NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
527106 |
2l6q   |
17321 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l6q
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 579
_Distance_constraint_stats_list.Viol_count 2701
_Distance_constraint_stats_list.Viol_total 3093.002
_Distance_constraint_stats_list.Viol_max 0.273
_Distance_constraint_stats_list.Viol_rms 0.0335
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0134
_Distance_constraint_stats_list.Viol_average_violations_only 0.0573
_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 VAL 3.178 0.267 3 0 "[ . 1 . 2]"
1 3 ARG 4.838 0.267 3 0 "[ . 1 . 2]"
1 4 GLN 4.291 0.166 18 0 "[ . 1 . 2]"
1 5 GLU 4.393 0.166 18 0 "[ . 1 . 2]"
1 6 GLU 5.295 0.235 8 0 "[ . 1 . 2]"
1 7 LEU 9.080 0.155 17 0 "[ . 1 . 2]"
1 8 ALA 0.768 0.100 12 0 "[ . 1 . 2]"
1 9 ALA 0.562 0.045 17 0 "[ . 1 . 2]"
1 10 ALA 0.268 0.022 11 0 "[ . 1 . 2]"
1 11 ARG 4.648 0.155 17 0 "[ . 1 . 2]"
1 12 ALA 0.132 0.019 5 0 "[ . 1 . 2]"
1 13 ALA 3.704 0.109 18 0 "[ . 1 . 2]"
1 14 LEU 8.817 0.139 20 0 "[ . 1 . 2]"
1 15 HIS 7.417 0.273 18 0 "[ . 1 . 2]"
1 16 ASP 7.370 0.273 18 0 "[ . 1 . 2]"
1 17 LEU 12.051 0.136 16 0 "[ . 1 . 2]"
1 18 MET 9.025 0.152 17 0 "[ . 1 . 2]"
1 19 THR 2.514 0.133 13 0 "[ . 1 . 2]"
1 20 GLY 0.127 0.031 18 0 "[ . 1 . 2]"
1 21 LYS 1.657 0.103 11 0 "[ . 1 . 2]"
1 22 ARG 1.454 0.146 19 0 "[ . 1 . 2]"
1 23 VAL 2.651 0.146 19 0 "[ . 1 . 2]"
1 24 ALA 4.637 0.113 19 0 "[ . 1 . 2]"
1 25 THR 4.149 0.101 17 0 "[ . 1 . 2]"
1 26 VAL 12.393 0.166 12 0 "[ . 1 . 2]"
1 27 GLN 2.446 0.074 11 0 "[ . 1 . 2]"
1 28 LYS 3.749 0.198 18 0 "[ . 1 . 2]"
1 29 ASP 2.418 0.119 12 0 "[ . 1 . 2]"
1 30 GLY 2.394 0.119 12 0 "[ . 1 . 2]"
1 31 ARG 1.413 0.101 15 0 "[ . 1 . 2]"
1 32 ARG 4.252 0.109 10 0 "[ . 1 . 2]"
1 33 VAL 10.833 0.185 12 0 "[ . 1 . 2]"
1 34 GLU 4.825 0.167 10 0 "[ . 1 . 2]"
1 35 PHE 19.000 0.185 12 0 "[ . 1 . 2]"
1 36 THR 1.104 0.053 13 0 "[ . 1 . 2]"
1 37 ALA 5.217 0.170 11 0 "[ . 1 . 2]"
1 38 THR 3.701 0.170 11 0 "[ . 1 . 2]"
1 39 SER 7.093 0.183 9 0 "[ . 1 . 2]"
1 40 VAL 14.830 0.202 18 0 "[ . 1 . 2]"
1 41 SER 2.888 0.150 20 0 "[ . 1 . 2]"
1 42 ASP 1.756 0.108 18 0 "[ . 1 . 2]"
1 43 LEU 19.835 0.202 18 0 "[ . 1 . 2]"
1 44 LYS 1.504 0.091 6 0 "[ . 1 . 2]"
1 45 LYS 1.630 0.158 11 0 "[ . 1 . 2]"
1 46 TYR 5.054 0.106 12 0 "[ . 1 . 2]"
1 47 ILE 5.800 0.115 12 0 "[ . 1 . 2]"
1 48 ALA 1.001 0.060 17 0 "[ . 1 . 2]"
1 49 GLU 1.841 0.068 8 0 "[ . 1 . 2]"
1 50 LEU 13.066 0.194 6 0 "[ . 1 . 2]"
1 51 GLU 7.784 0.130 14 0 "[ . 1 . 2]"
1 52 VAL 4.314 0.130 14 0 "[ . 1 . 2]"
1 53 GLN 3.756 0.141 17 0 "[ . 1 . 2]"
1 54 THR 6.248 0.141 17 0 "[ . 1 . 2]"
1 55 GLY 2.235 0.249 14 0 "[ . 1 . 2]"
1 56 MET 4.041 0.249 14 0 "[ . 1 . 2]"
1 57 THR 3.989 0.170 12 0 "[ . 1 . 2]"
1 58 GLN 2.459 0.164 11 0 "[ . 1 . 2]"
1 59 ARG 0.151 0.059 8 0 "[ . 1 . 2]"
1 60 ARG 0.425 0.103 8 0 "[ . 1 . 2]"
1 61 ARG 0.140 0.049 2 0 "[ . 1 . 2]"
1 62 GLY 0.021 0.019 14 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 2 VAL QG 1 5 GLU QB 4.100 3.100 5.100 5.059 4.730 5.139 0.039 9 0 "[ . 1 . 2]" 1
2 1 2 VAL QG 1 5 GLU QG 4.200 3.200 5.200 5.135 4.814 5.238 0.038 15 0 "[ . 1 . 2]" 1
3 1 3 ARG HA 1 6 GLU QB 4.800 3.600 6.000 4.086 3.498 4.597 0.102 18 0 "[ . 1 . 2]" 1
4 1 3 ARG QB 1 54 THR MG 3.900 2.900 4.900 3.437 2.919 4.162 . 0 0 "[ . 1 . 2]" 1
5 1 3 ARG QD 1 5 GLU QB 4.700 3.500 5.900 5.917 5.836 5.976 0.076 14 0 "[ . 1 . 2]" 1
6 1 3 ARG QD 1 6 GLU QG 4.800 3.600 6.000 4.118 3.584 4.889 0.016 18 0 "[ . 1 . 2]" 1
7 1 3 ARG QD 1 50 LEU QD 3.500 2.600 4.400 3.692 2.591 3.988 0.009 18 0 "[ . 1 . 2]" 1
8 1 3 ARG QD 1 53 GLN QB 4.100 3.100 5.100 4.438 4.121 5.105 0.005 4 0 "[ . 1 . 2]" 1
9 1 3 ARG QD 1 54 THR MG 4.700 3.500 5.900 4.503 3.920 5.518 . 0 0 "[ . 1 . 2]" 1
10 1 4 GLN HA 1 7 LEU QB 3.600 2.700 4.500 2.632 2.604 2.672 0.096 10 0 "[ . 1 . 2]" 1
11 1 4 GLN HA 1 54 THR MG 3.600 2.700 4.500 4.197 3.902 4.507 0.007 17 0 "[ . 1 . 2]" 1
12 1 4 GLN QG 1 54 THR HB 4.900 3.700 6.100 5.910 5.576 6.129 0.029 10 0 "[ . 1 . 2]" 1
13 1 4 GLN QG 1 54 THR MG 4.000 3.000 5.000 3.579 3.276 3.821 . 0 0 "[ . 1 . 2]" 1
14 1 5 GLU HA 1 8 ALA MB 2.600 . 3.200 3.203 3.168 3.241 0.041 9 0 "[ . 1 . 2]" 1
15 1 5 GLU QG 1 8 ALA MB 4.000 3.000 5.000 4.789 4.468 4.983 . 0 0 "[ . 1 . 2]" 1
16 1 6 GLU HA 1 9 ALA MB 2.700 . 3.400 2.656 2.602 2.762 . 0 0 "[ . 1 . 2]" 1
17 1 6 GLU QB 1 9 ALA MB 4.300 3.200 5.400 3.696 3.567 3.840 . 0 0 "[ . 1 . 2]" 1
18 1 6 GLU QB 1 50 LEU QD 4.100 3.600 5.100 3.829 3.511 4.265 0.089 13 0 "[ . 1 . 2]" 1
19 1 6 GLU QG 1 50 LEU QD 4.500 3.400 5.600 4.018 3.371 5.047 0.029 3 0 "[ . 1 . 2]" 1
20 1 7 LEU QB 1 50 LEU QD 4.900 3.700 5.100 3.750 3.666 3.901 0.034 17 0 "[ . 1 . 2]" 1
21 1 7 LEU QB 1 50 LEU QB 4.700 3.500 5.900 4.004 3.847 4.336 . 0 0 "[ . 1 . 2]" 1
22 1 7 LEU QD 1 10 ALA HA 4.900 3.700 6.100 5.295 5.180 5.745 . 0 0 "[ . 1 . 2]" 1
23 1 7 LEU QD 1 10 ALA MB 3.100 2.600 3.900 2.716 2.596 3.320 0.004 18 0 "[ . 1 . 2]" 1
24 1 7 LEU QD 1 11 ARG QG 3.500 2.600 4.400 2.747 2.554 4.402 0.046 13 0 "[ . 1 . 2]" 1
25 1 7 LEU QD 1 11 ARG QB 3.700 2.800 4.600 4.010 2.967 4.149 . 0 0 "[ . 1 . 2]" 1
26 1 7 LEU QD 1 47 ILE QG 4.000 3.000 5.000 3.828 3.751 4.044 . 0 0 "[ . 1 . 2]" 1
27 1 7 LEU QD 1 47 ILE HA 3.500 2.600 4.400 4.004 3.886 4.443 0.043 17 0 "[ . 1 . 2]" 1
28 1 7 LEU QD 1 47 ILE MG . 2.800 3.000 2.919 2.822 3.069 0.069 17 0 "[ . 1 . 2]" 1
29 1 7 LEU QD 1 50 LEU QB . 3.200 3.900 3.176 3.130 3.601 0.070 6 0 "[ . 1 . 2]" 1
30 1 7 LEU QD 1 50 LEU QD . 3.300 3.900 3.309 3.251 3.656 0.049 19 0 "[ . 1 . 2]" 1
31 1 7 LEU QD 1 51 GLU QB 4.700 3.500 5.900 4.528 4.385 4.663 . 0 0 "[ . 1 . 2]" 1
32 1 7 LEU QD 1 51 GLU QG 3.400 3.200 4.300 3.110 3.072 3.164 0.128 17 0 "[ . 1 . 2]" 1
33 1 7 LEU QD 1 51 GLU HA 3.800 2.900 3.900 3.868 3.516 3.929 0.029 8 0 "[ . 1 . 2]" 1
34 1 7 LEU QD 1 54 THR MG 4.000 3.000 4.100 3.025 2.952 3.225 0.048 17 0 "[ . 1 . 2]" 1
35 1 7 LEU QD 1 11 ARG HA 4.700 3.500 5.900 4.714 4.579 4.921 . 0 0 "[ . 1 . 2]" 1
36 1 7 LEU QD 1 47 ILE MD 3.500 2.600 4.400 4.417 4.394 4.438 0.038 17 0 "[ . 1 . 2]" 1
37 1 7 LEU QD 1 54 THR HB 4.400 3.300 5.500 4.294 3.974 4.459 . 0 0 "[ . 1 . 2]" 1
38 1 7 LEU HA 1 10 ALA MB 3.000 2.300 3.700 2.925 2.799 3.034 . 0 0 "[ . 1 . 2]" 1
39 1 7 LEU HA 1 50 LEU QD 3.200 2.400 3.200 3.293 3.255 3.331 0.131 12 0 "[ . 1 . 2]" 1
40 1 7 LEU HG 1 11 ARG QD 4.100 3.100 5.100 3.717 3.133 5.138 0.038 17 0 "[ . 1 . 2]" 1
41 1 8 ALA HA 1 11 ARG QG 4.400 3.300 5.500 3.524 3.200 3.834 0.100 12 0 "[ . 1 . 2]" 1
42 1 8 ALA HA 1 11 ARG QB 4.000 3.000 5.000 3.101 2.962 4.235 0.038 3 0 "[ . 1 . 2]" 1
43 1 8 ALA HA 1 11 ARG QD 3.300 2.500 4.100 3.212 2.486 4.039 0.014 13 0 "[ . 1 . 2]" 1
44 1 8 ALA MB 1 11 ARG QD 4.800 3.600 6.000 4.372 3.897 4.967 . 0 0 "[ . 1 . 2]" 1
45 1 9 ALA HA 1 12 ALA MB 2.200 . 2.800 2.778 2.516 2.819 0.019 5 0 "[ . 1 . 2]" 1
46 1 9 ALA MB 1 26 VAL QG . 3.200 3.900 3.181 3.155 3.240 0.045 17 0 "[ . 1 . 2]" 1
47 1 9 ALA MB 1 26 VAL HA 4.200 3.200 5.200 4.952 4.626 5.210 0.010 16 0 "[ . 1 . 2]" 1
48 1 10 ALA HA 1 26 VAL QG 3.600 2.700 3.600 3.539 3.111 3.622 0.022 11 0 "[ . 1 . 2]" 1
49 1 10 ALA HA 1 43 LEU QD 3.500 2.600 4.400 3.969 3.889 4.079 . 0 0 "[ . 1 . 2]" 1
50 1 10 ALA HA 1 46 TYR QE 4.900 3.700 6.100 4.637 4.201 5.203 . 0 0 "[ . 1 . 2]" 1
51 1 10 ALA HA 1 47 ILE MD 4.900 3.700 6.100 4.698 4.602 4.908 . 0 0 "[ . 1 . 2]" 1
52 1 10 ALA MB 1 11 ARG HA 4.700 3.500 5.900 3.800 3.760 3.826 . 0 0 "[ . 1 . 2]" 1
53 1 10 ALA MB 1 26 VAL QG 4.400 3.300 4.400 3.952 3.776 4.176 . 0 0 "[ . 1 . 2]" 1
54 1 10 ALA MB 1 43 LEU QD 2.800 2.100 3.500 3.474 3.350 3.518 0.018 6 0 "[ . 1 . 2]" 1
55 1 10 ALA MB 1 46 TYR QD 3.700 2.800 4.600 3.378 3.015 3.583 . 0 0 "[ . 1 . 2]" 1
56 1 10 ALA MB 1 46 TYR QE 3.400 2.500 4.300 3.113 2.698 3.508 . 0 0 "[ . 1 . 2]" 1
57 1 10 ALA MB 1 47 ILE QG 3.200 2.400 4.000 2.425 2.386 2.557 0.014 12 0 "[ . 1 . 2]" 1
58 1 10 ALA MB 1 47 ILE HA 3.800 2.900 4.700 3.821 3.710 3.954 . 0 0 "[ . 1 . 2]" 1
59 1 10 ALA MB 1 47 ILE MD 3.200 2.400 4.000 3.207 3.094 3.314 . 0 0 "[ . 1 . 2]" 1
60 1 10 ALA MB 1 47 ILE MG 4.000 3.000 5.000 3.621 3.517 3.729 . 0 0 "[ . 1 . 2]" 1
61 1 10 ALA MB 1 50 LEU QB 4.900 3.700 6.100 4.656 4.552 4.872 . 0 0 "[ . 1 . 2]" 1
62 1 10 ALA MB 1 50 LEU QD 2.700 . 3.400 3.285 3.197 3.407 0.007 17 0 "[ . 1 . 2]" 1
63 1 11 ARG QG 1 47 ILE MD 4.500 3.400 5.000 3.718 3.553 4.831 . 0 0 "[ . 1 . 2]" 1
64 1 11 ARG QG 1 47 ILE MG 4.500 3.400 5.100 3.570 3.370 5.207 0.107 12 0 "[ . 1 . 2]" 1
65 1 11 ARG HA 1 14 LEU QB 3.400 3.000 4.300 2.962 2.870 2.985 0.130 17 0 "[ . 1 . 2]" 1
66 1 11 ARG HA 1 14 LEU QD 4.000 3.200 5.000 3.791 3.728 3.874 . 0 0 "[ . 1 . 2]" 1
67 1 11 ARG HA 1 47 ILE MD 2.700 . 3.400 3.220 2.398 3.368 . 0 0 "[ . 1 . 2]" 1
68 1 11 ARG HA 1 47 ILE MG 3.500 2.700 4.300 4.312 3.776 4.394 0.094 8 0 "[ . 1 . 2]" 1
69 1 11 ARG QB 1 47 ILE MD 4.300 3.200 5.400 4.672 3.173 4.890 0.027 17 0 "[ . 1 . 2]" 1
70 1 11 ARG QB 1 47 ILE MG 4.400 3.300 5.500 4.968 3.317 5.168 . 0 0 "[ . 1 . 2]" 1
71 1 11 ARG QD 1 14 LEU QD 5.000 3.800 6.200 5.274 4.982 5.659 . 0 0 "[ . 1 . 2]" 1
72 1 11 ARG QD 1 47 ILE MD 4.300 3.200 5.400 5.240 4.948 5.414 0.014 9 0 "[ . 1 . 2]" 1
73 1 11 ARG QD 1 47 ILE MG 4.500 3.400 5.600 4.611 4.358 4.955 . 0 0 "[ . 1 . 2]" 1
74 1 12 ALA HA 1 15 HIS QB 3.300 2.500 3.900 2.773 2.623 3.051 . 0 0 "[ . 1 . 2]" 1
75 1 12 ALA MB 1 15 HIS QB 4.500 3.400 5.600 3.834 3.704 3.964 . 0 0 "[ . 1 . 2]" 1
76 1 13 ALA HA 1 16 ASP QB 3.100 2.900 3.900 2.864 2.803 2.881 0.097 3 0 "[ . 1 . 2]" 1
77 1 13 ALA HA 1 24 ALA MB 2.600 . 3.300 3.294 3.098 3.380 0.080 17 0 "[ . 1 . 2]" 1
78 1 13 ALA MB 1 17 LEU QD 3.900 2.900 4.900 2.861 2.841 2.889 0.059 7 0 "[ . 1 . 2]" 1
79 1 13 ALA MB 1 24 ALA MB 2.200 . 2.700 2.783 2.723 2.809 0.109 18 0 "[ . 1 . 2]" 1
80 1 13 ALA MB 1 26 VAL QG 3.100 2.300 3.100 3.044 2.839 3.139 0.039 8 0 "[ . 1 . 2]" 1
81 1 13 ALA MB 1 43 LEU QD 3.000 2.300 3.700 2.335 2.277 2.465 0.023 3 0 "[ . 1 . 2]" 1
82 1 14 LEU QB 1 43 LEU QD 4.300 3.200 4.500 3.208 3.166 3.453 0.034 12 0 "[ . 1 . 2]" 1
83 1 14 LEU QB 1 47 ILE MD 3.400 2.500 4.000 2.902 2.711 3.029 . 0 0 "[ . 1 . 2]" 1
84 1 14 LEU QB 1 43 LEU HG 4.300 3.200 5.400 5.123 4.982 5.334 . 0 0 "[ . 1 . 2]" 1
85 1 14 LEU QD 1 17 LEU QB 4.100 3.100 5.100 3.713 3.627 3.792 . 0 0 "[ . 1 . 2]" 1
86 1 14 LEU QD 1 17 LEU QD 3.500 2.600 4.400 4.217 4.110 4.293 . 0 0 "[ . 1 . 2]" 1
87 1 14 LEU QD 1 18 MET QB 3.900 2.900 4.900 2.828 2.804 2.879 0.096 8 0 "[ . 1 . 2]" 1
88 1 14 LEU QD 1 18 MET ME 3.900 2.900 4.900 4.042 3.598 4.724 . 0 0 "[ . 1 . 2]" 1
89 1 14 LEU QD 1 18 MET QG 3.700 2.800 4.600 4.144 3.780 4.342 . 0 0 "[ . 1 . 2]" 1
90 1 14 LEU QD 1 40 VAL QG 2.700 . 3.400 2.853 2.762 2.987 . 0 0 "[ . 1 . 2]" 1
91 1 14 LEU QD 1 40 VAL HA 4.000 3.000 5.000 5.013 4.922 5.062 0.062 13 0 "[ . 1 . 2]" 1
92 1 14 LEU QD 1 40 VAL HB 4.300 3.200 5.400 5.114 4.995 5.214 . 0 0 "[ . 1 . 2]" 1
93 1 14 LEU QD 1 43 LEU QB 4.200 3.200 5.200 4.703 4.635 4.774 . 0 0 "[ . 1 . 2]" 1
94 1 14 LEU QD 1 43 LEU QD . 3.500 3.800 3.395 3.361 3.427 0.139 20 0 "[ . 1 . 2]" 1
95 1 14 LEU QD 1 43 LEU HG 4.900 3.700 6.100 5.217 5.131 5.293 . 0 0 "[ . 1 . 2]" 1
96 1 14 LEU QD 1 44 LYS QE 3.800 3.500 4.800 3.525 3.435 4.430 0.065 11 0 "[ . 1 . 2]" 1
97 1 14 LEU QD 1 44 LYS QG 4.000 3.000 4.400 3.360 3.099 4.082 . 0 0 "[ . 1 . 2]" 1
98 1 14 LEU QD 1 44 LYS HA 4.700 3.500 5.900 4.418 4.177 4.624 . 0 0 "[ . 1 . 2]" 1
99 1 14 LEU QD 1 44 LYS QB 4.700 3.500 5.900 4.860 4.367 5.183 . 0 0 "[ . 1 . 2]" 1
100 1 14 LEU QD 1 44 LYS QD 4.200 3.200 5.200 4.480 3.687 4.806 . 0 0 "[ . 1 . 2]" 1
101 1 14 LEU QD 1 47 ILE QG 4.800 3.700 6.000 4.821 4.646 4.904 . 0 0 "[ . 1 . 2]" 1
102 1 14 LEU QD 1 47 ILE MD 3.000 2.500 3.700 3.065 2.883 3.139 . 0 0 "[ . 1 . 2]" 1
103 1 14 LEU HA 1 17 LEU QB 3.800 2.900 4.700 3.103 3.043 3.179 . 0 0 "[ . 1 . 2]" 1
104 1 14 LEU HA 1 17 LEU QD . 3.600 4.000 3.546 3.502 3.581 0.098 13 0 "[ . 1 . 2]" 1
105 1 14 LEU HA 1 17 LEU HG 4.600 3.500 5.700 4.656 4.357 4.754 . 0 0 "[ . 1 . 2]" 1
106 1 14 LEU HA 1 40 VAL QG 4.500 3.400 5.600 4.023 3.872 4.291 . 0 0 "[ . 1 . 2]" 1
107 1 14 LEU HA 1 43 LEU QD 2.800 2.100 3.500 3.330 3.225 3.423 . 0 0 "[ . 1 . 2]" 1
108 1 14 LEU HA 1 47 ILE MD 4.400 3.300 5.500 4.679 4.461 4.835 . 0 0 "[ . 1 . 2]" 1
109 1 14 LEU HG 1 18 MET QG 4.400 3.300 5.500 5.474 5.117 5.541 0.041 15 0 "[ . 1 . 2]" 1
110 1 14 LEU HG 1 40 VAL QG 4.400 3.300 5.500 5.321 5.200 5.468 . 0 0 "[ . 1 . 2]" 1
111 1 14 LEU HG 1 43 LEU QD 4.900 3.700 6.100 5.481 5.422 5.595 . 0 0 "[ . 1 . 2]" 1
112 1 14 LEU HG 1 47 ILE MD 4.400 3.300 5.500 5.275 5.055 5.419 . 0 0 "[ . 1 . 2]" 1
113 1 15 HIS HA 1 16 ASP HA 3.500 2.600 4.400 4.646 4.637 4.673 0.273 18 0 "[ . 1 . 2]" 1
114 1 15 HIS HA 1 18 MET QB 3.900 3.600 4.900 3.578 3.554 3.614 0.046 19 0 "[ . 1 . 2]" 1
115 1 15 HIS HA 1 18 MET QG 4.700 3.500 5.900 5.031 4.725 5.374 . 0 0 "[ . 1 . 2]" 1
116 1 15 HIS HA 1 19 THR MG 4.300 3.200 5.400 5.243 4.927 5.379 . 0 0 "[ . 1 . 2]" 1
117 1 15 HIS HD2 1 19 THR MG 4.400 3.300 5.500 4.602 3.436 5.520 0.020 9 0 "[ . 1 . 2]" 1
118 1 16 ASP QB 1 21 LYS QB . 3.800 4.400 3.764 3.697 3.858 0.103 11 0 "[ . 1 . 2]" 1
119 1 16 ASP QB 1 21 LYS QD 4.400 3.500 5.500 4.287 3.474 5.572 0.072 11 0 "[ . 1 . 2]" 1
120 1 16 ASP QB 1 21 LYS QG 4.100 3.100 4.500 4.207 3.306 4.534 0.034 15 0 "[ . 1 . 2]" 1
121 1 16 ASP QB 1 24 ALA MB 3.500 2.800 4.400 3.304 3.057 3.535 . 0 0 "[ . 1 . 2]" 1
122 1 16 ASP HA 1 19 THR MG 3.400 2.500 4.300 3.910 3.770 4.167 . 0 0 "[ . 1 . 2]" 1
123 1 16 ASP HA 1 21 LYS QB 4.100 3.100 5.100 4.217 3.627 4.949 . 0 0 "[ . 1 . 2]" 1
124 1 16 ASP HA 1 21 LYS QD 4.000 3.000 5.000 4.797 4.018 5.075 0.075 5 0 "[ . 1 . 2]" 1
125 1 16 ASP HA 1 21 LYS QG 4.000 3.000 5.000 4.125 2.984 5.030 0.030 13 0 "[ . 1 . 2]" 1
126 1 17 LEU QB 1 24 ALA MB 4.800 3.600 6.000 4.140 4.049 4.343 . 0 0 "[ . 1 . 2]" 1
127 1 17 LEU QB 1 40 VAL QG 3.800 3.600 4.700 3.531 3.510 3.554 0.090 16 0 "[ . 1 . 2]" 1
128 1 17 LEU QB 1 37 ALA HA 4.700 3.500 5.900 3.468 3.437 3.495 0.063 17 0 "[ . 1 . 2]" 1
129 1 17 LEU QD 1 18 MET QB 4.900 3.700 6.100 4.849 4.797 4.872 . 0 0 "[ . 1 . 2]" 1
130 1 17 LEU QD 1 21 LYS QB 4.400 3.400 5.500 3.651 3.362 4.316 0.038 11 0 "[ . 1 . 2]" 1
131 1 17 LEU QD 1 22 ARG HA 3.800 2.900 4.500 2.921 2.829 3.388 0.071 6 0 "[ . 1 . 2]" 1
132 1 17 LEU QD 1 23 VAL HA 2.700 . 3.400 2.895 2.772 3.097 . 0 0 "[ . 1 . 2]" 1
133 1 17 LEU QD 1 24 ALA HA 5.000 3.800 6.200 3.887 3.784 3.952 0.016 12 0 "[ . 1 . 2]" 1
134 1 17 LEU QD 1 24 ALA MB 2.500 2.200 3.100 2.123 2.087 2.147 0.113 19 0 "[ . 1 . 2]" 1
135 1 17 LEU QD 1 35 PHE QB 3.200 2.500 4.000 2.445 2.400 2.499 0.100 14 0 "[ . 1 . 2]" 1
136 1 17 LEU QD 1 35 PHE QD 4.800 3.600 6.000 3.986 3.882 4.082 . 0 0 "[ . 1 . 2]" 1
137 1 17 LEU QD 1 35 PHE HA 4.700 3.500 5.900 4.370 4.325 4.436 . 0 0 "[ . 1 . 2]" 1
138 1 17 LEU QD 1 36 THR HA 3.600 2.700 4.500 2.970 2.841 3.104 . 0 0 "[ . 1 . 2]" 1
139 1 17 LEU QD 1 36 THR HB 4.100 3.100 5.100 4.777 4.654 4.893 . 0 0 "[ . 1 . 2]" 1
140 1 17 LEU QD 1 36 THR MG 4.800 3.600 5.000 4.001 3.905 4.107 . 0 0 "[ . 1 . 2]" 1
141 1 17 LEU QD 1 37 ALA HA 3.800 3.100 4.500 3.342 3.204 3.490 . 0 0 "[ . 1 . 2]" 1
142 1 17 LEU QD 1 37 ALA MB 3.600 2.800 4.500 3.493 3.310 3.716 . 0 0 "[ . 1 . 2]" 1
143 1 17 LEU QD 1 40 VAL QG 3.700 3.000 4.600 3.464 3.407 3.533 . 0 0 "[ . 1 . 2]" 1
144 1 17 LEU QD 1 40 VAL HA 3.800 2.900 4.100 3.682 3.531 3.895 . 0 0 "[ . 1 . 2]" 1
145 1 17 LEU QD 1 40 VAL HB 4.800 3.600 6.000 3.958 3.813 4.193 . 0 0 "[ . 1 . 2]" 1
146 1 17 LEU HG 1 24 ALA MB 3.200 2.400 4.000 2.478 2.357 2.791 0.043 18 0 "[ . 1 . 2]" 1
147 1 17 LEU HG 1 40 VAL QG 4.500 3.400 5.600 5.634 5.620 5.649 0.049 6 0 "[ . 1 . 2]" 1
148 1 18 MET QB 1 40 VAL QG 3.100 2.300 3.500 3.622 3.602 3.652 0.152 17 0 "[ . 1 . 2]" 1
149 1 18 MET HA 1 19 THR MG 4.700 3.500 5.900 6.023 6.016 6.033 0.133 13 0 "[ . 1 . 2]" 1
150 1 18 MET ME 1 40 VAL QG 3.900 2.900 4.000 3.305 2.964 3.789 . 0 0 "[ . 1 . 2]" 1
151 1 18 MET ME 1 44 LYS QE 4.600 3.500 5.700 5.186 4.615 5.717 0.017 10 0 "[ . 1 . 2]" 1
152 1 18 MET QG 1 40 VAL QG 4.700 3.500 5.900 4.778 4.378 5.018 . 0 0 "[ . 1 . 2]" 1
153 1 22 ARG HA 1 37 ALA MB 4.400 3.300 5.500 3.492 3.291 3.980 0.009 12 0 "[ . 1 . 2]" 1
154 1 22 ARG QB 1 23 VAL QG 3.400 2.800 4.300 3.500 2.779 4.446 0.146 19 0 "[ . 1 . 2]" 1
155 1 22 ARG QG 1 23 VAL QG 3.900 2.900 4.900 4.247 3.021 4.965 0.065 10 0 "[ . 1 . 2]" 1
156 1 23 VAL QG 1 24 ALA HA 4.000 3.200 5.000 3.261 3.177 3.377 0.023 10 0 "[ . 1 . 2]" 1
157 1 23 VAL QG 1 24 ALA MB 4.400 3.300 5.500 3.784 3.688 3.874 . 0 0 "[ . 1 . 2]" 1
158 1 23 VAL QG 1 34 GLU QB 3.000 2.300 3.700 2.863 2.636 3.123 . 0 0 "[ . 1 . 2]" 1
159 1 23 VAL QG 1 34 GLU QG 3.900 2.900 4.900 3.786 3.281 4.166 . 0 0 "[ . 1 . 2]" 1
160 1 23 VAL QG 1 35 PHE HA 4.900 3.700 6.100 5.324 5.206 5.421 . 0 0 "[ . 1 . 2]" 1
161 1 23 VAL QG 1 36 THR HA 3.600 2.700 4.500 4.007 3.545 4.486 . 0 0 "[ . 1 . 2]" 1
162 1 23 VAL QG 1 36 THR MG 2.600 2.200 3.200 2.737 2.310 3.217 0.017 1 0 "[ . 1 . 2]" 1
163 1 23 VAL HA 1 36 THR MG 2.900 2.200 3.600 3.205 3.011 3.441 . 0 0 "[ . 1 . 2]" 1
164 1 23 VAL HB 1 36 THR MG 3.900 2.900 4.900 4.482 3.778 4.953 0.053 13 0 "[ . 1 . 2]" 1
165 1 24 ALA HA 1 25 THR HA 4.900 3.700 6.100 4.526 4.483 4.546 . 0 0 "[ . 1 . 2]" 1
166 1 24 ALA HA 1 25 THR MG 4.400 3.300 5.500 3.923 3.403 5.382 . 0 0 "[ . 1 . 2]" 1
167 1 24 ALA MB 1 25 THR HA 4.800 3.600 6.000 4.084 4.002 4.233 . 0 0 "[ . 1 . 2]" 1
168 1 24 ALA MB 1 26 VAL QG 4.600 3.500 5.700 3.489 3.439 3.582 0.061 12 0 "[ . 1 . 2]" 1
169 1 24 ALA MB 1 35 PHE QB 4.100 3.100 4.600 3.085 3.067 3.109 0.033 5 0 "[ . 1 . 2]" 1
170 1 24 ALA MB 1 43 LEU QD 4.300 3.200 5.400 4.200 4.018 4.351 . 0 0 "[ . 1 . 2]" 1
171 1 25 THR HA 1 26 VAL QG 4.400 3.300 5.500 3.228 3.199 3.279 0.101 17 0 "[ . 1 . 2]" 1
172 1 25 THR HA 1 34 GLU QB 4.800 3.600 6.000 4.740 4.557 4.859 . 0 0 "[ . 1 . 2]" 1
173 1 25 THR HA 1 34 GLU HA 2.400 . 3.000 3.052 3.007 3.088 0.088 18 0 "[ . 1 . 2]" 1
174 1 25 THR HB 1 26 VAL HA 4.700 3.500 5.900 4.349 4.215 4.505 . 0 0 "[ . 1 . 2]" 1
175 1 25 THR HB 1 32 ARG QG 4.600 3.500 5.600 4.061 3.452 5.487 0.048 3 0 "[ . 1 . 2]" 1
176 1 25 THR HB 1 32 ARG QD 4.400 3.300 5.500 4.461 3.492 5.564 0.064 16 0 "[ . 1 . 2]" 1
177 1 25 THR HB 1 34 GLU HA 4.400 3.300 5.500 5.050 4.408 5.501 0.001 19 0 "[ . 1 . 2]" 1
178 1 25 THR MG 1 32 ARG QG 3.400 3.000 4.300 4.048 3.167 4.366 0.066 18 0 "[ . 1 . 2]" 1
179 1 25 THR MG 1 32 ARG QB 4.300 3.200 5.400 3.788 3.104 5.427 0.096 2 0 "[ . 1 . 2]" 1
180 1 25 THR MG 1 32 ARG QD 3.800 2.800 4.800 4.165 3.320 4.801 0.001 3 0 "[ . 1 . 2]" 1
181 1 25 THR MG 1 34 GLU QB 3.600 2.700 4.500 3.774 3.140 4.376 . 0 0 "[ . 1 . 2]" 1
182 1 25 THR MG 1 34 GLU QG 3.000 2.800 3.700 2.769 2.749 2.797 0.051 15 0 "[ . 1 . 2]" 1
183 1 25 THR MG 1 34 GLU HA 2.900 2.200 3.600 3.136 2.536 3.524 . 0 0 "[ . 1 . 2]" 1
184 1 26 VAL QG 1 28 LYS HA 3.900 2.900 4.900 4.656 4.262 4.951 0.051 7 0 "[ . 1 . 2]" 1
185 1 26 VAL QG 1 33 VAL QG 3.600 2.700 4.500 4.114 4.023 4.177 . 0 0 "[ . 1 . 2]" 1
186 1 26 VAL QG 1 33 VAL HB 3.100 2.300 3.900 3.982 3.840 4.066 0.166 12 0 "[ . 1 . 2]" 1
187 1 26 VAL QG 1 35 PHE QD 3.900 2.900 4.900 2.955 2.857 3.096 0.043 11 0 "[ . 1 . 2]" 1
188 1 26 VAL QG 1 35 PHE QE 3.300 3.300 4.100 3.209 3.152 3.268 0.148 2 0 "[ . 1 . 2]" 1
189 1 26 VAL QG 1 35 PHE HZ 4.300 3.200 5.400 5.122 5.058 5.209 . 0 0 "[ . 1 . 2]" 1
190 1 26 VAL QG 1 43 LEU QD . 3.600 4.100 3.498 3.477 3.521 0.123 14 0 "[ . 1 . 2]" 1
191 1 26 VAL QG 1 46 TYR QD 4.400 3.300 5.500 4.705 4.606 4.783 . 0 0 "[ . 1 . 2]" 1
192 1 26 VAL QG 1 46 TYR QE 3.100 2.400 3.900 3.759 3.435 3.958 0.058 18 0 "[ . 1 . 2]" 1
193 1 26 VAL HB 1 35 PHE QE 4.700 3.500 5.900 5.028 3.652 5.986 0.086 6 0 "[ . 1 . 2]" 1
194 1 26 VAL HB 1 46 TYR QE 4.300 3.200 5.400 5.463 5.412 5.505 0.105 12 0 "[ . 1 . 2]" 1
195 1 27 GLN HA 1 32 ARG HA 2.500 . 3.100 3.107 2.852 3.153 0.053 6 0 "[ . 1 . 2]" 1
196 1 27 GLN QB 1 32 ARG HA 4.400 3.300 5.500 4.999 4.327 5.180 . 0 0 "[ . 1 . 2]" 1
197 1 27 GLN QG 1 32 ARG HA 4.500 3.400 5.600 4.538 3.829 5.625 0.025 16 0 "[ . 1 . 2]" 1
198 1 28 LYS QB 1 33 VAL QG 3.600 2.700 3.700 3.351 2.674 3.727 0.027 17 0 "[ . 1 . 2]" 1
199 1 28 LYS QD 1 33 VAL QG 4.600 3.400 5.000 4.068 3.384 5.005 0.016 5 0 "[ . 1 . 2]" 1
200 1 28 LYS QE 1 46 TYR QD 4.500 3.400 5.600 4.967 3.988 5.606 0.006 10 0 "[ . 1 . 2]" 1
201 1 28 LYS QE 1 46 TYR QE 4.900 3.700 6.100 4.122 3.660 4.865 0.040 5 0 "[ . 1 . 2]" 1
202 1 28 LYS QG 1 29 ASP QB 4.900 3.700 6.100 5.175 4.109 5.487 . 0 0 "[ . 1 . 2]" 1
203 1 28 LYS QG 1 33 VAL QG 4.100 3.100 5.100 3.858 3.312 4.550 . 0 0 "[ . 1 . 2]" 1
204 1 28 LYS QG 1 46 TYR QE 4.400 3.300 5.500 4.548 4.093 4.870 . 0 0 "[ . 1 . 2]" 1
205 1 31 ARG HA 1 32 ARG QD 4.200 3.100 5.300 5.330 5.133 5.401 0.101 15 0 "[ . 1 . 2]" 1
206 1 31 ARG QG 1 33 VAL QG 3.600 2.700 4.500 3.557 2.697 4.575 0.075 8 0 "[ . 1 . 2]" 1
207 1 31 ARG QD 1 33 VAL QG 4.300 3.200 5.400 3.997 3.199 5.353 0.001 7 0 "[ . 1 . 2]" 1
208 1 32 ARG HA 1 33 VAL QG 4.200 3.700 5.200 3.638 3.599 3.683 0.101 12 0 "[ . 1 . 2]" 1
209 1 33 VAL QG 1 35 PHE QE 4.500 3.400 5.000 3.284 3.215 3.335 0.185 12 0 "[ . 1 . 2]" 1
210 1 33 VAL QG 1 34 GLU HA 4.700 3.500 5.900 3.787 3.673 3.882 . 0 0 "[ . 1 . 2]" 1
211 1 33 VAL QG 1 35 PHE QD 4.600 3.400 5.800 3.793 3.725 3.888 . 0 0 "[ . 1 . 2]" 1
212 1 33 VAL QG 1 35 PHE HZ 4.000 3.000 5.000 3.376 3.226 3.486 . 0 0 "[ . 1 . 2]" 1
213 1 33 VAL HB 1 35 PHE QE 4.600 3.400 5.800 3.498 3.395 3.781 0.005 4 0 "[ . 1 . 2]" 1
214 1 34 GLU HA 1 35 PHE QD 4.700 3.500 5.900 4.228 4.140 4.335 . 0 0 "[ . 1 . 2]" 1
215 1 34 GLU QB 1 36 THR MG 4.000 3.000 5.000 3.746 3.694 3.794 . 0 0 "[ . 1 . 2]" 1
216 1 35 PHE QB 1 36 THR HA 4.600 3.400 5.800 4.219 4.189 4.240 . 0 0 "[ . 1 . 2]" 1
217 1 35 PHE QB 1 43 LEU QD 4.000 3.300 5.000 3.170 3.148 3.198 0.152 13 0 "[ . 1 . 2]" 1
218 1 35 PHE QD 1 39 SER QB 4.500 3.400 4.700 3.300 3.276 3.310 0.124 4 0 "[ . 1 . 2]" 1
219 1 35 PHE QD 1 42 ASP QB 4.500 3.400 5.600 5.410 4.719 5.619 0.019 9 0 "[ . 1 . 2]" 1
220 1 35 PHE QD 1 43 LEU QB 4.800 3.600 5.300 3.961 3.878 4.033 . 0 0 "[ . 1 . 2]" 1
221 1 35 PHE QD 1 43 LEU QD 4.300 3.200 5.000 3.111 3.072 3.148 0.128 12 0 "[ . 1 . 2]" 1
222 1 35 PHE QE 1 42 ASP QB 4.100 3.100 5.000 4.319 3.534 4.633 . 0 0 "[ . 1 . 2]" 1
223 1 35 PHE QE 1 43 LEU QD 3.800 2.900 4.700 3.232 3.176 3.388 . 0 0 "[ . 1 . 2]" 1
224 1 35 PHE QE 1 43 LEU HA 4.600 3.400 5.800 4.746 4.581 4.935 . 0 0 "[ . 1 . 2]" 1
225 1 35 PHE HA 1 36 THR MG 3.700 2.800 4.600 3.911 3.866 3.975 . 0 0 "[ . 1 . 2]" 1
226 1 35 PHE HA 1 43 LEU QB 4.600 3.600 5.700 5.782 5.757 5.804 0.104 12 0 "[ . 1 . 2]" 1
227 1 35 PHE HZ 1 43 LEU QD 4.900 3.700 6.100 3.747 3.665 4.053 0.035 4 0 "[ . 1 . 2]" 1
228 1 35 PHE HZ 1 43 LEU HA 5.000 3.800 6.200 5.073 4.880 5.287 . 0 0 "[ . 1 . 2]" 1
229 1 36 THR HB 1 37 ALA MB 4.400 3.300 5.500 3.961 3.914 3.996 . 0 0 "[ . 1 . 2]" 1
230 1 36 THR MG 1 37 ALA HA 4.500 3.400 5.600 5.639 5.629 5.647 0.047 8 0 "[ . 1 . 2]" 1
231 1 37 ALA HA 1 40 VAL QG 2.700 2.700 3.400 3.368 3.331 3.393 . 0 0 "[ . 1 . 2]" 1
232 1 37 ALA HA 1 40 VAL HA 4.500 3.400 5.600 4.209 4.138 4.320 . 0 0 "[ . 1 . 2]" 1
233 1 37 ALA HA 1 40 VAL HB 3.400 2.500 4.300 2.485 2.460 2.504 0.040 18 0 "[ . 1 . 2]" 1
234 1 37 ALA MB 1 38 THR HA 4.100 3.100 5.100 3.890 3.868 3.921 . 0 0 "[ . 1 . 2]" 1
235 1 37 ALA MB 1 38 THR MG 3.900 2.900 4.900 4.368 3.489 4.930 0.030 12 0 "[ . 1 . 2]" 1
236 1 37 ALA MB 1 40 VAL QG 3.700 3.500 4.600 3.540 3.502 3.607 . 0 0 "[ . 1 . 2]" 1
237 1 37 ALA MB 1 40 VAL HB 4.400 3.300 5.500 3.602 3.536 3.677 . 0 0 "[ . 1 . 2]" 1
238 1 38 THR HA 1 39 SER HA 4.600 3.500 5.700 4.602 4.598 4.609 . 0 0 "[ . 1 . 2]" 1
239 1 38 THR HB 1 38 THR MG 2.200 . 2.700 2.144 2.139 2.148 . 0 0 "[ . 1 . 2]" 1
240 1 39 SER QB 1 42 ASP QB 4.600 3.500 4.600 3.464 3.415 3.929 0.085 12 0 "[ . 1 . 2]" 1
241 1 40 VAL QG 1 44 LYS QE . 2.800 3.600 3.087 2.779 3.638 0.038 17 0 "[ . 1 . 2]" 1
242 1 40 VAL QG 1 44 LYS QG 4.300 3.200 4.700 3.368 3.171 4.719 0.029 5 0 "[ . 1 . 2]" 1
243 1 40 VAL QG 1 44 LYS QB 4.700 3.500 5.300 4.111 3.457 4.308 0.043 13 0 "[ . 1 . 2]" 1
244 1 40 VAL QG 1 44 LYS QD 4.000 3.000 4.100 3.595 3.085 4.191 0.091 6 0 "[ . 1 . 2]" 1
245 1 40 VAL QG 1 41 SER HA 4.100 3.100 5.100 3.203 3.188 3.217 . 0 0 "[ . 1 . 2]" 1
246 1 40 VAL QG 1 43 LEU QB 4.500 3.700 5.600 3.534 3.498 3.573 0.202 18 0 "[ . 1 . 2]" 1
247 1 40 VAL HA 1 43 LEU QB 3.000 2.900 3.400 2.868 2.838 2.899 0.062 12 0 "[ . 1 . 2]" 1
248 1 40 VAL HA 1 43 LEU QD 4.200 3.200 5.200 3.533 3.479 3.584 . 0 0 "[ . 1 . 2]" 1
249 1 41 SER HA 1 44 LYS QG 4.800 3.600 6.000 3.868 3.578 4.888 0.022 11 0 "[ . 1 . 2]" 1
250 1 41 SER HA 1 44 LYS QB 3.400 2.600 4.200 2.733 2.573 2.870 0.027 17 0 "[ . 1 . 2]" 1
251 1 41 SER HA 1 44 LYS QD 3.700 2.800 4.600 3.025 2.781 4.244 0.019 15 0 "[ . 1 . 2]" 1
252 1 42 ASP HA 1 45 LYS QB 2.700 . 3.400 3.086 2.820 3.177 . 0 0 "[ . 1 . 2]" 1
253 1 42 ASP HA 1 45 LYS QD 3.800 2.900 4.700 3.650 2.885 4.726 0.026 7 0 "[ . 1 . 2]" 1
254 1 42 ASP HA 1 45 LYS QE 4.600 3.500 5.700 4.448 3.490 5.736 0.036 13 0 "[ . 1 . 2]" 1
255 1 43 LEU QD 1 46 TYR QB 4.000 3.000 5.000 2.937 2.923 2.949 0.077 12 0 "[ . 1 . 2]" 1
256 1 43 LEU QD 1 46 TYR QD 2.600 . 3.300 2.588 2.432 2.808 . 0 0 "[ . 1 . 2]" 1
257 1 43 LEU QD 1 46 TYR QE 4.200 3.100 5.300 3.926 3.779 4.186 . 0 0 "[ . 1 . 2]" 1
258 1 43 LEU QD 1 47 ILE QG 4.300 3.200 4.600 3.305 3.242 3.380 . 0 0 "[ . 1 . 2]" 1
259 1 43 LEU QD 1 47 ILE HB 4.400 3.300 5.500 4.969 4.888 5.032 . 0 0 "[ . 1 . 2]" 1
260 1 43 LEU QD 1 47 ILE MD 3.200 2.800 4.000 2.791 2.763 2.868 0.037 5 0 "[ . 1 . 2]" 1
261 1 43 LEU HA 1 46 TYR QB 3.400 2.600 4.200 2.548 2.494 2.590 0.106 12 0 "[ . 1 . 2]" 1
262 1 43 LEU HA 1 46 TYR QD 4.000 3.000 5.000 4.099 3.961 4.224 . 0 0 "[ . 1 . 2]" 1
263 1 43 LEU HG 1 47 ILE MD 3.200 2.400 4.000 3.048 2.905 3.215 . 0 0 "[ . 1 . 2]" 1
264 1 44 LYS HA 1 47 ILE QG 4.500 3.400 5.600 3.739 3.605 4.076 . 0 0 "[ . 1 . 2]" 1
265 1 44 LYS HA 1 47 ILE HB 2.800 2.100 3.500 3.117 2.948 3.506 0.006 17 0 "[ . 1 . 2]" 1
266 1 44 LYS HA 1 47 ILE MD 2.700 . 3.400 2.455 2.312 2.922 . 0 0 "[ . 1 . 2]" 1
267 1 44 LYS HA 1 47 ILE MG 3.900 2.900 4.900 4.409 4.270 4.822 . 0 0 "[ . 1 . 2]" 1
268 1 45 LYS HA 1 46 TYR HA 4.400 3.300 5.500 4.871 4.817 4.904 . 0 0 "[ . 1 . 2]" 1
269 1 45 LYS HA 1 48 ALA MB 2.400 . 3.000 2.593 2.499 2.712 . 0 0 "[ . 1 . 2]" 1
270 1 45 LYS QB 1 46 TYR HA 5.000 3.800 6.200 3.931 3.867 4.203 . 0 0 "[ . 1 . 2]" 1
271 1 45 LYS QB 1 48 ALA MB 4.600 3.400 5.800 4.046 3.833 4.433 . 0 0 "[ . 1 . 2]" 1
272 1 46 TYR QD 1 49 GLU QB 5.000 3.800 5.500 3.890 3.738 4.666 0.062 5 0 "[ . 1 . 2]" 1
273 1 46 TYR QD 1 50 LEU QD 4.200 3.400 5.200 3.419 3.339 3.526 0.061 17 0 "[ . 1 . 2]" 1
274 1 46 TYR QD 1 50 LEU HG 4.800 3.600 6.000 3.792 3.577 4.107 0.023 5 0 "[ . 1 . 2]" 1
275 1 46 TYR QE 1 50 LEU QD 3.100 2.500 3.900 2.666 2.520 2.880 . 0 0 "[ . 1 . 2]" 1
276 1 46 TYR QE 1 50 LEU HG 4.200 3.200 5.200 3.518 3.198 3.914 0.002 19 0 "[ . 1 . 2]" 1
277 1 46 TYR HA 1 49 GLU QB 3.700 2.900 4.600 3.039 2.876 3.795 0.024 13 0 "[ . 1 . 2]" 1
278 1 47 ILE HA 1 50 LEU QB 3.500 3.100 4.400 3.135 3.079 3.227 0.021 11 0 "[ . 1 . 2]" 1
279 1 47 ILE HA 1 50 LEU QD . 3.400 4.000 3.298 3.285 3.326 0.115 12 0 "[ . 1 . 2]" 1
280 1 47 ILE MG 1 48 ALA HA 3.600 2.700 4.500 3.431 3.343 3.505 . 0 0 "[ . 1 . 2]" 1
281 1 47 ILE MG 1 48 ALA MB 4.000 3.000 5.000 3.979 3.866 4.076 . 0 0 "[ . 1 . 2]" 1
282 1 47 ILE MG 1 50 LEU QB 4.800 3.600 6.000 4.035 3.989 4.096 . 0 0 "[ . 1 . 2]" 1
283 1 47 ILE MG 1 50 LEU QD 4.700 3.500 5.900 4.392 4.212 4.446 . 0 0 "[ . 1 . 2]" 1
284 1 47 ILE MG 1 51 GLU QB 4.900 3.700 6.100 4.447 4.354 4.665 . 0 0 "[ . 1 . 2]" 1
285 1 47 ILE MG 1 51 GLU QG 3.500 3.100 4.400 3.198 3.063 3.726 0.037 20 0 "[ . 1 . 2]" 1
286 1 48 ALA HA 1 51 GLU QB 3.900 2.900 4.300 2.866 2.851 2.885 0.049 13 0 "[ . 1 . 2]" 1
287 1 48 ALA HA 1 51 GLU QG 4.000 3.400 5.000 3.429 3.340 3.805 0.060 17 0 "[ . 1 . 2]" 1
288 1 48 ALA MB 1 52 VAL QG 4.300 3.200 5.400 3.856 3.735 3.995 . 0 0 "[ . 1 . 2]" 1
289 1 49 GLU HA 1 52 VAL QG . 3.200 3.500 3.192 3.176 3.198 0.024 15 0 "[ . 1 . 2]" 1
290 1 49 GLU HA 1 52 VAL HB 3.200 2.400 4.000 3.061 2.923 3.152 . 0 0 "[ . 1 . 2]" 1
291 1 50 LEU QD 1 53 GLN QG 4.700 3.500 5.900 3.792 3.476 4.035 0.024 8 0 "[ . 1 . 2]" 1
292 1 50 LEU QD 1 54 THR MG 3.900 2.900 4.900 4.855 4.775 4.908 0.008 3 0 "[ . 1 . 2]" 1
293 1 50 LEU HA 1 53 GLN QB 2.900 2.200 3.600 2.458 2.331 2.584 . 0 0 "[ . 1 . 2]" 1
294 1 50 LEU HA 1 54 THR MG 4.500 3.400 5.600 5.617 5.446 5.652 0.052 6 0 "[ . 1 . 2]" 1
295 1 51 GLU QB 1 52 VAL QG 4.300 3.300 5.400 3.242 3.212 3.262 0.088 13 0 "[ . 1 . 2]" 1
296 1 51 GLU HA 1 54 THR HB 4.400 3.300 5.500 3.427 3.294 3.793 0.006 6 0 "[ . 1 . 2]" 1
297 1 51 GLU HA 1 54 THR MG 4.100 3.100 5.100 3.082 3.062 3.111 0.038 20 0 "[ . 1 . 2]" 1
298 1 52 VAL QG 1 53 GLN QG 4.400 3.300 5.500 3.303 3.290 3.362 0.010 7 0 "[ . 1 . 2]" 1
299 1 52 VAL QG 1 53 GLN HA 3.500 2.600 4.400 3.512 3.481 3.534 . 0 0 "[ . 1 . 2]" 1
300 1 52 VAL QG 1 57 THR HB 4.600 3.400 5.800 5.012 3.385 5.832 0.032 11 0 "[ . 1 . 2]" 1
301 1 52 VAL HA 1 54 THR MG 4.500 3.400 5.600 5.626 5.587 5.657 0.057 13 0 "[ . 1 . 2]" 1
302 1 53 GLN QB 1 54 THR HA 4.700 3.500 5.900 4.278 4.250 4.296 . 0 0 "[ . 1 . 2]" 1
303 1 53 GLN QB 1 54 THR MG 4.500 3.400 5.600 5.057 4.986 5.109 . 0 0 "[ . 1 . 2]" 1
304 1 55 GLY QA 1 56 MET HA 4.900 3.700 6.100 4.158 4.020 4.607 . 0 0 "[ . 1 . 2]" 1
305 1 56 MET HA 1 57 THR MG 3.600 2.700 4.500 4.227 3.626 4.588 0.088 17 0 "[ . 1 . 2]" 1
306 1 57 THR HA 1 58 GLN HA 4.200 3.100 5.300 4.788 4.570 5.063 . 0 0 "[ . 1 . 2]" 1
307 1 57 THR MG 1 58 GLN HA 2.300 . 2.900 3.015 2.960 3.064 0.164 11 0 "[ . 1 . 2]" 1
308 1 2 VAL QG 1 3 ARG H 5.200 3.900 6.500 3.766 3.633 3.797 0.267 3 0 "[ . 1 . 2]" 1
309 1 2 VAL QG 1 5 GLU H 5.000 3.800 6.200 4.374 3.901 4.590 . 0 0 "[ . 1 . 2]" 1
310 1 3 ARG HA 1 4 GLN H 3.700 2.800 4.600 3.072 2.857 3.211 . 0 0 "[ . 1 . 2]" 1
311 1 3 ARG HA 1 6 GLU H 4.700 3.500 5.900 3.712 3.459 3.927 0.041 13 0 "[ . 1 . 2]" 1
312 1 3 ARG H 1 3 ARG QG 4.400 3.300 5.500 3.571 3.411 4.089 . 0 0 "[ . 1 . 2]" 1
313 1 3 ARG H 1 4 GLN QB 4.400 3.300 5.500 5.104 4.876 5.226 . 0 0 "[ . 1 . 2]" 1
314 1 4 GLN H 1 4 GLN QB 3.000 2.200 3.800 2.504 2.373 2.638 . 0 0 "[ . 1 . 2]" 1
315 1 4 GLN H 1 5 GLU H 4.200 3.100 5.300 2.996 2.934 3.031 0.166 18 0 "[ . 1 . 2]" 1
316 1 5 GLU H 1 5 GLU QB 2.900 2.200 3.600 2.267 2.161 2.432 0.039 14 0 "[ . 1 . 2]" 1
317 1 5 GLU H 1 5 GLU QG 4.000 3.000 5.000 3.094 2.901 3.362 0.099 15 0 "[ . 1 . 2]" 1
318 1 5 GLU H 1 6 GLU H 3.800 2.900 4.700 2.960 2.815 3.067 0.085 14 0 "[ . 1 . 2]" 1
319 1 6 GLU H 1 6 GLU HA 3.200 2.400 4.000 2.812 2.777 2.890 . 0 0 "[ . 1 . 2]" 1
320 1 4 GLN H 1 6 GLU QG 4.700 3.500 5.900 5.288 4.705 6.024 0.124 14 0 "[ . 1 . 2]" 1
321 1 6 GLU H 1 6 GLU QG 3.400 2.600 4.200 2.467 2.365 2.576 0.235 8 0 "[ . 1 . 2]" 1
322 1 7 LEU H 1 7 LEU QB 2.700 2.200 3.400 2.230 2.161 2.253 0.039 13 0 "[ . 1 . 2]" 1
323 1 7 LEU QB 1 8 ALA H 3.000 2.200 3.800 2.323 2.203 2.413 . 0 0 "[ . 1 . 2]" 1
324 1 7 LEU QD 1 10 ALA H 5.100 3.800 6.400 3.897 3.788 4.232 0.012 19 0 "[ . 1 . 2]" 1
325 1 7 LEU H 1 7 LEU QD 4.800 3.600 6.000 3.742 3.727 3.779 . 0 0 "[ . 1 . 2]" 1
326 1 7 LEU QD 1 11 ARG H 4.700 3.500 5.900 3.437 3.345 3.469 0.155 17 0 "[ . 1 . 2]" 1
327 1 9 ALA H 1 9 ALA HA 2.500 . 3.100 2.880 2.851 2.904 . 0 0 "[ . 1 . 2]" 1
328 1 9 ALA HA 1 10 ALA H 4.500 3.400 5.600 3.542 3.512 3.570 . 0 0 "[ . 1 . 2]" 1
329 1 10 ALA H 1 10 ALA HA 2.800 2.100 3.500 2.874 2.839 2.905 . 0 0 "[ . 1 . 2]" 1
330 1 10 ALA HA 1 11 ARG H 3.200 2.400 4.000 3.563 3.548 3.592 . 0 0 "[ . 1 . 2]" 1
331 1 10 ALA H 1 10 ALA MB 2.300 . 2.900 2.243 2.221 2.264 . 0 0 "[ . 1 . 2]" 1
332 1 10 ALA MB 1 11 ARG H 2.900 2.200 3.600 2.490 2.302 2.603 . 0 0 "[ . 1 . 2]" 1
333 1 11 ARG H 1 11 ARG HA 3.200 2.400 4.000 2.847 2.831 2.865 . 0 0 "[ . 1 . 2]" 1
334 1 11 ARG H 1 11 ARG QG . 2.300 2.500 2.355 2.292 2.512 0.012 13 0 "[ . 1 . 2]" 1
335 1 9 ALA H 1 11 ARG QG 4.800 3.600 6.000 5.507 4.853 5.840 . 0 0 "[ . 1 . 2]" 1
336 1 10 ALA H 1 11 ARG QG 4.700 3.500 5.900 4.446 4.325 4.741 . 0 0 "[ . 1 . 2]" 1
337 1 11 ARG QG 1 13 ALA H 4.900 3.700 6.100 5.486 4.173 5.775 . 0 0 "[ . 1 . 2]" 1
338 1 11 ARG HA 1 12 ALA H 4.600 3.500 5.700 3.534 3.512 3.550 . 0 0 "[ . 1 . 2]" 1
339 1 10 ALA H 1 11 ARG H 2.800 2.100 3.500 2.680 2.568 2.834 . 0 0 "[ . 1 . 2]" 1
340 1 11 ARG H 1 12 ALA H 2.500 . 3.100 2.667 2.621 2.719 . 0 0 "[ . 1 . 2]" 1
341 1 11 ARG H 1 13 ALA H 4.400 3.300 5.500 4.203 4.025 4.330 . 0 0 "[ . 1 . 2]" 1
342 1 12 ALA H 1 12 ALA HA 2.600 . 3.300 2.856 2.835 2.878 . 0 0 "[ . 1 . 2]" 1
343 1 12 ALA H 1 12 ALA MB 1.900 . 2.400 2.242 2.211 2.257 . 0 0 "[ . 1 . 2]" 1
344 1 13 ALA H 1 13 ALA MB 1.900 . 2.400 2.189 2.170 2.217 . 0 0 "[ . 1 . 2]" 1
345 1 13 ALA MB 1 14 LEU H 2.700 . 3.400 2.623 2.452 2.752 . 0 0 "[ . 1 . 2]" 1
346 1 13 ALA MB 1 16 ASP H 4.200 3.100 5.300 4.610 4.452 4.751 . 0 0 "[ . 1 . 2]" 1
347 1 12 ALA H 1 13 ALA H 2.300 . 2.900 2.681 2.603 2.756 . 0 0 "[ . 1 . 2]" 1
348 1 14 LEU H 1 14 LEU HA 2.600 . 3.300 2.868 2.818 2.902 . 0 0 "[ . 1 . 2]" 1
349 1 14 LEU HA 1 15 HIS H 3.500 2.600 4.400 3.534 3.524 3.554 . 0 0 "[ . 1 . 2]" 1
350 1 14 LEU HA 1 17 LEU H 3.800 2.900 4.700 3.783 3.713 3.852 . 0 0 "[ . 1 . 2]" 1
351 1 14 LEU H 1 14 LEU QB 2.400 . 3.000 2.243 2.221 2.272 . 0 0 "[ . 1 . 2]" 1
352 1 14 LEU QB 1 15 HIS H . 2.900 3.500 2.801 2.783 2.816 0.117 9 0 "[ . 1 . 2]" 1
353 1 13 ALA H 1 14 LEU QD 4.900 3.700 6.100 5.689 5.611 5.749 . 0 0 "[ . 1 . 2]" 1
354 1 14 LEU QD 1 18 MET H 4.700 3.500 5.900 3.875 3.829 3.933 . 0 0 "[ . 1 . 2]" 1
355 1 14 LEU H 1 14 LEU QD 3.600 2.700 4.500 3.778 3.759 3.788 . 0 0 "[ . 1 . 2]" 1
356 1 14 LEU QD 1 15 HIS H 4.600 3.500 5.700 3.885 3.829 3.943 . 0 0 "[ . 1 . 2]" 1
357 1 14 LEU HG 1 15 HIS H 4.300 3.200 5.400 3.585 3.464 3.708 . 0 0 "[ . 1 . 2]" 1
358 1 14 LEU H 1 15 HIS H 2.700 . 3.400 2.636 2.543 2.783 . 0 0 "[ . 1 . 2]" 1
359 1 15 HIS H 1 15 HIS HA 2.400 . 3.000 2.905 2.901 2.910 . 0 0 "[ . 1 . 2]" 1
360 1 15 HIS HA 1 18 MET H 3.300 2.500 4.100 3.754 3.610 3.857 . 0 0 "[ . 1 . 2]" 1
361 1 15 HIS H 1 15 HIS QB 2.400 . 2.900 2.297 2.280 2.371 . 0 0 "[ . 1 . 2]" 1
362 1 15 HIS QB 1 16 ASP H 2.500 . 3.100 2.552 2.328 2.686 . 0 0 "[ . 1 . 2]" 1
363 1 16 ASP HA 1 19 THR H 3.900 2.900 4.900 3.439 3.286 3.567 . 0 0 "[ . 1 . 2]" 1
364 1 16 ASP H 1 16 ASP QB . 2.200 2.500 2.322 2.139 2.589 0.089 12 0 "[ . 1 . 2]" 1
365 1 16 ASP QB 1 17 LEU H 3.100 2.600 3.900 2.789 2.632 3.012 . 0 0 "[ . 1 . 2]" 1
366 1 15 HIS H 1 16 ASP H 2.700 . 3.400 2.573 2.523 2.667 . 0 0 "[ . 1 . 2]" 1
367 1 16 ASP H 1 17 LEU H 2.300 . 2.900 2.629 2.588 2.744 . 0 0 "[ . 1 . 2]" 1
368 1 17 LEU H 1 17 LEU HA 2.900 2.200 3.600 2.909 2.875 2.929 . 0 0 "[ . 1 . 2]" 1
369 1 17 LEU H 1 17 LEU QB 2.500 2.500 3.100 2.393 2.364 2.451 0.136 16 0 "[ . 1 . 2]" 1
370 1 17 LEU QB 1 18 MET H 3.200 3.000 4.000 2.909 2.876 2.924 0.124 18 0 "[ . 1 . 2]" 1
371 1 17 LEU H 1 17 LEU QD 3.200 2.400 4.000 3.322 3.200 3.419 . 0 0 "[ . 1 . 2]" 1
372 1 17 LEU QD 1 23 VAL H 4.300 3.200 5.400 3.466 3.382 3.628 . 0 0 "[ . 1 . 2]" 1
373 1 17 LEU QD 1 36 THR H 4.000 3.000 5.000 4.132 4.082 4.208 . 0 0 "[ . 1 . 2]" 1
374 1 17 LEU QD 1 37 ALA H 3.800 2.900 4.700 3.158 2.988 3.315 . 0 0 "[ . 1 . 2]" 1
375 1 16 ASP H 1 17 LEU HG 5.000 3.800 6.200 4.683 4.354 4.915 . 0 0 "[ . 1 . 2]" 1
376 1 17 LEU H 1 17 LEU HG 2.300 . 2.900 2.631 2.421 2.815 . 0 0 "[ . 1 . 2]" 1
377 1 17 LEU HG 1 24 ALA H 4.700 3.500 5.900 5.169 4.978 5.504 . 0 0 "[ . 1 . 2]" 1
378 1 17 LEU QD 1 24 ALA H 3.000 2.200 3.800 3.051 2.934 3.164 . 0 0 "[ . 1 . 2]" 1
379 1 17 LEU H 1 18 MET H 2.600 . 3.300 2.591 2.529 2.694 . 0 0 "[ . 1 . 2]" 1
380 1 17 LEU H 1 19 THR H 4.000 3.000 5.000 3.886 3.753 3.975 . 0 0 "[ . 1 . 2]" 1
381 1 18 MET H 1 18 MET QB 2.100 . 2.600 2.354 2.303 2.417 . 0 0 "[ . 1 . 2]" 1
382 1 18 MET QB 1 19 THR H 3.500 2.600 4.400 3.419 3.318 3.467 . 0 0 "[ . 1 . 2]" 1
383 1 18 MET H 1 18 MET HA 2.800 2.100 3.500 2.991 2.985 2.994 . 0 0 "[ . 1 . 2]" 1
384 1 19 THR HB 1 20 GLY H 2.500 . 3.100 3.064 3.032 3.086 . 0 0 "[ . 1 . 2]" 1
385 1 19 THR H 1 19 THR MG 3.200 2.400 4.000 3.766 3.735 3.793 . 0 0 "[ . 1 . 2]" 1
386 1 18 MET H 1 19 THR H 2.600 . 3.300 2.310 2.234 2.340 . 0 0 "[ . 1 . 2]" 1
387 1 20 GLY H 1 21 LYS H 2.500 . 3.100 2.981 2.576 3.131 0.031 18 0 "[ . 1 . 2]" 1
388 1 21 LYS H 1 21 LYS HA 2.300 . 2.900 2.782 2.765 2.799 . 0 0 "[ . 1 . 2]" 1
389 1 21 LYS HA 1 22 ARG H 2.100 . 2.600 2.208 2.197 2.229 . 0 0 "[ . 1 . 2]" 1
390 1 21 LYS HA 1 23 VAL H 4.400 3.300 5.500 3.653 3.389 3.786 . 0 0 "[ . 1 . 2]" 1
391 1 21 LYS H 1 21 LYS QB 2.700 . 3.400 2.717 2.265 2.969 . 0 0 "[ . 1 . 2]" 1
392 1 21 LYS QB 1 23 VAL H 3.200 2.800 4.000 3.039 2.853 4.053 0.053 13 0 "[ . 1 . 2]" 1
393 1 21 LYS QB 1 22 ARG H 3.700 2.800 4.600 3.262 3.061 3.794 . 0 0 "[ . 1 . 2]" 1
394 1 22 ARG H 1 22 ARG HA 2.900 2.200 3.600 2.949 2.883 2.970 . 0 0 "[ . 1 . 2]" 1
395 1 22 ARG HA 1 23 VAL H 3.700 2.800 4.600 3.431 3.420 3.450 . 0 0 "[ . 1 . 2]" 1
396 1 22 ARG H 1 22 ARG QB 2.400 . 3.000 2.633 2.416 2.940 . 0 0 "[ . 1 . 2]" 1
397 1 22 ARG H 1 22 ARG HG2 2.600 . 3.300 2.718 1.881 3.303 0.019 19 0 "[ . 1 . 2]" 1
398 1 21 LYS H 1 22 ARG H 4.000 3.000 5.000 4.572 4.362 4.649 . 0 0 "[ . 1 . 2]" 1
399 1 23 VAL H 1 23 VAL HB 2.500 . 3.100 2.684 2.490 3.029 . 0 0 "[ . 1 . 2]" 1
400 1 23 VAL HB 1 24 ALA H 3.600 2.700 4.500 4.038 3.822 4.230 . 0 0 "[ . 1 . 2]" 1
401 1 23 VAL QG 1 24 ALA H 2.700 . 3.400 2.185 2.081 2.279 . 0 0 "[ . 1 . 2]" 1
402 1 23 VAL H 1 23 VAL QG 3.200 2.400 4.000 2.412 2.264 2.744 0.136 10 0 "[ . 1 . 2]" 1
403 1 23 VAL QG 1 35 PHE H 4.600 3.500 5.700 3.477 3.456 3.514 0.044 20 0 "[ . 1 . 2]" 1
404 1 22 ARG H 1 23 VAL H 2.800 2.100 3.500 2.355 2.261 2.589 . 0 0 "[ . 1 . 2]" 1
405 1 17 LEU H 1 24 ALA MB 4.000 3.000 5.000 4.247 4.121 4.403 . 0 0 "[ . 1 . 2]" 1
406 1 24 ALA H 1 24 ALA MB 2.700 . 3.400 2.689 2.643 2.718 . 0 0 "[ . 1 . 2]" 1
407 1 24 ALA MB 1 25 THR H 2.800 2.100 3.500 2.742 2.679 3.070 . 0 0 "[ . 1 . 2]" 1
408 1 25 THR H 1 25 THR HA 3.500 2.600 4.400 3.003 2.991 3.014 . 0 0 "[ . 1 . 2]" 1
409 1 25 THR HA 1 26 VAL H 1.900 . 2.400 2.305 2.235 2.364 . 0 0 "[ . 1 . 2]" 1
410 1 25 THR HA 1 35 PHE H 4.400 3.300 5.500 4.351 4.104 4.609 . 0 0 "[ . 1 . 2]" 1
411 1 25 THR H 1 25 THR HB 3.200 2.400 4.000 3.643 2.918 3.897 . 0 0 "[ . 1 . 2]" 1
412 1 25 THR HB 1 26 VAL H 3.400 2.600 4.200 2.990 2.659 3.879 . 0 0 "[ . 1 . 2]" 1
413 1 25 THR H 1 25 THR MG 3.800 2.900 4.700 3.152 2.883 3.990 0.017 13 0 "[ . 1 . 2]" 1
414 1 26 VAL H 1 26 VAL HA 3.300 2.500 4.100 2.973 2.961 2.983 . 0 0 "[ . 1 . 2]" 1
415 1 26 VAL H 1 26 VAL HB 3.900 2.900 4.900 3.433 2.960 3.895 . 0 0 "[ . 1 . 2]" 1
416 1 26 VAL H 1 26 VAL QG 3.000 2.200 3.800 2.474 2.189 2.763 0.011 7 0 "[ . 1 . 2]" 1
417 1 26 VAL QG 1 27 GLN H 3.500 2.600 4.400 2.864 2.550 3.293 0.050 11 0 "[ . 1 . 2]" 1
418 1 26 VAL QG 1 33 VAL H 5.000 3.800 6.200 3.903 3.701 4.574 0.099 16 0 "[ . 1 . 2]" 1
419 1 27 GLN H 1 27 GLN HA 3.700 2.800 4.600 2.960 2.937 3.009 . 0 0 "[ . 1 . 2]" 1
420 1 27 GLN HA 1 28 LYS H 2.500 . 3.100 2.205 2.169 2.228 . 0 0 "[ . 1 . 2]" 1
421 1 27 GLN HA 1 31 ARG H 5.000 3.800 6.200 4.761 4.180 5.508 . 0 0 "[ . 1 . 2]" 1
422 1 27 GLN HA 1 32 ARG H 4.200 3.100 5.300 5.214 5.010 5.338 0.038 12 0 "[ . 1 . 2]" 1
423 1 27 GLN HA 1 33 VAL H 4.500 3.400 5.600 4.537 3.952 4.763 . 0 0 "[ . 1 . 2]" 1
424 1 27 GLN H 1 27 GLN QB 2.400 . 3.000 2.424 2.311 3.015 0.015 16 0 "[ . 1 . 2]" 1
425 1 27 GLN QB 1 28 LYS H 4.900 3.700 6.100 3.747 3.631 3.960 0.069 5 0 "[ . 1 . 2]" 1
426 1 27 GLN QG 1 31 ARG H 5.000 3.800 6.200 5.024 3.776 6.250 0.050 11 0 "[ . 1 . 2]" 1
427 1 28 LYS H 1 28 LYS HA 3.700 2.800 4.600 3.000 2.996 3.008 . 0 0 "[ . 1 . 2]" 1
428 1 28 LYS HA 1 29 ASP H 2.700 . 3.400 2.193 2.171 2.287 . 0 0 "[ . 1 . 2]" 1
429 1 28 LYS HA 1 30 GLY H 4.700 3.500 5.900 4.271 3.805 4.506 . 0 0 "[ . 1 . 2]" 1
430 1 27 GLN H 1 28 LYS QB 4.500 3.400 5.600 5.569 5.079 5.674 0.074 11 0 "[ . 1 . 2]" 1
431 1 28 LYS H 1 28 LYS QB 3.900 2.900 4.900 2.796 2.702 2.854 0.198 18 0 "[ . 1 . 2]" 1
432 1 28 LYS QG 1 29 ASP H 5.000 3.800 6.200 4.317 3.776 4.527 0.024 10 0 "[ . 1 . 2]" 1
433 1 27 GLN H 1 28 LYS H 4.500 3.400 5.600 4.332 4.085 4.560 . 0 0 "[ . 1 . 2]" 1
434 1 28 LYS H 1 31 ARG H 3.100 2.300 3.900 3.357 3.049 3.810 . 0 0 "[ . 1 . 2]" 1
435 1 28 LYS H 1 32 ARG H 4.600 3.500 5.700 4.976 4.674 5.329 . 0 0 "[ . 1 . 2]" 1
436 1 29 ASP H 1 29 ASP HA 2.800 2.100 3.500 2.350 2.348 2.353 . 0 0 "[ . 1 . 2]" 1
437 1 29 ASP HA 1 30 GLY H 3.100 2.300 3.900 2.689 2.637 2.827 . 0 0 "[ . 1 . 2]" 1
438 1 29 ASP QB 1 30 GLY H 5.400 4.000 6.800 3.967 3.929 4.022 0.071 12 0 "[ . 1 . 2]" 1
439 1 29 ASP H 1 30 GLY H 4.100 3.100 5.100 3.019 2.981 3.036 0.119 12 0 "[ . 1 . 2]" 1
440 1 30 GLY H 1 30 GLY QA 2.400 2.200 3.000 2.233 2.230 2.240 . 0 0 "[ . 1 . 2]" 1
441 1 31 ARG H 1 31 ARG HA 2.900 2.200 3.600 3.003 2.959 3.011 . 0 0 "[ . 1 . 2]" 1
442 1 31 ARG HA 1 32 ARG H 1.900 . 2.400 2.195 2.149 2.272 . 0 0 "[ . 1 . 2]" 1
443 1 30 GLY H 1 31 ARG H 3.300 2.500 4.100 2.935 2.900 3.136 . 0 0 "[ . 1 . 2]" 1
444 1 32 ARG HA 1 33 VAL H 2.200 . 2.800 2.230 2.197 2.255 . 0 0 "[ . 1 . 2]" 1
445 1 32 ARG H 1 32 ARG QB 2.000 . 2.500 2.352 2.160 2.588 0.088 13 0 "[ . 1 . 2]" 1
446 1 32 ARG H 1 32 ARG QD 5.100 3.800 6.400 3.929 3.691 4.281 0.109 10 0 "[ . 1 . 2]" 1
447 1 33 VAL H 1 33 VAL HA 3.900 2.900 4.900 3.005 2.989 3.016 . 0 0 "[ . 1 . 2]" 1
448 1 33 VAL HA 1 34 GLU H 1.700 . 2.100 2.226 2.203 2.267 0.167 10 0 "[ . 1 . 2]" 1
449 1 26 VAL H 1 33 VAL HB 4.900 3.700 6.100 4.576 4.008 4.984 . 0 0 "[ . 1 . 2]" 1
450 1 33 VAL H 1 33 VAL HB 2.900 2.200 3.600 2.748 2.608 2.872 . 0 0 "[ . 1 . 2]" 1
451 1 33 VAL H 1 33 VAL QG 3.800 2.900 4.700 2.828 2.771 2.891 0.129 20 0 "[ . 1 . 2]" 1
452 1 26 VAL H 1 33 VAL H 2.700 . 3.400 3.023 2.530 3.470 0.070 17 0 "[ . 1 . 2]" 1
453 1 33 VAL H 1 34 GLU H 4.900 3.700 6.100 4.429 4.365 4.485 . 0 0 "[ . 1 . 2]" 1
454 1 34 GLU QB 1 35 PHE H 3.600 2.700 4.500 2.703 2.667 2.861 0.033 3 0 "[ . 1 . 2]" 1
455 1 34 GLU H 1 34 GLU QG 3.200 2.400 4.000 2.533 2.320 2.871 0.080 18 0 "[ . 1 . 2]" 1
456 1 34 GLU QG 1 35 PHE H 5.000 3.800 6.200 4.217 3.954 4.341 . 0 0 "[ . 1 . 2]" 1
457 1 35 PHE HA 1 36 THR H 2.000 . 2.500 2.218 2.204 2.232 . 0 0 "[ . 1 . 2]" 1
458 1 35 PHE HA 1 39 SER H 4.100 3.100 5.100 5.263 5.248 5.283 0.183 9 0 "[ . 1 . 2]" 1
459 1 35 PHE QB 1 36 THR H . 3.000 3.600 3.137 3.096 3.160 . 0 0 "[ . 1 . 2]" 1
460 1 24 ALA H 1 35 PHE QB 5.300 4.000 6.600 4.010 3.970 4.191 0.030 19 0 "[ . 1 . 2]" 1
461 1 35 PHE H 1 35 PHE QB 3.100 2.300 3.900 2.589 2.542 2.615 . 0 0 "[ . 1 . 2]" 1
462 1 24 ALA H 1 35 PHE H 3.100 2.300 3.900 2.876 2.714 3.096 . 0 0 "[ . 1 . 2]" 1
463 1 36 THR H 1 36 THR HA 3.100 2.300 3.900 3.009 3.007 3.010 . 0 0 "[ . 1 . 2]" 1
464 1 36 THR HA 1 37 ALA H 2.700 . 3.400 2.312 2.301 2.325 . 0 0 "[ . 1 . 2]" 1
465 1 36 THR HB 1 37 ALA H 2.300 . 2.900 2.779 2.739 2.798 . 0 0 "[ . 1 . 2]" 1
466 1 36 THR H 1 36 THR MG 3.100 2.300 3.900 3.023 2.980 3.087 . 0 0 "[ . 1 . 2]" 1
467 1 37 ALA H 1 37 ALA HA 3.000 2.200 3.800 2.767 2.763 2.771 . 0 0 "[ . 1 . 2]" 1
468 1 37 ALA H 1 37 ALA MB 2.300 . 2.900 2.227 2.204 2.266 . 0 0 "[ . 1 . 2]" 1
469 1 37 ALA MB 1 38 THR H 3.800 2.900 4.700 2.993 2.978 3.022 . 0 0 "[ . 1 . 2]" 1
470 1 37 ALA H 1 38 THR H 4.100 3.100 5.100 2.936 2.930 2.944 0.170 11 0 "[ . 1 . 2]" 1
471 1 38 THR H 1 38 THR HA 3.300 2.500 4.100 2.875 2.862 2.891 . 0 0 "[ . 1 . 2]" 1
472 1 38 THR HA 1 39 SER H 3.500 2.600 4.400 3.508 3.491 3.514 . 0 0 "[ . 1 . 2]" 1
473 1 38 THR H 1 38 THR MG 3.500 2.600 4.400 3.276 2.569 3.760 0.031 17 0 "[ . 1 . 2]" 1
474 1 38 THR MG 1 39 SER H 4.700 3.500 5.900 4.090 3.986 4.230 . 0 0 "[ . 1 . 2]" 1
475 1 39 SER H 1 39 SER HA 3.200 2.400 4.000 3.013 3.011 3.015 . 0 0 "[ . 1 . 2]" 1
476 1 39 SER HA 1 40 VAL H 4.000 3.000 5.000 3.135 3.091 3.151 . 0 0 "[ . 1 . 2]" 1
477 1 39 SER HA 1 42 ASP H 4.100 3.100 5.100 3.415 3.342 3.589 . 0 0 "[ . 1 . 2]" 1
478 1 39 SER H 1 39 SER QB 3.800 2.900 4.700 2.866 2.827 2.880 0.073 4 0 "[ . 1 . 2]" 1
479 1 39 SER QB 1 42 ASP H 3.100 2.300 3.900 3.444 3.327 3.836 . 0 0 "[ . 1 . 2]" 1
480 1 38 THR H 1 39 SER QB 5.300 4.000 6.600 4.923 4.810 4.961 . 0 0 "[ . 1 . 2]" 1
481 1 38 THR H 1 39 SER H 3.100 2.300 3.900 2.616 2.554 2.645 . 0 0 "[ . 1 . 2]" 1
482 1 39 SER H 1 40 VAL H 2.800 2.100 3.500 2.417 2.392 2.440 . 0 0 "[ . 1 . 2]" 1
483 1 40 VAL H 1 40 VAL HA 3.100 2.300 3.900 2.803 2.793 2.829 . 0 0 "[ . 1 . 2]" 1
484 1 40 VAL HA 1 43 LEU H 2.900 2.200 3.600 3.700 3.685 3.716 0.116 9 0 "[ . 1 . 2]" 1
485 1 40 VAL H 1 40 VAL HB 2.600 . 3.300 2.430 2.323 2.463 . 0 0 "[ . 1 . 2]" 1
486 1 40 VAL HB 1 41 SER H 4.000 3.000 5.000 4.236 4.159 4.259 . 0 0 "[ . 1 . 2]" 1
487 1 40 VAL H 1 40 VAL QG 3.000 2.200 3.800 2.211 2.180 2.383 0.020 4 0 "[ . 1 . 2]" 1
488 1 40 VAL QG 1 41 SER H 3.700 2.800 4.600 2.665 2.650 2.683 0.150 20 0 "[ . 1 . 2]" 1
489 1 39 SER H 1 40 VAL QG 4.900 3.700 6.100 4.120 4.077 4.266 . 0 0 "[ . 1 . 2]" 1
490 1 40 VAL H 1 41 SER H 3.600 2.700 4.500 2.824 2.802 2.845 . 0 0 "[ . 1 . 2]" 1
491 1 41 SER HA 1 44 LYS H 3.500 2.600 4.400 3.350 3.271 3.490 . 0 0 "[ . 1 . 2]" 1
492 1 41 SER H 1 41 SER QB 2.500 . 3.100 2.410 2.290 2.633 . 0 0 "[ . 1 . 2]" 1
493 1 42 ASP H 1 42 ASP HA 2.800 2.100 3.500 2.846 2.834 2.868 . 0 0 "[ . 1 . 2]" 1
494 1 42 ASP HA 1 43 LEU H 4.600 3.500 5.700 3.500 3.491 3.522 0.009 8 0 "[ . 1 . 2]" 1
495 1 42 ASP HA 1 45 LYS H 3.600 2.700 4.500 3.463 3.389 3.520 . 0 0 "[ . 1 . 2]" 1
496 1 42 ASP H 1 42 ASP QB 3.100 2.300 3.900 2.557 2.407 2.970 . 0 0 "[ . 1 . 2]" 1
497 1 42 ASP QB 1 43 LEU H . 3.300 4.200 3.558 3.192 3.665 0.108 18 0 "[ . 1 . 2]" 1
498 1 41 SER H 1 42 ASP H 3.200 2.400 4.000 2.594 2.576 2.607 . 0 0 "[ . 1 . 2]" 1
499 1 43 LEU HA 1 46 TYR H 3.800 2.900 4.700 3.100 3.020 3.156 . 0 0 "[ . 1 . 2]" 1
500 1 43 LEU H 1 43 LEU QB 2.400 . 3.000 2.301 2.295 2.308 . 0 0 "[ . 1 . 2]" 1
501 1 13 ALA H 1 43 LEU QD 4.700 3.500 5.900 4.569 4.429 4.697 . 0 0 "[ . 1 . 2]" 1
502 1 14 LEU H 1 43 LEU QD 3.100 2.300 3.900 3.622 3.403 3.781 . 0 0 "[ . 1 . 2]" 1
503 1 43 LEU QD 1 44 LYS H 3.500 2.600 4.400 3.787 3.714 3.833 . 0 0 "[ . 1 . 2]" 1
504 1 43 LEU QD 1 46 TYR H 4.800 3.600 6.000 4.445 4.382 4.505 . 0 0 "[ . 1 . 2]" 1
505 1 44 LYS H 1 44 LYS HA 2.900 2.200 3.600 2.816 2.806 2.823 . 0 0 "[ . 1 . 2]" 1
506 1 44 LYS HA 1 45 LYS H 3.900 2.900 4.900 3.539 3.508 3.552 . 0 0 "[ . 1 . 2]" 1
507 1 44 LYS HA 1 47 ILE H 3.700 2.800 4.600 3.653 3.527 3.758 . 0 0 "[ . 1 . 2]" 1
508 1 44 LYS HA 1 48 ALA H 4.800 3.600 6.000 4.665 4.506 4.796 . 0 0 "[ . 1 . 2]" 1
509 1 44 LYS H 1 44 LYS QG 3.400 2.600 4.200 2.953 2.683 3.950 . 0 0 "[ . 1 . 2]" 1
510 1 43 LEU H 1 44 LYS H 2.700 . 3.400 2.508 2.464 2.557 . 0 0 "[ . 1 . 2]" 1
511 1 44 LYS H 1 45 LYS H 2.700 2.200 3.400 2.795 2.746 2.818 . 0 0 "[ . 1 . 2]" 1
512 1 45 LYS H 1 45 LYS HA 2.400 . 3.000 2.896 2.871 2.912 . 0 0 "[ . 1 . 2]" 1
513 1 45 LYS H 1 45 LYS QB 1.900 . 2.400 2.325 2.185 2.442 0.042 7 0 "[ . 1 . 2]" 1
514 1 45 LYS QB 1 46 TYR H 2.800 2.100 3.500 2.502 2.410 2.774 . 0 0 "[ . 1 . 2]" 1
515 1 45 LYS QG 1 47 ILE H 4.400 3.300 5.500 5.250 4.705 5.594 0.094 8 0 "[ . 1 . 2]" 1
516 1 45 LYS H 1 45 LYS QG 3.000 2.200 3.800 2.991 2.183 3.958 0.158 11 0 "[ . 1 . 2]" 1
517 1 43 LEU H 1 45 LYS H 3.200 2.400 4.000 3.998 3.866 4.035 0.035 8 0 "[ . 1 . 2]" 1
518 1 45 LYS H 1 46 TYR H 2.300 . 2.900 2.607 2.509 2.667 . 0 0 "[ . 1 . 2]" 1
519 1 46 TYR H 1 46 TYR HA 3.300 2.500 4.100 2.824 2.805 2.869 . 0 0 "[ . 1 . 2]" 1
520 1 46 TYR HA 1 49 GLU H 3.700 2.800 4.600 3.610 3.533 3.672 . 0 0 "[ . 1 . 2]" 1
521 1 45 LYS H 1 46 TYR QB 5.000 3.800 6.200 4.296 4.217 4.348 . 0 0 "[ . 1 . 2]" 1
522 1 47 ILE H 1 47 ILE HA 2.800 2.100 3.500 2.924 2.919 2.935 . 0 0 "[ . 1 . 2]" 1
523 1 47 ILE HA 1 48 ALA H 4.000 3.000 5.000 3.525 3.514 3.557 . 0 0 "[ . 1 . 2]" 1
524 1 47 ILE HA 1 50 LEU H 4.300 3.200 5.400 3.663 3.599 3.798 . 0 0 "[ . 1 . 2]" 1
525 1 46 TYR H 1 47 ILE HB 4.100 3.100 5.100 4.929 4.838 4.971 . 0 0 "[ . 1 . 2]" 1
526 1 47 ILE H 1 47 ILE QG 3.300 2.500 4.100 2.453 2.428 2.465 0.072 17 0 "[ . 1 . 2]" 1
527 1 47 ILE H 1 47 ILE MG 3.200 2.400 4.000 3.766 3.759 3.783 . 0 0 "[ . 1 . 2]" 1
528 1 47 ILE MG 1 48 ALA H 3.400 2.600 4.200 3.455 3.315 3.540 . 0 0 "[ . 1 . 2]" 1
529 1 46 TYR H 1 47 ILE H 3.000 2.200 3.800 2.728 2.610 2.775 . 0 0 "[ . 1 . 2]" 1
530 1 47 ILE H 1 48 ALA H 2.600 . 3.300 2.426 2.377 2.485 . 0 0 "[ . 1 . 2]" 1
531 1 48 ALA HA 1 51 GLU H 3.600 2.700 4.500 3.467 3.358 3.547 . 0 0 "[ . 1 . 2]" 1
532 1 48 ALA MB 1 49 GLU H 2.700 . 3.400 2.507 2.368 2.607 . 0 0 "[ . 1 . 2]" 1
533 1 48 ALA H 1 49 GLU H 2.800 2.100 3.500 2.586 2.538 2.676 . 0 0 "[ . 1 . 2]" 1
534 1 49 GLU H 1 49 GLU HA 2.500 . 3.100 2.856 2.834 2.873 . 0 0 "[ . 1 . 2]" 1
535 1 49 GLU HA 1 51 GLU H 4.300 3.200 5.400 4.249 4.159 4.324 . 0 0 "[ . 1 . 2]" 1
536 1 49 GLU HA 1 52 VAL H 3.900 2.900 4.900 3.441 3.334 3.496 . 0 0 "[ . 1 . 2]" 1
537 1 49 GLU H 1 49 GLU QB 2.300 2.200 2.900 2.347 2.256 2.480 . 0 0 "[ . 1 . 2]" 1
538 1 49 GLU QB 1 50 LEU H 3.400 2.800 4.200 2.846 2.732 3.411 0.068 8 0 "[ . 1 . 2]" 1
539 1 49 GLU H 1 50 LEU H 2.800 2.100 3.500 2.730 2.659 2.834 . 0 0 "[ . 1 . 2]" 1
540 1 50 LEU H 1 50 LEU HA 2.800 2.100 3.500 2.904 2.869 2.915 . 0 0 "[ . 1 . 2]" 1
541 1 50 LEU H 1 50 LEU QB 2.600 2.600 3.300 2.430 2.406 2.479 0.194 6 0 "[ . 1 . 2]" 1
542 1 50 LEU QB 1 51 GLU H . 2.900 3.400 2.867 2.849 2.876 0.051 13 0 "[ . 1 . 2]" 1
543 1 50 LEU H 1 50 LEU QD 4.400 3.400 5.500 3.346 3.282 3.374 0.118 13 0 "[ . 1 . 2]" 1
544 1 7 LEU H 1 50 LEU QD 5.300 4.000 6.600 4.431 4.280 4.568 . 0 0 "[ . 1 . 2]" 1
545 1 50 LEU H 1 50 LEU HG 2.500 . 3.100 2.652 2.586 2.704 . 0 0 "[ . 1 . 2]" 1
546 1 50 LEU HG 1 51 GLU H 5.400 4.000 6.800 4.656 4.575 4.707 . 0 0 "[ . 1 . 2]" 1
547 1 50 LEU H 1 51 GLU H 2.900 2.200 3.600 2.592 2.544 2.725 . 0 0 "[ . 1 . 2]" 1
548 1 51 GLU H 1 51 GLU HA 3.100 2.300 3.900 2.871 2.861 2.879 . 0 0 "[ . 1 . 2]" 1
549 1 51 GLU H 1 51 GLU QB 2.400 . 3.000 2.347 2.248 2.405 . 0 0 "[ . 1 . 2]" 1
550 1 51 GLU QB 1 52 VAL H 4.000 3.000 5.000 2.885 2.870 2.896 0.130 14 0 "[ . 1 . 2]" 1
551 1 51 GLU H 1 51 GLU QG 2.700 2.200 3.400 2.574 2.350 3.482 0.082 9 0 "[ . 1 . 2]" 1
552 1 52 VAL H 1 52 VAL HA 2.600 . 3.300 2.937 2.933 2.941 . 0 0 "[ . 1 . 2]" 1
553 1 52 VAL HA 1 53 GLN H 3.000 2.200 3.800 3.473 3.465 3.488 . 0 0 "[ . 1 . 2]" 1
554 1 52 VAL QG 1 53 GLN H 3.600 2.700 4.500 3.449 3.439 3.460 . 0 0 "[ . 1 . 2]" 1
555 1 52 VAL H 1 52 VAL QG 2.400 . 3.000 2.429 2.407 2.465 . 0 0 "[ . 1 . 2]" 1
556 1 51 GLU H 1 52 VAL H 2.900 2.200 3.600 2.629 2.604 2.660 . 0 0 "[ . 1 . 2]" 1
557 1 52 VAL H 1 53 GLN H 2.800 2.100 3.500 2.407 2.383 2.443 . 0 0 "[ . 1 . 2]" 1
558 1 53 GLN H 1 53 GLN QB 2.400 . 3.000 2.383 2.337 2.439 . 0 0 "[ . 1 . 2]" 1
559 1 53 GLN QB 1 54 THR H 4.400 3.300 5.500 3.228 3.214 3.242 0.086 2 0 "[ . 1 . 2]" 1
560 1 52 VAL H 1 53 GLN QG 4.000 3.000 5.000 4.069 3.892 4.242 . 0 0 "[ . 1 . 2]" 1
561 1 54 THR H 1 54 THR HA 3.400 2.600 4.200 3.001 2.999 3.003 . 0 0 "[ . 1 . 2]" 1
562 1 54 THR HA 1 55 GLY H 3.100 2.300 3.900 3.494 3.421 3.557 . 0 0 "[ . 1 . 2]" 1
563 1 3 ARG H 1 54 THR HB 3.000 2.200 3.800 3.844 3.828 3.873 0.073 17 0 "[ . 1 . 2]" 1
564 1 53 GLN H 1 54 THR HB 3.100 2.300 3.900 4.007 3.991 4.041 0.141 17 0 "[ . 1 . 2]" 1
565 1 54 THR H 1 54 THR MG 3.900 2.900 4.900 3.290 3.227 3.338 . 0 0 "[ . 1 . 2]" 1
566 1 55 GLY H 1 55 GLY QA 2.400 . 3.000 2.259 2.233 2.303 . 0 0 "[ . 1 . 2]" 1
567 1 55 GLY QA 1 56 MET H 3.300 2.500 4.100 2.439 2.251 2.910 0.249 14 0 "[ . 1 . 2]" 1
568 1 56 MET H 1 56 MET HA 3.300 2.500 4.100 2.814 2.362 2.999 0.138 14 0 "[ . 1 . 2]" 1
569 1 56 MET HA 1 57 THR H 3.400 2.600 4.200 2.693 2.430 3.110 0.170 12 0 "[ . 1 . 2]" 1
570 1 56 MET H 1 56 MET QB 2.900 2.200 3.600 2.799 2.267 3.384 . 0 0 "[ . 1 . 2]" 1
571 1 56 MET QB 1 57 THR H 4.800 3.600 6.000 3.871 3.486 4.057 0.114 15 0 "[ . 1 . 2]" 1
572 1 56 MET H 1 56 MET QG 3.900 2.900 4.900 3.615 2.847 4.426 0.053 19 0 "[ . 1 . 2]" 1
573 1 57 THR H 1 57 THR HB 3.600 2.700 4.500 2.883 2.560 3.464 0.140 2 0 "[ . 1 . 2]" 1
574 1 58 GLN H 1 58 GLN QG 4.500 3.400 5.600 4.160 3.835 4.415 . 0 0 "[ . 1 . 2]" 1
575 1 58 GLN H 1 59 ARG QB 3.800 2.900 4.700 4.329 3.677 4.759 0.059 8 0 "[ . 1 . 2]" 1
576 1 60 ARG H 1 60 ARG HA 2.900 2.200 3.600 2.835 2.337 2.987 . 0 0 "[ . 1 . 2]" 1
577 1 60 ARG HA 1 61 ARG H 3.500 2.600 4.400 3.111 2.551 3.577 0.049 2 0 "[ . 1 . 2]" 1
578 1 60 ARG H 1 60 ARG HB2 4.000 3.000 5.000 3.278 2.897 4.021 0.103 8 0 "[ . 1 . 2]" 1
579 1 61 ARG HA 1 62 GLY H 3.700 2.800 4.600 3.194 2.781 3.589 0.019 14 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 46
_Distance_constraint_stats_list.Viol_count 381
_Distance_constraint_stats_list.Viol_total 209.218
_Distance_constraint_stats_list.Viol_max 0.094
_Distance_constraint_stats_list.Viol_rms 0.0194
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0114
_Distance_constraint_stats_list.Viol_average_violations_only 0.0275
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 GLN 0.561 0.053 5 0 "[ . 1 . 2]"
1 5 GLU 0.253 0.031 14 0 "[ . 1 . 2]"
1 6 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ALA 0.712 0.053 5 0 "[ . 1 . 2]"
1 9 ALA 0.353 0.031 14 0 "[ . 1 . 2]"
1 10 ALA 1.178 0.083 12 0 "[ . 1 . 2]"
1 11 ARG 0.082 0.029 17 0 "[ . 1 . 2]"
1 12 ALA 0.227 0.045 17 0 "[ . 1 . 2]"
1 13 ALA 0.118 0.013 3 0 "[ . 1 . 2]"
1 14 LEU 1.667 0.083 12 0 "[ . 1 . 2]"
1 15 HIS 0.082 0.029 17 0 "[ . 1 . 2]"
1 16 ASP 0.076 0.028 18 0 "[ . 1 . 2]"
1 17 LEU 0.019 0.007 10 0 "[ . 1 . 2]"
1 18 MET 0.489 0.051 1 0 "[ . 1 . 2]"
1 28 LYS 0.594 0.041 12 0 "[ . 1 . 2]"
1 31 ARG 0.594 0.041 12 0 "[ . 1 . 2]"
1 40 VAL 2.840 0.094 1 0 "[ . 1 . 2]"
1 41 SER 0.897 0.046 11 0 "[ . 1 . 2]"
1 42 ASP 0.045 0.024 17 0 "[ . 1 . 2]"
1 43 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 LYS 2.933 0.094 1 0 "[ . 1 . 2]"
1 45 LYS 1.207 0.046 11 0 "[ . 1 . 2]"
1 46 TYR 1.109 0.059 13 0 "[ . 1 . 2]"
1 47 ILE 0.667 0.053 19 0 "[ . 1 . 2]"
1 48 ALA 0.986 0.056 9 0 "[ . 1 . 2]"
1 49 GLU 0.460 0.043 9 0 "[ . 1 . 2]"
1 50 LEU 1.064 0.059 13 0 "[ . 1 . 2]"
1 51 GLU 0.667 0.053 19 0 "[ . 1 . 2]"
1 52 VAL 0.892 0.056 9 0 "[ . 1 . 2]"
1 53 GLN 0.150 0.031 10 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 GLN O 1 8 ALA H 1.900 . 2.500 2.444 2.168 2.517 0.017 17 0 "[ . 1 . 2]" 2
2 1 4 GLN O 1 8 ALA N 2.800 2.800 3.400 3.397 3.144 3.453 0.053 5 0 "[ . 1 . 2]" 2
3 1 5 GLU O 1 9 ALA H 1.900 . 2.500 2.495 2.437 2.516 0.016 18 0 "[ . 1 . 2]" 2
4 1 5 GLU O 1 9 ALA N 2.800 2.800 3.400 3.397 3.326 3.431 0.031 14 0 "[ . 1 . 2]" 2
5 1 6 GLU O 1 10 ALA H 1.900 . 2.500 2.179 1.966 2.346 . 0 0 "[ . 1 . 2]" 2
6 1 6 GLU O 1 10 ALA N 2.800 2.800 3.400 3.054 2.892 3.180 . 0 0 "[ . 1 . 2]" 2
7 1 7 LEU O 1 11 ARG H 1.900 . 2.500 2.269 2.172 2.398 . 0 0 "[ . 1 . 2]" 2
8 1 7 LEU O 1 11 ARG N 2.800 2.800 3.400 3.210 3.113 3.358 . 0 0 "[ . 1 . 2]" 2
9 1 8 ALA O 1 12 ALA H 1.900 . 2.500 2.470 2.309 2.545 0.045 17 0 "[ . 1 . 2]" 2
10 1 8 ALA O 1 12 ALA N 2.800 2.800 3.400 3.362 3.222 3.440 0.040 17 0 "[ . 1 . 2]" 2
11 1 9 ALA O 1 13 ALA H 1.900 . 2.500 2.491 2.409 2.513 0.013 3 0 "[ . 1 . 2]" 2
12 1 9 ALA O 1 13 ALA N 2.800 2.800 3.400 3.353 3.251 3.407 0.007 7 0 "[ . 1 . 2]" 2
13 1 10 ALA O 1 14 LEU H 1.900 . 2.500 2.534 2.514 2.583 0.083 12 0 "[ . 1 . 2]" 2
14 1 10 ALA O 1 14 LEU N 2.800 2.800 3.400 3.425 3.402 3.473 0.073 12 0 "[ . 1 . 2]" 2
15 1 11 ARG O 1 15 HIS H 1.900 . 2.500 2.478 2.391 2.529 0.029 17 0 "[ . 1 . 2]" 2
16 1 11 ARG O 1 15 HIS N 2.800 2.800 3.400 3.345 3.254 3.402 0.002 9 0 "[ . 1 . 2]" 2
17 1 12 ALA O 1 16 ASP H 1.900 . 2.500 1.954 1.872 2.179 0.028 18 0 "[ . 1 . 2]" 2
18 1 12 ALA O 1 16 ASP N 2.800 2.800 3.400 2.905 2.825 3.133 . 0 0 "[ . 1 . 2]" 2
19 1 13 ALA O 1 17 LEU H 1.900 . 2.500 1.969 1.893 2.167 0.007 10 0 "[ . 1 . 2]" 2
20 1 13 ALA O 1 17 LEU N 2.800 2.800 3.400 2.898 2.833 3.071 . 0 0 "[ . 1 . 2]" 2
21 1 14 LEU O 1 18 MET H 1.900 . 2.500 2.523 2.481 2.551 0.051 1 0 "[ . 1 . 2]" 2
22 1 14 LEU O 1 18 MET N 2.800 2.800 3.400 3.382 3.347 3.401 0.001 6 0 "[ . 1 . 2]" 2
23 1 40 VAL O 1 44 LYS H 1.900 . 2.500 2.577 2.544 2.594 0.094 1 0 "[ . 1 . 2]" 2
24 1 40 VAL O 1 44 LYS N 2.800 2.800 3.400 3.465 3.416 3.490 0.090 20 0 "[ . 1 . 2]" 2
25 1 41 SER O 1 45 LYS H 1.900 . 2.500 2.530 2.515 2.546 0.046 11 0 "[ . 1 . 2]" 2
26 1 41 SER O 1 45 LYS N 2.800 2.800 3.400 3.409 3.351 3.435 0.035 11 0 "[ . 1 . 2]" 2
27 1 42 ASP O 1 46 TYR H 1.900 . 2.500 2.407 2.312 2.524 0.024 17 0 "[ . 1 . 2]" 2
28 1 42 ASP O 1 46 TYR N 2.800 2.800 3.400 3.334 3.228 3.412 0.012 3 0 "[ . 1 . 2]" 2
29 1 43 LEU O 1 47 ILE H 1.900 . 2.500 2.287 2.229 2.373 . 0 0 "[ . 1 . 2]" 2
30 1 43 LEU O 1 47 ILE N 2.800 2.800 3.400 3.138 3.097 3.237 . 0 0 "[ . 1 . 2]" 2
31 1 44 LYS O 1 48 ALA H 1.900 . 2.500 2.445 2.295 2.523 0.023 8 0 "[ . 1 . 2]" 2
32 1 44 LYS O 1 48 ALA N 2.800 2.800 3.400 3.299 3.154 3.405 0.005 6 0 "[ . 1 . 2]" 2
33 1 45 LYS O 1 49 GLU H 1.900 . 2.500 1.897 1.857 1.988 0.043 9 0 "[ . 1 . 2]" 2
34 1 45 LYS O 1 49 GLU N 2.800 2.800 3.400 2.861 2.825 2.952 . 0 0 "[ . 1 . 2]" 2
35 1 46 TYR O 1 50 LEU H 1.900 . 2.500 2.533 2.507 2.559 0.059 13 0 "[ . 1 . 2]" 2
36 1 46 TYR O 1 50 LEU N 2.800 2.800 3.400 3.420 3.404 3.453 0.053 11 0 "[ . 1 . 2]" 2
37 1 47 ILE O 1 51 GLU H 1.900 . 2.500 2.530 2.510 2.553 0.053 19 0 "[ . 1 . 2]" 2
38 1 47 ILE O 1 51 GLU N 2.800 2.800 3.400 3.398 3.377 3.414 0.014 6 0 "[ . 1 . 2]" 2
39 1 48 ALA O 1 52 VAL H 1.900 . 2.500 2.545 2.523 2.556 0.056 9 0 "[ . 1 . 2]" 2
40 1 48 ALA O 1 52 VAL N 2.800 2.800 3.400 3.368 3.339 3.388 . 0 0 "[ . 1 . 2]" 2
41 1 49 GLU O 1 53 GLN H 1.900 . 2.500 2.471 2.282 2.531 0.031 10 0 "[ . 1 . 2]" 2
42 1 49 GLU O 1 53 GLN N 2.800 2.800 3.400 3.208 3.038 3.275 . 0 0 "[ . 1 . 2]" 2
43 1 28 LYS O 1 31 ARG H 1.900 . 2.500 1.913 1.859 2.067 0.041 12 0 "[ . 1 . 2]" 2
44 1 28 LYS O 1 31 ARG N 2.800 2.800 3.400 2.777 2.763 2.792 0.037 7 0 "[ . 1 . 2]" 2
45 1 28 LYS H 1 31 ARG O 1.900 . 2.500 2.142 1.887 2.415 0.013 11 0 "[ . 1 . 2]" 2
46 1 28 LYS N 1 31 ARG O 2.800 2.800 3.400 3.046 2.835 3.307 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Monday, June 3, 2024 8:40:58 AM GMT (wattos1)