FMODB ID: KG7K3
Calculation Name: 2AH5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2AH5
Chain ID: A
UniProt ID: A0A0H2
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 210 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2460396.361344 |
---|---|
FMO2-HF: Nuclear repulsion | 2378856.646492 |
FMO2-HF: Total energy | -81539.714852 |
FMO2-MP2: Total energy | -81780.092036 |
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: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. |
-26.213 | -14.512 | 7.359 | -6.573 | -12.488 | -0.056 |
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 | SER | 0 | -0.041 | -0.014 | 3.577 | -2.837 | -0.826 | 0.003 | -0.862 | -1.152 | 0.002 |
4 | A | 4 | ILE | 0 | -0.040 | 0.000 | 2.467 | -1.087 | 0.042 | 0.911 | -0.702 | -1.338 | -0.001 |
5 | A | 5 | THR | 0 | -0.001 | -0.017 | 5.638 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ALA | 0 | -0.003 | 0.005 | 8.561 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ILE | 0 | 0.004 | 0.014 | 7.433 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.028 | -0.017 | 10.087 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PHE | 0 | 0.050 | 0.015 | 12.479 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASP | -1 | -0.686 | -0.825 | 15.056 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | -0.051 | -0.038 | 18.062 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASP | -1 | -0.783 | -0.862 | 21.002 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | GLY | 0 | 0.019 | 0.021 | 22.044 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | THR | 0 | -0.022 | -0.023 | 16.135 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LEU | 0 | 0.015 | 0.009 | 16.688 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | VAL | 0 | 0.000 | -0.024 | 19.880 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ASP | -1 | -0.773 | -0.849 | 23.597 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | SER | 0 | -0.041 | -0.073 | 25.994 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | SER | 0 | -0.034 | -0.049 | 28.392 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ILE | 0 | -0.008 | -0.003 | 30.163 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLY | 0 | 0.060 | 0.031 | 32.762 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ILE | 0 | -0.063 | -0.025 | 28.527 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | HIS | 0 | 0.006 | 0.004 | 33.004 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASN | 0 | -0.028 | -0.040 | 35.222 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ALA | 0 | 0.008 | 0.018 | 35.800 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PHE | 0 | 0.003 | -0.005 | 32.817 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | THR | 0 | -0.022 | -0.010 | 38.223 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | TYR | 0 | -0.085 | -0.060 | 40.900 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | THR | 0 | -0.001 | -0.015 | 40.280 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PHE | 0 | 0.034 | 0.000 | 39.168 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LYS | 1 | 0.846 | 0.923 | 44.327 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLU | -1 | -0.856 | -0.895 | 45.900 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LEU | 0 | -0.042 | -0.022 | 44.060 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLY | 0 | -0.034 | 0.006 | 48.061 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.044 | -0.024 | 45.215 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | PRO | 0 | -0.017 | -0.019 | 46.325 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | SER | 0 | 0.013 | 0.004 | 41.067 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | PRO | 0 | -0.015 | 0.004 | 38.698 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ASP | -1 | -0.803 | -0.888 | 37.653 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | 0.040 | 0.004 | 35.633 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LYS | 1 | 0.885 | 0.948 | 32.803 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | THR | 0 | 0.005 | -0.023 | 32.943 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.004 | 0.004 | 33.733 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ARG | 1 | 0.961 | 0.972 | 29.343 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLY | 0 | 0.009 | 0.021 | 29.204 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | PHE | 0 | -0.033 | -0.027 | 29.692 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | MET | 0 | -0.103 | -0.033 | 27.642 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLY | 0 | 0.074 | 0.032 | 25.075 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | PRO | 0 | -0.044 | -0.009 | 25.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | PRO | 0 | 0.027 | 0.017 | 27.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | 0.023 | 0.015 | 30.029 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLU | -1 | -0.884 | -0.958 | 33.205 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | SER | 0 | -0.012 | -0.007 | 31.888 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | SER | 0 | 0.005 | 0.007 | 32.159 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | PHE | 0 | 0.034 | 0.016 | 34.512 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | -0.015 | -0.008 | 37.063 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | THR | 0 | -0.108 | -0.061 | 35.195 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | CYS | 0 | -0.082 | -0.038 | 38.394 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | LEU | 0 | 0.009 | 0.021 | 41.355 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | 0.027 | 0.020 | 43.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.989 | 0.983 | 42.384 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ASP | -1 | -0.952 | -0.989 | 43.917 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLN | 0 | 0.007 | -0.008 | 45.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ILE | 0 | -0.035 | 0.009 | 38.853 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | SER | 0 | 0.028 | 0.007 | 40.942 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.902 | -0.939 | 42.224 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ALA | 0 | 0.044 | 0.017 | 41.088 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | -0.005 | -0.006 | 36.915 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.035 | -0.016 | 39.063 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ILE | 0 | 0.013 | 0.011 | 41.444 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | TYR | 0 | 0.060 | 0.040 | 32.997 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ARG | 1 | 0.868 | 0.902 | 31.985 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | SER | 0 | -0.100 | -0.055 | 37.994 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | TYR | 0 | -0.025 | -0.021 | 37.646 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | TYR | 0 | 0.039 | 0.004 | 30.244 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | LYS | 1 | 0.846 | 0.923 | 33.148 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ALA | 0 | -0.014 | 0.002 | 36.860 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LYS | 1 | 0.857 | 0.916 | 38.451 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | 0.007 | 0.004 | 35.482 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ILE | 0 | -0.038 | -0.012 | 31.080 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | TYR | 0 | -0.006 | -0.011 | 31.711 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.825 | -0.858 | 33.909 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ALA | 0 | -0.002 | -0.010 | 28.651 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | -0.049 | -0.010 | 27.845 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | LEU | 0 | 0.038 | 0.022 | 22.659 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | PHE | 0 | 0.006 | 0.015 | 21.294 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | PRO | 0 | 0.010 | -0.018 | 22.518 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLN | 0 | -0.066 | -0.043 | 18.436 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ILE | 0 | 0.003 | 0.022 | 17.735 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ILE | 0 | -0.004 | 0.003 | 17.976 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ASP | -1 | -0.811 | -0.908 | 16.917 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LEU | 0 | -0.024 | -0.006 | 11.616 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | LEU | 0 | -0.014 | -0.012 | 13.572 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLU | -1 | -0.922 | -0.945 | 15.043 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLU | -1 | -0.934 | -0.966 | 11.266 | -1.101 | -1.101 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LEU | 0 | -0.024 | -0.011 | 8.370 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | SER | 0 | -0.014 | -0.033 | 11.087 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | SER | 0 | -0.087 | -0.034 | 11.872 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | SER | 0 | -0.073 | -0.045 | 7.930 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | TYR | 0 | -0.075 | -0.035 | 4.144 | -0.721 | -0.562 | -0.001 | -0.014 | -0.144 | 0.000 |
101 | A | 101 | PRO | 0 | 0.008 | 0.041 | 10.944 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LEU | 0 | 0.004 | -0.005 | 11.993 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | TYR | 0 | -0.054 | -0.025 | 13.877 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ILE | 0 | -0.025 | -0.002 | 15.719 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | THR | 0 | 0.005 | -0.005 | 16.594 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | THR | 0 | -0.025 | -0.019 | 18.845 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | THR | 0 | 0.052 | 0.020 | 21.752 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | LYS | 1 | 0.756 | 0.868 | 24.648 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ASP | -1 | -0.741 | -0.830 | 26.462 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | THR | 0 | 0.036 | 0.020 | 26.019 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | SER | 0 | -0.009 | -0.008 | 27.568 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | THR | 0 | 0.003 | -0.019 | 29.840 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ALA | 0 | 0.038 | 0.022 | 24.374 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLN | 0 | -0.002 | 0.010 | 25.775 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ASP | -1 | -0.863 | -0.940 | 27.218 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | MET | 0 | -0.017 | 0.006 | 26.151 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ALA | 0 | 0.034 | 0.015 | 23.805 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LYS | 1 | 0.857 | 0.917 | 25.449 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.042 | -0.029 | 28.276 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.039 | -0.011 | 26.134 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | GLU | -1 | -0.964 | -0.972 | 26.366 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ILE | 0 | 0.038 | 0.014 | 21.119 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | HIS | 0 | -0.030 | -0.025 | 21.792 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | HIS | 0 | -0.031 | -0.021 | 21.953 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | PHE | 0 | -0.003 | 0.011 | 18.035 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | PHE | 0 | -0.046 | -0.025 | 16.218 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ASP | -1 | -0.828 | -0.909 | 17.469 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLY | 0 | -0.046 | -0.036 | 19.345 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ILE | 0 | -0.054 | -0.029 | 19.630 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | TYR | 0 | -0.031 | -0.035 | 19.528 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | GLY | 0 | 0.040 | 0.005 | 22.083 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | SER | 0 | -0.024 | -0.023 | 24.735 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | SER | 0 | -0.055 | -0.044 | 26.903 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PRO | 0 | -0.022 | -0.031 | 29.406 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLU | -1 | -0.919 | -0.947 | 25.942 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ALA | 0 | 0.005 | 0.000 | 24.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | PRO | 0 | -0.024 | 0.000 | 26.079 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | HIS | 0 | -0.025 | -0.018 | 24.382 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | LYS | 1 | 0.823 | 0.885 | 18.514 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ALA | 0 | 0.045 | 0.022 | 18.810 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ASP | -1 | -0.847 | -0.914 | 19.682 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | VAL | 0 | -0.018 | -0.001 | 20.041 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ILE | 0 | -0.013 | 0.002 | 14.810 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | HIS | 0 | 0.018 | -0.003 | 17.246 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | GLN | 0 | -0.025 | -0.007 | 19.100 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ALA | 0 | 0.006 | 0.016 | 17.051 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | LEU | 0 | -0.012 | -0.010 | 12.647 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | GLN | 0 | -0.029 | -0.018 | 16.506 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | THR | 0 | -0.065 | -0.033 | 19.802 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | HIS | 0 | -0.010 | 0.016 | 17.116 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | GLN | 0 | -0.099 | -0.038 | 17.449 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | LEU | 0 | -0.024 | 0.001 | 12.503 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ALA | 0 | -0.008 | -0.008 | 12.490 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | PRO | 0 | 0.025 | 0.008 | 11.609 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLU | -1 | -0.870 | -0.953 | 8.360 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLN | 0 | -0.036 | -0.016 | 6.745 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ALA | 0 | 0.028 | 0.024 | 8.379 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | ILE | 0 | -0.008 | -0.002 | 5.072 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ILE | 0 | -0.005 | 0.007 | 8.157 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ILE | 0 | -0.023 | -0.008 | 9.497 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | GLY | 0 | 0.035 | 0.003 | 12.265 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ASP | -1 | -0.749 | -0.868 | 15.677 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | THR | 0 | -0.002 | -0.025 | 18.586 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | LYS | 1 | 0.858 | 0.893 | 18.490 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | PHE | 0 | 0.014 | -0.006 | 19.561 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ASP | -1 | -0.743 | -0.835 | 15.879 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | MET | 0 | -0.040 | -0.011 | 13.490 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | LEU | 0 | -0.055 | -0.030 | 15.493 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLY | 0 | 0.065 | 0.042 | 17.512 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ALA | 0 | -0.005 | 0.008 | 11.821 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | ARG | 1 | 0.924 | 0.968 | 13.438 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | GLU | -1 | -0.985 | -1.013 | 14.989 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | THR | 0 | -0.050 | -0.041 | 14.860 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | -0.016 | -0.001 | 12.859 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ILE | 0 | -0.043 | 0.015 | 9.633 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLN | 0 | 0.039 | 0.020 | 2.646 | -2.129 | -1.142 | 0.087 | -0.458 | -0.617 | -0.003 |
177 | A | 177 | LYS | 1 | 0.799 | 0.877 | 7.701 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | LEU | 0 | -0.013 | 0.005 | 7.094 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ALA | 0 | 0.004 | -0.003 | 10.156 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ILE | 0 | -0.012 | -0.002 | 13.522 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | THR | 0 | 0.002 | -0.027 | 15.796 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TRP | 0 | -0.080 | -0.030 | 14.671 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.012 | 0.011 | 20.733 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PHE | 0 | -0.080 | -0.041 | 22.105 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | GLY | 0 | -0.019 | 0.010 | 22.140 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | GLU | -1 | -0.939 | -0.968 | 22.417 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | GLN | 0 | 0.026 | -0.010 | 18.347 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ALA | 0 | -0.023 | -0.019 | 19.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | ASP | -1 | -0.820 | -0.893 | 21.515 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | LEU | 0 | 0.000 | 0.008 | 16.688 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | LEU | 0 | 0.028 | 0.001 | 15.279 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | ASN | 0 | -0.071 | -0.023 | 17.254 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | TYR | 0 | -0.021 | -0.008 | 16.262 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | GLN | 0 | -0.081 | -0.034 | 13.374 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | PRO | 0 | 0.004 | 0.008 | 11.161 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | ASP | -1 | -0.822 | -0.905 | 5.895 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | TYR | 0 | -0.034 | -0.023 | 6.429 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ILE | 0 | -0.029 | -0.018 | 8.437 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | ALA | 0 | 0.000 | 0.013 | 11.987 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | HIS | 0 | -0.006 | -0.016 | 14.064 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | LYS | 1 | 0.856 | 0.905 | 16.215 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | PRO | 0 | 0.050 | 0.027 | 14.988 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | LEU | 0 | 0.041 | 0.011 | 13.350 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | GLU | -1 | -0.839 | -0.895 | 11.933 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | VAL | 0 | 0.002 | 0.001 | 9.370 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | LEU | 0 | 0.022 | 0.015 | 7.787 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | ALA | 0 | -0.022 | -0.011 | 6.457 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | TYR | 0 | -0.051 | -0.014 | 2.677 | -3.023 | -0.655 | 0.891 | -1.090 | -2.170 | -0.009 |
209 | A | 209 | PHE | 0 | 0.018 | -0.003 | 2.226 | -5.573 | -2.558 | 2.190 | -2.237 | -2.968 | -0.021 |
210 | A | 210 | GLN | 0 | -0.057 | -0.015 | 2.458 | -3.572 | -1.540 | 3.278 | -1.210 | -4.099 | -0.024 |