![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 377VL
Calculation Name: 5VPR-A-Xray372
Preferred Name:
Target Type:
Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
ligand 3-letter code: LLP
PDB ID: 5VPR
Chain ID: A
UniProt ID: A0A077
Base Structure: X-ray
Registration Date: 2023-09-27
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 | OptH |
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 | 370 |
LigandCharge | LLP=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6124487.406158 |
---|---|
FMO2-HF: Nuclear repulsion | 5978368.838787 |
FMO2-HF: Total energy | -146118.567371 |
FMO2-MP2: Total energy | -146543.041925 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040945/ligand_interaction/ligand_F040945.png)
Ligand Interaction
![ligand interaction](./Kdata/F040945/ligand_interaction/ligand_interaction_F040945.png)
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:1:MET)
Summations of interaction energy for
fragment #1(A: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. |
-3.018 | -1.179 | -0.023 | -0.696 | -1.119 | 0.002 |
Interaction energy analysis for fragmet #1(A: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 | A | 3 | ASP | -1 | -0.827 | -0.921 | 3.828 | -1.413 | 0.220 | -0.021 | -0.658 | -0.954 | 0.002 |
4 | A | 4 | ILE | 0 | 0.009 | 0.002 | 6.140 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | GLN | 0 | 0.015 | -0.006 | 9.586 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLU | -1 | -0.868 | -0.915 | 7.558 | -0.799 | -0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ILE | 0 | 0.005 | 0.022 | 7.348 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ARG | 1 | 0.868 | 0.911 | 10.667 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | SER | 0 | -0.077 | -0.041 | 12.209 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLN | 0 | -0.010 | 0.000 | 9.252 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | PHE | 0 | -0.021 | -0.008 | 13.394 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | 0.024 | 0.017 | 17.716 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ILE | 0 | 0.007 | -0.001 | 20.959 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | -0.019 | -0.012 | 17.314 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLN | 0 | -0.051 | -0.020 | 20.100 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.954 | -0.957 | 23.127 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LYS | 1 | 0.859 | 0.920 | 26.328 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | 0.035 | 0.007 | 29.044 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ASN | 0 | -0.050 | -0.024 | 31.362 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLY | 0 | -0.002 | -0.001 | 33.409 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | LYS | 1 | 0.861 | 0.931 | 29.607 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.834 | -0.904 | 24.403 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LEU | 0 | -0.009 | 0.006 | 24.110 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | VAL | 0 | 0.019 | 0.017 | 22.800 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | TYR | 0 | -0.046 | -0.035 | 22.280 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LEU | 0 | 0.021 | 0.002 | 21.465 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ASP | -1 | -0.723 | -0.868 | 24.027 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | 0.030 | 0.031 | 21.104 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ALA | 0 | 0.001 | 0.008 | 23.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ALA | 0 | -0.093 | -0.034 | 25.389 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | THR | 0 | -0.018 | -0.059 | 25.257 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | SER | 0 | 0.035 | 0.033 | 19.848 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLN | 0 | 0.032 | 0.012 | 19.932 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LYS | 1 | 0.831 | 0.908 | 19.060 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | PRO | 0 | 0.032 | 0.035 | 14.577 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.880 | 0.895 | 15.281 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | MET | 0 | -0.012 | 0.010 | 11.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | VAL | 0 | 0.021 | 0.010 | 16.073 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | LEU | 0 | -0.026 | -0.017 | 18.386 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASP | -1 | -0.794 | -0.877 | 18.682 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | -0.020 | 0.005 | 19.216 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ILE | 0 | -0.036 | -0.021 | 21.036 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ASN | 0 | -0.024 | -0.009 | 24.070 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ASN | 0 | 0.016 | -0.002 | 21.005 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | TYR | 0 | 0.016 | 0.006 | 24.848 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | TYR | 0 | -0.029 | -0.041 | 26.504 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.947 | -0.963 | 28.220 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | HIS | 0 | -0.048 | -0.008 | 26.509 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | TYR | 0 | -0.016 | -0.025 | 24.735 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ASN | 0 | -0.004 | 0.008 | 29.846 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ALA | 0 | -0.023 | -0.013 | 31.922 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASN | 0 | 0.004 | 0.006 | 33.536 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | VAL | 0 | 0.061 | 0.046 | 30.962 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | HIS | 0 | -0.008 | -0.011 | 31.594 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ARG | 1 | 0.862 | 0.919 | 35.550 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLY | 0 | -0.016 | 0.013 | 37.720 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | 0.065 | 0.022 | 37.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | HIS | 0 | 0.003 | 0.009 | 37.464 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | THR | 0 | 0.071 | 0.016 | 33.293 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LEU | 0 | 0.065 | 0.040 | 32.240 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | SER | 0 | -0.036 | -0.021 | 32.421 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLN | 0 | -0.031 | -0.007 | 32.803 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | VAL | 0 | 0.049 | 0.025 | 27.546 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ALA | 0 | 0.012 | 0.009 | 28.131 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | THR | 0 | -0.050 | -0.055 | 28.532 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.928 | -0.948 | 25.702 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | MET | 0 | 0.029 | 0.022 | 23.438 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | MET | 0 | -0.038 | 0.004 | 23.826 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.832 | -0.930 | 25.254 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ASP | -1 | -0.914 | -0.959 | 21.087 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | -0.058 | -0.032 | 20.641 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ARG | 1 | 0.732 | 0.835 | 21.331 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LYS | 1 | 0.956 | 0.973 | 21.605 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.797 | 0.899 | 16.501 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | 0.048 | 0.020 | 18.024 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLN | 0 | -0.061 | -0.030 | 20.230 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ARG | 1 | 0.951 | 0.963 | 16.581 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | PHE | 0 | 0.012 | 0.025 | 14.254 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ILE | 0 | -0.022 | -0.009 | 17.324 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ASN | 0 | -0.004 | 0.001 | 19.547 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ALA | 0 | 0.026 | 0.023 | 20.906 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LYS | 1 | 0.973 | 0.996 | 23.790 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | HIS | 0 | -0.080 | -0.043 | 26.104 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASP | -1 | -0.819 | -0.910 | 25.653 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | TYR | 0 | -0.014 | -0.023 | 26.648 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | GLU | -1 | -0.815 | -0.906 | 28.309 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | VAL | 0 | -0.030 | -0.011 | 24.231 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | -0.008 | 0.001 | 27.384 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | PHE | 0 | 0.004 | -0.003 | 24.286 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | THR | 0 | -0.042 | -0.027 | 28.853 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LYS | 1 | 0.895 | 0.928 | 29.559 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | GLY | 0 | 0.083 | 0.059 | 29.118 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.043 | -0.080 | 28.369 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | THR | 0 | 0.003 | -0.001 | 30.485 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLU | -1 | -0.896 | -0.956 | 33.179 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLY | 0 | 0.017 | 0.017 | 32.300 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ILE | 0 | 0.013 | 0.005 | 33.308 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ASN | 0 | -0.049 | -0.034 | 35.540 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | -0.034 | 0.002 | 34.501 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | VAL | 0 | 0.027 | 0.014 | 35.245 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ALA | 0 | 0.003 | 0.005 | 38.179 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | TYR | 0 | -0.052 | -0.042 | 40.991 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ALA | 0 | 0.011 | 0.016 | 40.460 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | MET | 0 | 0.016 | 0.013 | 40.842 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | THR | 0 | -0.036 | -0.014 | 43.479 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASP | -1 | -0.858 | -0.929 | 46.856 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | LEU | 0 | -0.056 | -0.018 | 43.261 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ILE | 0 | -0.039 | -0.001 | 44.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | LYS | 1 | 0.821 | 0.881 | 48.653 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | LYS | 1 | 0.864 | 0.913 | 52.125 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ASP | -1 | -0.800 | -0.899 | 53.782 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ASP | -1 | -0.830 | -0.875 | 48.509 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLU | -1 | -0.899 | -0.972 | 47.534 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ILE | 0 | -0.007 | 0.002 | 42.227 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ILE | 0 | -0.001 | 0.001 | 40.555 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ILE | 0 | 0.020 | 0.020 | 39.066 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | SER | 0 | -0.031 | -0.031 | 35.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.063 | 0.003 | 36.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LEU | 0 | -0.067 | -0.041 | 37.386 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLU | -1 | -0.738 | -0.825 | 35.013 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | HIS | 0 | -0.020 | -0.022 | 32.256 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | HIS | 0 | -0.016 | -0.005 | 31.823 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.005 | 0.007 | 34.731 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ASN | 0 | -0.008 | -0.003 | 34.311 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ILE | 0 | 0.039 | 0.028 | 38.092 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | 0.012 | 0.005 | 40.643 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | PRO | 0 | 0.022 | 0.017 | 38.999 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | TRP | 0 | 0.100 | 0.039 | 36.787 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLN | 0 | -0.004 | 0.004 | 42.920 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.030 | -0.017 | 45.312 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | LEU | 0 | -0.033 | -0.017 | 43.311 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | CYS | 0 | -0.047 | -0.013 | 46.233 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | GLN | 0 | -0.051 | -0.012 | 48.782 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ARG | 1 | 0.849 | 0.944 | 44.749 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.025 | -0.021 | 48.754 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLY | 0 | -0.014 | -0.006 | 51.744 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ALA | 0 | -0.027 | 0.002 | 48.746 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | LYS | 1 | 0.814 | 0.895 | 50.335 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | LEU | 0 | 0.044 | -0.001 | 43.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ARG | 1 | 0.858 | 0.946 | 45.222 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | VAL | 0 | 0.007 | 0.002 | 41.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ILE | 0 | -0.008 | -0.007 | 37.770 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | PRO | 0 | -0.007 | 0.004 | 40.012 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | MET | 0 | -0.016 | -0.004 | 35.767 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | ASN | 0 | -0.035 | -0.014 | 36.722 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLU | -1 | -0.881 | -0.939 | 38.042 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ASP | -1 | -0.880 | -0.912 | 33.792 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | GLY | 0 | 0.004 | -0.022 | 33.191 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | THR | 0 | -0.045 | -0.043 | 31.348 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | LEU | 0 | -0.004 | -0.001 | 33.595 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | GLN | 0 | 0.024 | 0.013 | 35.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | 0.013 | -0.017 | 34.234 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.868 | -0.935 | 38.018 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | VAL | 0 | -0.030 | 0.000 | 40.687 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | LEU | 0 | -0.019 | -0.019 | 38.004 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ASP | -1 | -0.882 | -0.933 | 41.878 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLU | -1 | -0.923 | -0.973 | 44.065 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | TRP | 0 | -0.108 | -0.058 | 43.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | LEU | 0 | -0.077 | -0.016 | 40.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | SER | 0 | 0.062 | 0.023 | 45.489 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | GLU | -1 | -0.890 | -0.950 | 46.933 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | LYS | 1 | 0.902 | 0.951 | 48.976 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | THR | 0 | 0.000 | 0.007 | 43.018 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | LYS | 1 | 0.905 | 0.952 | 44.210 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | LEU | 0 | -0.029 | -0.004 | 38.291 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | VAL | 0 | 0.008 | 0.006 | 37.206 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | SER | 0 | -0.065 | -0.053 | 35.770 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | VAL | 0 | 0.040 | 0.010 | 32.202 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ASN | 0 | -0.018 | 0.009 | 30.499 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLN | 0 | 0.083 | 0.033 | 23.762 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.002 | -0.004 | 23.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | SER | 0 | -0.037 | -0.005 | 26.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ASN | 0 | 0.071 | 0.021 | 27.946 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ALA | 0 | -0.010 | 0.002 | 28.978 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | LEU | 0 | 0.005 | -0.020 | 29.414 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLY | 0 | 0.063 | 0.037 | 25.495 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ILE | 0 | -0.033 | -0.003 | 25.122 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | VAL | 0 | 0.004 | 0.003 | 22.595 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ASN | 0 | -0.037 | -0.025 | 25.983 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | PRO | 0 | 0.039 | 0.025 | 27.943 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | ILE | 0 | 0.026 | -0.005 | 27.818 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ASP | -1 | -0.834 | -0.914 | 26.541 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLU | -1 | -1.001 | -1.013 | 29.833 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | ILE | 0 | -0.021 | -0.011 | 32.615 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ILE | 0 | 0.048 | 0.025 | 30.187 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ARG | 1 | 0.957 | 0.986 | 31.112 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | LYS | 1 | 0.863 | 0.934 | 35.367 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | VAL | 0 | -0.004 | -0.008 | 37.159 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | ARG | 1 | 0.781 | 0.887 | 33.533 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ALA | 0 | -0.051 | -0.012 | 38.614 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | LYS | 1 | 0.828 | 0.912 | 40.995 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | SER | 0 | -0.026 | -0.020 | 41.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ASN | 0 | -0.012 | -0.003 | 42.168 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | -0.034 | -0.006 | 40.648 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | PHE | 0 | -0.017 | -0.013 | 37.834 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | ILE | 0 | 0.019 | -0.005 | 33.208 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | PHE | 0 | -0.033 | -0.028 | 32.644 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ILE | 0 | 0.026 | 0.010 | 28.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | ASP | -1 | -0.785 | -0.866 | 29.411 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | GLY | 0 | 0.065 | 0.012 | 25.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ALA | 0 | -0.027 | 0.001 | 24.385 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | GLN | 0 | -0.058 | -0.028 | 23.915 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ALA | 0 | 0.006 | -0.007 | 22.429 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | ALA | 0 | 0.035 | 0.016 | 20.149 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | PRO | 0 | -0.045 | -0.028 | 18.052 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | HIS | 1 | 0.753 | 0.856 | 16.766 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | PHE | 0 | 0.001 | -0.006 | 16.073 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | GLU | -1 | -0.966 | -0.969 | 14.249 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | ILE | 0 | -0.043 | -0.027 | 16.927 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ASP | -1 | -0.757 | -0.885 | 19.392 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | VAL | 0 | -0.011 | -0.018 | 21.468 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | GLN | 0 | -0.086 | -0.041 | 23.749 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | THR | 0 | -0.053 | -0.024 | 22.630 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | MET | 0 | -0.024 | 0.001 | 24.477 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | ASP | -1 | -0.789 | -0.875 | 26.876 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | CYS | 0 | -0.027 | 0.011 | 27.822 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ASP | -1 | -0.796 | -0.901 | 30.746 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | PHE | 0 | -0.008 | -0.018 | 31.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.030 | 0.012 | 23.430 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | ALA | 0 | -0.012 | 0.009 | 27.954 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | PHE | 0 | -0.001 | -0.004 | 21.236 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | SER | 0 | 0.011 | -0.012 | 25.080 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | GLY | 0 | 0.044 | 0.008 | 22.391 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | HIS | 0 | -0.072 | 0.009 | 22.008 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | LLP | -1 | -0.726 | -0.851 | 22.997 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | MET | 0 | -0.038 | -0.008 | 17.463 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | TYR | 0 | 0.043 | 0.015 | 15.496 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | GLY | 0 | 0.056 | 0.026 | 18.576 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | PRO | 0 | -0.013 | 0.002 | 20.881 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | THR | 0 | 0.035 | 0.005 | 24.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | GLY | 0 | 0.032 | 0.020 | 27.598 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | THR | 0 | -0.044 | -0.024 | 25.098 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | GLY | 0 | 0.050 | 0.021 | 26.028 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ILE | 0 | -0.034 | 0.011 | 23.452 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | LEU | 0 | -0.029 | -0.014 | 26.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | TYR | 0 | 0.016 | 0.004 | 26.469 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | GLY | 0 | 0.034 | -0.004 | 28.510 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | LYS | 1 | 0.829 | 0.925 | 31.290 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | ALA | 0 | 0.042 | 0.006 | 32.298 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | SER | 0 | -0.021 | -0.013 | 34.153 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | VAL | 0 | 0.006 | 0.013 | 35.599 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | 0.025 | 0.009 | 32.599 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | GLU | -1 | -1.023 | -1.019 | 36.976 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | -0.065 | -0.033 | 39.721 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | LEU | 0 | -0.036 | -0.006 | 38.130 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | ASN | 0 | -0.037 | -0.015 | 41.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 268 | LEU | 0 | -0.030 | -0.007 | 34.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 269 | PRO | 0 | 0.035 | 0.021 | 30.779 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 270 | PHE | 0 | 0.043 | -0.006 | 33.009 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 271 | ARG | 1 | 0.897 | 0.963 | 36.018 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 272 | PHE | 0 | -0.003 | -0.005 | 35.058 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 273 | GLU | -1 | -0.789 | -0.857 | 30.874 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 274 | ALA | 0 | -0.006 | 0.006 | 35.635 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 275 | GLY | 0 | -0.011 | -0.012 | 37.813 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 276 | THR | 0 | -0.034 | -0.026 | 35.273 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 277 | PRO | 0 | 0.020 | 0.019 | 31.412 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 278 | ASN | 0 | 0.022 | 0.002 | 29.023 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 279 | ILE | 0 | 0.024 | 0.016 | 28.586 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 280 | ALA | 0 | 0.055 | 0.037 | 26.744 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 281 | GLY | 0 | 0.004 | -0.005 | 25.093 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 282 | ASN | 0 | 0.010 | -0.023 | 24.260 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 283 | ILE | 0 | 0.031 | 0.014 | 22.114 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 284 | ALA | 0 | -0.024 | -0.010 | 20.728 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 285 | ILE | 0 | -0.012 | -0.007 | 19.613 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 286 | GLY | 0 | 0.041 | 0.021 | 18.750 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 287 | THR | 0 | -0.049 | -0.019 | 15.908 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 288 | ALA | 0 | 0.000 | -0.007 | 14.898 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 289 | VAL | 0 | -0.004 | 0.008 | 14.621 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 290 | ASP | -1 | -0.801 | -0.885 | 12.254 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 291 | PHE | 0 | -0.049 | -0.035 | 10.402 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 292 | MET | 0 | -0.022 | -0.005 | 9.728 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 293 | GLU | -1 | -0.907 | -0.962 | 9.464 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 294 | LYS | 1 | 0.798 | 0.902 | 6.036 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 295 | VAL | 0 | -0.059 | -0.021 | 4.874 | -0.750 | -0.703 | -0.001 | -0.003 | -0.042 | 0.000 |
275 | A | 296 | GLY | 0 | 0.063 | 0.040 | 5.683 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 297 | ARG | 1 | 0.913 | 0.944 | 7.561 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 298 | SER | 0 | 0.015 | 0.007 | 8.922 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 299 | ASN | 0 | 0.002 | -0.004 | 4.042 | -0.380 | -0.221 | -0.001 | -0.035 | -0.123 | 0.000 |
279 | A | 300 | ILE | 0 | 0.019 | 0.010 | 7.796 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 301 | ALA | 0 | 0.024 | 0.022 | 11.033 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 302 | ALA | 0 | -0.025 | -0.011 | 8.910 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 303 | HIS | 0 | -0.008 | -0.008 | 9.271 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 304 | GLU | -1 | -0.813 | -0.896 | 10.959 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 305 | HIS | 0 | -0.037 | -0.011 | 14.156 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 306 | ALA | 0 | 0.044 | 0.015 | 12.986 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 307 | LEU | 0 | -0.041 | -0.018 | 14.413 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 308 | LEU | 0 | -0.039 | -0.013 | 16.662 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 309 | GLU | -1 | -0.837 | -0.898 | 18.168 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 310 | TYR | 0 | -0.102 | -0.082 | 18.082 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 311 | ALA | 0 | 0.021 | -0.002 | 20.017 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 312 | GLN | 0 | 0.030 | 0.032 | 22.402 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 313 | ARG | 1 | 0.879 | 0.918 | 19.764 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 314 | LYS | 1 | 0.946 | 0.973 | 23.063 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 315 | LEU | 0 | -0.033 | -0.024 | 25.749 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 316 | LEU | 0 | -0.010 | -0.011 | 27.939 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 317 | GLU | -1 | -0.989 | -0.974 | 27.529 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 318 | ILE | 0 | -0.126 | -0.055 | 30.489 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 319 | GLU | -1 | -0.855 | -0.931 | 33.111 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 320 | GLY | 0 | 0.001 | 0.005 | 36.549 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 321 | LEU | 0 | -0.089 | -0.042 | 30.626 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 322 | LYS | 1 | 0.844 | 0.939 | 34.065 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 323 | VAL | 0 | 0.053 | 0.008 | 27.895 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 324 | TYR | 0 | -0.016 | -0.013 | 31.246 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 325 | GLY | 0 | 0.053 | 0.022 | 30.070 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 326 | GLU | -1 | -0.955 | -0.960 | 28.508 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 327 | LYS | 1 | 0.874 | 0.916 | 27.447 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 328 | ALA | 0 | -0.044 | -0.012 | 28.005 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 329 | ASN | 0 | 0.041 | 0.016 | 22.372 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 330 | ARG | 1 | 0.816 | 0.888 | 22.977 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 331 | ALA | 0 | 0.019 | 0.008 | 20.328 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 332 | GLY | 0 | 0.023 | 0.015 | 19.694 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 333 | VAL | 0 | 0.005 | 0.006 | 20.482 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 334 | VAL | 0 | 0.010 | 0.011 | 23.340 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 335 | SER | 0 | 0.015 | 0.000 | 25.820 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 336 | PHE | 0 | 0.021 | 0.005 | 28.378 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 337 | ASN | 0 | 0.072 | 0.038 | 31.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 338 | LEU | 0 | 0.034 | 0.015 | 34.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 339 | SER | 0 | -0.049 | -0.025 | 37.162 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 340 | GLY | 0 | 0.030 | 0.018 | 40.191 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 341 | ILE | 0 | -0.030 | -0.010 | 39.617 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 342 | GLY | 0 | 0.017 | 0.019 | 40.828 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 343 | ILE | 0 | -0.018 | -0.007 | 41.421 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 344 | ALA | 0 | 0.073 | 0.039 | 36.410 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 345 | SER | 0 | 0.024 | -0.002 | 37.113 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 346 | ASP | -1 | -0.887 | -0.944 | 38.515 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 347 | VAL | 0 | 0.004 | -0.008 | 34.083 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 348 | GLY | 0 | 0.025 | 0.012 | 33.974 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 349 | MET | 0 | -0.028 | -0.012 | 34.609 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 350 | ILE | 0 | 0.001 | -0.005 | 35.478 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 351 | LEU | 0 | -0.011 | -0.012 | 30.373 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 352 | ASP | -1 | -0.766 | -0.858 | 31.801 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 353 | LYS | 1 | 0.747 | 0.864 | 33.019 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 354 | LEU | 0 | -0.097 | -0.057 | 31.060 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 355 | GLY | 0 | 0.012 | 0.009 | 29.229 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 356 | ILE | 0 | -0.035 | -0.002 | 26.752 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 357 | ALA | 0 | 0.003 | 0.009 | 27.243 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 358 | VAL | 0 | -0.013 | -0.011 | 27.111 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 359 | ARG | 1 | 0.835 | 0.911 | 29.148 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 360 | THR | 0 | 0.002 | 0.008 | 31.473 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 376 | GLY | 0 | 0.007 | -0.006 | 39.020 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 377 | THR | 0 | -0.064 | -0.029 | 33.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 378 | VAL | 0 | 0.020 | 0.001 | 30.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 379 | ARG | 1 | 0.870 | 0.950 | 27.674 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 380 | ALA | 0 | 0.030 | 0.020 | 24.779 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 381 | SER | 0 | -0.032 | -0.018 | 23.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 382 | PHE | 0 | 0.003 | 0.004 | 17.934 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 383 | ALA | 0 | 0.000 | 0.004 | 17.340 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 384 | VAL | 0 | 0.039 | 0.009 | 10.834 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 385 | TYR | 0 | -0.031 | -0.054 | 12.915 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 386 | ASN | 0 | -0.038 | -0.016 | 14.810 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 387 | THR | 0 | -0.003 | -0.030 | 14.582 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 388 | PHE | 0 | 0.038 | 0.000 | 12.400 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 389 | GLU | -1 | -0.839 | -0.889 | 17.060 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 390 | GLU | -1 | -0.787 | -0.894 | 19.118 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 391 | ILE | 0 | -0.014 | 0.011 | 18.440 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 392 | ASP | -1 | -0.827 | -0.879 | 21.852 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 393 | ILE | 0 | -0.020 | -0.004 | 23.469 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 394 | LEU | 0 | -0.004 | 0.000 | 24.803 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 395 | THR | 0 | -0.002 | -0.012 | 25.266 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 396 | GLU | -1 | -0.932 | -0.977 | 27.789 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 397 | GLY | 0 | -0.019 | -0.010 | 29.352 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 398 | VAL | 0 | 0.011 | 0.000 | 30.194 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 399 | LYS | 1 | 0.950 | 0.983 | 30.218 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 400 | LYS | 1 | 0.889 | 0.950 | 33.829 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 401 | ALA | 0 | 0.016 | 0.002 | 35.121 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 402 | GLN | 0 | 0.033 | 0.018 | 36.629 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 403 | LYS | 1 | 0.915 | 0.962 | 37.340 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 404 | MET | 0 | -0.096 | -0.049 | 39.052 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 405 | LEU | 0 | -0.014 | -0.006 | 39.499 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 406 | ALA | 0 | -0.048 | 0.005 | 42.784 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |