FMODB ID: 53KYZ
Calculation Name: 4U7U-J-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4U7U
Chain ID: J
UniProt ID: Q46898
Base Structure: X-ray
Registration Date: 2023-06-20
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 | OptHSide |
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 | 353 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5137628.568695 |
---|---|
FMO2-HF: Nuclear repulsion | 4999273.196103 |
FMO2-HF: Total energy | -138355.372592 |
FMO2-MP2: Total energy | -138753.462607 |
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(J:1:MET)
Summations of interaction energy for
fragment #1(J:1: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. |
-6.786 | -1.765 | 4.673 | -3.183 | -6.511 | 0.004 |
Interaction energy analysis for fragmet #1(J:1: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 | J | 3 | ASN | 0 | -0.004 | -0.013 | 3.805 | -0.337 | 2.154 | -0.024 | -1.250 | -1.217 | 0.007 |
4 | J | 4 | PHE | 0 | 0.002 | -0.001 | 5.989 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | J | 5 | ILE | 0 | 0.007 | 0.017 | 8.069 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | J | 6 | ASN | 0 | -0.022 | -0.007 | 9.961 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | J | 7 | ILE | 0 | 0.010 | -0.002 | 13.146 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | J | 8 | HIS | 0 | 0.007 | 0.011 | 14.800 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | J | 9 | VAL | 0 | 0.005 | -0.007 | 19.021 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | J | 10 | LEU | 0 | -0.021 | 0.001 | 22.150 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | J | 11 | ILE | 0 | 0.004 | -0.003 | 25.524 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | J | 12 | SER | 0 | 0.019 | 0.018 | 28.258 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | J | 13 | HIS | 0 | -0.081 | -0.040 | 31.235 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | J | 14 | SER | 0 | 0.046 | 0.020 | 34.565 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | J | 15 | PRO | 0 | 0.012 | -0.004 | 38.190 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | J | 16 | SER | 0 | -0.001 | -0.007 | 37.698 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | J | 17 | CYS | 0 | 0.024 | 0.004 | 39.116 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | J | 18 | LEU | 0 | 0.009 | 0.025 | 32.973 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | J | 19 | ASN | 0 | -0.032 | -0.047 | 34.290 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | J | 20 | ARG | 1 | 0.943 | 0.971 | 36.605 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | J | 21 | ASP | -1 | -0.839 | -0.917 | 39.288 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | J | 22 | ASP | -1 | -0.936 | -0.965 | 40.991 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | J | 23 | MET | 0 | 0.000 | -0.002 | 44.094 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | J | 24 | ASN | 0 | -0.071 | -0.027 | 44.124 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | J | 25 | MET | 0 | 0.046 | 0.029 | 43.694 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | J | 26 | GLN | 0 | 0.008 | 0.018 | 37.366 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | J | 27 | LYS | 1 | 0.850 | 0.935 | 35.163 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | J | 28 | ASP | -1 | -0.767 | -0.869 | 36.952 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | J | 29 | ALA | 0 | 0.000 | 0.000 | 33.293 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | J | 30 | ILE | 0 | 0.017 | 0.021 | 35.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | J | 31 | PHE | 0 | 0.045 | 0.023 | 27.319 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | J | 32 | GLY | 0 | 0.071 | 0.041 | 32.652 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | J | 33 | GLY | 0 | -0.058 | -0.022 | 33.740 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | J | 34 | LYS | 1 | 0.865 | 0.931 | 36.127 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | J | 35 | ARG | 1 | 0.843 | 0.900 | 36.162 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | J | 36 | ARG | 1 | 0.753 | 0.866 | 31.181 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | J | 37 | VAL | 0 | 0.049 | 0.042 | 35.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | J | 38 | ARG | 1 | 0.811 | 0.883 | 31.276 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | J | 39 | ILE | 0 | -0.020 | -0.005 | 30.292 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | J | 40 | SER | 0 | -0.071 | -0.042 | 29.741 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | J | 41 | SER | 0 | 0.017 | -0.013 | 25.119 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | J | 42 | GLN | 0 | 0.056 | 0.010 | 27.133 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | J | 43 | SER | 0 | -0.043 | -0.013 | 29.203 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | J | 44 | LEU | 0 | 0.065 | 0.028 | 24.911 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | J | 45 | LYS | 1 | 0.925 | 0.972 | 21.930 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | J | 46 | ARG | 1 | 0.910 | 0.953 | 25.920 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | J | 47 | ALA | 0 | -0.033 | -0.015 | 28.341 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | J | 48 | MET | 0 | 0.029 | 0.025 | 22.110 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | J | 49 | ARG | 1 | 0.794 | 0.879 | 25.028 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | J | 50 | LYS | 1 | 0.866 | 0.927 | 26.163 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | J | 51 | SER | 0 | 0.010 | 0.024 | 26.413 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | J | 52 | GLY | 0 | 0.043 | 0.004 | 28.756 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | J | 53 | TYR | 0 | 0.010 | -0.019 | 20.887 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | J | 54 | TYR | 0 | 0.064 | -0.007 | 21.731 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | J | 55 | ALA | 0 | -0.033 | -0.018 | 24.512 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | J | 56 | GLN | 0 | -0.003 | 0.003 | 25.652 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | J | 57 | ASN | 0 | -0.051 | -0.030 | 21.108 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | J | 58 | ILE | 0 | -0.041 | -0.009 | 18.748 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | J | 59 | GLY | 0 | -0.041 | -0.022 | 21.952 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | J | 60 | GLU | -1 | -0.880 | -0.918 | 24.670 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | J | 61 | SER | 0 | 0.008 | 0.019 | 19.247 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | J | 62 | SER | 0 | 0.046 | 0.010 | 19.393 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | J | 63 | LEU | 0 | -0.029 | -0.016 | 15.204 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | J | 64 | ARG | 1 | 0.786 | 0.892 | 19.838 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | J | 65 | THR | 0 | 0.000 | 0.020 | 22.762 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | J | 66 | ILE | 0 | 0.007 | 0.005 | 22.091 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | J | 67 | HIS | 0 | 0.007 | 0.005 | 23.811 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | J | 68 | LEU | 0 | 0.058 | 0.012 | 25.802 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | J | 69 | ALA | 0 | 0.010 | 0.016 | 28.095 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | J | 70 | GLN | 0 | -0.008 | -0.022 | 23.527 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | J | 71 | LEU | 0 | 0.029 | 0.014 | 21.628 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | J | 72 | ARG | 1 | 0.927 | 0.969 | 25.205 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | J | 73 | ASP | -1 | -0.824 | -0.914 | 25.851 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | J | 74 | VAL | 0 | 0.040 | 0.025 | 20.841 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | J | 75 | LEU | 0 | 0.018 | 0.003 | 24.152 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | J | 76 | ARG | 1 | 0.806 | 0.889 | 26.430 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | J | 77 | GLN | 0 | -0.017 | -0.020 | 26.704 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | J | 78 | LYS | 1 | 0.916 | 0.977 | 19.738 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | J | 79 | LEU | 0 | -0.009 | -0.007 | 26.017 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | J | 80 | GLY | 0 | 0.036 | 0.028 | 29.582 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | J | 81 | GLU | -1 | -0.872 | -0.917 | 28.573 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | J | 82 | ARG | 1 | 0.759 | 0.857 | 28.029 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | J | 83 | PHE | 0 | -0.004 | 0.000 | 32.513 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | J | 84 | ASP | -1 | -0.777 | -0.885 | 35.002 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | J | 85 | GLN | 0 | 0.031 | -0.018 | 33.404 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | J | 86 | LYS | 1 | 0.838 | 0.940 | 35.937 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | J | 87 | ILE | 0 | -0.017 | 0.013 | 35.859 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | J | 88 | ILE | 0 | 0.009 | 0.009 | 31.460 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | J | 89 | ASP | -1 | -0.828 | -0.914 | 33.880 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | J | 90 | LYS | 1 | 0.830 | 0.927 | 35.651 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | J | 91 | THR | 0 | 0.028 | -0.010 | 34.612 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | J | 92 | LEU | 0 | 0.016 | 0.001 | 29.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | J | 93 | ALA | 0 | 0.007 | 0.030 | 33.775 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | J | 94 | LEU | 0 | -0.035 | -0.004 | 36.671 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | J | 95 | LEU | 0 | -0.033 | -0.012 | 32.139 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | J | 96 | SER | 0 | -0.070 | -0.045 | 32.849 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | J | 97 | GLY | 0 | -0.039 | -0.008 | 34.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | J | 107 | SER | 0 | -0.031 | -0.034 | 22.875 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | J | 108 | ALA | 0 | -0.015 | 0.002 | 20.015 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | J | 109 | ASP | -1 | -0.924 | -0.962 | 16.816 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | J | 110 | ALA | 0 | -0.013 | 0.003 | 16.032 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | J | 111 | VAL | 0 | -0.022 | -0.029 | 18.006 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | J | 112 | THR | 0 | 0.000 | 0.014 | 18.702 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | J | 113 | PRO | 0 | 0.076 | 0.032 | 18.219 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | J | 114 | TRP | 0 | 0.085 | 0.034 | 21.240 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | J | 115 | VAL | 0 | -0.025 | -0.006 | 23.144 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | J | 116 | VAL | 0 | 0.003 | -0.005 | 22.865 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | J | 117 | GLY | 0 | 0.027 | 0.018 | 25.346 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | J | 118 | GLU | -1 | -0.746 | -0.849 | 27.239 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | J | 119 | ILE | 0 | -0.031 | -0.015 | 28.014 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | J | 120 | ALA | 0 | 0.005 | 0.006 | 29.523 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | J | 121 | TRP | 0 | 0.056 | 0.031 | 31.243 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | J | 122 | PHE | 0 | 0.024 | -0.010 | 32.737 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | J | 123 | CYS | 0 | -0.056 | -0.023 | 33.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | J | 124 | GLU | -1 | -0.895 | -0.943 | 35.421 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | J | 125 | GLN | 0 | -0.056 | -0.033 | 37.260 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | J | 126 | VAL | 0 | -0.046 | -0.021 | 38.481 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | J | 127 | ALA | 0 | 0.007 | 0.003 | 39.683 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | J | 128 | LYS | 1 | 0.834 | 0.919 | 41.376 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | J | 129 | ALA | 0 | 0.002 | 0.005 | 43.316 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | J | 130 | GLU | -1 | -0.839 | -0.922 | 43.316 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | J | 131 | ALA | 0 | -0.035 | -0.008 | 45.744 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | J | 132 | ASP | -1 | -0.887 | -0.945 | 47.616 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | J | 133 | ASN | 0 | -0.076 | -0.043 | 49.406 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | J | 134 | LEU | 0 | -0.017 | 0.009 | 46.747 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | J | 135 | ASP | -1 | -0.800 | -0.907 | 48.537 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | J | 136 | ASP | -1 | -0.745 | -0.877 | 45.089 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | J | 137 | LYS | 1 | 0.823 | 0.906 | 46.179 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | J | 138 | LYS | 1 | 0.885 | 0.925 | 47.871 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | J | 139 | LEU | 0 | 0.065 | 0.044 | 42.196 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | J | 140 | LEU | 0 | 0.031 | 0.002 | 41.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | J | 141 | LYS | 1 | 0.871 | 0.946 | 44.186 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | J | 142 | VAL | 0 | -0.076 | -0.042 | 44.015 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | J | 143 | LEU | 0 | 0.041 | 0.035 | 39.146 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | J | 144 | LYS | 1 | 0.851 | 0.917 | 40.326 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | J | 145 | GLU | -1 | -0.829 | -0.913 | 40.059 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | J | 146 | ASP | -1 | -0.827 | -0.914 | 36.415 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | J | 147 | ILE | 0 | 0.001 | 0.004 | 35.381 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | J | 148 | ALA | 0 | -0.038 | -0.022 | 35.483 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | J | 149 | ALA | 0 | 0.034 | 0.016 | 33.972 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | J | 150 | ILE | 0 | 0.002 | 0.015 | 29.394 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | J | 151 | ARG | 1 | 0.871 | 0.918 | 30.605 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | J | 152 | VAL | 0 | -0.030 | -0.003 | 31.090 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | J | 153 | ASN | 0 | -0.048 | -0.047 | 27.579 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | J | 154 | LEU | 0 | -0.020 | -0.004 | 26.134 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | J | 155 | GLN | 0 | -0.032 | -0.020 | 26.569 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | J | 156 | GLN | 0 | -0.052 | -0.022 | 25.532 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | J | 157 | GLY | 0 | 0.049 | 0.010 | 21.999 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | J | 158 | VAL | 0 | 0.043 | 0.005 | 17.561 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | J | 159 | ASP | -1 | -0.782 | -0.835 | 19.624 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | J | 160 | ILE | 0 | -0.026 | -0.012 | 21.650 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | J | 161 | ALA | 0 | 0.005 | 0.018 | 16.855 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | J | 162 | LEU | 0 | 0.015 | 0.010 | 16.281 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | J | 163 | SER | 0 | -0.042 | -0.052 | 18.227 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | J | 164 | GLY | 0 | 0.105 | 0.065 | 21.507 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | J | 165 | ARG | 1 | 0.900 | 0.969 | 22.818 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | J | 166 | MET | 0 | -0.009 | -0.013 | 26.191 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | J | 167 | ALA | 0 | -0.009 | -0.014 | 29.180 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | J | 168 | THR | 0 | -0.034 | -0.019 | 31.845 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | J | 169 | SER | 0 | -0.009 | -0.009 | 29.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | J | 170 | GLY | 0 | 0.047 | 0.019 | 31.882 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | J | 171 | MET | 0 | -0.070 | -0.015 | 26.090 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | J | 172 | MET | 0 | -0.015 | -0.006 | 31.031 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | J | 173 | THR | 0 | -0.073 | -0.059 | 28.504 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | J | 174 | GLU | -1 | -0.814 | -0.894 | 27.070 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | J | 175 | LEU | 0 | -0.005 | -0.011 | 22.936 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | J | 176 | GLY | 0 | 0.079 | 0.037 | 24.174 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | J | 177 | LYS | 1 | 0.743 | 0.852 | 25.846 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | J | 178 | VAL | 0 | -0.013 | -0.004 | 20.704 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | J | 179 | ASP | -1 | -0.877 | -0.931 | 19.718 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | J | 180 | GLY | 0 | -0.061 | -0.038 | 19.569 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | J | 181 | ALA | 0 | 0.033 | 0.027 | 14.133 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | J | 182 | MET | 0 | -0.063 | -0.016 | 15.154 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | J | 183 | SER | 0 | -0.014 | 0.004 | 17.110 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | J | 184 | ILE | 0 | -0.013 | -0.025 | 19.029 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | J | 185 | ALA | 0 | 0.026 | 0.043 | 21.784 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | J | 186 | HIS | 0 | 0.005 | -0.015 | 23.717 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | J | 187 | ALA | 0 | 0.017 | 0.027 | 26.478 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | J | 188 | ILE | 0 | 0.027 | 0.004 | 27.794 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | J | 189 | THR | 0 | 0.032 | 0.014 | 29.325 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | J | 190 | THR | 0 | -0.031 | -0.035 | 28.045 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | J | 191 | HIS | 0 | 0.023 | 0.011 | 30.649 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | J | 192 | GLN | 0 | 0.040 | 0.019 | 34.353 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | J | 193 | VAL | 0 | -0.038 | -0.021 | 36.822 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | J | 194 | ASP | -1 | -0.915 | -0.944 | 39.330 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | J | 195 | SER | 0 | -0.076 | -0.057 | 42.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | J | 196 | ASP | -1 | -0.904 | -0.928 | 43.739 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | J | 197 | ILE | 0 | -0.031 | -0.045 | 46.098 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | J | 198 | ASP | -1 | -0.895 | -0.925 | 48.243 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | J | 199 | TRP | 0 | -0.009 | -0.012 | 50.146 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | J | 200 | PHE | 0 | 0.007 | 0.009 | 50.576 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | J | 201 | THR | 0 | 0.008 | -0.014 | 54.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | J | 202 | ALA | 0 | -0.015 | -0.018 | 56.762 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | J | 203 | VAL | 0 | -0.006 | 0.006 | 58.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | J | 204 | ASP | -1 | -0.830 | -0.914 | 61.403 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | J | 205 | ASP | -1 | -0.919 | -0.960 | 62.519 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | J | 206 | LEU | 0 | -0.085 | -0.041 | 65.310 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | J | 207 | GLN | 0 | -0.073 | -0.043 | 67.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | J | 208 | GLU | -1 | -0.894 | -0.941 | 65.982 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | J | 209 | GLN | 0 | -0.084 | -0.046 | 67.748 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | J | 210 | GLY | 0 | 0.048 | 0.034 | 66.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | J | 211 | SER | 0 | -0.082 | -0.046 | 66.683 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | J | 212 | ALA | 0 | -0.020 | 0.001 | 62.762 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | J | 213 | HIS | 0 | 0.013 | -0.001 | 58.273 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | J | 214 | LEU | 0 | -0.013 | -0.010 | 57.401 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | J | 215 | GLY | 0 | -0.029 | -0.001 | 54.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | J | 216 | THR | 0 | 0.006 | 0.004 | 51.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | J | 217 | GLN | 0 | -0.060 | -0.022 | 44.607 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | J | 218 | GLU | -1 | -0.773 | -0.865 | 43.230 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | J | 219 | PHE | 0 | -0.023 | -0.016 | 42.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | J | 220 | SER | 0 | 0.066 | 0.017 | 39.452 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | J | 221 | SER | 0 | -0.009 | 0.002 | 38.017 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | J | 222 | GLY | 0 | 0.001 | -0.010 | 35.291 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | J | 223 | VAL | 0 | -0.006 | 0.001 | 29.498 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | J | 224 | PHE | 0 | -0.001 | -0.003 | 28.871 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | J | 225 | TYR | 0 | -0.001 | 0.002 | 19.727 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | J | 226 | ARG | 1 | 0.786 | 0.874 | 23.254 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | J | 227 | TYR | 0 | 0.000 | -0.004 | 15.610 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | J | 228 | ALA | 0 | 0.000 | -0.006 | 18.025 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | J | 229 | ASN | 0 | -0.041 | -0.016 | 13.778 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | J | 230 | ILE | 0 | 0.030 | 0.008 | 11.685 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | J | 231 | ASN | 0 | 0.045 | 0.030 | 10.812 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | J | 232 | LEU | 0 | 0.033 | 0.015 | 5.684 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | J | 233 | ALA | 0 | 0.051 | 0.034 | 7.488 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | J | 234 | GLN | 0 | 0.021 | 0.020 | 8.765 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | J | 235 | LEU | 0 | 0.004 | -0.001 | 11.299 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | J | 236 | GLN | 0 | -0.041 | -0.038 | 6.725 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | J | 237 | GLU | -1 | -0.930 | -0.953 | 11.609 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | J | 238 | ASN | 0 | -0.103 | -0.075 | 13.633 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | J | 239 | LEU | 0 | -0.023 | -0.019 | 13.977 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | J | 240 | GLY | 0 | -0.041 | -0.009 | 16.563 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | J | 241 | GLY | 0 | -0.020 | -0.006 | 12.613 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | J | 242 | ALA | 0 | -0.034 | 0.005 | 11.989 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | J | 243 | SER | 0 | 0.016 | -0.026 | 7.947 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | J | 244 | ARG | 1 | 0.879 | 0.917 | 2.444 | -2.685 | -1.254 | 4.672 | -1.448 | -4.655 | -0.001 |
236 | J | 245 | GLU | -1 | -0.818 | -0.893 | 5.589 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | J | 246 | GLN | 0 | 0.030 | 0.018 | 8.086 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | J | 247 | ALA | 0 | 0.010 | 0.009 | 8.591 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | J | 248 | LEU | 0 | -0.003 | 0.006 | 5.586 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | J | 249 | GLU | -1 | -0.788 | -0.852 | 9.873 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | J | 250 | ILE | 0 | -0.019 | -0.016 | 13.131 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | J | 251 | ALA | 0 | 0.009 | -0.004 | 11.341 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | J | 252 | THR | 0 | -0.003 | -0.007 | 13.153 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | J | 253 | HIS | 0 | 0.020 | 0.027 | 15.142 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | J | 254 | VAL | 0 | -0.008 | -0.009 | 16.161 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | J | 255 | VAL | 0 | -0.021 | -0.011 | 14.478 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | J | 256 | HIS | 0 | 0.055 | 0.036 | 17.639 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | J | 257 | MET | 0 | -0.016 | 0.004 | 20.518 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | J | 258 | LEU | 0 | -0.011 | 0.006 | 19.350 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | J | 259 | ALA | 0 | -0.005 | 0.002 | 21.544 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | J | 260 | THR | 0 | -0.027 | -0.033 | 23.288 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | J | 261 | GLU | -1 | -0.920 | -0.932 | 25.359 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | J | 262 | VAL | 0 | -0.004 | 0.005 | 27.530 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | J | 263 | PRO | 0 | -0.041 | -0.023 | 29.926 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | J | 264 | GLY | 0 | 0.056 | 0.022 | 32.407 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | J | 265 | ALA | 0 | -0.065 | -0.033 | 35.726 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | J | 266 | LYS | 1 | 0.923 | 0.932 | 38.183 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | J | 267 | GLN | 0 | 0.087 | 0.070 | 35.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | J | 268 | ARG | 1 | 0.892 | 0.941 | 39.677 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | J | 269 | THR | 0 | 0.001 | -0.011 | 42.727 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | J | 270 | TYR | 0 | -0.058 | -0.027 | 41.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | J | 271 | ALA | 0 | -0.030 | 0.001 | 39.377 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | J | 272 | ALA | 0 | 0.031 | 0.025 | 36.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | J | 273 | PHE | 0 | -0.048 | -0.039 | 34.371 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | J | 274 | ASN | 0 | 0.037 | 0.017 | 32.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | J | 275 | PRO | 0 | 0.042 | 0.026 | 28.383 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | J | 276 | ALA | 0 | -0.009 | -0.016 | 24.842 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | J | 277 | ASP | -1 | -0.858 | -0.936 | 26.832 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | J | 278 | MET | 0 | -0.069 | -0.015 | 20.610 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | J | 279 | VAL | 0 | 0.005 | -0.001 | 18.290 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | J | 280 | MET | 0 | -0.004 | 0.011 | 14.431 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | J | 281 | VAL | 0 | -0.022 | -0.005 | 11.226 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | J | 282 | ASN | 0 | 0.055 | 0.005 | 10.344 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | J | 283 | PHE | 0 | 0.000 | 0.007 | 5.473 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | J | 284 | SER | 0 | -0.014 | -0.025 | 7.730 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | J | 285 | ASP | -1 | -0.750 | -0.876 | 6.119 | -4.542 | -4.542 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | J | 286 | MET | 0 | -0.017 | 0.004 | 8.770 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | J | 287 | PRO | 0 | -0.050 | -0.005 | 12.359 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | J | 288 | LEU | 0 | 0.045 | 0.010 | 13.854 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | J | 289 | SER | 0 | -0.015 | 0.000 | 16.413 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | J | 290 | MET | 0 | -0.005 | -0.008 | 16.849 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | J | 291 | ALA | 0 | 0.063 | 0.027 | 20.665 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | J | 292 | ASN | 0 | -0.060 | -0.041 | 23.574 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | J | 293 | ALA | 0 | -0.019 | -0.001 | 23.536 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | J | 294 | PHE | 0 | -0.033 | -0.022 | 24.460 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | J | 295 | GLU | -1 | -0.870 | -0.911 | 28.155 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | J | 296 | LYS | 1 | 0.922 | 0.955 | 29.876 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | J | 297 | ALA | 0 | -0.030 | -0.010 | 31.747 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | J | 298 | VAL | 0 | 0.011 | 0.005 | 30.542 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | J | 299 | LYS | 1 | 0.924 | 0.958 | 33.470 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | J | 300 | ALA | 0 | 0.009 | 0.007 | 36.048 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | J | 301 | LYS | 1 | 0.896 | 0.942 | 33.824 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | J | 302 | ASP | -1 | -0.868 | -0.915 | 37.081 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | J | 303 | GLY | 0 | 0.020 | 0.015 | 36.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | J | 304 | PHE | 0 | 0.044 | -0.008 | 34.066 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | J | 305 | LEU | 0 | 0.000 | 0.029 | 29.320 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | J | 306 | GLN | 0 | 0.085 | 0.036 | 30.278 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | J | 307 | PRO | 0 | -0.008 | -0.002 | 30.192 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | J | 308 | SER | 0 | -0.006 | 0.000 | 28.579 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | J | 309 | ILE | 0 | 0.049 | 0.009 | 25.001 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | J | 310 | GLN | 0 | -0.009 | 0.002 | 25.390 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | J | 311 | ALA | 0 | -0.013 | -0.013 | 26.345 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | J | 312 | PHE | 0 | -0.030 | -0.021 | 18.461 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | J | 313 | ASN | 0 | 0.075 | 0.033 | 21.576 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | J | 314 | GLN | 0 | 0.052 | 0.010 | 21.877 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | J | 315 | TYR | 0 | -0.033 | -0.009 | 20.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | J | 316 | TRP | 0 | 0.030 | 0.005 | 12.452 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | J | 317 | ASP | -1 | -0.786 | -0.887 | 18.880 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | J | 318 | ARG | 1 | 0.862 | 0.951 | 20.680 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | J | 319 | VAL | 0 | -0.030 | -0.026 | 19.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | J | 320 | ALA | 0 | 0.027 | 0.036 | 14.910 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | J | 321 | ASN | 0 | 0.027 | 0.007 | 14.320 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | J | 322 | GLY | 0 | 0.009 | 0.016 | 15.347 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | J | 323 | TYR | 0 | -0.073 | -0.046 | 16.694 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | J | 324 | GLY | 0 | 0.017 | 0.021 | 13.052 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | J | 325 | LEU | 0 | -0.078 | -0.033 | 10.919 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | J | 326 | ASN | 0 | -0.065 | -0.046 | 9.084 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | J | 327 | GLY | 0 | 0.071 | 0.030 | 5.842 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | J | 328 | ALA | 0 | -0.028 | 0.009 | 5.818 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | J | 329 | ALA | 0 | 0.027 | -0.008 | 7.786 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | J | 330 | ALA | 0 | -0.009 | 0.004 | 11.208 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | J | 331 | GLN | 0 | 0.015 | -0.022 | 14.243 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | J | 332 | PHE | 0 | -0.023 | -0.006 | 17.810 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | J | 333 | SER | 0 | 0.017 | -0.013 | 20.724 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | J | 334 | LEU | 0 | -0.003 | 0.013 | 24.138 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | J | 335 | SER | 0 | -0.016 | -0.010 | 27.775 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | J | 336 | ASP | -1 | -0.908 | -0.941 | 27.474 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | J | 337 | VAL | 0 | -0.079 | -0.043 | 27.932 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | J | 338 | ASP | -1 | -0.889 | -0.932 | 27.484 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | J | 339 | PRO | 0 | -0.007 | -0.006 | 23.243 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | J | 340 | ILE | 0 | -0.035 | 0.002 | 18.268 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | J | 341 | THR | 0 | -0.049 | -0.070 | 16.647 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | J | 342 | ALA | 0 | 0.000 | 0.001 | 18.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | J | 343 | GLN | 0 | -0.050 | -0.029 | 13.441 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | J | 344 | VAL | 0 | -0.024 | 0.007 | 13.432 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | J | 345 | LYS | 1 | 0.952 | 0.987 | 14.153 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | J | 346 | GLN | 0 | 0.017 | -0.003 | 15.893 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | J | 347 | MET | 0 | -0.053 | -0.032 | 15.118 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | J | 348 | PRO | 0 | 0.064 | 0.034 | 20.076 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | J | 349 | THR | 0 | -0.035 | -0.013 | 22.147 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | J | 350 | LEU | 0 | 0.067 | 0.043 | 19.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | J | 351 | GLU | -1 | -0.804 | -0.921 | 19.351 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | J | 352 | GLN | 0 | 0.019 | 0.004 | 18.813 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | J | 353 | LEU | 0 | 0.039 | 0.026 | 14.814 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | J | 354 | LYS | 1 | 0.804 | 0.892 | 14.632 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | J | 355 | SER | 0 | -0.050 | -0.025 | 14.213 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | J | 356 | TRP | 0 | -0.007 | -0.003 | 10.023 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | J | 357 | VAL | 0 | -0.008 | -0.007 | 10.144 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | J | 358 | ARG | 1 | 0.808 | 0.871 | 9.503 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | J | 359 | ASN | 0 | -0.038 | -0.016 | 8.579 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | J | 360 | ASN | 0 | -0.010 | -0.020 | 3.561 | -2.532 | -1.433 | 0.025 | -0.485 | -0.639 | -0.002 |
352 | J | 361 | GLY | 0 | 0.062 | 0.045 | 5.915 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | J | 362 | GLU | -1 | -0.964 | -0.978 | 7.023 | 1.511 | 1.511 | 0.000 | 0.000 | 0.000 | 0.000 |