NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630560 |
6cj8   |
30416 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cj8
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 408
_Distance_constraint_stats_list.Viol_count 3782
_Distance_constraint_stats_list.Viol_total 74297.313
_Distance_constraint_stats_list.Viol_max 4.355
_Distance_constraint_stats_list.Viol_rms 0.7362
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4553
_Distance_constraint_stats_list.Viol_average_violations_only 0.9822
_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 69.812 1.764 3 20 [**+*****-***********]
1 3 ARG 144.559 2.013 2 20 [*+******************]
1 4 LEU 293.752 1.932 8 20 [*-*****+************]
1 5 SER 291.872 2.208 3 20 [**+***********-*****]
1 6 LYS 518.201 4.111 20 20 [********-**********+]
1 7 PHE 1205.770 3.877 20 20 [*******************+]
1 8 PHE 783.796 4.355 2 20 [*+****-*************]
1 9 ARG 893.293 2.847 16 20 [*******-*******+****]
1 10 ASP 682.271 4.355 2 20 [*+****************-*]
1 11 PHE 859.439 4.111 20 20 [******************-+]
1 12 ILE 785.047 2.757 20 20 [**-****************+]
1 13 LEU 487.198 3.120 11 20 [*******-**+*********]
1 14 GLN 129.572 1.682 16 20 [***************+****]
1 15 ARG 48.881 0.862 10 20 [*********+*********-]
1 16 LYS 57.585 1.003 19 20 [**********-*******+*]
1 17 LYS 55.014 1.534 16 20 [**********-****+****]
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 QG 2.700 . 3.600 2.687 2.416 3.402 . 0 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 3 ARG H 3.000 . 4.000 2.625 2.351 3.243 . 0 0 "[ . 1 . 2]" 1
3 1 2 MET HA 1 3 ARG HA 3.400 2.200 4.600 4.435 4.272 4.619 0.019 18 0 "[ . 1 . 2]" 1
4 1 2 MET HA 1 3 ARG QB 3.200 2.300 4.300 3.748 3.609 4.469 0.169 8 0 "[ . 1 . 2]" 1
5 1 2 MET HA 1 3 ARG QG 3.200 2.100 4.300 5.363 3.150 5.546 1.246 3 19 "[**+**** *-**********]" 1
6 1 2 MET HA 1 4 LEU H 4.000 2.600 5.400 4.274 3.711 4.877 . 0 0 "[ . 1 . 2]" 1
7 1 2 MET HA 1 5 SER H 4.000 2.600 5.400 4.824 4.273 5.281 . 0 0 "[ . 1 . 2]" 1
8 1 2 MET QB 1 3 ARG H 3.200 2.100 4.300 2.059 1.832 2.325 0.268 15 0 "[ . 1 . 2]" 1
9 1 2 MET QB 1 3 ARG HA 3.500 2.300 4.700 4.088 3.927 4.274 . 0 0 "[ . 1 . 2]" 1
10 1 2 MET QB 1 3 ARG QB 3.200 2.100 4.300 4.038 3.667 4.658 0.358 8 0 "[ . 1 . 2]" 1
11 1 2 MET QB 1 4 LEU H 3.400 2.200 4.600 2.839 2.637 3.182 . 0 0 "[ . 1 . 2]" 1
12 1 2 MET QB 1 4 LEU HA 3.900 2.500 5.300 5.098 4.958 5.248 . 0 0 "[ . 1 . 2]" 1
13 1 2 MET QB 1 4 LEU QB 3.300 2.100 3.400 4.809 4.669 5.164 1.764 3 20 [**+***************-*] 1
14 1 2 MET QB 1 4 LEU QD 3.500 2.300 4.500 2.734 2.264 3.814 0.036 19 0 "[ . 1 . 2]" 1
15 1 2 MET QB 1 5 SER H 3.200 2.100 4.300 2.478 2.286 2.621 . 0 0 "[ . 1 . 2]" 1
16 1 2 MET QB 1 5 SER HA 3.700 2.400 5.000 4.267 4.123 4.356 . 0 0 "[ . 1 . 2]" 1
17 1 2 MET QB 1 6 LYS H 3.000 . 4.000 4.247 3.848 4.498 0.498 12 0 "[ . 1 . 2]" 1
18 1 2 MET QB 1 6 LYS QD 3.100 . 4.200 4.804 4.140 5.060 0.860 5 18 "[** *+***-**********2]" 1
19 1 2 MET QG 1 3 ARG H 4.100 2.700 5.500 3.886 3.662 4.165 . 0 0 "[ . 1 . 2]" 1
20 1 2 MET QG 1 5 SER H 3.700 2.500 5.000 4.217 3.901 4.703 . 0 0 "[ . 1 . 2]" 1
21 1 3 ARG H 1 3 ARG QB 3.000 2.100 4.000 2.530 2.234 3.272 . 0 0 "[ . 1 . 2]" 1
22 1 3 ARG H 1 3 ARG QG 3.400 2.200 4.600 4.106 2.198 4.337 0.002 8 0 "[ . 1 . 2]" 1
23 1 3 ARG H 1 5 SER H 4.000 2.600 5.400 2.938 2.447 3.527 0.153 15 0 "[ . 1 . 2]" 1
24 1 3 ARG HA 1 3 ARG QB 2.500 . 3.200 2.476 2.193 2.513 . 0 0 "[ . 1 . 2]" 1
25 1 3 ARG HA 1 3 ARG QG 2.700 . 3.600 2.406 2.312 3.359 . 0 0 "[ . 1 . 2]" 1
26 1 3 ARG HA 1 4 LEU H 2.800 . 3.800 3.498 3.443 3.547 . 0 0 "[ . 1 . 2]" 1
27 1 3 ARG HA 1 4 LEU QB 2.400 . 3.200 5.085 4.991 5.132 1.932 8 20 [*******+**-*********] 1
28 1 3 ARG HA 1 4 LEU QD 3.500 2.300 4.600 4.742 4.462 5.175 0.575 15 4 "[ - . 1 * +* 2]" 1
29 1 3 ARG HA 1 5 SER H 3.200 2.100 4.300 4.337 4.103 4.459 0.159 20 0 "[ . 1 . 2]" 1
30 1 3 ARG HA 1 6 LYS H 2.400 . 3.200 5.052 4.838 5.213 2.013 2 20 [*+*****-************] 1
31 1 3 ARG QB 1 3 ARG QD 2.200 . 3.000 2.269 2.247 2.318 . 0 0 "[ . 1 . 2]" 1
32 1 3 ARG QB 1 4 LEU H 3.000 . 4.000 2.686 2.508 3.369 . 0 0 "[ . 1 . 2]" 1
33 1 3 ARG QB 1 4 LEU HA 3.100 . 4.200 4.167 4.086 4.249 0.049 5 0 "[ . 1 . 2]" 1
34 1 3 ARG QB 1 4 LEU QD . 2.300 3.000 3.190 3.074 3.919 0.919 8 1 "[ . + 1 . 2]" 1
35 1 3 ARG QB 1 5 SER H 2.300 . 3.100 4.555 4.398 4.841 1.741 8 20 [*******+******-*****] 1
36 1 3 ARG QD 1 3 ARG HE 2.400 . 3.100 2.574 2.570 2.578 . 0 0 "[ . 1 . 2]" 1
37 1 3 ARG QD 1 3 ARG QG 2.200 . 3.000 2.150 2.068 2.167 . 0 0 "[ . 1 . 2]" 1
38 1 3 ARG QD 1 4 LEU H 2.800 . 3.800 3.915 3.847 4.039 0.239 11 0 "[ . 1 . 2]" 1
39 1 3 ARG QD 1 4 LEU QB 2.200 . 3.000 3.286 3.220 3.367 0.367 2 0 "[ . 1 . 2]" 1
40 1 4 LEU H 1 4 LEU HA 3.000 . 4.000 2.898 2.884 2.908 . 0 0 "[ . 1 . 2]" 1
41 1 4 LEU H 1 4 LEU QB 3.000 . 3.900 2.603 2.518 2.671 . 0 0 "[ . 1 . 2]" 1
42 1 4 LEU H 1 4 LEU QD 3.200 2.100 4.300 2.092 1.842 2.750 0.258 8 0 "[ . 1 . 2]" 1
43 1 4 LEU H 1 5 SER H 3.000 . 4.100 2.247 2.142 2.364 . 0 0 "[ . 1 . 2]" 1
44 1 4 LEU H 1 5 SER HA 4.000 2.600 5.400 4.598 4.541 4.655 . 0 0 "[ . 1 . 2]" 1
45 1 4 LEU H 1 6 LYS H 3.700 2.400 5.000 4.257 4.105 4.384 . 0 0 "[ . 1 . 2]" 1
46 1 4 LEU H 1 6 LYS QD 2.500 . 3.400 4.152 3.758 4.221 0.821 2 19 [*+*****-***********2] 1
47 1 4 LEU H 1 8 PHE H 4.100 2.700 5.500 5.968 5.867 6.010 0.510 19 2 "[ . - 1 . +2]" 1
48 1 4 LEU HA 1 4 LEU QD 2.800 . 3.500 3.233 3.176 3.386 . 0 0 "[ . 1 . 2]" 1
49 1 4 LEU HA 1 5 SER H 3.000 . 4.000 3.362 3.325 3.397 . 0 0 "[ . 1 . 2]" 1
50 1 4 LEU HA 1 6 LYS QD 2.300 . 3.100 2.723 2.534 2.819 . 0 0 "[ . 1 . 2]" 1
51 1 4 LEU HA 1 8 PHE H 2.400 . 3.200 4.333 4.238 4.399 1.199 2 20 [*+********-*********] 1
52 1 4 LEU HA 1 8 PHE QB 2.300 . 3.000 4.628 4.553 4.689 1.689 2 20 [*+*****************-] 1
53 1 4 LEU QB 1 4 LEU QD 2.500 . 3.000 2.046 1.921 2.082 . 0 0 "[ . 1 . 2]" 1
54 1 4 LEU QB 1 5 SER H 2.600 . 3.500 3.880 3.830 3.918 0.418 19 0 "[ . 1 . 2]" 1
55 1 4 LEU QB 1 6 LYS QE 2.500 2.200 3.400 4.365 4.098 4.822 1.422 11 20 [*-********+*********] 1
56 1 4 LEU QB 1 7 PHE QE 3.300 2.100 4.200 3.032 2.948 3.088 . 0 0 "[ . 1 . 2]" 1
57 1 4 LEU QB 1 7 PHE HZ 3.600 2.300 4.900 5.106 5.021 5.154 0.254 10 0 "[ . 1 . 2]" 1
58 1 4 LEU QD 1 5 SER H 3.500 2.300 4.700 2.596 2.369 3.352 . 0 0 "[ . 1 . 2]" 1
59 1 4 LEU QD 1 5 SER HA 3.800 2.500 5.100 2.445 2.395 2.608 0.105 3 0 "[ . 1 . 2]" 1
60 1 4 LEU QD 1 6 LYS H 2.300 . 3.100 4.130 4.023 4.384 1.284 2 20 [*+********-*********] 1
61 1 4 LEU QD 1 6 LYS QD 2.500 . 3.400 4.390 4.160 4.543 1.143 16 20 [***************+***-] 1
62 1 4 LEU QD 1 6 LYS QE 3.500 2.300 4.500 4.987 4.931 5.093 0.593 5 3 "[ + 1- . *]" 1
63 1 4 LEU QD 1 7 PHE H 4.100 2.700 5.500 3.958 3.910 4.023 . 0 0 "[ . 1 . 2]" 1
64 1 4 LEU QD 1 7 PHE QB 2.900 . 3.100 4.180 4.147 4.220 1.120 16 20 [**-************+****] 1
65 1 4 LEU QD 1 7 PHE QD 3.900 2.500 4.900 2.634 2.562 2.764 . 0 0 "[ . 1 . 2]" 1
66 1 4 LEU QD 1 7 PHE QE 3.400 2.200 4.300 2.099 2.051 2.212 0.149 6 0 "[ . 1 . 2]" 1
67 1 4 LEU QD 1 7 PHE HZ 3.100 . 4.200 4.128 4.087 4.220 0.020 11 0 "[ . 1 . 2]" 1
68 1 4 LEU QD 1 8 PHE H 3.800 2.500 5.100 3.474 3.430 3.566 . 0 0 "[ . 1 . 2]" 1
69 1 4 LEU QD 1 8 PHE QB 2.700 . 3.600 2.240 2.167 2.332 . 0 0 "[ . 1 . 2]" 1
70 1 4 LEU QD 1 8 PHE QE 3.800 2.800 5.100 4.776 4.725 4.887 . 0 0 "[ . 1 . 2]" 1
71 1 4 LEU QD 1 8 PHE HZ 3.500 2.800 4.700 5.920 5.860 6.039 1.339 12 20 [*****-*****+********] 1
72 1 4 LEU QD 1 9 ARG H 4.700 3.100 6.300 4.972 4.911 5.040 . 0 0 "[ . 1 . 2]" 1
73 1 5 SER H 1 5 SER HA 2.800 . 3.800 2.825 2.789 2.851 . 0 0 "[ . 1 . 2]" 1
74 1 5 SER H 1 5 SER QB 2.700 . 3.600 2.467 2.276 2.625 . 0 0 "[ . 1 . 2]" 1
75 1 5 SER H 1 6 LYS H 3.000 . 4.000 2.566 2.511 2.662 . 0 0 "[ . 1 . 2]" 1
76 1 5 SER H 1 6 LYS QD 2.600 . 3.500 3.503 3.150 3.705 0.205 5 0 "[ . 1 . 2]" 1
77 1 5 SER H 1 6 LYS QG 3.800 2.500 5.100 5.099 2.980 5.458 0.358 6 0 "[ . 1 . 2]" 1
78 1 5 SER H 1 7 PHE H 3.800 2.500 5.100 4.066 3.979 4.143 . 0 0 "[ . 1 . 2]" 1
79 1 5 SER H 1 7 PHE QB 3.000 . 4.000 5.087 4.970 5.163 1.163 2 20 [*+********-*********] 1
80 1 5 SER H 1 7 PHE QE 3.800 2.500 5.100 5.895 5.849 5.935 0.835 7 20 [******+*******-*****] 1
81 1 5 SER H 1 8 PHE H 3.600 2.300 4.900 4.578 4.522 4.618 . 0 0 "[ . 1 . 2]" 1
82 1 5 SER H 1 8 PHE QB . 3.000 3.800 4.375 4.323 4.397 0.597 11 20 [**********+***-*****] 1
83 1 5 SER H 1 9 ARG H 3.500 2.300 4.700 5.857 5.773 5.889 1.189 2 20 [*+********-*********] 1
84 1 5 SER H 1 9 ARG QB 3.300 2.100 4.500 6.291 6.251 6.346 1.846 20 20 [*****************-*+] 1
85 1 5 SER HA 1 5 SER QB 2.500 . 3.400 2.380 2.209 2.486 . 0 0 "[ . 1 . 2]" 1
86 1 5 SER HA 1 6 LYS QB 3.500 2.300 4.700 5.216 5.162 5.533 0.833 20 3 "[ * 1- . +]" 1
87 1 5 SER HA 1 6 LYS QD 3.400 2.200 4.600 4.648 4.453 4.819 0.219 11 0 "[ . 1 . 2]" 1
88 1 5 SER HA 1 7 PHE H 2.400 . 3.200 3.504 3.476 3.537 0.337 15 0 "[ . 1 . 2]" 1
89 1 5 SER HA 1 7 PHE QB 2.900 . 3.900 5.160 5.119 5.183 1.283 15 20 [****-*********+*****] 1
90 1 5 SER HA 1 7 PHE QE 3.100 . 4.200 4.650 4.597 4.687 0.487 13 0 "[ . 1 . 2]" 1
91 1 5 SER HA 1 7 PHE HZ 3.900 2.500 5.300 6.566 6.511 6.604 1.304 20 20 [***************-***+] 1
92 1 5 SER HA 1 8 PHE QB 2.200 2.200 3.000 2.125 2.101 2.147 0.099 10 0 "[ . 1 . 2]" 1
93 1 5 SER HA 1 9 ARG H 2.300 . 3.100 4.025 3.965 4.059 0.959 19 20 [****-*************+*] 1
94 1 5 SER QB 1 7 PHE QE 3.100 . 4.200 6.239 6.062 6.408 2.208 3 20 [**+*-***************] 1
95 1 6 LYS H 1 6 LYS HA 2.700 . 3.600 2.924 2.918 2.940 . 0 0 "[ . 1 . 2]" 1
96 1 6 LYS H 1 6 LYS QB 2.300 . 3.100 2.467 2.372 3.022 . 0 0 "[ . 1 . 2]" 1
97 1 6 LYS H 1 6 LYS QG 3.000 . 4.000 3.037 1.346 3.335 0.654 11 2 "[ - 1+ . 2]" 1
98 1 6 LYS H 1 7 PHE H 3.600 2.300 4.900 2.325 2.192 2.365 0.108 11 0 "[ . 1 . 2]" 1
99 1 6 LYS H 1 7 PHE QB 2.800 . 3.800 3.885 3.798 3.915 0.115 19 0 "[ . 1 . 2]" 1
100 1 6 LYS H 1 8 PHE H 2.400 . 3.200 3.425 3.292 3.463 0.263 7 0 "[ . 1 . 2]" 1
101 1 6 LYS H 1 8 PHE QB 3.200 2.300 4.300 4.328 4.259 4.361 0.061 7 0 "[ . 1 . 2]" 1
102 1 6 LYS H 1 9 ARG H 4.300 2.800 5.800 4.183 4.027 4.225 . 0 0 "[ . 1 . 2]" 1
103 1 6 LYS HA 1 6 LYS QB 2.400 . 3.200 2.154 2.135 2.161 . 0 0 "[ . 1 . 2]" 1
104 1 6 LYS HA 1 6 LYS QD 2.200 . 3.000 3.861 3.843 4.016 1.016 20 20 [*******-***********+] 1
105 1 6 LYS HA 1 6 LYS QG 2.600 . 3.500 3.369 2.979 3.430 . 0 0 "[ . 1 . 2]" 1
106 1 6 LYS HA 1 7 PHE H 2.600 . 3.500 3.385 3.347 3.395 . 0 0 "[ . 1 . 2]" 1
107 1 6 LYS HA 1 8 PHE H 3.000 . 4.000 3.972 3.902 4.005 0.005 2 0 "[ . 1 . 2]" 1
108 1 6 LYS HA 1 8 PHE QB 3.700 2.400 5.000 5.116 5.101 5.142 0.142 5 0 "[ . 1 . 2]" 1
109 1 6 LYS HA 1 9 ARG H 3.000 . 4.000 3.082 2.952 3.116 . 0 0 "[ . 1 . 2]" 1
110 1 6 LYS HA 1 9 ARG HA 3.200 2.100 4.300 4.854 4.753 4.886 0.586 2 17 "[*+**.**-** ********2]" 1
111 1 6 LYS HA 1 9 ARG QB 2.700 . 3.600 2.043 1.961 2.072 . 0 0 "[ . 1 . 2]" 1
112 1 6 LYS HA 1 9 ARG HE 4.000 2.600 5.400 5.427 5.006 5.496 0.096 16 0 "[ . 1 . 2]" 1
113 1 6 LYS HA 1 9 ARG QG 2.900 . 3.900 3.581 3.529 3.636 . 0 0 "[ . 1 . 2]" 1
114 1 6 LYS HA 1 11 PHE H 3.200 2.100 4.300 6.504 6.325 6.545 2.245 16 20 [***************+***-] 1
115 1 6 LYS QB 1 6 LYS QE 3.300 2.100 4.500 3.852 2.295 3.978 . 0 0 "[ . 1 . 2]" 1
116 1 6 LYS QB 1 7 PHE H 3.800 2.500 5.100 3.722 3.521 3.755 . 0 0 "[ . 1 . 2]" 1
117 1 6 LYS QB 1 8 PHE H 2.400 . 3.200 4.797 4.651 4.816 1.616 14 20 [*************+*****-] 1
118 1 6 LYS QB 1 9 ARG H 2.600 . 3.500 4.491 4.282 4.525 1.025 16 20 [***************+***-] 1
119 1 6 LYS QB 1 9 ARG QD 2.200 . 3.000 3.998 3.936 4.054 1.054 16 20 [*******-*******+****] 1
120 1 6 LYS QB 1 11 PHE H 3.900 2.500 5.300 7.096 6.601 7.176 1.876 16 20 [***************+***-] 1
121 1 6 LYS QD 1 7 PHE H 4.000 2.600 5.400 2.480 2.433 2.552 0.167 16 0 "[ . 1 . 2]" 1
122 1 6 LYS QD 1 7 PHE QE 4.200 2.700 5.700 5.774 5.541 5.844 0.144 19 0 "[ . 1 . 2]" 1
123 1 6 LYS QD 1 7 PHE HZ 4.000 2.600 5.400 7.479 7.119 7.554 2.154 19 20 [****-*************+*] 1
124 1 6 LYS QG 1 7 PHE H 4.700 3.100 6.300 3.181 3.103 3.519 . 0 0 "[ . 1 . 2]" 1
125 1 6 LYS QG 1 8 PHE H 3.100 . 4.200 4.484 4.424 4.655 0.455 20 0 "[ . 1 . 2]" 1
126 1 6 LYS QG 1 8 PHE HA 3.100 . 4.200 6.620 6.524 7.169 2.969 20 20 [***********-*******+] 1
127 1 6 LYS QG 1 9 ARG H 3.000 . 4.000 4.597 4.530 4.947 0.947 20 20 [-******************+] 1
128 1 6 LYS QG 1 11 PHE H 2.800 . 3.800 6.666 6.430 7.911 4.111 20 20 [**-****************+] 1
129 1 7 PHE H 1 7 PHE HA 2.800 . 3.800 2.902 2.899 2.904 . 0 0 "[ . 1 . 2]" 1
130 1 7 PHE H 1 7 PHE QB 2.500 . 3.400 2.390 2.371 2.415 . 0 0 "[ . 1 . 2]" 1
131 1 7 PHE H 1 7 PHE QE 2.900 . 3.900 4.488 4.473 4.531 0.631 5 20 [****+***-***********] 1
132 1 7 PHE H 1 7 PHE HZ 4.200 2.700 5.700 5.931 5.917 5.978 0.278 5 0 "[ . 1 . 2]" 1
133 1 7 PHE H 1 8 PHE H 2.900 . 3.900 1.564 1.558 1.577 0.342 2 0 "[ . 1 . 2]" 1
134 1 7 PHE H 1 8 PHE HA 3.100 . 4.200 4.203 4.176 4.211 0.011 8 0 "[ . 1 . 2]" 1
135 1 7 PHE H 1 8 PHE QB 2.300 . 3.100 3.222 3.187 3.285 0.185 20 0 "[ . 1 . 2]" 1
136 1 7 PHE H 1 8 PHE QE 4.000 2.600 5.400 6.209 6.190 6.229 0.829 20 20 [*******-***********+] 1
137 1 7 PHE H 1 8 PHE HZ 3.200 2.100 4.300 8.152 8.133 8.177 3.877 20 20 [*******-***********+] 1
138 1 7 PHE H 1 9 ARG H 2.200 . 3.000 2.766 2.728 2.778 . 0 0 "[ . 1 . 2]" 1
139 1 7 PHE H 1 9 ARG HA 2.500 . 3.400 5.585 5.562 5.599 2.199 19 20 [****-*************+*] 1
140 1 7 PHE H 1 9 ARG QB 2.400 2.100 3.200 4.203 4.176 4.225 1.025 20 20 [*****-*************+] 1
141 1 7 PHE H 1 9 ARG QG 2.400 . 3.200 5.078 5.056 5.129 1.929 18 20 [*******-*********+**] 1
142 1 7 PHE H 1 10 ASP QB 4.100 2.700 5.000 4.591 4.550 4.611 . 0 0 "[ . 1 . 2]" 1
143 1 7 PHE H 1 11 PHE H 3.500 2.300 4.700 5.537 5.457 5.557 0.857 14 20 [****-********+******] 1
144 1 7 PHE H 1 12 ILE MD 4.200 2.700 5.700 5.516 5.504 5.544 . 0 0 "[ . 1 . 2]" 1
145 1 7 PHE HA 1 7 PHE QB 2.600 . 3.500 2.274 2.272 2.282 . 0 0 "[ . 1 . 2]" 1
146 1 7 PHE HA 1 7 PHE QE 2.800 . 3.800 4.855 4.837 4.866 1.066 16 20 [***************+***-] 1
147 1 7 PHE HA 1 8 PHE QE 3.800 2.500 5.100 7.697 7.684 7.722 2.622 20 20 [*******-***********+] 1
148 1 7 PHE HA 1 9 ARG H 2.400 . 3.200 3.476 3.463 3.533 0.333 20 0 "[ . 1 . 2]" 1
149 1 7 PHE HA 1 9 ARG HA 2.800 . 3.800 5.829 5.821 5.857 2.057 20 20 [-******************+] 1
150 1 7 PHE HA 1 10 ASP H 2.400 . 3.200 2.972 2.958 2.985 . 0 0 "[ . 1 . 2]" 1
151 1 7 PHE HA 1 10 ASP QB 3.000 . 4.000 2.226 2.187 2.242 . 0 0 "[ . 1 . 2]" 1
152 1 7 PHE HA 1 11 PHE H 3.400 2.200 4.600 3.967 3.908 3.988 . 0 0 "[ . 1 . 2]" 1
153 1 7 PHE HA 1 11 PHE QE 3.700 2.400 5.000 3.365 3.287 3.396 . 0 0 "[ . 1 . 2]" 1
154 1 7 PHE HA 1 12 ILE MD 3.100 . 4.200 4.770 4.748 4.787 0.587 19 20 [******************+-] 1
155 1 7 PHE HA 1 12 ILE MD 3.200 2.100 4.300 4.723 4.702 4.738 0.438 19 0 "[ . 1 . 2]" 1
156 1 7 PHE QB 1 8 PHE H 2.500 . 3.400 3.215 3.185 3.240 . 0 0 "[ . 1 . 2]" 1
157 1 7 PHE QB 1 9 ARG H 2.400 . 3.200 4.466 4.454 4.498 1.298 20 20 [**************-****+] 1
158 1 7 PHE QB 1 11 PHE H 3.100 . 4.200 5.240 5.211 5.254 1.054 15 20 [**********-***+*****] 1
159 1 7 PHE QB 1 11 PHE HA 4.700 3.100 6.300 7.376 7.345 7.395 1.095 15 20 [**************+***-*] 1
160 1 7 PHE QB 1 12 ILE H 3.700 2.400 5.000 6.292 6.286 6.296 1.296 12 20 [**********-+********] 1
161 1 7 PHE QB 1 12 ILE MD 3.300 2.100 4.500 4.773 4.761 4.785 0.285 5 0 "[ . 1 . 2]" 1
162 1 7 PHE QB 1 12 ILE MD 3.700 2.400 5.000 4.715 4.704 4.726 . 0 0 "[ . 1 . 2]" 1
163 1 7 PHE QB 1 12 ILE QG 3.400 2.300 4.600 5.608 5.597 5.617 1.017 8 20 [*******+**********-*] 1
164 1 7 PHE QB 1 13 LEU QD 2.800 . 3.800 6.901 6.886 6.920 3.120 11 20 [**********+***-*****] 1
165 1 7 PHE QD 1 12 ILE MD 3.800 2.500 5.100 3.542 3.523 3.566 . 0 0 "[ . 1 . 2]" 1
166 1 7 PHE QD 1 12 ILE MD 3.900 2.600 5.200 3.524 3.506 3.547 . 0 0 "[ . 1 . 2]" 1
167 1 7 PHE QD 1 13 LEU QD 4.100 2.700 5.500 6.623 6.607 6.643 1.143 19 20 [***********-******+*] 1
168 1 7 PHE QE 1 8 PHE HA 3.500 2.300 4.700 3.243 3.225 3.252 . 0 0 "[ . 1 . 2]" 1
169 1 7 PHE QE 1 8 PHE QB 2.700 . 3.600 2.277 2.249 2.292 . 0 0 "[ . 1 . 2]" 1
170 1 7 PHE QE 1 9 ARG H 2.600 . 3.500 5.247 5.236 5.260 1.760 5 20 [**-*+***************] 1
171 1 7 PHE QE 1 9 ARG HA 3.500 2.300 4.700 6.749 6.744 6.753 2.053 14 20 [*************+*-****] 1
172 1 7 PHE QE 1 10 ASP H 3.300 2.100 4.500 5.298 5.286 5.308 0.808 11 20 [*******-**+*********] 1
173 1 7 PHE QE 1 10 ASP HA 3.300 2.100 4.500 7.361 7.355 7.372 2.872 16 20 [*******-*******+****] 1
174 1 7 PHE QE 1 10 ASP QB 3.200 2.100 4.300 4.729 4.720 4.745 0.445 11 0 "[ . 1 . 2]" 1
175 1 7 PHE QE 1 11 PHE H 4.300 2.800 5.800 4.655 4.629 4.667 . 0 0 "[ . 1 . 2]" 1
176 1 7 PHE QE 1 11 PHE QB 3.800 2.700 5.100 3.199 3.137 3.219 . 0 0 "[ . 1 . 2]" 1
177 1 7 PHE QE 1 12 ILE H 3.500 2.300 4.700 4.612 4.602 4.644 . 0 0 "[ . 1 . 2]" 1
178 1 7 PHE QE 1 12 ILE HA 3.600 2.300 4.900 5.235 5.203 5.245 0.345 13 0 "[ . 1 . 2]" 1
179 1 7 PHE QE 1 12 ILE HB 3.100 . 4.200 4.982 4.969 4.993 0.793 8 20 [*******+*******-****] 1
180 1 7 PHE QE 1 12 ILE MD 2.900 . 3.900 2.035 2.014 2.069 . 0 0 "[ . 1 . 2]" 1
181 1 7 PHE QE 1 12 ILE MD 2.500 . 3.400 2.034 2.012 2.067 . 0 0 "[ . 1 . 2]" 1
182 1 7 PHE QE 1 12 ILE QG 3.100 2.200 4.200 3.209 3.201 3.218 . 0 0 "[ . 1 . 2]" 1
183 1 7 PHE QE 1 13 LEU QD 3.000 . 4.100 6.161 6.138 6.181 2.081 19 20 [**-***************+*] 1
184 1 7 PHE QE 1 15 ARG QD 2.800 . 3.800 4.400 4.345 4.565 0.765 19 20 [******************+-] 1
185 1 7 PHE HZ 1 8 PHE QB 4.000 2.600 5.400 3.099 3.051 3.146 . 0 0 "[ . 1 . 2]" 1
186 1 7 PHE HZ 1 9 ARG H 4.100 2.700 5.500 6.174 6.157 6.213 0.713 5 20 [****+**-************] 1
187 1 7 PHE HZ 1 9 ARG HA 4.000 2.600 5.400 7.471 7.463 7.486 2.086 5 20 [****+******-********] 1
188 1 7 PHE HZ 1 10 ASP H 4.200 2.700 5.700 6.177 6.164 6.189 0.489 16 0 "[ . 1 . 2]" 1
189 1 7 PHE HZ 1 10 ASP QB 4.000 2.600 5.400 6.056 6.038 6.077 0.677 16 20 [***************+***-] 1
190 1 7 PHE HZ 1 12 ILE H 4.000 2.600 5.400 5.024 4.990 5.059 . 0 0 "[ . 1 . 2]" 1
191 1 7 PHE HZ 1 12 ILE HA 4.200 2.700 5.700 5.398 5.364 5.418 . 0 0 "[ . 1 . 2]" 1
192 1 7 PHE HZ 1 12 ILE HB 3.800 2.500 5.100 4.780 4.765 4.794 . 0 0 "[ . 1 . 2]" 1
193 1 7 PHE HZ 1 12 ILE MD 2.500 . 3.400 2.230 2.201 2.250 . 0 0 "[ . 1 . 2]" 1
194 1 7 PHE HZ 1 12 ILE MD 2.500 . 3.400 2.226 2.197 2.245 . 0 0 "[ . 1 . 2]" 1
195 1 7 PHE HZ 1 12 ILE QG 3.400 2.200 4.600 2.475 2.460 2.488 . 0 0 "[ . 1 . 2]" 1
196 1 7 PHE HZ 1 13 LEU H 4.100 2.700 5.500 7.095 7.079 7.114 1.614 8 20 [*******+**-*********] 1
197 1 7 PHE HZ 1 13 LEU QD 3.100 . 4.200 6.561 6.530 6.585 2.385 11 20 [**-*******+*********] 1
198 1 7 PHE HZ 1 15 ARG QD 3.000 . 4.000 4.837 4.777 4.862 0.862 10 20 [****-****+**********] 1
199 1 8 PHE H 1 8 PHE HA 2.800 . 3.800 2.809 2.788 2.815 . 0 0 "[ . 1 . 2]" 1
200 1 8 PHE H 1 8 PHE QB 2.700 . 3.600 1.977 1.948 2.016 . 0 0 "[ . 1 . 2]" 1
201 1 8 PHE H 1 8 PHE QE 3.300 2.100 4.500 5.179 5.165 5.183 0.683 2 20 [*+*****-************] 1
202 1 8 PHE H 1 9 ARG H 2.500 . 3.400 2.076 2.055 2.090 . 0 0 "[ . 1 . 2]" 1
203 1 8 PHE HA 1 8 PHE QB 2.600 . 3.500 2.183 2.177 2.186 . 0 0 "[ . 1 . 2]" 1
204 1 8 PHE HA 1 8 PHE QE 3.600 2.300 4.900 5.021 5.014 5.026 0.126 16 0 "[ . 1 . 2]" 1
205 1 8 PHE HA 1 9 ARG H 2.600 . 3.500 3.269 3.259 3.273 . 0 0 "[ . 1 . 2]" 1
206 1 8 PHE HA 1 10 ASP H 2.800 . 3.800 3.410 3.397 3.423 . 0 0 "[ . 1 . 2]" 1
207 1 8 PHE HA 1 10 ASP QB 4.200 2.700 5.500 4.259 4.241 4.282 . 0 0 "[ . 1 . 2]" 1
208 1 8 PHE HA 1 11 PHE H 2.500 . 3.400 3.341 3.312 3.360 . 0 0 "[ . 1 . 2]" 1
209 1 8 PHE HA 1 11 PHE QB 2.400 2.100 3.200 3.875 3.858 3.887 0.687 7 20 [******+********-****] 1
210 1 8 PHE HA 1 11 PHE QE 3.500 2.300 4.700 5.506 5.481 5.525 0.825 20 20 [*******-***********+] 1
211 1 8 PHE QB 1 8 PHE QE 4.000 2.600 5.000 3.860 3.853 3.865 . 0 0 "[ . 1 . 2]" 1
212 1 8 PHE QB 1 9 ARG H 3.500 2.300 4.700 3.280 3.265 3.293 . 0 0 "[ . 1 . 2]" 1
213 1 8 PHE QB 1 9 ARG HA 2.800 . 3.800 4.666 4.659 4.674 0.874 19 20 [*****-************+*] 1
214 1 8 PHE QB 1 11 PHE H 2.900 2.400 3.900 5.077 5.047 5.098 1.198 19 20 [****-*************+*] 1
215 1 8 PHE QB 1 11 PHE QB 3.300 2.100 3.600 5.430 5.412 5.445 1.845 7 20 [******+********-****] 1
216 1 8 PHE QE 1 10 ASP HA 4.100 2.700 5.500 7.814 7.797 7.834 2.334 12 20 [**-********+********] 1
217 1 8 PHE QE 1 10 ASP QB 4.100 2.700 5.400 7.330 7.322 7.340 1.940 2 20 [*+***-**************] 1
218 1 8 PHE QE 1 12 ILE MD 3.900 2.500 5.300 5.511 5.488 5.523 0.223 19 0 "[ . 1 . 2]" 1
219 1 8 PHE QE 1 12 ILE MD 4.100 2.700 5.500 2.542 2.531 2.562 0.169 5 0 "[ . 1 . 2]" 1
220 1 8 PHE HZ 1 9 ARG H 2.600 . 3.500 6.320 6.287 6.347 2.847 16 20 [***************+***-] 1
221 1 8 PHE HZ 1 10 ASP HA 3.800 2.500 5.100 9.393 9.363 9.455 4.355 2 20 [*+*****************-] 1
222 1 8 PHE HZ 1 11 PHE H 4.300 2.800 5.800 8.009 7.974 8.046 2.246 16 20 [***************+***-] 1
223 1 8 PHE HZ 1 12 ILE MD 3.900 2.500 5.300 6.909 6.887 6.932 1.632 19 20 [*******-**********+*] 1
224 1 9 ARG H 1 9 ARG HA 2.800 . 3.800 2.838 2.834 2.847 . 0 0 "[ . 1 . 2]" 1
225 1 9 ARG H 1 9 ARG QB 2.600 . 3.500 2.374 2.352 2.407 . 0 0 "[ . 1 . 2]" 1
226 1 9 ARG H 1 9 ARG QG 3.000 . 4.100 3.204 3.178 3.244 . 0 0 "[ . 1 . 2]" 1
227 1 9 ARG H 1 10 ASP HA 5.000 3.200 6.800 4.648 4.623 4.667 . 0 0 "[ . 1 . 2]" 1
228 1 9 ARG H 1 10 ASP QB 4.300 2.800 5.800 3.802 3.789 3.840 . 0 0 "[ . 1 . 2]" 1
229 1 9 ARG H 1 11 PHE H 2.900 . 3.900 3.849 3.829 3.858 . 0 0 "[ . 1 . 2]" 1
230 1 9 ARG H 1 11 PHE HA 3.500 2.300 4.700 6.703 6.694 6.717 2.017 19 20 [***********-******+*] 1
231 1 9 ARG H 1 11 PHE QB 3.500 2.400 4.700 5.674 5.665 5.686 0.986 20 20 [******************-+] 1
232 1 9 ARG H 1 12 ILE H 4.100 2.700 5.500 4.569 4.536 4.598 . 0 0 "[ . 1 . 2]" 1
233 1 9 ARG H 1 12 ILE MD 4.000 2.600 5.400 4.744 4.715 4.776 . 0 0 "[ . 1 . 2]" 1
234 1 9 ARG H 1 12 ILE MD 4.400 2.900 5.900 4.558 4.537 4.583 . 0 0 "[ . 1 . 2]" 1
235 1 9 ARG H 1 13 LEU H 2.300 . 3.100 5.612 5.596 5.636 2.536 20 20 [**************-****+] 1
236 1 9 ARG H 1 13 LEU QD 3.900 2.600 5.200 4.238 4.223 4.261 . 0 0 "[ . 1 . 2]" 1
237 1 9 ARG HA 1 9 ARG QB 2.500 . 3.400 2.540 2.533 2.549 . 0 0 "[ . 1 . 2]" 1
238 1 9 ARG HA 1 9 ARG HE 3.500 2.300 4.700 4.792 4.412 4.845 0.145 11 0 "[ . 1 . 2]" 1
239 1 9 ARG HA 1 9 ARG QG 2.600 . 3.500 2.380 2.369 2.388 . 0 0 "[ . 1 . 2]" 1
240 1 9 ARG HA 1 10 ASP QB 4.400 3.100 5.900 4.936 4.930 4.950 . 0 0 "[ . 1 . 2]" 1
241 1 9 ARG HA 1 11 PHE H 3.100 . 4.200 4.070 4.042 4.096 . 0 0 "[ . 1 . 2]" 1
242 1 9 ARG HA 1 11 PHE HA 3.500 2.300 4.700 6.129 6.086 6.171 1.471 19 20 [****-*************+*] 1
243 1 9 ARG HA 1 11 PHE QB 3.900 2.700 5.300 5.948 5.928 5.972 0.672 19 20 [****-*************+*] 1
244 1 9 ARG HA 1 12 ILE H 3.200 2.100 4.300 4.067 4.012 4.089 . 0 0 "[ . 1 . 2]" 1
245 1 9 ARG HA 1 12 ILE HA 3.600 2.300 4.900 6.303 6.268 6.319 1.419 4 20 [***+-***************] 1
246 1 9 ARG HA 1 12 ILE MD 3.000 . 4.000 5.177 5.154 5.205 1.205 19 20 [*******-**********+*] 1
247 1 9 ARG HA 1 12 ILE MD 2.900 . 3.900 4.495 4.486 4.503 0.603 4 20 [**-+****************] 1
248 1 9 ARG HA 1 12 ILE QG 2.900 2.100 3.900 5.207 5.184 5.218 1.318 10 20 [*********+********-*] 1
249 1 9 ARG HA 1 13 LEU H 3.000 . 4.100 3.688 3.662 3.708 . 0 0 "[ . 1 . 2]" 1
250 1 9 ARG HA 1 13 LEU QB 2.500 . 3.400 4.242 4.226 4.263 0.863 19 20 [**********-*******+*] 1
251 1 9 ARG HA 1 13 LEU QD 3.000 2.200 4.000 2.229 2.215 2.243 . 0 0 "[ . 1 . 2]" 1
252 1 9 ARG HA 1 13 LEU HG 2.500 . 3.400 2.354 2.336 2.371 . 0 0 "[ . 1 . 2]" 1
253 1 9 ARG QB 1 9 ARG QD 2.300 . 3.000 2.217 2.189 2.345 . 0 0 "[ . 1 . 2]" 1
254 1 9 ARG QB 1 9 ARG HE 3.400 2.200 4.600 3.827 2.378 3.995 . 0 0 "[ . 1 . 2]" 1
255 1 9 ARG QB 1 11 PHE H 2.800 . 3.800 4.870 4.849 4.880 1.080 19 20 [******************+-] 1
256 1 9 ARG QB 1 11 PHE HA 3.000 . 4.100 6.773 6.753 6.805 2.705 19 20 [****-*************+*] 1
257 1 9 ARG QD 1 9 ARG HE 2.600 . 3.500 2.570 2.567 2.576 . 0 0 "[ . 1 . 2]" 1
258 1 9 ARG QD 1 9 ARG QG 2.300 . 3.100 2.155 2.082 2.166 . 0 0 "[ . 1 . 2]" 1
259 1 9 ARG QD 1 13 LEU QD 2.800 . 3.200 3.694 3.628 3.840 0.640 18 3 "[ .* - 1 . + 2]" 1
260 1 9 ARG HE 1 9 ARG QG 3.400 2.200 4.600 2.268 2.238 2.440 . 0 0 "[ . 1 . 2]" 1
261 1 9 ARG HE 1 13 LEU QD 4.300 2.800 5.800 3.748 3.247 3.838 . 0 0 "[ . 1 . 2]" 1
262 1 9 ARG QG 1 11 PHE H 3.200 2.100 4.300 5.774 5.741 5.798 1.498 19 20 [****-*************+*] 1
263 1 10 ASP H 1 10 ASP HA 2.800 . 3.800 2.843 2.838 2.847 . 0 0 "[ . 1 . 2]" 1
264 1 10 ASP H 1 10 ASP QB 2.800 . 3.800 1.992 1.984 2.005 0.016 19 0 "[ . 1 . 2]" 1
265 1 10 ASP H 1 11 PHE H 2.900 . 3.900 1.880 1.851 1.887 0.049 20 0 "[ . 1 . 2]" 1
266 1 10 ASP H 1 11 PHE HA 2.900 . 3.900 4.596 4.585 4.602 0.702 8 20 [*******+***********-] 1
267 1 10 ASP H 1 11 PHE QB 2.900 . 3.900 4.097 4.088 4.105 0.205 15 0 "[ . 1 . 2]" 1
268 1 10 ASP H 1 11 PHE QE 3.200 2.100 4.300 4.852 4.819 4.863 0.563 5 20 [****+*************-*] 1
269 1 10 ASP H 1 12 ILE H 2.600 . 3.500 3.347 3.316 3.367 . 0 0 "[ . 1 . 2]" 1
270 1 10 ASP H 1 12 ILE HA 2.900 . 3.900 6.070 6.047 6.086 2.186 11 20 [**********+*******-*] 1
271 1 10 ASP H 1 12 ILE HB 2.700 . 3.600 4.563 4.544 4.581 0.981 5 20 [****+*************-*] 1
272 1 10 ASP HA 1 10 ASP QB 2.800 . 3.800 2.495 2.492 2.499 . 0 0 "[ . 1 . 2]" 1
273 1 10 ASP HA 1 11 PHE H 3.500 2.300 4.700 3.328 3.324 3.338 . 0 0 "[ . 1 . 2]" 1
274 1 10 ASP HA 1 11 PHE QB 3.300 2.100 4.000 5.123 5.118 5.135 1.135 8 20 [***-***+************] 1
275 1 10 ASP HA 1 11 PHE QE 3.000 . 4.000 5.324 5.311 5.337 1.337 19 20 [**-***************+*] 1
276 1 10 ASP HA 1 12 ILE H 2.900 . 3.900 4.978 4.935 4.990 1.090 11 20 [**********+*******-*] 1
277 1 10 ASP HA 1 12 ILE HA 3.500 2.300 4.700 7.450 7.423 7.457 2.757 20 20 [******************-+] 1
278 1 10 ASP HA 1 12 ILE MD 2.700 . 3.600 5.693 5.682 5.716 2.116 19 20 [*******-**********+*] 1
279 1 10 ASP HA 1 12 ILE MD 3.200 2.100 4.300 5.529 5.522 5.544 1.244 19 20 [*******-**********+*] 1
280 1 10 ASP HA 1 14 GLN QB 3.200 2.100 4.200 5.439 5.278 5.489 1.289 14 20 [*************+****-*] 1
281 1 10 ASP HA 1 14 GLN QE 3.900 2.500 5.300 4.933 4.215 5.320 0.020 2 0 "[ . 1 . 2]" 1
282 1 10 ASP HA 1 14 GLN QG 2.900 2.600 3.900 5.181 5.075 5.432 1.532 19 20 [*******-**********+*] 1
283 1 10 ASP QB 1 11 PHE H 3.700 2.400 4.600 2.188 2.173 2.193 0.227 5 0 "[ . 1 . 2]" 1
284 1 10 ASP QB 1 11 PHE HA 3.700 2.400 4.900 3.448 3.417 3.457 . 0 0 "[ . 1 . 2]" 1
285 1 10 ASP QB 1 11 PHE QB 3.000 . 4.000 3.337 3.327 3.342 . 0 0 "[ . 1 . 2]" 1
286 1 10 ASP QB 1 11 PHE QE 3.100 . 4.200 2.856 2.840 2.861 . 0 0 "[ . 1 . 2]" 1
287 1 10 ASP QB 1 12 ILE H 3.000 2.200 4.000 3.973 3.968 3.985 . 0 0 "[ . 1 . 2]" 1
288 1 10 ASP QB 1 12 ILE HA 3.500 2.300 4.700 6.114 6.097 6.120 1.420 11 20 [*******-**+*********] 1
289 1 10 ASP QB 1 12 ILE HB 3.400 2.200 4.600 5.570 5.560 5.586 0.986 5 20 [*-**+***************] 1
290 1 10 ASP QB 1 12 ILE MD 3.600 2.300 4.900 3.867 3.853 3.900 . 0 0 "[ . 1 . 2]" 1
291 1 10 ASP QB 1 12 ILE QG 3.200 2.300 4.300 5.335 5.330 5.340 1.040 15 20 [**************+***-*] 1
292 1 11 PHE H 1 11 PHE HA 2.800 . 3.800 2.962 2.957 2.983 . 0 0 "[ . 1 . 2]" 1
293 1 11 PHE H 1 11 PHE QB 2.800 . 3.800 2.457 2.447 2.473 . 0 0 "[ . 1 . 2]" 1
294 1 11 PHE H 1 11 PHE QE 3.900 2.500 5.300 4.416 4.393 4.425 . 0 0 "[ . 1 . 2]" 1
295 1 11 PHE H 1 12 ILE H 3.500 2.300 4.700 2.006 1.992 2.024 0.308 19 0 "[ . 1 . 2]" 1
296 1 11 PHE H 1 12 ILE MD 4.400 2.900 5.900 2.760 2.750 2.772 0.150 8 0 "[ . 1 . 2]" 1
297 1 11 PHE H 1 13 LEU H 2.900 . 3.900 3.907 3.864 3.939 0.039 5 0 "[ . 1 . 2]" 1
298 1 11 PHE H 1 13 LEU QD 4.000 2.600 4.900 4.502 4.495 4.512 . 0 0 "[ . 1 . 2]" 1
299 1 11 PHE HA 1 11 PHE QE 3.900 2.500 5.300 4.679 4.661 4.692 . 0 0 "[ . 1 . 2]" 1
300 1 11 PHE HA 1 12 ILE H 3.100 . 4.200 3.417 3.410 3.425 . 0 0 "[ . 1 . 2]" 1
301 1 11 PHE HA 1 12 ILE MD 3.200 2.100 4.300 3.899 3.887 3.903 . 0 0 "[ . 1 . 2]" 1
302 1 11 PHE HA 1 12 ILE MD 3.900 2.600 5.200 3.855 3.844 3.860 . 0 0 "[ . 1 . 2]" 1
303 1 11 PHE HA 1 12 ILE QG 3.800 2.500 5.100 5.787 5.772 5.795 0.695 8 20 [*******+**********-*] 1
304 1 11 PHE HA 1 13 LEU QB 2.300 . 3.100 4.996 4.947 5.030 1.930 5 20 [****+**********-****] 1
305 1 11 PHE HA 1 13 LEU QD 3.100 2.300 4.200 5.242 5.231 5.248 1.048 1 20 [+***-***************] 1
306 1 11 PHE HA 1 13 LEU HG 3.100 . 4.200 5.153 5.137 5.165 0.965 4 20 [***+-***************] 1
307 1 11 PHE HA 1 14 GLN QG 3.800 2.500 5.100 4.137 4.026 4.367 . 0 0 "[ . 1 . 2]" 1
308 1 11 PHE QB 1 12 ILE H 3.600 2.300 4.900 2.508 2.489 2.563 . 0 0 "[ . 1 . 2]" 1
309 1 11 PHE QE 1 12 ILE H 3.500 2.300 4.700 5.699 5.692 5.719 1.019 5 20 [-***+***************] 1
310 1 11 PHE QE 1 12 ILE HA 3.500 2.300 4.700 7.135 7.116 7.160 2.460 19 20 [*******-**********+*] 1
311 1 11 PHE QE 1 12 ILE HB 4.100 2.700 5.500 7.250 7.240 7.264 1.764 5 20 [****+*********-*****] 1
312 1 11 PHE QE 1 12 ILE MD 3.000 . 4.000 4.299 4.282 4.344 0.344 19 0 "[ . 1 . 2]" 1
313 1 11 PHE QE 1 12 ILE MD 3.100 . 4.200 4.277 4.260 4.320 0.120 19 0 "[ . 1 . 2]" 1
314 1 11 PHE QE 1 12 ILE QG 3.400 2.300 4.600 6.079 6.071 6.097 1.497 19 20 [*******-**********+*] 1
315 1 12 ILE H 1 12 ILE HA 2.800 . 3.800 2.730 2.725 2.742 . 0 0 "[ . 1 . 2]" 1
316 1 12 ILE H 1 12 ILE MD 2.500 . 3.400 2.071 2.059 2.117 . 0 0 "[ . 1 . 2]" 1
317 1 12 ILE H 1 12 ILE MD 2.800 . 3.800 2.061 2.049 2.105 . 0 0 "[ . 1 . 2]" 1
318 1 12 ILE H 1 12 ILE QG 3.000 . 3.800 2.992 2.971 3.010 . 0 0 "[ . 1 . 2]" 1
319 1 12 ILE HA 1 12 ILE HB 2.800 . 3.800 2.911 2.904 2.914 . 0 0 "[ . 1 . 2]" 1
320 1 12 ILE HA 1 12 ILE MD 2.500 . 3.400 1.932 1.910 1.946 . 0 0 "[ . 1 . 2]" 1
321 1 12 ILE HA 1 12 ILE MD 2.600 . 3.500 1.889 1.869 1.900 . 0 0 "[ . 1 . 2]" 1
322 1 12 ILE HA 1 12 ILE QG 2.800 . 3.600 2.876 2.867 2.882 . 0 0 "[ . 1 . 2]" 1
323 1 12 ILE HA 1 13 LEU H 3.000 . 4.000 3.328 3.315 3.335 . 0 0 "[ . 1 . 2]" 1
324 1 12 ILE HA 1 13 LEU QD 3.900 2.600 3.900 4.486 4.438 4.514 0.614 11 20 [**-*******+*********] 1
325 1 12 ILE HA 1 15 ARG QB 3.200 2.100 4.000 3.311 3.186 3.495 . 0 0 "[ . 1 . 2]" 1
326 1 12 ILE HA 1 15 ARG QD 3.000 . 3.900 2.422 2.305 2.482 . 0 0 "[ . 1 . 2]" 1
327 1 12 ILE HB 1 12 ILE MD 2.600 . 3.500 2.813 2.806 2.830 . 0 0 "[ . 1 . 2]" 1
328 1 12 ILE HB 1 13 LEU H 2.600 . 3.500 2.610 2.598 2.644 . 0 0 "[ . 1 . 2]" 1
329 1 12 ILE HB 1 13 LEU QD 3.000 . 4.100 2.745 2.691 2.774 . 0 0 "[ . 1 . 2]" 1
330 1 12 ILE HB 1 14 GLN H 2.300 . 3.100 4.747 4.713 4.782 1.682 16 20 [*******-*******+****] 1
331 1 12 ILE MD 1 13 LEU H 2.800 . 3.800 3.054 3.043 3.082 . 0 0 "[ . 1 . 2]" 1
332 1 12 ILE MD 1 13 LEU HA 3.000 . 4.000 3.301 3.285 3.345 . 0 0 "[ . 1 . 2]" 1
333 1 12 ILE MD 1 13 LEU QB 3.000 . 3.900 4.356 4.341 4.374 0.474 19 0 "[ . 1 . 2]" 1
334 1 12 ILE MD 1 16 LYS H 4.400 2.900 5.900 4.562 4.326 4.902 . 0 0 "[ . 1 . 2]" 1
335 1 12 ILE MD 1 13 LEU H 2.500 . 3.400 3.982 3.977 3.985 0.585 15 20 [**************+***-*] 1
336 1 12 ILE MD 1 13 LEU HA 3.600 2.300 4.900 5.821 5.805 5.828 0.928 6 20 [*****+************-*] 1
337 1 12 ILE MD 1 13 LEU QB 3.400 2.200 4.600 5.705 5.686 5.724 1.124 3 20 [**+*******-*********] 1
338 1 12 ILE QG 1 13 LEU H 2.500 . 3.400 4.351 4.343 4.361 0.961 19 20 [**********-*******+*] 1
339 1 13 LEU H 1 13 LEU HA 2.800 . 3.800 2.808 2.800 2.820 . 0 0 "[ . 1 . 2]" 1
340 1 13 LEU H 1 13 LEU QB 2.700 . 3.600 2.627 2.607 2.641 . 0 0 "[ . 1 . 2]" 1
341 1 13 LEU H 1 13 LEU QD 3.000 . 3.800 2.369 2.352 2.383 . 0 0 "[ . 1 . 2]" 1
342 1 13 LEU H 1 13 LEU HG 2.500 . 3.400 1.826 1.798 1.846 . 0 0 "[ . 1 . 2]" 1
343 1 13 LEU H 1 14 GLN QB 3.500 2.300 4.700 4.447 4.396 4.469 . 0 0 "[ . 1 . 2]" 1
344 1 13 LEU HA 1 13 LEU QB 2.500 . 3.200 2.314 2.303 2.327 . 0 0 "[ . 1 . 2]" 1
345 1 13 LEU HA 1 13 LEU QD 2.900 . 3.400 2.482 2.452 2.509 . 0 0 "[ . 1 . 2]" 1
346 1 13 LEU HA 1 13 LEU HG 2.600 . 3.500 3.509 3.495 3.522 0.022 3 0 "[ . 1 . 2]" 1
347 1 13 LEU HA 1 14 GLN H 2.300 . 3.100 3.467 3.453 3.487 0.387 16 0 "[ . 1 . 2]" 1
348 1 13 LEU QB 1 13 LEU QD 2.600 . 3.400 2.006 2.001 2.013 . 0 0 "[ . 1 . 2]" 1
349 1 13 LEU QB 1 14 GLN H 2.300 . 3.100 2.656 2.568 2.722 . 0 0 "[ . 1 . 2]" 1
350 1 13 LEU QD 1 14 GLN H 3.200 2.100 3.800 3.943 3.928 3.969 0.169 19 0 "[ . 1 . 2]" 1
351 1 13 LEU QD 1 14 GLN QB 2.900 . 3.900 4.863 4.829 4.895 0.995 3 20 [**+************-****] 1
352 1 13 LEU QD 1 14 GLN QE 4.300 2.800 5.800 4.322 3.937 4.575 . 0 0 "[ . 1 . 2]" 1
353 1 13 LEU QD 1 16 LYS H 4.500 2.900 6.100 5.850 5.660 6.144 0.044 2 0 "[ . 1 . 2]" 1
354 1 13 LEU HG 1 14 GLN H 2.500 . 3.400 3.682 3.658 3.712 0.312 19 0 "[ . 1 . 2]" 1
355 1 14 GLN H 1 14 GLN HA 2.400 . 3.200 2.937 2.927 2.943 . 0 0 "[ . 1 . 2]" 1
356 1 14 GLN H 1 14 GLN QB 2.700 . 3.100 2.340 2.306 2.375 . 0 0 "[ . 1 . 2]" 1
357 1 14 GLN H 1 14 GLN QE 3.900 2.500 5.300 5.069 4.762 5.237 . 0 0 "[ . 1 . 2]" 1
358 1 14 GLN H 1 14 GLN QG 2.600 . 3.500 2.806 2.755 3.112 . 0 0 "[ . 1 . 2]" 1
359 1 14 GLN HA 1 14 GLN QB 2.600 . 3.500 2.474 2.458 2.512 . 0 0 "[ . 1 . 2]" 1
360 1 14 GLN HA 1 14 GLN QE 3.900 2.600 5.200 4.850 4.776 4.956 . 0 0 "[ . 1 . 2]" 1
361 1 14 GLN HA 1 14 GLN QG 2.500 . 3.400 2.378 2.231 2.417 . 0 0 "[ . 1 . 2]" 1
362 1 14 GLN HA 1 15 ARG H 2.400 . 3.200 3.437 3.361 3.465 0.265 4 0 "[ . 1 . 2]" 1
363 1 14 GLN HA 1 17 LYS H 2.800 . 3.800 3.365 2.278 4.022 0.222 13 0 "[ . 1 . 2]" 1
364 1 14 GLN QB 1 14 GLN QE 4.000 2.600 4.700 3.603 3.439 3.668 . 0 0 "[ . 1 . 2]" 1
365 1 14 GLN QB 1 14 GLN QG 2.300 . 3.100 2.153 2.148 2.157 . 0 0 "[ . 1 . 2]" 1
366 1 14 GLN QB 1 16 LYS H 4.300 2.800 5.800 5.217 5.022 5.369 . 0 0 "[ . 1 . 2]" 1
367 1 14 GLN QE 1 14 GLN QG 2.800 . 3.800 2.272 2.199 2.310 . 0 0 "[ . 1 . 2]" 1
368 1 14 GLN QG 1 17 LYS HA 2.900 . 3.900 4.134 3.959 4.980 1.080 19 2 "[ . 1 .- +2]" 1
369 1 15 ARG H 1 15 ARG HA 2.300 . 3.100 2.905 2.868 2.921 . 0 0 "[ . 1 . 2]" 1
370 1 15 ARG H 1 15 ARG QB 2.300 . 3.100 2.510 2.468 2.537 . 0 0 "[ . 1 . 2]" 1
371 1 15 ARG H 1 15 ARG QD 2.800 . 3.800 3.939 3.888 3.962 0.162 17 0 "[ . 1 . 2]" 1
372 1 15 ARG H 1 15 ARG QG 2.500 . 3.200 2.454 2.399 2.548 . 0 0 "[ . 1 . 2]" 1
373 1 15 ARG H 1 16 LYS H 3.000 . 4.000 2.307 2.188 2.470 . 0 0 "[ . 1 . 2]" 1
374 1 15 ARG HA 1 15 ARG QB 2.500 . 3.400 2.461 2.444 2.480 . 0 0 "[ . 1 . 2]" 1
375 1 15 ARG HA 1 15 ARG HE 3.900 2.500 5.300 4.361 4.294 4.479 . 0 0 "[ . 1 . 2]" 1
376 1 15 ARG HA 1 15 ARG QG 2.400 . 3.200 2.486 2.447 2.520 . 0 0 "[ . 1 . 2]" 1
377 1 15 ARG HA 1 16 LYS H 2.700 . 3.600 3.538 3.497 3.573 . 0 0 "[ . 1 . 2]" 1
378 1 15 ARG HA 1 17 LYS H 3.200 2.100 4.300 4.264 3.802 5.028 0.728 16 1 "[ . 1 .+ 2]" 1
379 1 15 ARG QB 1 15 ARG QD 2.500 . 3.100 2.387 2.379 2.403 . 0 0 "[ . 1 . 2]" 1
380 1 15 ARG QB 1 15 ARG HE 3.500 2.300 4.700 2.406 2.380 2.442 . 0 0 "[ . 1 . 2]" 1
381 1 15 ARG QB 1 16 LYS H 2.600 . 3.500 2.398 2.339 2.585 . 0 0 "[ . 1 . 2]" 1
382 1 15 ARG QB 1 16 LYS HA 3.400 2.200 4.600 4.078 3.962 4.187 . 0 0 "[ . 1 . 2]" 1
383 1 15 ARG QD 1 15 ARG HE 3.000 . 3.900 2.585 2.583 2.589 . 0 0 "[ . 1 . 2]" 1
384 1 15 ARG QD 1 15 ARG QG 2.300 . 3.100 2.094 2.088 2.097 . 0 0 "[ . 1 . 2]" 1
385 1 15 ARG QD 1 16 LYS H 3.300 2.100 4.500 4.646 4.575 4.824 0.324 19 0 "[ . 1 . 2]" 1
386 1 15 ARG HE 1 15 ARG QG 3.100 2.200 4.200 2.465 2.447 2.501 . 0 0 "[ . 1 . 2]" 1
387 1 15 ARG QG 1 16 LYS H 2.700 . 3.600 3.935 3.883 4.004 0.404 16 0 "[ . 1 . 2]" 1
388 1 16 LYS H 1 16 LYS HA 2.900 . 3.900 2.941 2.890 2.955 . 0 0 "[ . 1 . 2]" 1
389 1 16 LYS H 1 16 LYS QB 2.700 . 3.600 2.508 2.414 2.910 . 0 0 "[ . 1 . 2]" 1
390 1 16 LYS H 1 16 LYS QD 2.500 . 3.400 4.061 3.883 4.187 0.787 6 19 [*****+***1*****-****] 1
391 1 16 LYS H 1 16 LYS QG 2.700 . 3.600 2.622 2.090 2.985 . 0 0 "[ . 1 . 2]" 1
392 1 16 LYS H 1 17 LYS H 3.100 . 4.200 2.978 2.341 3.656 . 0 0 "[ . 1 . 2]" 1
393 1 16 LYS H 1 17 LYS HA 3.500 2.300 4.700 4.546 4.412 5.012 0.312 19 0 "[ . 1 . 2]" 1
394 1 16 LYS HA 1 16 LYS QD 2.700 . 3.600 4.072 4.018 4.261 0.661 9 4 "[ * . * +- . 2]" 1
395 1 16 LYS HA 1 16 LYS QG 2.800 . 3.800 2.557 2.371 3.413 . 0 0 "[ . 1 . 2]" 1
396 1 16 LYS HA 1 17 LYS H 2.600 . 3.500 2.803 2.218 3.601 0.101 16 0 "[ . 1 . 2]" 1
397 1 16 LYS HA 1 17 LYS HA 3.300 2.100 4.500 4.746 4.507 5.076 0.576 3 5 "[ +*. 1- *. *]" 1
398 1 16 LYS HA 1 17 LYS QG 2.500 . 3.400 3.736 3.579 4.403 1.003 19 2 "[ . 1 .- +2]" 1
399 1 16 LYS QB 1 17 LYS H 2.900 . 3.900 3.654 2.231 4.104 0.204 2 0 "[ . 1 . 2]" 1
400 1 16 LYS QG 1 17 LYS H 2.700 . 3.600 4.223 3.670 4.383 0.783 15 16 "[* **** * *****+ **-*]" 1
401 1 17 LYS H 1 17 LYS HA 2.900 . 3.900 2.492 2.134 2.928 . 0 0 "[ . 1 . 2]" 1
402 1 17 LYS H 1 17 LYS QB 3.000 . 3.800 3.046 2.566 3.570 . 0 0 "[ . 1 . 2]" 1
403 1 17 LYS H 1 17 LYS QD 2.500 . 3.400 4.318 3.787 4.934 1.534 16 11 "[ ***. * *** *.+ -*]" 1
404 1 17 LYS H 1 17 LYS QE 4.100 2.700 5.500 4.632 3.958 5.427 . 0 0 "[ . 1 . 2]" 1
405 1 17 LYS H 1 17 LYS QG 2.800 . 3.800 2.401 1.783 2.987 0.017 15 0 "[ . 1 . 2]" 1
406 1 17 LYS HA 1 17 LYS QB 2.200 . 3.000 2.375 2.196 2.423 . 0 0 "[ . 1 . 2]" 1
407 1 17 LYS HA 1 17 LYS QE 3.600 2.300 4.900 4.893 4.232 5.523 0.623 16 3 "[* . 1 -+ 2]" 1
408 1 17 LYS HA 1 17 LYS QG 2.700 . 3.600 2.621 2.411 3.366 . 0 0 "[ . 1 . 2]" 1
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