![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: L7L39
Calculation Name: 1VI5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1VI5
Chain ID: A
UniProt ID: O29132
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 198 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2280394.636563 |
---|---|
FMO2-HF: Nuclear repulsion | 2203536.132383 |
FMO2-HF: Total energy | -76858.504181 |
FMO2-MP2: Total energy | -77086.048549 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039344/ligand_interaction/ligand_F039344.png)
Ligand Interaction
![ligand interaction](./Kdata/F039344/ligand_interaction/ligand_interaction_F039344.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:5:GLU)
Summations of interaction energy for
fragment #1(A:5:GLU)
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. |
-30.606 | -28.749 | -0.022 | -0.735 | -1.1 | 0.003 |
Interaction energy analysis for fragmet #1(A:5:GLU)
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 | 7 | GLU | -1 | -0.911 | -0.949 | 3.817 | 27.606 | 29.290 | -0.020 | -0.723 | -0.941 | 0.003 |
4 | A | 8 | TYR | 0 | -0.026 | -0.005 | 5.257 | -2.713 | -2.619 | -0.001 | -0.004 | -0.089 | 0.000 |
5 | A | 9 | LEU | 0 | -0.051 | -0.027 | 9.498 | -1.029 | -1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | VAL | 0 | 0.002 | 0.000 | 12.707 | -1.366 | -1.366 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | PRO | 0 | 0.046 | 0.024 | 11.104 | 1.869 | 1.869 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | PRO | 0 | 0.023 | -0.001 | 8.066 | -1.404 | -1.404 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | ASP | -1 | -0.858 | -0.931 | 11.233 | 18.333 | 18.333 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ASP | -1 | -0.863 | -0.922 | 14.332 | 15.314 | 15.314 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | TYR | 0 | -0.064 | -0.075 | 12.205 | -1.552 | -1.552 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | LEU | 0 | -0.033 | -0.025 | 12.867 | -0.988 | -0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | ALA | 0 | -0.032 | -0.018 | 16.537 | -0.874 | -0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | ALA | 0 | -0.029 | -0.014 | 18.956 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | GLY | 0 | -0.030 | -0.012 | 19.566 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | VAL | 0 | -0.032 | -0.017 | 16.354 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | HIS | 0 | 0.049 | 0.023 | 15.833 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | ILE | 0 | -0.070 | -0.021 | 17.756 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | GLY | 0 | 0.081 | 0.058 | 21.183 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | THR | 0 | -0.008 | -0.029 | 23.077 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | GLN | 0 | 0.015 | -0.016 | 25.884 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | ILE | 0 | 0.006 | 0.014 | 28.292 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | LYS | 1 | 0.926 | 0.989 | 21.709 | -13.004 | -13.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | THR | 0 | -0.011 | 0.000 | 25.952 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | GLY | 0 | 0.011 | -0.008 | 25.294 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | ASP | -1 | -0.818 | -0.898 | 24.632 | 12.033 | 12.033 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | MET | 0 | 0.002 | 0.013 | 20.879 | 0.846 | 0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | LYS | 1 | 0.932 | 0.973 | 20.560 | -13.419 | -13.419 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | LYS | 1 | 0.887 | 0.942 | 17.779 | -15.212 | -15.212 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | PHE | 0 | 0.015 | -0.003 | 16.131 | 1.230 | 1.230 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | ILE | 0 | -0.052 | -0.015 | 16.515 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | PHE | 0 | -0.001 | 0.017 | 11.159 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | LYS | 1 | 0.933 | 0.972 | 15.339 | -14.252 | -14.252 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | VAL | 0 | 0.012 | 0.002 | 18.165 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | ARG | 1 | 0.873 | 0.921 | 20.340 | -12.193 | -12.193 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | GLN | 0 | 0.028 | 0.008 | 22.436 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | ASP | -1 | -0.820 | -0.892 | 25.048 | 11.426 | 11.426 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | GLY | 0 | 0.041 | 0.015 | 26.114 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | LEU | 0 | -0.066 | -0.007 | 24.165 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | TYR | 0 | -0.007 | -0.020 | 21.538 | 0.715 | 0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | VAL | 0 | -0.013 | -0.002 | 15.963 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | LEU | 0 | -0.014 | -0.009 | 17.034 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | ASP | -1 | -0.825 | -0.923 | 10.651 | 26.689 | 26.689 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | ILE | 0 | 0.063 | 0.025 | 10.757 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | ARG | 1 | 0.850 | 0.941 | 4.668 | -45.975 | -45.896 | -0.001 | -0.008 | -0.070 | 0.000 |
46 | A | 50 | LYS | 1 | 0.849 | 0.914 | 9.431 | -26.675 | -26.675 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | LEU | 0 | -0.014 | 0.004 | 12.602 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | ASP | -1 | -0.688 | -0.793 | 10.842 | 24.929 | 24.929 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | GLU | -1 | -0.827 | -0.906 | 9.242 | 31.101 | 31.101 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | ARG | 1 | 0.877 | 0.922 | 13.031 | -18.531 | -18.531 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | ILE | 0 | 0.019 | 0.023 | 16.170 | -1.102 | -1.102 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | ARG | 1 | 0.863 | 0.908 | 10.193 | -28.197 | -28.197 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | VAL | 0 | -0.045 | -0.024 | 15.479 | -0.778 | -0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | ALA | 0 | 0.016 | 0.002 | 17.968 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | ALA | 0 | 0.023 | 0.025 | 19.781 | -0.770 | -0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | LYS | 1 | 0.972 | 0.981 | 19.628 | -15.570 | -15.570 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | PHE | 0 | -0.041 | -0.015 | 21.501 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | LEU | 0 | 0.041 | -0.001 | 23.671 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | SER | 0 | -0.075 | -0.036 | 24.398 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | ARG | 1 | 0.893 | 0.942 | 24.835 | -12.430 | -12.430 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | TYR | 0 | 0.007 | 0.025 | 27.982 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | GLU | -1 | -0.831 | -0.898 | 31.048 | 8.656 | 8.656 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | PRO | 0 | 0.002 | -0.019 | 33.068 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | SER | 0 | 0.038 | 0.021 | 34.190 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | LYS | 1 | 0.807 | 0.901 | 34.936 | -8.603 | -8.603 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | ILE | 0 | -0.026 | -0.003 | 29.632 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | LEU | 0 | 0.009 | 0.013 | 33.245 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | LEU | 0 | -0.037 | -0.012 | 29.140 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | VAL | 0 | -0.026 | -0.019 | 32.307 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | ALA | 0 | -0.004 | -0.012 | 32.089 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | ALA | 0 | 0.023 | 0.033 | 33.920 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | ARG | 1 | 0.789 | 0.887 | 29.887 | -10.357 | -10.357 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | GLN | 0 | 0.082 | 0.038 | 33.873 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | TYR | 0 | -0.051 | -0.038 | 30.662 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | ALA | 0 | 0.016 | 0.004 | 30.368 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | HIS | 0 | -0.013 | -0.004 | 31.351 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | LYS | 1 | 0.826 | 0.937 | 32.013 | -9.275 | -9.275 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | PRO | 0 | 0.021 | 0.010 | 27.823 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | VAL | 0 | 0.030 | 0.019 | 29.846 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | GLN | 0 | 0.000 | 0.011 | 31.391 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | MET | 0 | -0.006 | -0.008 | 30.330 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | PHE | 0 | 0.011 | -0.005 | 25.554 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | SER | 0 | 0.005 | -0.008 | 29.542 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | LYS | 1 | 0.869 | 0.966 | 32.898 | -9.118 | -9.118 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | VAL | 0 | -0.035 | -0.011 | 27.655 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | VAL | 0 | -0.012 | -0.004 | 27.786 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | GLY | 0 | 0.048 | 0.014 | 30.664 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | SER | 0 | -0.053 | -0.013 | 32.089 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | ASP | -1 | -0.764 | -0.863 | 34.093 | 8.047 | 8.047 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | TYR | 0 | -0.068 | -0.058 | 34.809 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | ILE | 0 | 0.028 | 0.019 | 36.413 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | VAL | 0 | -0.027 | -0.008 | 35.022 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | GLY | 0 | 0.005 | 0.008 | 37.663 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | ARG | 1 | 0.922 | 0.945 | 39.331 | -6.874 | -6.874 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | PHE | 0 | 0.061 | 0.029 | 38.419 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | ILE | 0 | -0.024 | -0.004 | 41.358 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | PRO | 0 | -0.045 | -0.018 | 44.254 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | GLY | 0 | 0.033 | 0.009 | 44.500 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | THR | 0 | -0.051 | -0.055 | 41.560 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | LEU | 0 | -0.016 | -0.013 | 38.128 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | THR | 0 | -0.032 | -0.023 | 42.487 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | ASN | 0 | -0.022 | -0.008 | 45.058 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | PRO | 0 | 0.049 | 0.016 | 48.291 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | MET | 0 | -0.057 | -0.024 | 49.487 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | LEU | 0 | -0.081 | -0.010 | 46.811 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | SER | 0 | -0.040 | -0.049 | 49.992 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | GLU | -1 | -0.850 | -0.926 | 45.147 | 6.742 | 6.742 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | TYR | 0 | -0.082 | -0.046 | 44.736 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | ARG | 1 | 0.797 | 0.878 | 40.317 | -7.757 | -7.757 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | GLU | -1 | -0.866 | -0.913 | 41.023 | 7.364 | 7.364 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | PRO | 0 | -0.048 | -0.003 | 35.678 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | GLU | -1 | -0.832 | -0.929 | 34.237 | 9.022 | 9.022 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | VAL | 0 | -0.051 | -0.030 | 28.881 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | VAL | 0 | 0.034 | 0.032 | 32.062 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | PHE | 0 | -0.047 | -0.029 | 24.991 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | VAL | 0 | 0.013 | 0.014 | 29.824 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | ASN | 0 | -0.011 | -0.016 | 28.266 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | ASP | -1 | -0.749 | -0.877 | 28.049 | 10.657 | 10.657 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | PRO | 0 | 0.049 | 0.032 | 28.236 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | ALA | 0 | -0.058 | -0.018 | 31.186 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | ILE | 0 | -0.049 | -0.040 | 33.125 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | ASP | -1 | -0.757 | -0.885 | 32.512 | 9.229 | 9.229 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | LYS | 1 | 1.010 | 0.998 | 35.116 | -8.115 | -8.115 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | GLN | 0 | -0.074 | -0.030 | 36.307 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | ALA | 0 | 0.031 | 0.015 | 35.787 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | VAL | 0 | 0.000 | -0.001 | 32.495 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | SER | 0 | -0.015 | -0.016 | 35.207 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | GLU | -1 | -0.721 | -0.839 | 38.383 | 7.485 | 7.485 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | ALA | 0 | 0.009 | 0.013 | 34.909 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | THR | 0 | 0.016 | 0.006 | 35.221 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | ALA | 0 | -0.081 | -0.037 | 36.776 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | VAL | 0 | -0.022 | -0.011 | 39.235 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | GLY | 0 | -0.019 | 0.006 | 36.503 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | ILE | 0 | -0.073 | -0.024 | 33.896 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | PRO | 0 | -0.010 | -0.004 | 29.164 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | VAL | 0 | 0.020 | 0.000 | 29.715 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | VAL | 0 | -0.035 | -0.027 | 24.520 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | ALA | 0 | 0.037 | 0.005 | 25.653 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | LEU | 0 | -0.027 | 0.013 | 22.731 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | CYS | 0 | -0.089 | -0.047 | 23.027 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ASP | -1 | -0.673 | -0.827 | 22.435 | 13.016 | 13.016 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | SER | 0 | -0.039 | -0.054 | 22.787 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | ASN | 0 | 0.016 | 0.001 | 23.996 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | ASN | 0 | -0.021 | -0.016 | 26.385 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | SER | 0 | 0.013 | 0.018 | 26.719 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | SER | 0 | -0.089 | -0.079 | 25.414 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | ALA | 0 | 0.007 | -0.017 | 27.550 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | ASP | -1 | -0.876 | -0.922 | 30.653 | 9.514 | 9.514 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | VAL | 0 | -0.064 | -0.027 | 25.987 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | ASP | -1 | -0.800 | -0.877 | 26.917 | 11.183 | 11.183 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | LEU | 0 | -0.076 | -0.040 | 20.274 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | VAL | 0 | -0.013 | -0.014 | 21.086 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | ILE | 0 | 0.017 | 0.014 | 19.214 | 1.072 | 1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | PRO | 0 | -0.045 | -0.017 | 16.739 | -0.641 | -0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | THR | 0 | 0.053 | -0.005 | 17.988 | 1.084 | 1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 160 | ASN | 0 | 0.029 | 0.047 | 20.102 | -1.075 | -1.075 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 161 | ASN | 0 | -0.013 | -0.015 | 22.729 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 162 | LYS | 1 | 0.787 | 0.854 | 25.658 | -11.582 | -11.582 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 163 | GLY | 0 | -0.011 | -0.005 | 25.922 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 164 | ARG | 1 | 0.860 | 0.921 | 26.624 | -9.726 | -9.726 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 165 | ARG | 1 | 0.848 | 0.897 | 22.506 | -12.042 | -12.042 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 166 | ALA | 0 | -0.008 | 0.010 | 22.060 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 167 | LEU | 0 | 0.023 | 0.006 | 22.623 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 168 | ALA | 0 | -0.001 | 0.012 | 24.708 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 169 | ILE | 0 | 0.034 | 0.012 | 18.137 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 170 | VAL | 0 | 0.019 | 0.013 | 19.378 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 171 | TYR | 0 | 0.019 | -0.006 | 21.358 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 172 | TRP | 0 | -0.024 | -0.017 | 19.058 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 173 | LEU | 0 | 0.000 | 0.001 | 16.690 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 174 | LEU | 0 | -0.041 | -0.011 | 20.465 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 175 | ALA | 0 | 0.016 | 0.004 | 22.178 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 176 | ARG | 1 | 0.803 | 0.910 | 15.879 | -16.873 | -16.873 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 177 | GLU | -1 | -0.770 | -0.888 | 17.739 | 17.652 | 17.652 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 178 | ILE | 0 | -0.008 | 0.008 | 20.986 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 179 | ALA | 0 | -0.008 | 0.003 | 24.279 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 180 | LYS | 1 | 0.889 | 0.925 | 16.274 | -18.122 | -18.122 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 181 | ILE | 0 | -0.092 | -0.038 | 20.503 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 182 | ARG | 1 | 0.810 | 0.894 | 23.689 | -11.040 | -11.040 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 183 | GLY | 0 | -0.005 | 0.021 | 25.879 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 184 | GLN | 0 | -0.088 | -0.046 | 27.098 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 185 | ASP | -1 | -0.911 | -0.959 | 27.216 | 10.699 | 10.699 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 186 | PHE | 0 | -0.031 | -0.028 | 24.135 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 187 | THR | 0 | 0.012 | 0.000 | 26.168 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 188 | TYR | 0 | 0.000 | 0.025 | 27.308 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 189 | SER | 0 | 0.003 | -0.012 | 25.039 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 190 | ILE | 0 | 0.023 | -0.004 | 20.264 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 191 | GLU | -1 | -0.773 | -0.881 | 24.817 | 11.470 | 11.470 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 192 | ASP | -1 | -0.831 | -0.878 | 28.049 | 9.771 | 9.771 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 193 | PHE | 0 | -0.007 | -0.016 | 26.758 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 194 | GLU | -1 | -0.831 | -0.909 | 27.128 | 10.792 | 10.792 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 195 | ALA | 0 | -0.018 | -0.006 | 29.519 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 196 | GLU | -1 | -0.821 | -0.895 | 32.709 | 8.557 | 8.557 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 197 | LEU | 0 | -0.010 | -0.009 | 33.165 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 198 | GLU | -1 | -0.925 | -0.955 | 36.908 | 6.964 | 6.964 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 199 | GLY | 0 | 0.016 | 0.004 | 40.183 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 200 | GLY | 0 | -0.045 | -0.017 | 36.947 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 201 | SER | 0 | -0.021 | -0.010 | 34.412 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 202 | HIS | 1 | 0.892 | 0.930 | 36.468 | -7.884 | -7.884 | 0.000 | 0.000 | 0.000 | 0.000 |