
FMODB ID: J3N49
Calculation Name: 3FD9-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3FD9
Chain ID: A
UniProt ID: A0A0H2
Base Structure: X-ray
Registration Date: 2023-06-19
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 240 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2788854.424596 |
---|---|
FMO2-HF: Nuclear repulsion | 2692514.357069 |
FMO2-HF: Total energy | -96340.067527 |
FMO2-MP2: Total energy | -96619.538667 |
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:37:ALA)
Summations of interaction energy for
fragment #1(A:37:ALA)
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. |
-5.565 | -1.482 | 3.08 | -3.166 | -3.999 | -0.008 |
Interaction energy analysis for fragmet #1(A:37:ALA)
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 | 39 | SER | 0 | 0.022 | 0.001 | 3.813 | -1.607 | 0.150 | -0.030 | -0.944 | -0.784 | 0.005 |
4 | A | 40 | SER | 0 | -0.050 | -0.059 | 6.494 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 41 | LEU | 0 | 0.086 | 0.054 | 2.137 | -0.486 | -0.480 | 2.727 | -1.429 | -1.304 | -0.008 |
6 | A | 42 | TYR | 0 | 0.015 | -0.003 | 3.566 | 0.056 | 0.365 | 0.004 | -0.042 | -0.270 | 0.000 |
7 | A | 43 | ARG | 1 | 0.801 | 0.894 | 8.006 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 44 | GLU | -1 | -0.889 | -0.925 | 9.058 | 0.876 | 0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 45 | SER | 0 | -0.010 | 0.001 | 8.677 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 46 | GLY | 0 | -0.052 | -0.019 | 11.286 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 47 | ILE | 0 | 0.014 | 0.027 | 9.737 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 48 | ILE | 0 | 0.030 | 0.018 | 9.426 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 49 | SER | 0 | -0.017 | -0.032 | 12.966 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 50 | ALA | 0 | 0.038 | 0.001 | 15.354 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 51 | ARG | 1 | 0.976 | 0.980 | 16.638 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 52 | GLN | 0 | -0.023 | 0.012 | 15.691 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 53 | LEU | 0 | 0.058 | 0.034 | 11.055 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 54 | ALA | 0 | 0.029 | 0.020 | 14.440 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 55 | LEU | 0 | -0.049 | -0.018 | 17.542 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 56 | LEU | 0 | 0.046 | 0.006 | 12.352 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 57 | GLN | 0 | -0.015 | -0.020 | 12.876 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 58 | ARG | 1 | 0.869 | 0.955 | 15.546 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 59 | MET | 0 | -0.025 | -0.021 | 18.265 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 60 | LEU | 0 | 0.032 | 0.035 | 13.037 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 61 | PRO | 0 | 0.039 | 0.023 | 15.881 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 62 | ARG | 1 | 0.922 | 0.949 | 11.590 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 63 | LEU | 0 | -0.014 | -0.003 | 11.389 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 64 | ARG | 1 | 0.835 | 0.883 | 11.082 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 65 | LEU | 0 | 0.020 | 0.004 | 9.914 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 66 | GLU | -1 | -0.861 | -0.907 | 6.808 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 67 | GLN | 0 | -0.001 | 0.002 | 6.196 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 68 | LEU | 0 | 0.049 | 0.022 | 8.095 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 69 | PHE | 0 | -0.047 | -0.031 | 3.866 | 0.011 | 0.164 | 0.000 | -0.027 | -0.127 | 0.000 |
34 | A | 70 | ARG | 1 | 0.899 | 0.944 | 2.663 | -0.508 | 0.455 | 0.296 | -0.393 | -0.866 | -0.002 |
35 | A | 71 | CYS | 0 | -0.084 | 0.004 | 4.677 | 0.178 | 0.246 | -0.001 | -0.007 | -0.061 | 0.000 |
36 | A | 72 | GLU | -1 | -0.812 | -0.928 | 7.466 | -0.785 | -0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 73 | TRP | 0 | 0.032 | 0.016 | 9.708 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 74 | LEU | 0 | -0.015 | -0.029 | 7.155 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 75 | GLN | 0 | 0.014 | 0.002 | 3.181 | -1.781 | -0.954 | 0.084 | -0.324 | -0.587 | -0.003 |
40 | A | 76 | GLN | 0 | -0.008 | 0.011 | 7.294 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 77 | ARG | 1 | 0.764 | 0.837 | 10.911 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 78 | LEU | 0 | -0.037 | -0.019 | 5.575 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 79 | ALA | 0 | -0.014 | -0.002 | 9.412 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 80 | ARG | 1 | 0.860 | 0.929 | 11.021 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 81 | GLY | 0 | 0.011 | 0.020 | 12.799 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 82 | LEU | 0 | -0.026 | -0.012 | 13.724 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 83 | ALA | 0 | -0.006 | 0.001 | 14.300 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 84 | LEU | 0 | -0.010 | 0.013 | 11.895 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 85 | GLY | 0 | 0.062 | 0.035 | 15.782 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 86 | ARG | 1 | 0.887 | 0.915 | 18.843 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 87 | GLU | -1 | -0.737 | -0.820 | 20.769 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 88 | GLU | -1 | -0.740 | -0.847 | 15.668 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 89 | VAL | 0 | -0.034 | -0.022 | 15.986 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 90 | ARG | 1 | 0.782 | 0.854 | 17.359 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 91 | GLN | 0 | 0.031 | -0.008 | 18.155 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 92 | ILE | 0 | 0.027 | 0.026 | 12.638 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 93 | LEU | 0 | -0.054 | -0.040 | 15.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 94 | LEU | 0 | -0.064 | -0.020 | 18.369 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 95 | CYS | 0 | 0.047 | 0.023 | 17.066 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 96 | ALA | 0 | -0.025 | -0.007 | 15.636 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 97 | ALA | 0 | -0.057 | -0.030 | 17.349 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 98 | GLN | 0 | -0.039 | -0.019 | 20.479 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 99 | ASP | -1 | -0.853 | -0.918 | 19.197 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 100 | ASP | -1 | -0.881 | -0.931 | 19.148 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 101 | ASP | -1 | -0.856 | -0.934 | 15.681 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 102 | GLY | 0 | -0.051 | -0.014 | 14.488 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 103 | TRP | 0 | 0.002 | -0.005 | 12.132 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 104 | CYS | 0 | -0.058 | -0.040 | 11.643 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 105 | ALA | 0 | -0.019 | 0.001 | 13.649 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 106 | GLU | -1 | -0.874 | -0.930 | 15.985 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 107 | LEU | 0 | -0.104 | -0.040 | 12.548 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 108 | GLY | 0 | 0.054 | 0.020 | 16.282 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 109 | ASP | -1 | -0.886 | -0.919 | 17.088 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 110 | ARG | 1 | 0.920 | 0.961 | 19.719 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 111 | VAL | 0 | -0.007 | -0.010 | 21.042 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 112 | ASN | 0 | 0.022 | -0.004 | 24.038 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 113 | LEU | 0 | -0.008 | -0.013 | 25.067 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 114 | ALA | 0 | 0.021 | 0.022 | 28.064 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 115 | VAL | 0 | -0.025 | -0.017 | 26.987 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 116 | PRO | 0 | 0.082 | 0.037 | 27.671 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 117 | GLN | 0 | -0.045 | -0.039 | 22.472 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 118 | SER | 0 | -0.002 | -0.003 | 23.233 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 119 | MET | 0 | 0.005 | 0.007 | 23.569 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 120 | ILE | 0 | -0.026 | -0.019 | 23.126 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 121 | ASP | -1 | -0.831 | -0.901 | 19.201 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 122 | TRP | 0 | -0.074 | -0.053 | 18.114 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 123 | VAL | 0 | 0.016 | 0.016 | 20.706 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 124 | LEU | 0 | -0.018 | 0.003 | 22.927 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 125 | LEU | 0 | 0.017 | 0.005 | 20.452 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 126 | PRO | 0 | -0.023 | -0.007 | 18.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 127 | VAL | 0 | 0.031 | 0.013 | 19.764 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 128 | TYR | 0 | -0.036 | -0.002 | 23.066 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 129 | GLY | 0 | 0.026 | 0.017 | 19.734 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 130 | TRP | 0 | 0.040 | 0.009 | 20.201 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 131 | TRP | 0 | 0.012 | -0.014 | 21.470 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 132 | GLU | -1 | -0.827 | -0.896 | 22.015 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 133 | SER | 0 | -0.043 | -0.032 | 20.385 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 134 | LEU | 0 | -0.054 | -0.021 | 22.694 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 135 | LEU | 0 | -0.078 | -0.030 | 25.912 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 136 | ASP | -1 | -0.850 | -0.937 | 25.050 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 137 | GLN | 0 | -0.005 | 0.013 | 19.603 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 138 | ALA | 0 | -0.044 | -0.029 | 20.422 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 139 | ILE | 0 | 0.014 | 0.015 | 20.197 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 140 | PRO | 0 | 0.019 | 0.006 | 16.371 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 141 | GLY | 0 | 0.028 | 0.012 | 15.610 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 142 | TRP | 0 | 0.027 | 0.004 | 16.542 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 143 | ARG | 1 | 0.851 | 0.897 | 17.089 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 144 | LEU | 0 | 0.023 | 0.017 | 11.590 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 145 | SER | 0 | 0.018 | -0.008 | 14.107 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 146 | LEU | 0 | -0.009 | -0.004 | 15.827 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 147 | VAL | 0 | 0.020 | 0.028 | 12.240 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 148 | GLU | -1 | -0.937 | -0.969 | 10.897 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 149 | LEU | 0 | -0.033 | -0.027 | 13.661 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 150 | GLU | -1 | -0.926 | -0.958 | 16.660 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 151 | THR | 0 | -0.042 | -0.027 | 12.091 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 152 | GLN | 0 | 0.012 | 0.012 | 15.335 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 153 | SER | 0 | -0.004 | -0.013 | 16.936 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 154 | ARG | 0 | 0.094 | 0.051 | 17.510 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 155 | GLN | 0 | -0.023 | -0.016 | 14.442 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 156 | LEU | 0 | -0.033 | -0.015 | 18.524 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 157 | ARG | 1 | 0.839 | 0.907 | 21.845 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 158 | ILE | 0 | -0.001 | 0.010 | 19.719 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 159 | LYS | 1 | 0.833 | 0.912 | 21.595 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 160 | SER | 0 | 0.025 | -0.008 | 23.399 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 161 | GLU | -1 | -0.885 | -0.931 | 25.675 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 162 | PHE | 0 | -0.036 | -0.002 | 24.778 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 163 | TRP | 0 | 0.011 | -0.017 | 26.157 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 164 | SER | 0 | -0.053 | -0.034 | 29.377 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 165 | ARG | 1 | 0.821 | 0.904 | 29.869 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 166 | VAL | 0 | 0.019 | 0.027 | 29.716 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 167 | ALA | 0 | -0.023 | -0.003 | 32.717 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 168 | GLU | -1 | -0.972 | -0.980 | 35.072 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 169 | LEU | 0 | -0.035 | -0.017 | 35.458 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 170 | GLU | -1 | -0.962 | -0.991 | 33.155 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 171 | PRO | 0 | 0.008 | 0.007 | 35.749 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 172 | GLU | -1 | -0.928 | -0.964 | 37.446 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 173 | GLN | 0 | -0.081 | -0.055 | 33.786 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 174 | ALA | 0 | 0.090 | 0.054 | 32.459 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 175 | ARG | 1 | 0.882 | 0.941 | 32.800 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 176 | GLU | -1 | -0.932 | -0.968 | 31.326 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 177 | GLU | -1 | -0.739 | -0.870 | 26.349 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 178 | LEU | 0 | 0.030 | 0.008 | 28.496 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 179 | ALA | 0 | -0.005 | 0.006 | 30.685 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 180 | ARG | 1 | 0.890 | 0.943 | 26.664 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 181 | VAL | 0 | 0.080 | 0.033 | 24.583 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 182 | ALA | 0 | 0.023 | 0.039 | 26.519 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 183 | LYS | 1 | 0.942 | 0.958 | 28.453 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 184 | CYS | 0 | -0.047 | -0.009 | 23.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 185 | GLN | 0 | 0.058 | 0.061 | 23.269 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 186 | ALA | 0 | 0.027 | 0.017 | 25.277 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 187 | ARG | 1 | 0.922 | 0.963 | 23.549 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 188 | THR | 0 | 0.001 | -0.017 | 20.353 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 189 | GLN | 0 | -0.027 | -0.038 | 22.943 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 190 | GLU | -1 | -0.969 | -0.976 | 25.642 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 191 | GLN | 0 | -0.020 | -0.022 | 21.055 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 192 | VAL | 0 | 0.050 | 0.034 | 21.378 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 193 | ALA | 0 | 0.014 | 0.011 | 23.644 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 194 | GLU | -1 | -0.906 | -0.937 | 25.605 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 195 | LEU | 0 | -0.040 | -0.016 | 20.466 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 196 | ALA | 0 | 0.017 | 0.000 | 23.980 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 197 | GLY | 0 | 0.029 | 0.023 | 25.672 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 198 | LYS | 1 | 0.831 | 0.907 | 24.188 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 199 | LEU | 0 | 0.002 | -0.007 | 21.197 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 200 | GLU | -1 | -0.934 | -0.959 | 25.686 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 201 | THR | 0 | -0.047 | -0.024 | 28.983 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 202 | ALA | 0 | -0.001 | -0.003 | 26.470 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 203 | SER | 0 | -0.020 | 0.002 | 27.641 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 204 | ALA | 0 | 0.033 | 0.026 | 28.829 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 205 | LEU | 0 | -0.009 | -0.003 | 31.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 206 | ALA | 0 | 0.046 | 0.018 | 28.268 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 207 | LYS | 1 | 0.940 | 0.965 | 30.256 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 208 | SER | 0 | -0.086 | -0.061 | 32.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 209 | ALA | 0 | -0.032 | -0.005 | 32.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 210 | TRP | 0 | -0.003 | -0.010 | 28.034 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 211 | PRO | 0 | 0.000 | 0.011 | 33.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 212 | ASN | 0 | -0.110 | -0.073 | 35.517 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 213 | TRP | 0 | 0.066 | 0.049 | 25.521 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 214 | GLN | 0 | 0.018 | -0.004 | 29.842 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 215 | ARG | 1 | 0.884 | 0.938 | 32.787 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 216 | GLY | 0 | 0.010 | 0.014 | 33.646 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 217 | MET | 0 | 0.053 | 0.034 | 26.659 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 218 | ALA | 0 | -0.028 | -0.016 | 31.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 219 | THR | 0 | -0.025 | -0.027 | 33.886 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 220 | LEU | 0 | 0.008 | 0.035 | 29.063 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 221 | LEU | 0 | -0.018 | -0.017 | 28.269 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 222 | ALA | 0 | -0.060 | -0.014 | 32.346 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 223 | SER | 0 | -0.119 | -0.081 | 35.972 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 224 | GLY | 0 | 0.021 | 0.015 | 33.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 225 | GLY | 0 | -0.003 | 0.013 | 34.271 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 226 | LEU | 0 | 0.049 | -0.001 | 30.812 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 227 | ALA | 0 | 0.068 | 0.030 | 34.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 228 | GLY | 0 | -0.019 | -0.009 | 36.929 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 229 | PHE | 0 | 0.049 | 0.024 | 29.861 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 230 | GLU | -1 | -0.883 | -0.898 | 34.875 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 231 | PRO | 0 | -0.044 | -0.053 | 37.540 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 232 | ILE | 0 | -0.022 | 0.011 | 32.910 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 233 | PRO | 0 | 0.034 | 0.009 | 31.096 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 234 | GLU | -1 | -0.891 | -0.953 | 33.767 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 235 | VAL | 0 | -0.007 | 0.002 | 29.746 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 236 | LEU | 0 | -0.032 | -0.023 | 27.502 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 237 | GLU | -1 | -0.855 | -0.926 | 31.039 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 238 | CYS | 0 | -0.084 | -0.028 | 32.064 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 239 | LEU | 0 | 0.008 | 0.017 | 26.686 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 240 | TRP | 0 | 0.010 | -0.020 | 29.765 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 241 | GLN | 0 | 0.021 | 0.006 | 32.824 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 242 | PRO | 0 | -0.028 | -0.019 | 31.954 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 243 | LEU | 0 | 0.011 | 0.017 | 28.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 244 | CYS | 0 | -0.076 | -0.038 | 32.104 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 245 | ARG | 1 | 0.779 | 0.875 | 35.102 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 246 | LEU | 0 | -0.060 | -0.023 | 30.208 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 247 | ASP | -1 | -0.940 | -0.975 | 34.280 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 248 | ASP | -1 | -0.875 | -0.913 | 37.039 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 249 | ASP | -1 | -0.885 | -0.940 | 37.467 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 250 | VAL | 0 | -0.008 | -0.020 | 36.776 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 251 | GLY | 0 | -0.021 | -0.007 | 34.534 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 252 | ALA | 0 | 0.014 | 0.017 | 33.834 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 253 | ALA | 0 | 0.015 | -0.007 | 29.676 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 254 | ASP | -1 | -0.892 | -0.955 | 28.371 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 255 | ALA | 0 | 0.035 | 0.033 | 28.761 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 256 | VAL | 0 | 0.011 | -0.005 | 26.219 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 257 | GLN | 0 | -0.107 | -0.052 | 22.799 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 258 | ALA | 0 | 0.067 | 0.022 | 24.273 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 259 | TRP | 0 | 0.001 | -0.009 | 24.568 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 260 | LEU | 0 | 0.031 | -0.002 | 21.576 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 261 | HIS | 0 | 0.017 | 0.013 | 19.036 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 262 | GLU | -1 | -0.921 | -0.939 | 21.091 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 263 | ARG | 1 | 0.762 | 0.883 | 21.617 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 264 | ASN | 0 | -0.090 | -0.035 | 14.144 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 265 | LEU | 0 | -0.025 | -0.014 | 16.722 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 266 | CYS | 0 | -0.081 | -0.019 | 17.332 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 267 | GLN | 0 | -0.029 | -0.018 | 13.429 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 268 | ALA | 0 | 0.044 | 0.018 | 17.382 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 269 | GLN | 0 | -0.017 | -0.027 | 19.051 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 270 | ASP | -1 | -0.819 | -0.888 | 17.784 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 271 | HIS | 0 | -0.031 | -0.010 | 20.543 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 272 | PHE | 0 | 0.062 | 0.017 | 21.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 273 | TYR | 0 | -0.074 | -0.047 | 26.018 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 274 | TRP | 0 | 0.062 | 0.046 | 29.361 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 275 | GLN | 0 | -0.015 | -0.007 | 32.113 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 276 | SER | 0 | 0.024 | 0.019 | 33.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |