FMODB ID: LN1M9
Calculation Name: 1VSC-A-Xray372
Preferred Name: Vascular cell adhesion protein 1
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1VSC
Chain ID: A
ChEMBL ID: CHEMBL3735
UniProt ID: P19320
Base Structure: X-ray
Registration Date: 2023-09-24
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 193 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1918331.098179 |
---|---|
FMO2-HF: Nuclear repulsion | 1840730.533185 |
FMO2-HF: Total energy | -77600.564994 |
FMO2-MP2: Total energy | -77823.422377 |
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:PHE)
Summations of interaction energy for
fragment #1(A:1:PHE)
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. |
-46.855 | -33.838 | 36.783 | -17.323 | -32.477 | -0.033 |
Interaction energy analysis for fragmet #1(A:1:PHE)
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 | ILE | 0 | 0.020 | 0.002 | 2.524 | -5.315 | -1.567 | 1.538 | -2.260 | -3.026 | -0.009 |
4 | A | 4 | GLU | -1 | -0.843 | -0.895 | 4.949 | -1.992 | -1.913 | -0.001 | -0.011 | -0.067 | 0.000 |
5 | A | 5 | THR | 0 | 0.005 | -0.014 | 8.395 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | THR | 0 | -0.052 | 0.004 | 11.049 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | PRO | 0 | 0.078 | 0.023 | 14.688 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLU | -1 | -0.808 | -0.905 | 13.032 | -1.010 | -1.010 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | SER | 0 | -0.015 | -0.012 | 14.118 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ARG | 1 | 0.866 | 0.906 | 16.506 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | TYR | 0 | 0.007 | -0.010 | 19.357 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LEU | 0 | 0.005 | 0.021 | 21.496 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ALA | 0 | -0.041 | -0.018 | 24.997 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLN | 0 | -0.012 | -0.004 | 26.931 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ILE | 0 | -0.040 | -0.029 | 29.381 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLY | 0 | -0.013 | -0.005 | 29.770 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ASP | -1 | -0.834 | -0.899 | 27.260 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | SER | 0 | -0.020 | -0.031 | 24.743 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | -0.005 | 0.018 | 20.692 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | SER | 0 | 0.014 | -0.002 | 18.516 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | LEU | 0 | -0.012 | 0.022 | 14.721 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | THR | 0 | -0.012 | -0.006 | 12.877 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | CYS | 0 | -0.026 | 0.001 | 7.258 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | SER | 0 | 0.033 | 0.008 | 7.428 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.014 | -0.023 | 2.260 | -1.279 | -0.747 | 2.348 | -0.844 | -2.035 | -0.003 |
26 | A | 26 | THR | 0 | -0.042 | -0.030 | 4.176 | 0.463 | 0.685 | -0.001 | -0.016 | -0.205 | 0.000 |
27 | A | 27 | GLY | 0 | -0.036 | -0.032 | 2.988 | -4.337 | -2.347 | 0.237 | -1.095 | -1.133 | -0.010 |
28 | A | 28 | CYS | 0 | -0.020 | -0.010 | 2.590 | -3.681 | 1.406 | 6.733 | -3.041 | -8.779 | 0.001 |
29 | A | 29 | GLU | -1 | -0.924 | -0.945 | 4.070 | 0.405 | 0.457 | 0.005 | -0.032 | -0.025 | 0.000 |
30 | A | 30 | SER | 0 | -0.015 | -0.023 | 7.329 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | PRO | 0 | -0.015 | 0.004 | 4.554 | 0.206 | 0.407 | -0.001 | -0.015 | -0.185 | 0.000 |
32 | A | 32 | PHE | 0 | -0.023 | -0.005 | 5.778 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | PHE | 0 | 0.011 | -0.006 | 5.437 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | SER | 0 | -0.034 | -0.012 | 7.745 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | TRP | 0 | 0.016 | -0.009 | 9.653 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ARG | 1 | 0.807 | 0.888 | 11.254 | 0.629 | 0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | THR | 0 | 0.008 | -0.012 | 14.640 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLN | 0 | 0.078 | 0.025 | 16.818 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | -0.055 | -0.025 | 18.074 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASP | -1 | -0.856 | -0.916 | 15.709 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | SER | 0 | 0.004 | 0.026 | 18.538 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | PRO | 0 | -0.011 | -0.019 | 19.896 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LEU | 0 | 0.029 | 0.017 | 15.903 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ASN | 0 | -0.077 | -0.022 | 19.943 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLY | 0 | 0.091 | 0.053 | 20.780 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LYS | 1 | 0.885 | 0.951 | 19.964 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | VAL | 0 | 0.030 | 0.019 | 13.506 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | THR | 0 | -0.063 | -0.036 | 15.226 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ASN | 0 | -0.015 | 0.004 | 11.069 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLU | -1 | -0.910 | -0.966 | 12.276 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLY | 0 | 0.069 | 0.047 | 11.987 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | THR | 0 | -0.056 | -0.022 | 7.044 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | THR | 0 | 0.024 | 0.008 | 7.614 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | SER | 0 | -0.012 | -0.002 | 9.480 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | THR | 0 | 0.019 | -0.002 | 10.935 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | -0.010 | 0.000 | 14.118 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | THR | 0 | 0.001 | -0.004 | 16.164 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | MET | 0 | -0.073 | -0.041 | 18.945 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASN | 0 | 0.006 | 0.025 | 22.556 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | PRO | 0 | -0.010 | 0.003 | 25.895 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | VAL | 0 | -0.018 | -0.003 | 24.109 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.060 | 0.003 | 26.444 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | PHE | 0 | 0.079 | 0.024 | 26.863 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLY | 0 | -0.047 | -0.016 | 26.068 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.006 | -0.032 | 22.087 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.756 | -0.813 | 22.642 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | HIS | 1 | 0.836 | 0.922 | 19.696 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | SER | 0 | 0.038 | 0.021 | 17.288 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | TYR | 0 | -0.034 | -0.031 | 15.077 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | -0.009 | -0.012 | 11.831 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | THR | 0 | -0.014 | -0.019 | 6.422 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ALA | 0 | 0.047 | 0.024 | 2.658 | -0.435 | 0.206 | 0.318 | -0.264 | -0.695 | -0.001 |
73 | A | 74 | THR | 0 | -0.030 | -0.029 | 2.557 | -5.147 | -2.937 | 1.566 | -1.571 | -2.205 | -0.019 |
74 | A | 76 | GLU | -1 | -0.778 | -0.885 | 4.135 | 4.917 | 5.387 | 0.004 | 0.050 | -0.523 | 0.001 |
75 | A | 77 | SER | 0 | -0.059 | -0.037 | 5.656 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ARG | 1 | 0.815 | 0.896 | 1.895 | -23.252 | -29.660 | 18.092 | -5.899 | -5.785 | 0.006 |
77 | A | 79 | LYS | 1 | 0.894 | 0.928 | 2.475 | -0.777 | 0.448 | 1.768 | -0.940 | -2.054 | -0.009 |
78 | A | 80 | LEU | 0 | -0.051 | -0.016 | 2.617 | -2.581 | 0.221 | 4.176 | -1.411 | -5.567 | 0.010 |
79 | A | 81 | GLU | -1 | -0.774 | -0.872 | 3.866 | -1.448 | -1.282 | 0.001 | 0.026 | -0.193 | 0.000 |
80 | A | 82 | LYS | 1 | 0.798 | 0.896 | 7.075 | 1.154 | 1.154 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | GLY | 0 | 0.007 | 0.008 | 9.442 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ILE | 0 | -0.027 | -0.013 | 12.994 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | GLN | 0 | 0.044 | 0.034 | 15.752 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | VAL | 0 | -0.030 | -0.018 | 18.801 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | GLU | -1 | -0.828 | -0.888 | 21.313 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | ILE | 0 | -0.029 | -0.024 | 24.966 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | TYR | 0 | 0.035 | 0.024 | 27.805 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | SER | 0 | -0.037 | -0.042 | 31.519 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | PHE | 0 | 0.060 | 0.017 | 34.388 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | PRO | 0 | 0.027 | 0.026 | 36.775 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | LYS | 1 | 0.813 | 0.888 | 38.601 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ASP | -1 | -0.853 | -0.911 | 42.397 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | PRO | 0 | -0.010 | -0.012 | 45.145 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | GLU | -1 | -0.951 | -0.966 | 47.510 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ILE | 0 | -0.030 | -0.034 | 50.805 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | HIS | 0 | 0.014 | 0.017 | 54.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | LEU | 0 | -0.001 | -0.011 | 56.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | SER | 0 | -0.036 | -0.035 | 60.518 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | GLY | 0 | -0.016 | -0.008 | 62.429 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | PRO | 0 | -0.033 | -0.006 | 65.485 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | LEU | 0 | 0.000 | 0.018 | 65.347 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | GLU | -1 | -0.770 | -0.881 | 68.104 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ALA | 0 | 0.009 | 0.000 | 70.802 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | GLY | 0 | -0.004 | 0.000 | 71.472 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | LYS | 1 | 0.793 | 0.884 | 69.232 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | PRO | 0 | -0.035 | -0.022 | 67.780 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | ILE | 0 | -0.017 | -0.008 | 63.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | THR | 0 | 0.012 | 0.008 | 59.275 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | VAL | 0 | -0.008 | 0.012 | 56.674 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | LYS | 1 | 0.835 | 0.904 | 52.259 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | CYS | 0 | -0.049 | -0.005 | 50.538 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | SER | 0 | 0.026 | 0.009 | 48.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | VAL | 0 | 0.040 | 0.013 | 43.134 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ALA | 0 | 0.017 | 0.016 | 43.158 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | ASP | -1 | -0.806 | -0.879 | 38.242 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | VAL | 0 | 0.003 | 0.013 | 37.544 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | TYR | 0 | -0.087 | -0.064 | 30.078 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | PRO | 0 | 0.031 | 0.008 | 32.799 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | PHE | 0 | 0.054 | 0.003 | 35.156 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ASP | -1 | -0.798 | -0.885 | 35.289 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | ARG | 1 | 0.733 | 0.828 | 33.176 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | LEU | 0 | -0.042 | -0.009 | 37.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | GLU | -1 | -0.788 | -0.877 | 41.048 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ILE | 0 | -0.036 | -0.016 | 44.495 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ASP | -1 | -0.784 | -0.890 | 47.244 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | LEU | 0 | -0.010 | -0.026 | 50.302 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | LEU | 0 | -0.014 | -0.002 | 51.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | LYS | 1 | 0.834 | 0.907 | 56.197 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | GLY | 0 | 0.003 | 0.003 | 57.929 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ASP | -1 | -0.909 | -0.953 | 56.121 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | HIS | 0 | -0.019 | -0.012 | 56.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | LEU | 0 | 0.028 | 0.014 | 51.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | MET | 0 | -0.084 | -0.033 | 56.094 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | LYS | 1 | 0.872 | 0.928 | 53.243 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | SER | 0 | -0.024 | -0.011 | 49.415 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | GLN | 0 | -0.078 | -0.051 | 47.896 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | GLU | -1 | -0.872 | -0.922 | 44.197 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | PHE | 0 | -0.022 | -0.030 | 42.388 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | LEU | 0 | 0.007 | 0.005 | 40.470 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | GLU | -1 | -0.954 | -0.954 | 40.925 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | ASP | -1 | -0.830 | -0.930 | 39.929 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ALA | 0 | -0.037 | -0.019 | 41.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | ASP | -1 | -0.844 | -0.909 | 37.541 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | ARG | 1 | 0.850 | 0.891 | 31.549 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | LYS | 1 | 0.781 | 0.876 | 28.856 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | SER | 0 | -0.008 | 0.007 | 34.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | LEU | 0 | -0.086 | -0.037 | 34.803 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | GLU | -1 | -0.879 | -0.934 | 38.548 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | THR | 0 | -0.035 | -0.029 | 42.294 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | LYS | 1 | 0.815 | 0.932 | 42.016 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | SER | 0 | -0.026 | -0.044 | 45.920 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | LEU | 0 | -0.036 | -0.009 | 49.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | GLU | -1 | -0.749 | -0.867 | 51.759 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | VAL | 0 | -0.040 | -0.014 | 55.406 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | THR | 0 | -0.005 | -0.020 | 58.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | PHE | 0 | -0.025 | -0.009 | 62.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | THR | 0 | 0.025 | 0.022 | 64.619 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | PRO | 0 | -0.008 | 0.017 | 66.526 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | VAL | 0 | 0.012 | 0.000 | 67.967 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ILE | 0 | 0.030 | 0.011 | 70.297 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | GLU | -1 | -0.855 | -0.948 | 70.027 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | ASP | -1 | -0.811 | -0.905 | 66.129 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ILE | 0 | -0.021 | 0.003 | 66.352 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | GLY | 0 | 0.018 | 0.026 | 66.113 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | LYS | 1 | 0.798 | 0.903 | 62.849 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | VAL | 0 | -0.006 | -0.018 | 57.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | LEU | 0 | -0.005 | 0.005 | 57.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | VAL | 0 | -0.012 | -0.006 | 52.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | ARG | 1 | 0.911 | 0.945 | 47.453 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | ALA | 0 | 0.023 | 0.018 | 43.598 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | LYS | 1 | 0.780 | 0.870 | 42.510 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | LEU | 0 | 0.039 | 0.010 | 35.582 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | HIS | 0 | 0.004 | -0.001 | 36.528 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ILE | 0 | 0.007 | -0.002 | 32.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | ASP | -1 | -0.852 | -0.924 | 31.069 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | GLU | -1 | -0.823 | -0.875 | 30.471 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | MET | 0 | -0.127 | -0.062 | 27.696 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | ASP | -1 | -0.832 | -0.904 | 32.847 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | SER | 0 | -0.102 | -0.049 | 36.190 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | VAL | 0 | -0.068 | -0.038 | 39.415 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | PRO | 0 | 0.004 | 0.004 | 38.654 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | THR | 0 | 0.020 | 0.021 | 36.605 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | VAL | 0 | -0.045 | -0.028 | 38.998 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | ARG | 1 | 0.828 | 0.924 | 39.244 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | GLN | 0 | 0.019 | -0.002 | 44.422 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | ALA | 0 | 0.014 | 0.031 | 48.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | VAL | 0 | 0.006 | -0.018 | 51.183 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | LYS | 1 | 0.905 | 0.955 | 54.936 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | GLU | -1 | -0.826 | -0.900 | 58.356 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | LEU | 0 | -0.043 | -0.028 | 61.668 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | GLN | 0 | -0.042 | -0.035 | 64.590 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | VAL | 0 | 0.024 | 0.003 | 67.075 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | ASP | -1 | -1.010 | -0.992 | 70.540 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |