![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6911
Calculation Name: 2IEE-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2IEE
Chain ID: A
UniProt ID: P42400
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 251 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3136526.925302 |
---|---|
FMO2-HF: Nuclear repulsion | 3039233.337892 |
FMO2-HF: Total energy | -97293.58741 |
FMO2-MP2: Total energy | -97578.091693 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030922/ligand_interaction/ligand_F030922.png)
Ligand Interaction
![ligand interaction](./Kdata/F030922/ligand_interaction/ligand_interaction_F030922.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:12:THR)
Summations of interaction energy for
fragment #1(A:12:THR)
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. |
-18.323 | -14.64 | 11.372 | -7.093 | -7.959 | 0.005 |
Interaction energy analysis for fragmet #1(A:12:THR)
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 | 14 | TRP | 0 | 0.037 | 0.002 | 3.796 | -1.755 | 0.625 | -0.025 | -1.302 | -1.052 | 0.003 |
4 | A | 15 | GLU | -1 | -0.768 | -0.887 | 6.985 | -0.699 | -0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 16 | GLN | 0 | 0.050 | 0.034 | 2.061 | -7.345 | -10.384 | 10.570 | -3.740 | -3.791 | -0.005 |
6 | A | 17 | ILE | 0 | -0.039 | -0.015 | 3.790 | -0.007 | 0.258 | 0.002 | -0.041 | -0.226 | 0.000 |
7 | A | 18 | LYS | 1 | 0.807 | 0.884 | 6.621 | 1.052 | 1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 19 | ASP | -1 | -0.973 | -0.975 | 8.030 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | LYS | 1 | 0.922 | 0.968 | 3.555 | 3.558 | 3.698 | 0.000 | -0.037 | -0.103 | 0.000 |
10 | A | 21 | GLY | 0 | 0.037 | 0.027 | 9.507 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | LYS | 1 | 0.809 | 0.887 | 9.803 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | ILE | 0 | 0.009 | 0.019 | 7.758 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | VAL | 0 | -0.025 | -0.019 | 7.847 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | VAL | 0 | -0.023 | -0.025 | 8.901 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | ALA | 0 | 0.022 | 0.022 | 11.583 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | THR | 0 | 0.004 | -0.016 | 13.679 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | SER | 0 | -0.011 | -0.018 | 17.302 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | GLY | 0 | 0.032 | 0.027 | 20.637 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | THR | 0 | -0.030 | -0.018 | 23.016 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | LEU | 0 | -0.015 | -0.007 | 22.836 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | TYR | 0 | 0.026 | 0.044 | 26.243 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | PRO | 0 | -0.003 | 0.000 | 28.665 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | THR | 0 | -0.004 | -0.039 | 22.907 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | SER | 0 | -0.015 | -0.036 | 20.381 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | TYR | 0 | -0.028 | 0.003 | 23.261 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | HIS | 0 | 0.051 | 0.010 | 23.158 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | ASP | -1 | -0.868 | -0.913 | 27.139 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | THR | 0 | 0.050 | 0.020 | 29.892 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | ASP | -1 | -1.003 | -0.982 | 32.604 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | SER | 0 | -0.116 | -0.087 | 32.021 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | GLY | 0 | 0.008 | 0.009 | 34.016 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | SER | 0 | -0.079 | -0.038 | 29.568 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | ASP | -1 | -0.863 | -0.932 | 28.633 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | LYS | 1 | 0.832 | 0.913 | 23.740 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | LEU | 0 | -0.011 | 0.009 | 19.144 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | THR | 0 | -0.050 | -0.080 | 23.004 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | GLY | 0 | 0.059 | 0.027 | 23.750 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | TYR | 0 | -0.065 | -0.050 | 23.720 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | GLU | -1 | -0.763 | -0.852 | 18.902 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | VAL | 0 | 0.014 | 0.018 | 19.014 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | GLU | -1 | -0.754 | -0.846 | 19.371 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | VAL | 0 | -0.029 | -0.003 | 19.310 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | VAL | 0 | 0.021 | 0.005 | 14.345 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | ARG | 1 | 0.778 | 0.887 | 16.484 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | GLU | -1 | -0.778 | -0.877 | 18.144 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | ALA | 0 | 0.031 | 0.003 | 16.633 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | ALA | 0 | -0.005 | -0.017 | 14.091 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | LYS | 1 | 0.860 | 0.930 | 15.275 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | ARG | 1 | 0.700 | 0.826 | 18.382 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | LEU | 0 | -0.091 | -0.042 | 13.141 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | GLY | 0 | -0.015 | -0.001 | 15.057 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | LEU | 0 | -0.067 | -0.017 | 10.753 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | LYS | 1 | 0.948 | 0.967 | 13.794 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | VAL | 0 | 0.007 | -0.002 | 13.113 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | GLU | -1 | -0.910 | -0.940 | 11.815 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | PHE | 0 | 0.019 | -0.004 | 12.794 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | LYS | 1 | 0.864 | 0.930 | 11.769 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | GLU | -1 | -0.783 | -0.898 | 15.148 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | MET | 0 | -0.033 | -0.007 | 12.990 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | GLY | 0 | 0.049 | 0.024 | 18.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | ILE | 0 | 0.019 | -0.011 | 18.499 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | ASP | -1 | -0.894 | -0.947 | 18.451 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | GLY | 0 | 0.001 | 0.012 | 16.129 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | MET | 0 | -0.032 | -0.011 | 14.164 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | LEU | 0 | 0.008 | -0.005 | 12.620 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | THR | 0 | 0.023 | 0.002 | 11.463 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | ALA | 0 | 0.033 | 0.039 | 10.273 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | VAL | 0 | 0.010 | 0.016 | 7.832 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | ASN | 0 | -0.012 | -0.016 | 6.498 | 1.235 | 1.235 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | SER | 0 | -0.067 | -0.047 | 6.512 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | GLY | 0 | -0.039 | -0.011 | 3.925 | -0.144 | 0.032 | 0.000 | -0.044 | -0.132 | 0.000 |
72 | A | 83 | GLN | 0 | -0.045 | -0.005 | 4.608 | -1.251 | -1.161 | -0.001 | -0.007 | -0.082 | 0.000 |
73 | A | 84 | VAL | 0 | -0.013 | -0.010 | 7.474 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | ASP | -1 | -0.839 | -0.919 | 4.210 | -0.933 | -0.672 | -0.001 | -0.041 | -0.219 | 0.000 |
75 | A | 86 | ALA | 0 | -0.060 | -0.047 | 5.905 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | ALA | 0 | -0.004 | 0.005 | 9.286 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | ALA | 0 | -0.007 | -0.003 | 12.817 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | ASN | 0 | 0.074 | 0.047 | 15.990 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | ASP | -1 | -0.811 | -0.906 | 19.081 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | ILE | 0 | -0.026 | 0.000 | 16.171 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | ASP | -1 | -0.786 | -0.900 | 19.968 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | VAL | 0 | -0.049 | -0.007 | 18.981 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | THR | 0 | 0.002 | -0.008 | 19.946 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | LYS | 1 | 0.872 | 0.911 | 20.012 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | ASP | -1 | -0.809 | -0.890 | 20.084 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | ARG | 1 | 0.846 | 0.902 | 16.825 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | GLU | -1 | -0.850 | -0.918 | 15.542 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | GLU | -1 | -0.840 | -0.903 | 15.643 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | LYS | 1 | 0.763 | 0.877 | 13.668 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | PHE | 0 | -0.053 | -0.028 | 10.199 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | ALA | 0 | -0.017 | 0.003 | 9.609 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | PHE | 0 | 0.033 | 0.016 | 11.695 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | SER | 0 | 0.008 | 0.017 | 14.418 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | THR | 0 | -0.023 | -0.026 | 15.611 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | PRO | 0 | -0.015 | -0.020 | 19.247 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | TYR | 0 | -0.051 | -0.046 | 17.318 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | LYS | 1 | 0.809 | 0.891 | 22.843 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | TYR | 0 | -0.045 | -0.017 | 25.114 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | SER | 0 | -0.026 | -0.050 | 28.000 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 111 | TYR | 0 | 0.016 | 0.001 | 30.503 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 112 | GLY | 0 | 0.011 | 0.024 | 32.598 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 113 | THR | 0 | -0.017 | -0.025 | 34.765 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | ALA | 0 | 0.022 | 0.004 | 38.348 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | ILE | 0 | -0.023 | 0.019 | 40.368 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 116 | VAL | 0 | -0.028 | -0.014 | 43.083 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 117 | ARG | 1 | 0.830 | 0.901 | 46.790 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 118 | LYS | 1 | 0.840 | 0.919 | 49.024 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 119 | ASP | -1 | -0.843 | -0.917 | 50.901 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 120 | ASP | -1 | -0.787 | -0.893 | 53.624 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 121 | LEU | 0 | -0.019 | -0.014 | 48.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 122 | SER | 0 | -0.035 | -0.037 | 48.936 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 123 | GLY | 0 | 0.024 | 0.017 | 51.506 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 124 | ILE | 0 | -0.073 | -0.034 | 46.615 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 125 | LYS | 1 | 0.944 | 0.985 | 49.948 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 126 | THR | 0 | 0.005 | -0.005 | 46.413 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 127 | LEU | 0 | 0.080 | 0.027 | 40.012 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 128 | LYS | 1 | 0.937 | 0.976 | 44.504 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 129 | ASP | -1 | -0.855 | -0.928 | 47.200 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 130 | LEU | 0 | 0.032 | 0.004 | 42.547 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 131 | LYS | 1 | 0.979 | 1.005 | 46.882 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 132 | GLY | 0 | -0.069 | -0.040 | 48.867 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 133 | LYS | 1 | 0.809 | 0.918 | 47.575 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 134 | LYS | 1 | 0.811 | 0.920 | 47.748 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 135 | ALA | 0 | 0.035 | 0.016 | 42.384 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 136 | ALA | 0 | 0.021 | 0.005 | 42.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 137 | GLY | 0 | 0.048 | 0.014 | 38.397 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 138 | ALA | 0 | -0.031 | -0.014 | 33.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 139 | ALA | 0 | 0.092 | 0.042 | 35.803 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | THR | 0 | -0.010 | -0.008 | 31.395 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | THR | 0 | 0.002 | 0.005 | 30.819 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | VAL | 0 | 0.066 | 0.015 | 29.960 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 143 | TYR | 0 | 0.036 | 0.006 | 30.396 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 144 | MET | 0 | 0.007 | 0.026 | 34.803 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 145 | GLU | -1 | -0.805 | -0.874 | 34.382 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 146 | VAL | 0 | -0.026 | -0.008 | 35.134 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 147 | ALA | 0 | -0.001 | -0.012 | 37.673 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 148 | ARG | 1 | 0.765 | 0.847 | 36.139 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 149 | LYS | 1 | 0.846 | 0.954 | 38.019 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 150 | TYR | 0 | -0.054 | -0.033 | 39.915 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 151 | GLY | 0 | -0.013 | -0.011 | 43.990 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 152 | ALA | 0 | -0.034 | -0.003 | 43.840 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 153 | LYS | 1 | 0.846 | 0.916 | 45.191 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 154 | GLU | -1 | -0.796 | -0.896 | 39.748 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 155 | VAL | 0 | -0.067 | -0.039 | 43.983 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 156 | ILE | 0 | 0.001 | 0.000 | 41.794 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 157 | TYR | 0 | -0.086 | -0.079 | 41.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 158 | ASP | -1 | -0.956 | -0.964 | 41.996 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 159 | ASN | 0 | 0.036 | 0.000 | 38.936 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 160 | ALA | 0 | -0.030 | 0.006 | 40.881 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 161 | THR | 0 | 0.075 | 0.030 | 39.434 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 162 | ASN | 0 | 0.019 | -0.012 | 35.496 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 163 | GLU | -1 | -0.813 | -0.894 | 39.755 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 164 | GLN | 0 | -0.044 | -0.025 | 43.116 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 165 | TYR | 0 | 0.009 | -0.005 | 38.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 166 | LEU | 0 | -0.021 | -0.005 | 40.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 167 | LYS | 1 | 0.922 | 0.944 | 44.565 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 168 | ASP | -1 | -0.750 | -0.819 | 46.933 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 169 | VAL | 0 | -0.020 | 0.016 | 44.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 170 | ALA | 0 | -0.007 | -0.008 | 48.228 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 171 | ASN | 0 | -0.040 | -0.030 | 50.497 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 172 | GLY | 0 | 0.024 | 0.031 | 51.732 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 173 | ARG | 1 | 0.827 | 0.894 | 49.312 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 174 | THR | 0 | -0.026 | -0.016 | 46.453 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 175 | ASP | -1 | -0.825 | -0.907 | 47.891 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 176 | VAL | 0 | 0.019 | 0.022 | 43.142 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 177 | ILE | 0 | 0.013 | 0.028 | 39.080 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 178 | LEU | 0 | 0.001 | 0.006 | 37.609 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 179 | ASN | 0 | 0.006 | -0.003 | 33.312 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 180 | ASP | -1 | -0.763 | -0.857 | 30.692 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 181 | TYR | 0 | 0.027 | 0.013 | 33.143 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 182 | TYR | 0 | 0.052 | 0.012 | 31.050 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 183 | LEU | 0 | -0.009 | 0.001 | 30.025 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 184 | GLN | 0 | 0.007 | 0.008 | 33.790 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 185 | THR | 0 | -0.053 | -0.035 | 35.916 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 186 | LEU | 0 | -0.020 | -0.011 | 32.836 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 187 | ALA | 0 | -0.002 | 0.008 | 37.317 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 188 | LEU | 0 | -0.012 | -0.010 | 39.651 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 189 | ALA | 0 | -0.058 | -0.030 | 39.649 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 190 | ALA | 0 | -0.021 | 0.004 | 39.858 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 191 | PHE | 0 | -0.020 | -0.006 | 41.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 192 | PRO | 0 | 0.005 | 0.002 | 44.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 193 | ASP | -1 | -0.942 | -0.972 | 47.066 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 194 | LEU | 0 | 0.003 | 0.014 | 46.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 195 | ASN | 0 | -0.016 | -0.020 | 49.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 196 | ILE | 0 | 0.007 | -0.010 | 43.966 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 197 | THR | 0 | 0.012 | -0.007 | 45.424 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 198 | ILE | 0 | 0.010 | 0.012 | 39.274 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 199 | HIS | 0 | -0.050 | -0.040 | 43.301 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 200 | PRO | 0 | 0.026 | 0.014 | 43.542 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 201 | ASP | -1 | -0.895 | -0.962 | 44.643 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 202 | ILE | 0 | -0.090 | -0.035 | 40.725 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 203 | LYS | 1 | 0.907 | 0.959 | 37.837 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 204 | TYR | 0 | -0.037 | -0.027 | 35.143 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 205 | MET | 0 | -0.014 | 0.002 | 30.548 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 206 | PRO | 0 | 0.051 | 0.027 | 30.738 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 207 | ASN | 0 | -0.035 | -0.001 | 26.450 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 208 | LYS | 1 | 0.991 | 0.988 | 22.374 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 209 | GLN | 0 | -0.001 | 0.015 | 21.252 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 210 | ALA | 0 | -0.039 | -0.018 | 17.778 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 211 | LEU | 0 | 0.021 | 0.026 | 11.708 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 212 | VAL | 0 | 0.008 | 0.006 | 11.909 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 213 | MET | 0 | 0.012 | 0.015 | 7.630 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 214 | LYS | 1 | 0.968 | 0.978 | 3.291 | -6.438 | -5.467 | 0.051 | -0.381 | -0.641 | 0.003 |
204 | A | 215 | LYS | 1 | 0.940 | 0.958 | 6.805 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 216 | SER | 0 | 0.021 | 0.016 | 3.949 | 0.192 | 0.246 | -0.001 | -0.008 | -0.044 | 0.000 |
206 | A | 217 | ASN | 0 | -0.077 | -0.030 | 2.724 | -7.167 | -4.782 | 0.777 | -1.492 | -1.669 | 0.004 |
207 | A | 218 | ALA | 0 | 0.083 | 0.030 | 5.573 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 219 | ALA | 0 | -0.024 | -0.011 | 7.704 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 220 | LEU | 0 | 0.025 | 0.013 | 6.046 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 221 | GLN | 0 | 0.007 | -0.016 | 8.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 222 | LYS | 1 | 0.844 | 0.919 | 11.152 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 223 | LYS | 1 | 0.901 | 0.942 | 11.909 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 224 | MET | 0 | 0.060 | 0.023 | 11.862 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 225 | ASN | 0 | 0.034 | 0.015 | 14.233 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 226 | GLU | -1 | -0.876 | -0.913 | 16.730 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 227 | ALA | 0 | 0.048 | 0.034 | 17.056 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 228 | LEU | 0 | 0.042 | 0.013 | 17.170 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 229 | LYS | 1 | 0.937 | 0.969 | 20.119 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 230 | GLU | -1 | -0.904 | -0.935 | 22.081 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 231 | MET | 0 | -0.008 | 0.010 | 21.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 232 | SER | 0 | -0.053 | -0.021 | 24.270 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 233 | LYS | 1 | 0.898 | 0.938 | 26.042 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 234 | ASP | -1 | -0.758 | -0.829 | 26.772 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 235 | GLY | 0 | 0.012 | 0.012 | 28.988 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 236 | SER | 0 | -0.038 | -0.054 | 25.445 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 237 | LEU | 0 | 0.000 | 0.002 | 22.284 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 238 | THR | 0 | -0.015 | -0.029 | 26.258 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 239 | LYS | 1 | 0.918 | 0.960 | 29.317 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 240 | LEU | 0 | 0.037 | 0.017 | 23.844 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 241 | SER | 0 | 0.033 | 0.017 | 27.962 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 242 | LYS | 1 | 0.857 | 0.947 | 29.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 243 | GLN | 0 | -0.031 | -0.002 | 28.949 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 244 | PHE | 0 | 0.011 | 0.009 | 26.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 245 | PHE | 0 | 0.021 | 0.002 | 27.260 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 246 | ASN | 0 | 0.036 | 0.018 | 32.583 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 247 | LYS | 1 | 0.870 | 0.921 | 35.074 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 248 | ALA | 0 | 0.054 | 0.049 | 34.093 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 249 | ASP | -1 | -0.755 | -0.855 | 30.308 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 250 | VAL | 0 | 0.033 | 0.010 | 27.153 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 251 | SER | 0 | -0.056 | -0.041 | 26.375 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 252 | LYS | 1 | 0.836 | 0.915 | 27.492 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 253 | LYS | 1 | 0.949 | 0.974 | 29.774 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 254 | ILE | 0 | 0.001 | 0.006 | 31.238 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 255 | ASP | -1 | -0.974 | -0.980 | 34.744 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 256 | ALA | 0 | -0.013 | -0.014 | 36.793 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 257 | ASP | -1 | -0.930 | -0.956 | 37.829 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 258 | VAL | 0 | -0.060 | -0.033 | 34.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 259 | GLN | 0 | 0.044 | 0.029 | 37.186 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 260 | ASP | -1 | -0.891 | -0.951 | 33.447 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 261 | VAL | 0 | -0.071 | -0.057 | 34.500 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 262 | ASP | -1 | -0.865 | -0.922 | 33.028 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |