FMODB ID: JLY29
Calculation Name: 2AEH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2AEH
Chain ID: A
UniProt ID: Q00944
Base Structure: X-ray
Registration Date: 2023-06-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 331 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5240535.56209 |
---|---|
FMO2-HF: Nuclear repulsion | 5106643.681739 |
FMO2-HF: Total energy | -133891.880351 |
FMO2-MP2: Total energy | -134282.599497 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:33:MET)
Summations of interaction energy for
fragment #1(A:33:MET)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-0.491 | 1.991 | -0.015 | -1.353 | -1.113 | 0.004 |
Interaction energy analysis for fragmet #1(A:33:MET)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 35 | ARG | 1 | 0.776 | 0.857 | 3.868 | 0.982 | 3.262 | -0.014 | -1.306 | -0.959 | 0.004 |
4 | A | 36 | VAL | 0 | 0.009 | 0.003 | 6.603 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 37 | LEU | 0 | 0.016 | 0.019 | 8.978 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 38 | LYS | 1 | 0.897 | 0.967 | 12.685 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 39 | VAL | 0 | 0.024 | 0.013 | 15.925 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 40 | PHE | 0 | 0.015 | -0.015 | 18.534 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 41 | HIS | 0 | -0.052 | -0.013 | 21.073 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 42 | TYR | 0 | 0.035 | 0.003 | 24.291 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 43 | PHE | 0 | 0.001 | -0.006 | 23.762 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 44 | GLU | -1 | -0.765 | -0.862 | 26.873 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 45 | ASN | 0 | -0.042 | -0.030 | 24.399 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 46 | SER | 0 | 0.000 | 0.009 | 27.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 47 | SER | 0 | 0.015 | 0.006 | 27.018 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 48 | GLU | -1 | -0.785 | -0.875 | 29.300 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 49 | PRO | 0 | 0.060 | 0.030 | 28.428 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 50 | THR | 0 | 0.004 | 0.009 | 27.959 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 51 | THR | 0 | -0.081 | -0.067 | 24.548 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 52 | TRP | 0 | -0.049 | -0.002 | 23.309 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 53 | ALA | 0 | 0.056 | 0.018 | 19.821 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 54 | SER | 0 | -0.076 | -0.034 | 17.069 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 55 | ILE | 0 | 0.012 | 0.007 | 11.888 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 56 | ILE | 0 | -0.024 | -0.006 | 11.635 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 57 | ARG | 1 | 0.941 | 0.977 | 6.233 | 1.713 | 1.713 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 58 | HIS | 0 | 0.021 | 0.020 | 7.901 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 59 | GLY | 0 | 0.105 | 0.045 | 5.364 | -1.197 | -1.197 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 60 | ASP | -1 | -0.878 | -0.924 | 4.182 | -3.578 | -3.376 | -0.001 | -0.047 | -0.154 | 0.000 |
29 | A | 61 | ALA | 0 | -0.016 | 0.000 | 6.952 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 62 | THR | 0 | -0.052 | -0.018 | 9.382 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 63 | ASP | -1 | -0.778 | -0.878 | 11.330 | -0.760 | -0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 64 | VAL | 0 | 0.002 | -0.006 | 14.572 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 65 | ARG | 1 | 0.875 | 0.929 | 17.128 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 66 | GLY | 0 | 0.017 | 0.016 | 15.520 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 67 | ILE | 0 | -0.051 | -0.025 | 12.550 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 68 | ILE | 0 | -0.009 | -0.004 | 16.109 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 69 | GLN | 0 | -0.053 | -0.035 | 19.087 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 70 | LYS | 1 | 0.832 | 0.857 | 14.380 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 71 | ILE | 0 | -0.014 | -0.004 | 16.896 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 72 | VAL | 0 | -0.003 | 0.003 | 19.289 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 73 | ASP | -1 | -0.782 | -0.880 | 20.445 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 74 | CYM | -1 | -0.851 | -0.862 | 19.164 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 75 | HIS | 1 | 0.774 | 0.887 | 21.308 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 76 | LYS | 1 | 0.821 | 0.902 | 22.345 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 77 | VAL | 0 | -0.002 | 0.018 | 26.214 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 78 | LYS | 1 | 0.881 | 0.925 | 27.731 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 79 | ASN | 0 | -0.039 | -0.030 | 30.120 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 80 | VAL | 0 | 0.024 | -0.002 | 24.142 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 81 | ALA | 0 | 0.009 | 0.001 | 26.273 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 82 | CYS | 0 | -0.012 | 0.000 | 28.150 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 83 | TYR | 0 | -0.023 | -0.033 | 24.969 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 84 | GLY | 0 | 0.094 | 0.044 | 24.118 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 85 | LEU | 0 | -0.034 | -0.022 | 17.708 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 86 | ARG | 1 | 0.889 | 0.944 | 22.264 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 87 | LEU | 0 | -0.017 | 0.001 | 18.859 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 88 | SER | 0 | -0.033 | -0.034 | 22.316 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 89 | HIS | 0 | -0.011 | -0.009 | 23.573 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 90 | LEU | 0 | -0.032 | -0.031 | 23.727 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 91 | GLN | 0 | -0.071 | -0.029 | 26.632 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 92 | SER | 0 | -0.032 | -0.024 | 28.326 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 93 | GLU | -1 | -0.879 | -0.939 | 29.232 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 94 | GLU | -1 | -0.904 | -0.920 | 25.860 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 95 | VAL | 0 | -0.001 | -0.011 | 26.531 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 96 | HIS | 1 | 0.779 | 0.879 | 22.807 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 97 | TRP | 0 | 0.041 | 0.018 | 23.301 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 98 | LEU | 0 | -0.053 | -0.022 | 17.634 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 99 | HIS | 0 | 0.036 | 0.019 | 21.017 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 100 | LEU | 0 | 0.037 | 0.009 | 19.672 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 101 | ASP | -1 | -0.814 | -0.875 | 18.931 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 102 | MET | 0 | -0.029 | -0.003 | 16.655 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 103 | GLY | 0 | 0.043 | 0.018 | 12.578 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 104 | VAL | 0 | -0.011 | -0.029 | 10.923 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 105 | SER | 0 | -0.024 | -0.027 | 6.374 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 106 | ASN | 0 | 0.049 | 0.027 | 9.461 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 107 | VAL | 0 | -0.013 | -0.006 | 12.113 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 108 | ARG | 1 | 0.767 | 0.862 | 10.247 | 1.549 | 1.549 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 109 | GLU | -1 | -0.822 | -0.916 | 8.952 | -1.584 | -1.584 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 110 | LYS | 1 | 0.849 | 0.941 | 13.144 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 111 | PHE | 0 | 0.015 | -0.006 | 16.519 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 112 | GLU | -1 | -0.763 | -0.860 | 12.193 | -1.022 | -1.022 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 113 | LEU | 0 | -0.031 | -0.004 | 15.353 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 114 | ALA | 0 | -0.062 | -0.014 | 17.639 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 115 | HIS | 1 | 0.848 | 0.926 | 19.952 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 116 | PRO | 0 | 0.048 | 0.045 | 18.115 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 117 | PRO | 0 | 0.005 | -0.012 | 14.481 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 118 | GLU | -1 | -0.895 | -0.954 | 16.984 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 119 | GLU | -1 | -0.809 | -0.888 | 20.043 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 120 | TRP | 0 | -0.067 | -0.027 | 18.164 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 121 | LYS | 1 | 0.863 | 0.935 | 20.730 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 122 | TYR | 0 | 0.070 | 0.029 | 16.114 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 123 | GLU | -1 | -0.805 | -0.885 | 20.219 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 124 | LEU | 0 | 0.006 | 0.019 | 21.646 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 125 | ARG | 1 | 0.740 | 0.815 | 23.379 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 126 | ILE | 0 | -0.020 | 0.005 | 27.102 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 127 | ARG | 1 | 0.682 | 0.803 | 28.157 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 128 | TYR | 0 | -0.052 | -0.027 | 26.379 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 129 | LEU | 0 | 0.021 | 0.013 | 32.115 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 130 | PRO | 0 | 0.026 | 0.014 | 34.598 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 131 | LYS | 1 | 0.834 | 0.902 | 37.279 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 132 | GLY | 0 | 0.070 | 0.041 | 41.115 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 133 | PHE | 0 | -0.020 | -0.015 | 37.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 134 | LEU | 0 | 0.027 | 0.009 | 38.385 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 135 | ASN | 0 | 0.008 | 0.002 | 40.101 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 136 | GLN | 0 | -0.021 | -0.018 | 35.286 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 137 | PHE | 0 | 0.000 | -0.025 | 34.022 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 138 | THR | 0 | -0.005 | 0.002 | 36.521 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 139 | GLU | -1 | -0.940 | -0.961 | 37.719 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 140 | ASP | -1 | -0.799 | -0.865 | 31.511 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 141 | LYS | 1 | 0.986 | 0.989 | 33.481 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 142 | PRO | 0 | 0.004 | 0.017 | 28.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 143 | THR | 0 | 0.029 | 0.000 | 30.468 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 144 | LEU | 0 | -0.019 | 0.014 | 31.416 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 145 | ASN | 0 | -0.049 | -0.049 | 32.685 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 146 | PHE | 0 | -0.003 | 0.009 | 25.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 147 | PHE | 0 | 0.036 | 0.005 | 30.817 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 148 | TYR | 0 | -0.020 | -0.041 | 33.349 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 149 | GLN | 0 | -0.011 | 0.002 | 31.670 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 150 | GLN | 0 | -0.021 | 0.001 | 30.134 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 151 | VAL | 0 | 0.022 | 0.018 | 32.425 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 152 | LYS | 1 | 0.801 | 0.894 | 35.327 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 153 | ASN | 0 | -0.049 | -0.038 | 32.156 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 154 | ASP | -1 | -0.726 | -0.825 | 33.483 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 155 | TYR | 0 | 0.061 | 0.017 | 36.056 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 156 | MET | 0 | -0.091 | -0.054 | 37.300 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 157 | LEU | 0 | -0.083 | -0.028 | 33.096 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 158 | GLU | -1 | -0.880 | -0.899 | 35.506 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 159 | ILE | 0 | -0.015 | -0.020 | 39.412 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 160 | ALA | 0 | 0.008 | 0.013 | 42.227 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 161 | ASP | -1 | -0.831 | -0.939 | 43.214 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 162 | GLN | 0 | -0.046 | 0.007 | 45.198 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 163 | VAL | 0 | -0.016 | 0.018 | 46.605 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 164 | ASP | -1 | -0.840 | -0.919 | 48.641 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 165 | GLN | 0 | 0.047 | -0.002 | 50.781 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 166 | GLU | -1 | -0.865 | -0.936 | 51.739 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 167 | ILE | 0 | 0.042 | 0.024 | 47.654 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 168 | ALA | 0 | 0.045 | 0.020 | 46.957 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 169 | LEU | 0 | -0.068 | -0.031 | 47.120 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 170 | LYS | 1 | 0.842 | 0.913 | 48.659 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 171 | LEU | 0 | 0.023 | 0.022 | 43.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 172 | GLY | 0 | 0.059 | 0.030 | 43.701 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 173 | CYS | 0 | -0.131 | -0.077 | 44.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 174 | LEU | 0 | 0.001 | 0.013 | 44.491 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 175 | GLU | -1 | -0.683 | -0.780 | 37.549 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 176 | ILE | 0 | -0.062 | -0.025 | 41.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 177 | ARG | 1 | 0.743 | 0.863 | 43.677 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 178 | ARG | 1 | 0.773 | 0.846 | 35.417 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 179 | SER | 0 | 0.004 | 0.003 | 38.779 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 180 | TYR | 0 | -0.003 | -0.008 | 39.694 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 181 | GLY | 0 | 0.051 | 0.031 | 41.866 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 182 | GLU | -1 | -0.791 | -0.860 | 41.829 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 183 | MET | 0 | -0.076 | -0.014 | 45.297 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 184 | ARG | 1 | 0.946 | 0.955 | 47.421 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 185 | GLY | 0 | 0.094 | 0.042 | 51.036 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 186 | ASN | 0 | 0.034 | 0.016 | 52.414 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 187 | ALA | 0 | -0.025 | -0.012 | 50.394 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 188 | LEU | 0 | 0.057 | 0.024 | 48.369 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 189 | GLU | -1 | -0.815 | -0.872 | 52.408 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 190 | LYS | 1 | 0.866 | 0.942 | 53.339 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 191 | LYS | 1 | 0.874 | 0.910 | 53.900 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 192 | SER | 0 | 0.077 | 0.026 | 52.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 193 | ASN | 0 | -0.044 | -0.023 | 49.620 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 194 | TYR | 0 | 0.096 | 0.044 | 48.478 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 195 | GLU | -1 | -0.828 | -0.888 | 48.753 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 196 | VAL | 0 | 0.062 | 0.043 | 44.163 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 197 | LEU | 0 | -0.002 | -0.004 | 43.627 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 198 | GLU | -1 | -0.891 | -0.937 | 44.966 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 199 | LYS | 1 | 0.794 | 0.879 | 46.084 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 200 | ASP | -1 | -0.855 | -0.918 | 42.239 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 201 | VAL | 0 | -0.047 | -0.024 | 39.263 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 202 | GLY | 0 | 0.058 | 0.047 | 40.107 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 203 | LEU | 0 | 0.006 | -0.012 | 41.702 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 204 | ARG | 1 | 0.934 | 0.976 | 40.241 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 205 | ARG | 1 | 0.831 | 0.887 | 34.477 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 206 | PHE | 0 | -0.034 | -0.015 | 39.151 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 207 | PHE | 0 | -0.013 | -0.004 | 41.945 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 208 | PRO | 0 | 0.048 | 0.029 | 43.214 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 209 | LYS | 1 | 0.861 | 0.914 | 42.953 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 210 | SER | 0 | 0.040 | 0.017 | 45.683 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 211 | LEU | 0 | -0.019 | 0.014 | 48.039 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 212 | LEU | 0 | -0.053 | -0.041 | 45.170 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 213 | ASP | -1 | -0.887 | -0.941 | 48.210 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 214 | SER | 0 | -0.050 | -0.023 | 51.078 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 215 | VAL | 0 | -0.034 | -0.019 | 52.667 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 216 | LYS | 1 | 0.944 | 0.973 | 54.816 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 217 | ALA | 0 | 0.093 | 0.033 | 53.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 218 | LYS | 1 | 0.925 | 0.952 | 54.699 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 219 | THR | 0 | 0.003 | -0.005 | 57.651 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 220 | LEU | 0 | 0.048 | 0.037 | 49.796 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 221 | ARG | 1 | 0.840 | 0.928 | 53.240 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 222 | LYS | 1 | 0.970 | 0.978 | 54.264 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 223 | LEU | 0 | 0.015 | 0.033 | 54.527 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 224 | ILE | 0 | 0.050 | 0.036 | 48.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 225 | GLN | 0 | -0.081 | -0.053 | 52.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 226 | GLN | 0 | -0.064 | -0.047 | 54.505 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 227 | THR | 0 | 0.017 | -0.003 | 51.181 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 228 | PHE | 0 | 0.000 | -0.012 | 47.137 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 229 | ARG | 1 | 0.837 | 0.888 | 51.675 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 230 | GLN | 0 | -0.023 | -0.008 | 53.182 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 231 | PHE | 0 | 0.048 | 0.016 | 49.194 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 232 | ALA | 0 | -0.026 | 0.008 | 50.074 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 233 | ASN | 0 | -0.013 | -0.018 | 51.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 234 | LEU | 0 | -0.017 | 0.019 | 47.273 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 235 | ASN | 0 | 0.013 | -0.014 | 43.732 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 236 | ARG | 1 | 0.771 | 0.851 | 38.921 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 237 | GLU | -1 | -0.794 | -0.888 | 40.475 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 238 | GLU | -1 | -0.806 | -0.890 | 42.045 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 239 | SER | 0 | -0.053 | -0.041 | 42.959 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 240 | ILE | 0 | -0.005 | 0.004 | 37.656 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 241 | LEU | 0 | 0.011 | 0.004 | 41.457 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 242 | LYS | 1 | 0.806 | 0.885 | 43.754 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 243 | PHE | 0 | -0.005 | -0.001 | 40.073 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 244 | PHE | 0 | 0.041 | 0.003 | 37.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 245 | GLU | -1 | -0.820 | -0.880 | 43.197 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 246 | ILE | 0 | -0.002 | -0.008 | 46.956 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 247 | LEU | 0 | -0.002 | 0.012 | 40.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 248 | SER | 0 | -0.006 | -0.004 | 44.981 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 249 | PRO | 0 | -0.056 | -0.022 | 45.896 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 250 | VAL | 0 | -0.062 | -0.031 | 46.394 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 251 | TYR | 0 | -0.055 | -0.061 | 37.559 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 252 | ARG | 1 | 0.790 | 0.866 | 42.183 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 253 | PHE | 0 | 0.028 | 0.019 | 38.045 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 254 | ASP | -1 | -0.766 | -0.872 | 37.868 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 255 | LYS | 1 | 0.764 | 0.858 | 38.038 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 256 | GLU | -1 | -0.775 | -0.835 | 32.341 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 257 | CYS | 0 | -0.022 | -0.018 | 37.075 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 258 | PHE | 0 | 0.017 | -0.001 | 33.363 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 259 | LYS | 1 | 0.887 | 0.970 | 38.569 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 260 | CYS | 0 | -0.095 | -0.050 | 38.723 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 261 | ALA | 0 | 0.028 | 0.022 | 40.658 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 262 | LEU | 0 | 0.021 | 0.014 | 41.370 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 263 | GLY | 0 | 0.023 | 0.009 | 42.973 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 264 | SER | 0 | -0.038 | -0.047 | 42.963 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 265 | SER | 0 | -0.020 | -0.015 | 44.423 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 266 | TRP | 0 | -0.020 | -0.013 | 47.563 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 267 | ILE | 0 | -0.031 | -0.002 | 43.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 268 | ILE | 0 | 0.021 | 0.014 | 46.570 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 269 | SER | 0 | -0.021 | -0.027 | 45.186 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 270 | VAL | 0 | -0.009 | -0.001 | 43.370 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 271 | GLU | -1 | -0.853 | -0.946 | 42.216 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 272 | LEU | 0 | 0.018 | 0.008 | 38.977 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 273 | ALA | 0 | 0.008 | -0.006 | 40.551 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 274 | ILE | 0 | -0.024 | -0.013 | 35.743 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 275 | GLY | 0 | 0.055 | 0.020 | 37.598 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 276 | PRO | 0 | -0.021 | 0.010 | 37.714 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 277 | GLU | -1 | -0.864 | -0.942 | 39.855 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 278 | GLU | -1 | -0.830 | -0.905 | 42.374 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 279 | GLY | 0 | 0.033 | 0.042 | 40.411 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 280 | ILE | 0 | -0.019 | -0.012 | 37.236 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 281 | SER | 0 | 0.050 | 0.002 | 40.966 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 282 | TYR | 0 | -0.020 | -0.015 | 42.950 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 283 | LEU | 0 | -0.015 | -0.004 | 44.553 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 284 | THR | 0 | -0.022 | -0.027 | 47.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 285 | ASP | -1 | -0.845 | -0.902 | 51.301 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 286 | LYS | 1 | 0.882 | 0.921 | 50.717 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 287 | GLY | 0 | -0.035 | -0.030 | 51.044 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 288 | ALA | 0 | 0.017 | 0.042 | 52.648 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 289 | ASN | 0 | -0.014 | -0.016 | 50.288 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 290 | PRO | 0 | -0.016 | -0.008 | 45.749 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 291 | THR | 0 | -0.018 | 0.004 | 48.007 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 292 | HIS | 0 | -0.045 | -0.036 | 44.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 293 | LEU | 0 | -0.058 | -0.023 | 43.455 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 294 | ALA | 0 | 0.006 | 0.005 | 41.466 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 295 | ASP | -1 | -0.818 | -0.891 | 41.172 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 296 | PHE | 0 | 0.012 | -0.021 | 35.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 297 | ASN | 0 | -0.021 | -0.011 | 36.874 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 298 | GLN | 0 | 0.001 | 0.008 | 39.014 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 299 | VAL | 0 | -0.029 | -0.009 | 34.581 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 300 | GLN | 0 | -0.016 | -0.007 | 35.769 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 301 | THR | 0 | -0.035 | -0.029 | 32.429 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 302 | ILE | 0 | 0.024 | 0.021 | 30.329 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 303 | GLN | 0 | 0.019 | 0.012 | 30.250 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 304 | TYR | 0 | 0.002 | -0.009 | 24.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 305 | SER | 0 | -0.013 | -0.010 | 29.377 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 306 | ASN | 0 | 0.008 | -0.011 | 29.072 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 307 | SER | 0 | 0.029 | 0.025 | 31.873 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 308 | GLU | -1 | -0.840 | -0.906 | 34.908 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 309 | ASP | -1 | -0.896 | -0.960 | 36.536 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 310 | LYS | 1 | 0.846 | 0.932 | 37.008 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 311 | ASP | -1 | -0.759 | -0.861 | 37.351 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 312 | ARG | 1 | 0.859 | 0.919 | 34.174 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 313 | LYS | 1 | 0.834 | 0.898 | 34.416 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 314 | GLY | 0 | -0.030 | -0.005 | 32.731 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 315 | MET | 0 | -0.014 | 0.026 | 33.262 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 316 | LEU | 0 | -0.006 | -0.020 | 31.775 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 317 | GLN | 0 | -0.046 | -0.027 | 34.115 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 318 | LEU | 0 | 0.007 | 0.003 | 34.527 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 319 | LYS | 1 | 0.878 | 0.956 | 34.461 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 320 | ILE | 0 | 0.043 | 0.010 | 37.949 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 321 | ALA | 0 | 0.011 | 0.003 | 40.668 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 322 | GLY | 0 | 0.017 | 0.003 | 42.797 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 323 | ALA | 0 | -0.017 | 0.002 | 43.909 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 324 | PRO | 0 | -0.035 | -0.019 | 45.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 325 | GLU | -1 | -0.864 | -0.909 | 44.388 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 326 | PRO | 0 | -0.047 | -0.028 | 39.365 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 327 | LEU | 0 | 0.063 | 0.050 | 40.363 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 328 | THR | 0 | -0.006 | -0.006 | 38.737 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 329 | VAL | 0 | 0.013 | 0.002 | 37.139 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 330 | THR | 0 | 0.023 | -0.002 | 37.514 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 331 | ALA | 0 | 0.029 | 0.006 | 34.863 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 332 | PRO | 0 | 0.030 | -0.001 | 36.086 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 333 | SER | 0 | -0.002 | 0.003 | 31.454 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 334 | LEU | 0 | 0.089 | 0.046 | 26.245 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 335 | THR | 0 | -0.006 | -0.016 | 26.261 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 336 | ILE | 0 | -0.032 | -0.008 | 28.400 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 337 | ALA | 0 | 0.069 | 0.036 | 30.529 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 338 | GLU | -1 | -0.828 | -0.903 | 23.462 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 339 | ASN | 0 | 0.038 | 0.005 | 27.222 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 340 | MET | 0 | 0.010 | 0.016 | 28.661 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 341 | ALA | 0 | 0.017 | 0.009 | 28.003 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 342 | ASP | -1 | -0.836 | -0.900 | 24.832 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 343 | LEU | 0 | -0.009 | 0.007 | 27.386 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 344 | ILE | 0 | 0.038 | 0.015 | 30.665 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 345 | ASP | -1 | -0.713 | -0.811 | 26.432 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 346 | GLY | 0 | 0.046 | 0.024 | 28.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 347 | TYR | 0 | -0.017 | -0.019 | 28.996 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 348 | CYS | 0 | -0.050 | -0.018 | 31.714 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 349 | ARG | 1 | 0.731 | 0.834 | 22.940 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 350 | LEU | 0 | -0.028 | -0.009 | 30.287 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 351 | VAL | 0 | -0.067 | -0.028 | 32.225 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 352 | ASN | 0 | -0.061 | -0.033 | 33.105 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 353 | GLY | 0 | 0.020 | 0.016 | 32.071 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 354 | ALA | 0 | -0.032 | -0.009 | 29.830 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 355 | THR | 0 | 0.041 | 0.010 | 24.241 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 356 | GLN | 0 | -0.029 | -0.010 | 24.481 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 357 | SER | 0 | -0.030 | -0.026 | 24.188 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 358 | PHE | 0 | 0.037 | 0.002 | 26.170 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 359 | ILE | 0 | -0.059 | -0.025 | 25.477 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 360 | ILE | 0 | -0.011 | -0.007 | 26.462 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 361 | ARG | 1 | 0.841 | 0.887 | 21.881 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 362 | PRO | 0 | 0.006 | -0.001 | 23.509 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 363 | GLN | 0 | -0.031 | -0.003 | 21.804 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |