![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YY492
Calculation Name: 3FFV-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3FFV
Chain ID: A
UniProt ID: P0A8U0
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.
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 | 180 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2008276.387557 |
---|---|
FMO2-HF: Nuclear repulsion | 1935610.124112 |
FMO2-HF: Total energy | -72666.263445 |
FMO2-MP2: Total energy | -72878.585585 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020930/ligand_interaction/ligand_F020930.png)
Ligand Interaction
![ligand interaction](./Kdata/F020930/ligand_interaction/ligand_interaction_F020930.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-0.836 | 1.093 | -0.023 | -0.82 | -1.085 | 0.001 |
Interaction energy analysis for fragmet #1(A:1:MET)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 3 | ASP | -1 | -0.801 | -0.893 | 3.823 | 0.161 | 2.090 | -0.023 | -0.820 | -1.085 | 0.001 |
4 | A | 4 | LEU | 0 | 0.028 | -0.015 | 6.060 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | THR | 0 | -0.036 | -0.015 | 9.106 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ALA | 0 | 0.016 | 0.009 | 7.109 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLN | 0 | -0.070 | -0.046 | 9.031 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ALA | 0 | 0.027 | 0.020 | 10.651 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LEU | 0 | -0.017 | 0.001 | 12.288 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LYS | 1 | 0.971 | 0.994 | 8.796 | 1.919 | 1.919 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.842 | -0.905 | 13.858 | -1.001 | -1.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PHE | 0 | -0.059 | -0.035 | 16.250 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | THR | 0 | 0.030 | -0.007 | 16.245 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ALA | 0 | 0.012 | 0.009 | 17.643 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.879 | 0.938 | 18.794 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | TYR | 0 | -0.016 | -0.014 | 21.649 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | CYS | 0 | -0.023 | -0.027 | 21.162 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ASP | -1 | -0.895 | -0.937 | 23.244 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ALA | 0 | -0.056 | -0.028 | 25.562 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | TRP | 0 | 0.052 | 0.019 | 26.503 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | HIS | 0 | -0.010 | 0.011 | 27.760 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLU | -1 | -0.913 | -0.954 | 29.567 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLU | -1 | -0.963 | -0.967 | 31.585 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | HIS | 0 | -0.044 | -0.027 | 32.045 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LYS | 1 | 0.732 | 0.862 | 32.356 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | SER | 0 | -0.047 | -0.036 | 30.564 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | TRP | 0 | 0.022 | 0.012 | 21.544 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | PRO | 0 | 0.016 | 0.000 | 24.076 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LEU | 0 | -0.005 | 0.003 | 27.330 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | SER | 0 | -0.032 | -0.021 | 28.136 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLU | -1 | -0.855 | -0.944 | 30.172 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLU | -1 | -0.984 | -0.991 | 30.032 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LEU | 0 | -0.021 | -0.002 | 25.153 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | TYR | 0 | -0.068 | -0.020 | 29.175 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLY | 0 | -0.014 | -0.005 | 31.923 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.043 | -0.014 | 26.512 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | PRO | 0 | -0.017 | -0.013 | 26.728 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | SER | 0 | 0.038 | -0.005 | 21.798 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | -0.024 | -0.011 | 19.388 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | CYS | 0 | -0.044 | -0.007 | 20.190 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ILE | 0 | -0.014 | 0.009 | 22.186 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ILE | 0 | -0.037 | 0.002 | 25.174 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | SER | 0 | -0.040 | -0.039 | 27.473 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | THR | 0 | -0.001 | -0.004 | 30.983 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | -0.027 | -0.005 | 33.301 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.931 | -0.981 | 36.551 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ASP | -1 | -0.956 | -0.969 | 37.158 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ALA | 0 | 0.060 | 0.034 | 33.050 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | VAL | 0 | -0.027 | -0.015 | 27.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | TYR | 0 | 0.007 | 0.019 | 28.874 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | TRP | 0 | -0.022 | -0.011 | 20.326 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLN | 0 | 0.001 | -0.007 | 19.919 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PRO | 0 | 0.003 | 0.004 | 16.434 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLN | 0 | -0.034 | -0.014 | 16.920 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | PRO | 0 | -0.021 | -0.024 | 12.667 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | PHE | 0 | 0.012 | 0.029 | 11.134 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | THR | 0 | -0.069 | -0.071 | 12.193 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLY | 0 | 0.067 | 0.029 | 13.392 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLU | -1 | -0.901 | -0.944 | 11.611 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLN | 0 | -0.050 | -0.030 | 7.085 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ASN | 0 | -0.013 | -0.013 | 8.495 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | VAL | 0 | 0.032 | 0.005 | 11.114 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.055 | 0.009 | 12.304 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ALA | 0 | -0.056 | -0.010 | 15.671 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | VAL | 0 | 0.011 | -0.001 | 18.113 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.831 | -0.912 | 15.354 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.780 | 0.888 | 16.104 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ALA | 0 | -0.042 | -0.012 | 21.068 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | PHE | 0 | -0.055 | -0.034 | 22.639 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ASP | -1 | -0.939 | -0.965 | 22.334 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ILE | 0 | -0.066 | -0.034 | 19.819 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | VAL | 0 | 0.006 | 0.015 | 15.981 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ILE | 0 | -0.043 | -0.027 | 14.713 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.009 | -0.019 | 14.289 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | PRO | 0 | 0.040 | 0.010 | 9.420 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | THR | 0 | 0.014 | 0.005 | 10.351 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | 0.031 | 0.024 | 12.076 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | HIS | 0 | 0.005 | 0.010 | 9.967 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | THR | 0 | -0.017 | -0.006 | 7.308 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | PHE | 0 | -0.047 | -0.017 | 9.584 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | TYR | 0 | -0.013 | -0.023 | 12.836 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | THR | 0 | -0.025 | -0.001 | 9.882 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | THR | 0 | -0.015 | -0.009 | 8.796 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | -0.104 | -0.079 | 9.836 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | PHE | 0 | -0.036 | -0.003 | 12.969 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ALA | 0 | 0.006 | -0.029 | 16.536 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | GLY | 0 | 0.064 | 0.023 | 19.017 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASP | -1 | -0.873 | -0.944 | 21.437 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | MET | 0 | -0.094 | -0.035 | 18.344 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | HIS | 0 | 0.077 | 0.067 | 23.932 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ALA | 0 | 0.000 | -0.016 | 24.205 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | GLN | 0 | -0.029 | -0.036 | 26.327 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PHE | 0 | 0.013 | 0.018 | 23.679 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLY | 0 | -0.014 | -0.006 | 27.301 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASP | -1 | -0.894 | -0.954 | 30.418 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ILE | 0 | -0.089 | -0.043 | 29.471 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.964 | 0.991 | 29.588 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LEU | 0 | -0.031 | -0.011 | 24.130 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | THR | 0 | 0.041 | 0.018 | 25.774 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LEU | 0 | -0.079 | -0.043 | 18.447 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | 0.036 | 0.020 | 21.464 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLN | 0 | -0.030 | -0.018 | 15.938 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | THR | 0 | -0.023 | -0.018 | 15.821 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | TRP | 0 | 0.041 | 0.032 | 18.051 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | SER | 0 | 0.023 | 0.000 | 19.772 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLU | -1 | -0.815 | -0.886 | 17.772 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASP | -1 | -0.807 | -0.883 | 19.829 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASP | -1 | -0.774 | -0.880 | 21.942 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PHE | 0 | 0.016 | 0.012 | 14.254 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ARG | 1 | 0.767 | 0.868 | 19.563 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ARG | 1 | 0.829 | 0.893 | 21.736 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | VAL | 0 | 0.004 | 0.015 | 18.752 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLN | 0 | 0.047 | 0.009 | 16.855 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLU | -1 | -0.848 | -0.910 | 20.920 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ASN | 0 | -0.043 | -0.039 | 24.430 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LEU | 0 | 0.000 | 0.010 | 18.863 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ILE | 0 | 0.009 | 0.009 | 22.384 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLY | 0 | -0.014 | -0.004 | 24.692 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | HIS | 0 | -0.046 | -0.023 | 24.647 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | 0.040 | 0.021 | 21.665 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | VAL | 0 | -0.003 | 0.001 | 26.353 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | THR | 0 | -0.018 | -0.009 | 29.333 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLN | 0 | 0.039 | 0.008 | 26.545 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LYS | 1 | 0.991 | 1.012 | 28.589 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ARG | 1 | 0.890 | 0.947 | 30.840 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.030 | -0.011 | 33.651 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LYS | 1 | 0.898 | 0.956 | 32.699 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | LEU | 0 | -0.045 | -0.016 | 30.801 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PRO | 0 | 0.014 | -0.002 | 28.034 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | PRO | 0 | 0.021 | 0.022 | 23.797 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | THR | 0 | -0.082 | -0.070 | 22.862 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LEU | 0 | 0.032 | 0.019 | 17.801 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | PHE | 0 | 0.048 | 0.025 | 21.027 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ILE | 0 | -0.028 | -0.009 | 18.218 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ALA | 0 | 0.019 | 0.008 | 20.996 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | THR | 0 | 0.036 | 0.031 | 24.076 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LEU | 0 | -0.048 | -0.042 | 27.779 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLU | -1 | -0.877 | -0.930 | 30.847 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | GLU | -1 | -0.891 | -0.946 | 34.308 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | GLU | -1 | -0.891 | -0.949 | 34.098 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | -0.039 | -0.022 | 33.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | GLU | -1 | -0.785 | -0.846 | 31.609 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | VAL | 0 | 0.016 | 0.013 | 26.913 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ILE | 0 | -0.004 | 0.006 | 23.273 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | SER | 0 | 0.015 | -0.030 | 22.460 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | VAL | 0 | 0.003 | 0.021 | 17.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | CYS | 0 | -0.073 | -0.048 | 20.551 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ASN | 0 | 0.032 | -0.005 | 18.637 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | LEU | 0 | -0.055 | -0.013 | 20.271 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | SER | 0 | -0.042 | -0.057 | 21.164 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | GLY | 0 | 0.025 | 0.021 | 17.963 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | GLU | -1 | -0.865 | -0.884 | 18.744 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | VAL | 0 | 0.006 | 0.005 | 19.823 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | LYS | 1 | 0.893 | 0.955 | 25.753 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | GLU | -1 | -0.840 | -0.889 | 26.665 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | THR | 0 | -0.002 | -0.008 | 30.313 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | LEU | 0 | 0.029 | 0.005 | 29.012 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | GLY | 0 | -0.006 | -0.010 | 32.628 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | THR | 0 | -0.043 | -0.017 | 34.052 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | ARG | 1 | 0.853 | 0.894 | 33.262 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | LYS | 1 | 0.808 | 0.898 | 32.895 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ARG | 1 | 0.889 | 0.939 | 27.817 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | THR | 0 | -0.009 | -0.005 | 29.998 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | HIS | 0 | -0.052 | -0.033 | 24.247 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | LEU | 0 | -0.043 | -0.013 | 25.279 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | ALA | 0 | 0.015 | 0.006 | 21.904 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | SER | 0 | -0.007 | -0.041 | 20.154 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | ASN | 0 | -0.038 | -0.010 | 16.405 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | LEU | 0 | 0.047 | 0.020 | 13.754 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | ALA | 0 | 0.055 | 0.029 | 13.457 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLU | -1 | -0.859 | -0.902 | 15.323 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | PHE | 0 | 0.040 | 0.008 | 18.728 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | LEU | 0 | 0.019 | 0.007 | 14.745 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | ASN | 0 | -0.004 | -0.012 | 15.162 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | GLN | 0 | -0.041 | -0.009 | 19.335 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | LEU | 0 | -0.056 | -0.001 | 20.404 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | LYS | 1 | 0.897 | 0.962 | 23.280 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | PRO | 0 | 0.039 | 0.016 | 24.092 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | LEU | 0 | -0.046 | -0.012 | 26.148 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | LEU | 0 | 0.030 | 0.022 | 28.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |