![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: MNM7Z
Calculation Name: 4R9Z-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4R9Z
Chain ID: A
UniProt ID: Q73Z74
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 | OptH |
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 | 251 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3220667.274486 |
---|---|
FMO2-HF: Nuclear repulsion | 3123919.011679 |
FMO2-HF: Total energy | -96748.262808 |
FMO2-MP2: Total energy | -97030.720755 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032555/ligand_interaction/ligand_F032555.png)
Ligand Interaction
![ligand interaction](./Kdata/F032555/ligand_interaction/ligand_interaction_F032555.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:4:SER)
Summations of interaction energy for
fragment #1(A:4:SER)
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. |
-13.097 | -3.995 | 1.346 | -4.1 | -6.348 | 0.004 |
Interaction energy analysis for fragmet #1(A:4:SER)
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 | 6 | GLY | 0 | 0.009 | 0.013 | 3.585 | -3.163 | -0.900 | -0.008 | -1.101 | -1.154 | 0.003 |
4 | A | 7 | ASP | -1 | -0.854 | -0.928 | 3.138 | -8.741 | -6.916 | 0.054 | -0.793 | -1.086 | -0.005 |
5 | A | 8 | VAL | 0 | -0.063 | -0.037 | 2.936 | 1.184 | 1.800 | 0.031 | -0.223 | -0.424 | -0.001 |
6 | A | 9 | LEU | 0 | -0.018 | -0.027 | 5.433 | 0.888 | 0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | ALA | 0 | 0.026 | 0.026 | 7.839 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | THR | 0 | -0.032 | -0.017 | 7.707 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | LEU | 0 | -0.056 | -0.024 | 9.201 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | GLU | -1 | -0.942 | -0.949 | 11.672 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | LEU | 0 | -0.089 | -0.039 | 14.210 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLU | -1 | -0.880 | -0.925 | 16.547 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | ARG | 1 | 0.831 | 0.927 | 19.343 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | VAL | 0 | 0.059 | 0.029 | 22.668 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | GLY | 0 | 0.006 | -0.007 | 25.311 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | GLN | 0 | -0.013 | -0.009 | 26.890 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | TRP | 0 | 0.001 | -0.013 | 27.257 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | ARG | 1 | 0.949 | 0.986 | 24.936 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | PHE | 0 | -0.013 | -0.006 | 19.888 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | VAL | 0 | 0.058 | 0.049 | 18.136 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | GLY | 0 | -0.005 | 0.003 | 15.435 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | GLN | 0 | 0.045 | 0.015 | 12.568 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | GLN | 0 | -0.010 | -0.016 | 11.232 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | LEU | 0 | 0.018 | 0.015 | 4.871 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | PRO | 0 | 0.018 | -0.005 | 7.555 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | ALA | 0 | 0.014 | 0.013 | 8.430 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | PRO | 0 | 0.015 | -0.014 | 10.612 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ALA | 0 | 0.012 | 0.014 | 13.530 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | ASN | 0 | -0.039 | -0.005 | 14.773 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | HIS | 0 | -0.034 | -0.019 | 15.010 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | ILE | 0 | -0.014 | 0.003 | 12.555 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LEU | 0 | 0.013 | 0.009 | 9.858 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | GLY | 0 | 0.064 | 0.025 | 12.922 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | GLY | 0 | 0.047 | 0.003 | 12.629 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | HIS | 1 | 0.835 | 0.929 | 8.242 | 0.938 | 0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ILE | 0 | 0.035 | 0.016 | 11.258 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | SER | 0 | -0.012 | -0.014 | 14.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | ALA | 0 | 0.013 | 0.017 | 12.397 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | GLN | 0 | 0.000 | -0.011 | 12.285 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | ALA | 0 | 0.024 | 0.011 | 14.982 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | LEU | 0 | 0.009 | 0.007 | 17.489 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | LEU | 0 | 0.029 | 0.031 | 13.826 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ALA | 0 | -0.003 | 0.003 | 18.139 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | ALA | 0 | 0.009 | 0.001 | 20.417 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | SER | 0 | 0.025 | 0.002 | 20.697 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | ARG | 1 | 0.897 | 0.959 | 18.264 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | THR | 0 | -0.094 | -0.068 | 23.085 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | ALA | 0 | -0.009 | 0.007 | 25.612 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ALA | 0 | 0.000 | 0.003 | 26.412 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | GLY | 0 | 0.008 | 0.005 | 26.831 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | ARG | 1 | 0.797 | 0.879 | 26.773 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | GLU | -1 | -0.884 | -0.941 | 23.483 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | PRO | 0 | -0.009 | -0.005 | 21.188 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | HIS | 0 | 0.075 | 0.060 | 24.080 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | SER | 0 | -0.072 | -0.029 | 24.629 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | VAL | 0 | 0.000 | -0.007 | 20.343 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | HIS | 0 | 0.033 | 0.064 | 23.459 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | THR | 0 | -0.007 | -0.018 | 19.638 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | TYR | 0 | 0.030 | 0.032 | 22.626 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | PHE | 0 | -0.053 | -0.046 | 17.642 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | LEU | 0 | -0.052 | -0.032 | 21.942 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ARG | 1 | 0.903 | 0.946 | 22.929 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | PRO | 0 | 0.010 | 0.017 | 19.771 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | GLY | 0 | 0.035 | 0.014 | 18.257 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | ASP | -1 | -0.749 | -0.869 | 17.404 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | SER | 0 | -0.006 | -0.002 | 12.218 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ARG | 1 | 0.811 | 0.881 | 13.527 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | GLN | 0 | -0.004 | 0.009 | 15.895 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | PRO | 0 | 0.008 | 0.014 | 16.169 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | VAL | 0 | -0.016 | -0.014 | 16.583 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | ASP | -1 | -0.861 | -0.923 | 18.626 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | PHE | 0 | -0.037 | -0.036 | 16.223 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | GLU | -1 | -0.917 | -0.962 | 21.947 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | VAL | 0 | -0.040 | -0.021 | 23.760 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | VAL | 0 | 0.004 | -0.014 | 26.337 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | ASP | -1 | -0.899 | -0.963 | 29.686 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | LEU | 0 | -0.036 | -0.021 | 29.989 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | GLN | 0 | -0.021 | -0.018 | 32.856 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | GLU | -1 | -0.750 | -0.844 | 32.228 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | GLY | 0 | 0.016 | 0.018 | 34.964 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | ARG | 1 | 0.945 | 0.972 | 36.065 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | THR | 0 | -0.035 | -0.027 | 35.206 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | PHE | 0 | 0.044 | 0.019 | 32.006 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | SER | 0 | -0.021 | -0.001 | 29.812 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | ALA | 0 | 0.001 | 0.011 | 29.414 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | ARG | 1 | 0.747 | 0.853 | 26.073 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ARG | 1 | 0.985 | 1.003 | 27.105 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | VAL | 0 | -0.040 | -0.016 | 21.318 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | THR | 0 | -0.033 | -0.052 | 24.245 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | ALA | 0 | -0.012 | -0.001 | 19.833 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ARG | 1 | 0.900 | 0.925 | 21.938 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLN | 0 | -0.003 | -0.009 | 17.712 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | ASP | -1 | -0.884 | -0.934 | 22.747 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ASP | -1 | -0.933 | -0.962 | 26.161 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | LYS | 1 | 0.870 | 0.937 | 24.315 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ILE | 0 | 0.015 | -0.002 | 24.721 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | LEU | 0 | -0.037 | -0.008 | 18.978 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | MET | 0 | 0.013 | 0.014 | 19.179 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | GLU | -1 | -0.849 | -0.888 | 22.311 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | ALA | 0 | 0.000 | 0.000 | 21.907 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | MET | 0 | -0.003 | 0.009 | 24.027 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | SER | 0 | 0.008 | 0.002 | 23.575 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | SER | 0 | -0.024 | -0.031 | 25.682 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | PHE | 0 | 0.010 | -0.007 | 23.236 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | LYS | 1 | 0.890 | 0.944 | 28.152 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | VAL | 0 | 0.085 | 0.061 | 29.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | VAL | 0 | 0.049 | 0.005 | 29.882 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ASN | 0 | -0.085 | -0.044 | 32.323 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | SER | 0 | -0.003 | 0.004 | 35.550 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | ALA | 0 | -0.004 | -0.001 | 34.975 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | ALA | 0 | 0.013 | 0.009 | 35.595 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | ALA | 0 | 0.001 | -0.005 | 34.580 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | GLN | 0 | 0.008 | 0.003 | 35.772 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | VAL | 0 | 0.009 | 0.005 | 37.550 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | VAL | 0 | 0.006 | 0.009 | 32.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | TYR | 0 | -0.021 | -0.011 | 33.897 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | GLN | 0 | -0.034 | -0.035 | 27.935 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | PRO | 0 | 0.014 | 0.016 | 28.701 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | ILE | 0 | 0.032 | 0.007 | 29.799 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | MET | 0 | -0.033 | 0.012 | 24.370 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | PRO | 0 | -0.030 | -0.017 | 25.820 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | GLU | -1 | -0.917 | -0.947 | 26.688 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | ALA | 0 | -0.003 | -0.013 | 23.901 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | PRO | 0 | 0.003 | 0.012 | 24.022 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | SER | 0 | 0.040 | 0.019 | 22.733 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | PRO | 0 | 0.038 | 0.032 | 17.406 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | GLU | -1 | -0.805 | -0.895 | 18.962 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | SER | 0 | -0.108 | -0.049 | 20.339 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | LEU | 0 | -0.015 | 0.005 | 19.223 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 151 | ALA | 0 | -0.036 | -0.026 | 4.074 | 0.163 | 0.298 | 0.001 | -0.050 | -0.086 | 0.000 |
131 | A | 152 | SER | 0 | -0.007 | 0.038 | 3.602 | -1.517 | -0.951 | 0.018 | -0.188 | -0.397 | -0.001 |
132 | A | 153 | LEU | 0 | 0.040 | 0.036 | 4.461 | -0.764 | -0.722 | -0.001 | -0.014 | -0.027 | 0.000 |
133 | A | 154 | ARG | 1 | 0.990 | 0.971 | 2.961 | -8.036 | -6.266 | 0.656 | -0.904 | -1.523 | 0.011 |
134 | A | 155 | TRP | 0 | 0.011 | 0.023 | 2.604 | 0.823 | 2.569 | 0.580 | -0.944 | -1.381 | -0.003 |
135 | A | 156 | PHE | 0 | -0.009 | 0.008 | 3.557 | -0.862 | -0.876 | 0.016 | 0.123 | -0.124 | 0.000 |
136 | A | 157 | GLU | -1 | -0.827 | -0.898 | 6.760 | 1.980 | 1.980 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 158 | ARG | 1 | 0.884 | 0.905 | 9.193 | -1.462 | -1.462 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 159 | ARG | 1 | 0.852 | 0.929 | 12.473 | -0.918 | -0.918 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 160 | THR | 0 | 0.005 | 0.008 | 16.107 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 161 | ILE | 0 | -0.010 | 0.006 | 18.539 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 162 | GLU | -1 | -0.891 | -0.943 | 21.985 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 163 | THR | 0 | -0.061 | -0.048 | 22.704 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 164 | GLU | -1 | -0.868 | -0.908 | 24.934 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 165 | THR | 0 | -0.013 | -0.025 | 26.599 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 166 | VAL | 0 | 0.021 | 0.018 | 28.475 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 167 | PRO | 0 | 0.013 | 0.003 | 30.352 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 168 | PRO | 0 | 0.010 | -0.001 | 29.682 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 169 | ALA | 0 | 0.006 | 0.013 | 26.668 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 170 | ARG | 1 | 0.899 | 0.948 | 25.741 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 171 | VAL | 0 | -0.008 | 0.006 | 21.032 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 172 | PRO | 0 | -0.013 | 0.019 | 21.025 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 173 | MET | 0 | -0.050 | -0.020 | 13.826 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 174 | TRP | 0 | 0.028 | 0.009 | 16.802 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 175 | TRP | 0 | -0.023 | -0.035 | 10.304 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 176 | ARG | 1 | 0.953 | 0.975 | 10.821 | -1.318 | -1.318 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 177 | PRO | 0 | -0.005 | -0.003 | 8.019 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 178 | ASP | -1 | -0.933 | -0.956 | 4.487 | 4.213 | 4.366 | -0.001 | -0.006 | -0.146 | 0.000 |
158 | A | 179 | GLY | 0 | 0.016 | -0.007 | 5.479 | 1.091 | 1.091 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 180 | ARG | 1 | 0.902 | 0.944 | 7.773 | -0.642 | -0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 181 | VAL | 0 | 0.025 | -0.012 | 10.020 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 182 | PRO | 0 | -0.014 | -0.016 | 11.597 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 183 | ASP | -1 | -0.967 | -0.968 | 14.632 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 184 | ASP | -1 | -0.815 | -0.886 | 16.881 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 185 | PRO | 0 | 0.000 | -0.014 | 17.761 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 186 | VAL | 0 | 0.046 | 0.023 | 18.627 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 187 | LEU | 0 | 0.027 | 0.021 | 12.301 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 188 | THR | 0 | -0.010 | -0.007 | 14.346 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 189 | ALA | 0 | 0.008 | 0.012 | 15.485 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 190 | SER | 0 | -0.039 | -0.026 | 14.359 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 191 | LEU | 0 | 0.020 | -0.002 | 9.202 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 192 | VAL | 0 | 0.039 | 0.016 | 12.250 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 193 | ALA | 0 | -0.012 | -0.001 | 14.999 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 194 | TYR | 0 | -0.018 | -0.044 | 6.761 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 195 | MET | 0 | 0.004 | -0.002 | 10.930 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 196 | SER | 0 | -0.062 | -0.023 | 12.020 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 197 | ALA | 0 | 0.042 | 0.017 | 14.479 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 198 | VAL | 0 | -0.045 | -0.026 | 9.962 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 199 | THR | 0 | 0.002 | -0.009 | 12.569 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 200 | LEU | 0 | -0.005 | 0.004 | 14.780 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 201 | THR | 0 | 0.057 | 0.017 | 16.395 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 202 | GLU | -1 | -0.829 | -0.916 | 15.363 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 203 | PRO | 0 | 0.023 | 0.038 | 19.692 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 204 | ALA | 0 | 0.053 | 0.013 | 22.626 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 205 | PHE | 0 | -0.063 | -0.028 | 21.096 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 206 | ALA | 0 | 0.023 | 0.011 | 23.290 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 207 | ALA | 0 | 0.013 | 0.014 | 24.823 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 208 | ARG | 1 | 0.799 | 0.878 | 26.636 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 209 | GLY | 0 | -0.019 | -0.003 | 27.673 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 210 | GLY | 0 | -0.041 | -0.012 | 24.284 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 211 | VAL | 0 | -0.007 | -0.003 | 25.043 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 212 | GLY | 0 | -0.041 | -0.023 | 25.652 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 213 | ALA | 0 | 0.050 | 0.015 | 22.415 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 214 | SER | 0 | -0.019 | -0.020 | 20.372 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 215 | ALA | 0 | -0.004 | 0.000 | 20.133 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 216 | GLN | 0 | -0.033 | -0.011 | 15.838 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 217 | ARG | 1 | 0.946 | 0.973 | 20.686 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 218 | ASP | -1 | -0.837 | -0.921 | 22.783 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 219 | HIS | 0 | -0.001 | -0.005 | 17.938 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 220 | SER | 0 | 0.002 | -0.022 | 21.474 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 221 | VAL | 0 | -0.030 | -0.012 | 19.113 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 222 | TRP | 0 | -0.012 | -0.017 | 22.541 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 223 | PHE | 0 | -0.034 | -0.037 | 19.048 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 224 | HIS | 0 | -0.035 | -0.018 | 24.257 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 225 | GLY | 0 | 0.026 | 0.031 | 25.442 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 226 | ARG | 1 | 0.939 | 0.960 | 21.507 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 227 | ALA | 0 | 0.010 | 0.001 | 17.576 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 228 | VAL | 0 | -0.008 | -0.004 | 18.524 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 229 | LEU | 0 | -0.004 | 0.001 | 12.169 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 230 | SER | 0 | -0.053 | -0.029 | 13.434 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 231 | ASP | -1 | -0.823 | -0.913 | 15.738 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 232 | TRP | 0 | -0.072 | -0.041 | 13.077 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 233 | LEU | 0 | -0.024 | -0.020 | 14.589 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 234 | PHE | 0 | 0.022 | 0.009 | 17.165 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 235 | TYR | 0 | -0.025 | -0.021 | 16.827 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 236 | ASP | -1 | -0.772 | -0.904 | 19.427 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 237 | ARG | 1 | 0.778 | 0.866 | 17.211 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 238 | SER | 0 | 0.013 | 0.011 | 22.693 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 239 | SER | 0 | -0.030 | -0.030 | 24.932 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 240 | PRO | 0 | -0.038 | -0.016 | 26.932 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 241 | SER | 0 | 0.034 | 0.012 | 29.743 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 242 | SER | 0 | 0.080 | 0.032 | 29.712 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 243 | ALA | 0 | -0.032 | 0.008 | 31.375 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 244 | GLY | 0 | 0.029 | 0.016 | 33.700 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 245 | SER | 0 | -0.003 | 0.013 | 30.116 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 246 | LEU | 0 | 0.026 | 0.029 | 28.162 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 247 | ALA | 0 | -0.001 | 0.004 | 26.205 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 248 | LEU | 0 | 0.028 | 0.006 | 26.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 249 | ALA | 0 | -0.004 | 0.007 | 22.573 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 250 | SER | 0 | -0.037 | -0.040 | 24.559 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 251 | GLY | 0 | 0.012 | 0.007 | 21.920 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 252 | THR | 0 | -0.013 | 0.005 | 22.980 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 253 | MET | 0 | -0.031 | 0.007 | 16.124 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 254 | PHE | 0 | 0.022 | 0.005 | 20.714 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 255 | ASN | 0 | 0.072 | 0.037 | 19.851 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 256 | ARG | 1 | 0.840 | 0.897 | 19.515 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 257 | THR | 0 | -0.035 | -0.025 | 21.805 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 258 | GLY | 0 | 0.032 | 0.010 | 24.268 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 259 | GLU | -1 | -0.950 | -0.954 | 24.926 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 260 | LEU | 0 | -0.027 | -0.015 | 24.067 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 261 | VAL | 0 | 0.020 | 0.009 | 19.242 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 262 | CYS | 0 | -0.035 | -0.020 | 19.487 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 263 | THR | 0 | 0.010 | 0.014 | 22.886 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 264 | VAL | 0 | 0.001 | -0.010 | 19.718 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 265 | LYS | 1 | 0.899 | 0.955 | 22.892 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 266 | GLN | 0 | -0.027 | -0.011 | 17.878 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 267 | GLU | -1 | -0.869 | -0.900 | 23.041 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 268 | MET | 0 | -0.073 | -0.028 | 21.533 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 269 | TYR | 0 | 0.017 | -0.004 | 23.916 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 270 | PHE | 0 | -0.029 | -0.030 | 23.336 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 271 | PRO | 0 | -0.044 | -0.022 | 25.629 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 272 | PRO | 0 | 0.003 | 0.017 | 28.676 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |