261 1 10 ASP QB 1 15 ARG H 2.900 . 4.300 4.780 4.761 4.793 0.493 20 0 "[ . 1 . 2]" 1
262 1 10 ASP QB 1 15 ARG QB 2.700 . 3.600 3.690 3.555 3.807 0.207 16 0 "[ . 1 . 2]" 1
263 1 10 ASP QB 1 15 ARG QG 2.800 . 3.800 3.171 3.085 3.314 . 0 0 "[ . 1 . 2]" 1
264 1 11 PHE H 1 11 PHE HA 2.500 . 3.400 2.870 2.866 2.873 . 0 0 "[ . 1 . 2]" 1
265 1 11 PHE H 1 11 PHE QB 2.500 . 3.400 2.250 2.245 2.254 . 0 0 "[ . 1 . 2]" 1
266 1 11 PHE H 1 11 PHE QE 2.700 . 3.600 4.020 4.014 4.028 0.428 7 0 "[ . 1 . 2]" 1
267 1 11 PHE H 1 12 LEU H 2.600 . 3.500 2.129 2.113 2.147 . 0 0 "[ . 1 . 2]" 1
268 1 11 PHE H 1 12 LEU HA 2.900 . 4.300 4.510 4.490 4.532 0.232 20 0 "[ . 1 . 2]" 1
269 1 11 PHE H 1 12 LEU QB 2.900 . 3.900 3.682 3.665 3.701 . 0 0 "[ . 1 . 2]" 1
270 1 11 PHE H 1 12 LEU QD 2.600 . 3.600 3.885 3.875 3.892 0.292 17 0 "[ . 1 . 2]" 1
271 1 11 PHE H 1 12 LEU HG 2.700 . 3.600 3.421 3.405 3.433 . 0 0 "[ . 1 . 2]" 1
272 1 11 PHE H 1 13 PHE H 2.800 . 3.800 3.802 3.757 3.819 0.019 9 0 "[ . 1 . 2]" 1
273 1 11 PHE HA 1 11 PHE QB 2.500 . 3.400 2.382 2.380 2.388 . 0 0 "[ . 1 . 2]" 1
274 1 11 PHE HA 1 11 PHE QE 2.500 . 3.500 3.888 3.879 3.900 0.400 5 0 "[ . 1 . 2]" 1
275 1 11 PHE HA 1 12 LEU H 2.600 . 3.500 3.150 3.139 3.158 . 0 0 "[ . 1 . 2]" 1
276 1 11 PHE HA 1 12 LEU HA 3.000 . 4.000 4.377 4.366 4.384 0.384 13 0 "[ . 1 . 2]" 1
277 1 11 PHE HA 1 12 LEU QD 2.700 . 4.500 4.912 4.898 4.927 0.427 8 0 "[ . 1 . 2]" 1
278 1 11 PHE HA 1 12 LEU HG 2.900 . 4.400 4.852 4.824 4.876 0.476 17 0 "[ . 1 . 2]" 1
279 1 11 PHE QB 1 12 LEU H 2.600 . 3.500 3.121 3.105 3.140 . 0 0 "[ . 1 . 2]" 1
280 1 11 PHE QB 1 12 LEU HA 2.800 . 3.400 3.864 3.837 3.903 0.503 18 2 "[ - . 1 . + 2]" 1
281 1 11 PHE QB 1 12 LEU QD 2.800 . 3.500 3.549 3.537 3.560 0.060 3 0 "[ . 1 . 2]" 1
282 1 11 PHE QB 1 12 LEU HG 2.800 . 3.800 3.145 3.141 3.154 . 0 0 "[ . 1 . 2]" 1
283 1 11 PHE QB 1 13 PHE H 2.500 . 4.400 4.804 4.793 4.817 0.417 6 0 "[ . 1 . 2]" 1
284 1 11 PHE QE 1 12 LEU H 2.700 . 5.200 5.588 5.569 5.597 0.397 19 0 "[ . 1 . 2]" 1
285 1 11 PHE QE 1 12 LEU QB 2.600 . 6.400 6.849 6.843 6.856 0.456 14 0 "[ . 1 . 2]" 1
286 1 11 PHE QE 1 12 LEU HG 2.600 . 6.200 6.676 6.661 6.693 0.493 18 0 "[ . 1 . 2]" 1
287 1 11 PHE QE 1 15 ARG QG 2.600 . 5.100 5.736 5.654 5.875 0.775 18 20 [************-****+**] 1
288 1 12 LEU H 1 12 LEU HA 2.500 . 3.400 2.784 2.780 2.788 . 0 0 "[ . 1 . 2]" 1
289 1 12 LEU H 1 12 LEU QB 2.500 . 3.400 1.986 1.972 2.010 . 0 0 "[ . 1 . 2]" 1
290 1 12 LEU H 1 12 LEU QD 2.600 . 3.400 3.177 3.173 3.181 . 0 0 "[ . 1 . 2]" 1
291 1 12 LEU H 1 12 LEU HG 2.500 . 3.400 2.515 2.508 2.519 . 0 0 "[ . 1 . 2]" 1
292 1 12 LEU H 1 13 PHE H 2.600 . 3.500 2.020 2.000 2.032 . 0 0 "[ . 1 . 2]" 1
293 1 12 LEU H 1 13 PHE HA 3.300 2.100 4.500 4.694 4.666 4.709 0.209 7 0 "[ . 1 . 2]" 1
294 1 12 LEU H 1 13 PHE QB 2.900 . 3.900 4.341 4.309 4.374 0.474 6 0 "[ . 1 . 2]" 1
295 1 12 LEU H 1 13 PHE QE 3.000 . 4.100 4.154 4.135 4.168 0.068 3 0 "[ . 1 . 2]" 1
296 1 12 LEU H 1 16 LYS QE 2.700 . 6.000 6.359 6.297 6.446 0.446 3 0 "[ . 1 . 2]" 1
297 1 12 LEU HA 1 12 LEU QB 2.500 . 3.400 2.413 2.406 2.419 . 0 0 "[ . 1 . 2]" 1
298 1 12 LEU HA 1 12 LEU QD 2.300 . 3.100 2.053 2.051 2.059 . 0 0 "[ . 1 . 2]" 1
299 1 12 LEU HA 1 12 LEU HG 2.500 . 3.400 2.582 2.574 2.598 . 0 0 "[ . 1 . 2]" 1
300 1 12 LEU HA 1 13 PHE H 2.600 . 3.500 3.439 3.423 3.458 . 0 0 "[ . 1 . 2]" 1
301 1 12 LEU HA 1 13 PHE QB 2.800 . 4.700 5.249 5.243 5.259 0.559 6 20 [***-*+**************] 1
302 1 12 LEU HA 1 13 PHE QE 3.000 . 4.400 4.664 4.610 4.705 0.305 17 0 "[ . 1 . 2]" 1
303 1 12 LEU QB 1 12 LEU QD 2.500 . 3.200 1.859 1.846 1.869 . 0 0 "[ . 1 . 2]" 1
304 1 12 LEU QB 1 12 LEU HG 2.500 . 3.400 2.288 2.283 2.293 . 0 0 "[ . 1 . 2]" 1
305 1 12 LEU QB 1 13 PHE H 2.600 . 3.500 2.325 2.302 2.350 . 0 0 "[ . 1 . 2]" 1
306 1 12 LEU QB 1 13 PHE HA 2.900 . 3.900 3.880 3.840 3.935 0.035 3 0 "[ . 1 . 2]" 1
307 1 12 LEU QB 1 13 PHE QD 3.100 . 4.000 2.388 2.320 2.423 . 0 0 "[ . 1 . 2]" 1
308 1 12 LEU QB 1 13 PHE QE 2.700 . 3.600 2.175 2.112 2.220 . 0 0 "[ . 1 . 2]" 1
309 1 12 LEU QD 1 13 PHE H 2.700 . 3.500 3.866 3.857 3.875 0.375 16 0 "[ . 1 . 2]" 1
310 1 12 LEU QD 1 13 PHE HA 3.200 2.100 4.600 4.892 4.866 4.934 0.334 18 0 "[ . 1 . 2]" 1
311 1 12 LEU QD 1 13 PHE QB 2.700 2.100 4.200 4.561 4.548 4.574 0.374 6 0 "[ . 1 . 2]" 1
312 1 12 LEU QD 1 13 PHE QD 2.500 . 3.400 3.370 3.337 3.386 . 0 0 "[ . 1 . 2]" 1
313 1 12 LEU QD 1 13 PHE QE 2.500 . 3.400 1.797 1.782 1.810 . 0 0 "[ . 1 . 2]" 1
314 1 12 LEU QD 1 15 ARG H 3.100 . 5.200 5.580 5.511 5.656 0.456 18 0 "[ . 1 . 2]" 1
315 1 12 LEU QD 1 15 ARG QD 2.700 . 4.500 4.612 4.459 4.732 0.232 5 0 "[ . 1 . 2]" 1
316 1 12 LEU QD 1 15 ARG QG 2.400 . 4.100 4.511 4.453 4.531 0.431 9 0 "[ . 1 . 2]" 1
317 1 12 LEU HG 1 13 PHE H 2.600 . 3.600 4.111 4.103 4.118 0.518 16 20 [************-**+****] 1
318 1 12 LEU HG 1 13 PHE QD 3.000 . 4.300 4.734 4.690 4.752 0.452 19 0 "[ . 1 . 2]" 1
319 1 12 LEU HG 1 13 PHE QE 2.800 . 3.800 4.070 4.056 4.075 0.275 17 0 "[ . 1 . 2]" 1
320 1 13 PHE H 1 13 PHE HA 2.600 . 3.500 2.943 2.938 2.949 . 0 0 "[ . 1 . 2]" 1
321 1 13 PHE H 1 13 PHE QB 2.500 . 3.400 2.604 2.573 2.638 . 0 0 "[ . 1 . 2]" 1
322 1 13 PHE H 1 13 PHE QD 3.100 . 4.200 2.522 2.475 2.552 . 0 0 "[ . 1 . 2]" 1
323 1 13 PHE H 1 13 PHE QE 2.600 . 3.500 3.941 3.926 3.952 0.452 7 0 "[ . 1 . 2]" 1
324 1 13 PHE H 1 15 ARG H 2.900 . 3.900 2.984 2.924 3.081 . 0 0 "[ . 1 . 2]" 1
325 1 13 PHE H 1 15 ARG QG 2.700 . 3.600 3.474 3.286 3.620 0.020 15 0 "[ . 1 . 2]" 1
326 1 13 PHE HA 1 13 PHE QB 2.500 . 3.400 2.336 2.332 2.340 . 0 0 "[ . 1 . 2]" 1
327 1 13 PHE HA 1 13 PHE QD 3.000 . 4.000 2.894 2.860 2.958 . 0 0 "[ . 1 . 2]" 1
328 1 13 PHE HA 1 13 PHE QE 2.500 . 4.200 4.603 4.592 4.620 0.420 3 0 "[ . 1 . 2]" 1
329 1 13 PHE HA 1 15 ARG H 3.000 . 4.000 4.018 3.924 4.121 0.121 5 0 "[ . 1 . 2]" 1
330 1 13 PHE HA 1 16 LYS QE 2.500 . 3.500 3.847 3.744 3.949 0.449 5 0 "[ . 1 . 2]" 1
331 1 13 PHE QB 1 13 PHE QD 2.900 . 3.900 1.897 1.893 1.904 0.007 16 0 "[ . 1 . 2]" 1
332 1 13 PHE QB 1 15 ARG H 2.900 . 3.800 1.779 1.764 1.793 0.136 16 0 "[ . 1 . 2]" 1
333 1 13 PHE QB 1 15 ARG QG 2.600 . 3.100 2.925 2.737 3.100 0.000 15 0 "[ . 1 . 2]" 1
334 1 13 PHE QB 1 16 LYS QB 2.400 . 4.800 5.168 5.100 5.238 0.438 18 0 "[ . 1 . 2]" 1
335 1 13 PHE QB 1 17 LYS QB 2.500 . 3.400 2.963 2.601 3.498 0.098 3 0 "[ . 1 . 2]" 1
336 1 13 PHE QD 1 15 ARG QG 2.900 . 3.900 2.606 2.561 2.641 . 0 0 "[ . 1 . 2]" 1
337 1 13 PHE QE 1 15 ARG H 3.200 2.100 4.700 5.074 4.987 5.164 0.464 18 0 "[ . 1 . 2]" 1
338 1 13 PHE QE 1 15 ARG QD 2.900 . 3.900 3.856 3.654 4.056 0.156 5 0 "[ . 1 . 2]" 1
339 1 13 PHE QE 1 15 ARG QG 2.900 . 3.600 4.087 4.047 4.135 0.535 3 9 "[* + .- ** *.* * *]" 1
340 1 15 ARG H 1 15 ARG HA 2.500 . 3.400 2.179 2.124 2.222 . 0 0 "[ . 1 . 2]" 1
341 1 15 ARG H 1 15 ARG QB 2.500 . 3.400 3.147 3.135 3.162 . 0 0 "[ . 1 . 2]" 1
342 1 15 ARG H 1 15 ARG QD 2.800 . 3.800 3.749 3.640 3.908 0.108 5 0 "[ . 1 . 2]" 1
343 1 15 ARG H 1 15 ARG QG 2.500 . 3.400 2.254 2.148 2.340 . 0 0 "[ . 1 . 2]" 1
344 1 15 ARG H 1 16 LYS H 2.700 . 3.600 2.417 2.389 2.468 . 0 0 "[ . 1 . 2]" 1
345 1 15 ARG H 1 16 LYS QE 2.800 . 4.000 4.365 4.348 4.387 0.387 20 0 "[ . 1 . 2]" 1
346 1 15 ARG HA 1 15 ARG QB 2.500 . 3.400 2.443 2.413 2.451 . 0 0 "[ . 1 . 2]" 1
347 1 15 ARG HA 1 15 ARG QD 2.600 . 3.500 2.310 2.214 2.590 . 0 0 "[ . 1 . 2]" 1
348 1 15 ARG HA 1 15 ARG QG 2.500 . 3.400 2.379 2.321 2.553 . 0 0 "[ . 1 . 2]" 1
349 1 15 ARG HA 1 16 LYS H 2.400 . 3.200 2.630 2.518 2.662 . 0 0 "[ . 1 . 2]" 1
350 1 15 ARG QB 1 15 ARG QD 2.500 . 3.400 2.271 2.055 2.374 . 0 0 "[ . 1 . 2]" 1
351 1 15 ARG QB 1 15 ARG HE 3.000 . 4.000 2.794 2.509 3.676 . 0 0 "[ . 1 . 2]" 1
352 1 15 ARG QB 1 16 LYS H 2.500 . 3.400 3.665 3.657 3.692 0.292 5 0 "[ . 1 . 2]" 1
353 1 15 ARG QD 1 16 LYS H 3.000 . 4.300 4.723 4.660 4.911 0.611 3 3 "[ + - 1 . * 2]" 1
354 1 15 ARG HE 1 15 ARG QG 2.900 . 3.900 2.159 2.111 2.210 . 0 0 "[ . 1 . 2]" 1
355 1 15 ARG QG 1 16 LYS H 2.500 . 3.600 4.104 4.065 4.139 0.539 2 11 "[ + *- ***1 ** * * *2]" 1
356 1 16 LYS H 1 16 LYS HA 2.400 . 3.200 2.903 2.884 2.917 . 0 0 "[ . 1 . 2]" 1
357 1 16 LYS H 1 16 LYS QB 2.500 . 3.400 2.772 2.758 2.799 . 0 0 "[ . 1 . 2]" 1
358 1 16 LYS H 1 16 LYS QE 3.000 . 4.000 3.881 3.851 3.908 . 0 0 "[ . 1 . 2]" 1
359 1 16 LYS H 1 16 LYS QG 2.800 . 3.600 1.948 1.813 2.058 . 0 0 "[ . 1 . 2]" 1
360 1 16 LYS H 1 17 LYS H 2.800 . 3.800 2.014 1.832 2.169 . 0 0 "[ . 1 . 2]" 1
361 1 16 LYS H 1 17 LYS HA 3.000 . 4.100 4.519 4.484 4.595 0.495 1 0 "[ . 1 . 2]" 1
362 1 16 LYS H 1 17 LYS QG 2.800 . 3.800 3.269 2.648 4.001 0.201 6 0 "[ . 1 . 2]" 1
363 1 16 LYS HA 1 16 LYS QB 2.500 . 3.400 2.224 2.212 2.233 . 0 0 "[ . 1 . 2]" 1
364 1 16 LYS HA 1 16 LYS QG 2.500 . 3.400 3.324 3.296 3.346 . 0 0 "[ . 1 . 2]" 1
365 1 16 LYS HA 1 17 LYS H 2.400 . 3.200 3.284 3.222 3.424 0.224 6 0 "[ . 1 . 2]" 1
366 1 16 LYS HA 1 17 LYS QG 2.700 . 3.800 4.324 4.158 4.436 0.636 11 15 "[-* * ***1+********2]" 1
367 1 16 LYS QB 1 16 LYS QE 2.600 . 3.500 3.479 3.416 3.569 0.069 10 0 "[ . 1 . 2]" 1
368 1 16 LYS QE 1 16 LYS QG 2.800 . 3.500 2.194 2.180 2.208 . 0 0 "[ . 1 . 2]" 1
369 1 16 LYS QE 1 17 LYS QG 2.700 . 3.600 3.055 2.807 3.314 . 0 0 "[ . 1 . 2]" 1
370 1 16 LYS QG 1 17 LYS H 3.000 . 4.000 2.944 2.400 3.143 . 0 0 "[ . 1 . 2]" 1
371 1 16 LYS QG 1 17 LYS HA 2.500 . 3.400 3.705 3.595 3.825 0.425 6 0 "[ . 1 . 2]" 1
372 1 16 LYS QG 1 17 LYS QB 2.500 . 3.400 3.469 2.805 3.689 0.289 20 0 "[ . 1 . 2]" 1
373 1 17 LYS H 1 17 LYS HA 2.600 . 3.500 2.895 2.865 2.907 . 0 0 "[ . 1 . 2]" 1
374 1 17 LYS H 1 17 LYS QB 2.500 . 3.400 2.705 2.563 2.802 . 0 0 "[ . 1 . 2]" 1
375 1 17 LYS H 1 17 LYS QG 2.600 . 3.500 2.851 2.305 3.127 . 0 0 "[ . 1 . 2]" 1
376 1 17 LYS HA 1 17 LYS QB 2.500 . 3.400 2.376 2.287 2.415 . 0 0 "[ . 1 . 2]" 1
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