![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: MNVMZ
Calculation Name: 2O0I-1-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2O0I
Chain ID: 1
UniProt ID: Q02192
Base Structure: X-ray
Registration Date: 2023-09-21
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 180 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1658760.669158 |
---|---|
FMO2-HF: Nuclear repulsion | 1590238.612876 |
FMO2-HF: Total energy | -68522.056281 |
FMO2-MP2: Total energy | -68727.117264 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033015/ligand_interaction/ligand_F033015.png)
Ligand Interaction
![ligand interaction](./Kdata/F033015/ligand_interaction/ligand_interaction_F033015.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(1:57:SER)
Summations of interaction energy for
fragment #1(1:57: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. |
0.059 | 2.147 | -0.016 | -1.089 | -0.983 | 0 |
Interaction energy analysis for fragmet #1(1:57: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 | 1 | 59 | ILE | 0 | 0.042 | 0.032 | 3.895 | 0.372 | 2.192 | -0.014 | -1.011 | -0.795 | 0.000 |
4 | 1 | 60 | PRO | 0 | -0.007 | -0.020 | 6.244 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | 1 | 61 | GLY | 0 | 0.035 | 0.010 | 8.663 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | 1 | 62 | SER | 0 | -0.064 | -0.054 | 8.947 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | 1 | 63 | ALA | 0 | 0.030 | 0.031 | 10.367 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | 1 | 64 | ALA | 0 | -0.020 | -0.022 | 10.206 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | 1 | 65 | THR | 0 | -0.049 | -0.022 | 4.276 | -0.054 | 0.082 | -0.001 | -0.068 | -0.067 | 0.000 |
10 | 1 | 66 | LEU | 0 | 0.021 | 0.006 | 4.676 | 0.213 | 0.345 | -0.001 | -0.010 | -0.121 | 0.000 |
11 | 1 | 67 | ASN | 0 | 0.026 | 0.023 | 6.082 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | 1 | 68 | THR | 0 | -0.037 | -0.041 | 5.307 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | 1 | 69 | SER | 0 | -0.043 | -0.022 | 8.188 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | 1 | 70 | ILE | 0 | 0.003 | 0.012 | 11.383 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | 1 | 71 | THR | 0 | 0.042 | 0.006 | 12.516 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | 1 | 72 | LYS | 1 | 0.817 | 0.928 | 13.668 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | 1 | 73 | ASN | 0 | 0.015 | -0.004 | 13.955 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | 1 | 74 | ILE | 0 | -0.042 | -0.013 | 7.666 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | 1 | 75 | GLN | 0 | 0.066 | 0.030 | 10.003 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | 1 | 76 | ASN | 0 | -0.030 | -0.030 | 7.751 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | 1 | 77 | GLY | 0 | 0.012 | 0.011 | 5.181 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | 1 | 78 | ASN | 0 | -0.081 | -0.029 | 5.952 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | 1 | 79 | ALA | 0 | 0.050 | 0.017 | 9.420 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | 1 | 80 | TYR | 0 | -0.053 | -0.032 | 11.683 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | 1 | 81 | ILE | 0 | 0.021 | 0.001 | 15.180 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | 1 | 82 | ASP | -1 | -0.696 | -0.797 | 18.328 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | 1 | 83 | LEU | 0 | -0.010 | -0.036 | 21.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | 1 | 84 | TYR | 0 | 0.019 | 0.026 | 24.506 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | 1 | 85 | ASP | -1 | -0.815 | -0.924 | 22.126 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | 1 | 86 | VAL | 0 | -0.058 | -0.033 | 21.961 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | 1 | 87 | LYS | 1 | 0.809 | 0.896 | 24.392 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | 1 | 88 | LEU | 0 | -0.031 | -0.004 | 27.141 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | 1 | 89 | GLY | 0 | -0.006 | 0.001 | 25.769 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | 1 | 90 | LYS | 1 | 0.860 | 0.939 | 23.151 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | 1 | 91 | ILE | 0 | -0.019 | -0.010 | 18.113 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | 1 | 92 | ASP | -1 | -0.767 | -0.876 | 18.852 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | 1 | 93 | PRO | 0 | 0.000 | -0.019 | 15.530 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | 1 | 94 | LEU | 0 | -0.005 | 0.009 | 14.382 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | 1 | 95 | GLN | 0 | -0.026 | -0.013 | 14.962 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | 1 | 96 | LEU | 0 | -0.038 | -0.009 | 11.634 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | 1 | 97 | ILE | 0 | -0.053 | -0.014 | 9.093 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | 1 | 98 | VAL | 0 | -0.011 | -0.004 | 9.631 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | 1 | 99 | LEU | 0 | -0.004 | 0.000 | 10.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | 1 | 100 | GLU | -1 | -0.926 | -0.954 | 13.028 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | 1 | 101 | GLN | 0 | -0.028 | -0.035 | 14.729 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | 1 | 102 | GLY | 0 | 0.019 | 0.020 | 18.397 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | 1 | 103 | PHE | 0 | -0.035 | -0.014 | 16.592 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | 1 | 104 | THR | 0 | -0.033 | -0.010 | 18.692 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | 1 | 105 | ALA | 0 | 0.036 | 0.010 | 15.376 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | 1 | 106 | LYS | 1 | 0.799 | 0.897 | 17.320 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | 1 | 107 | TYR | 0 | 0.040 | 0.029 | 16.144 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | 1 | 108 | VAL | 0 | -0.039 | -0.017 | 16.856 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | 1 | 109 | PHE | 0 | 0.048 | 0.034 | 16.608 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | 1 | 110 | ARG | 1 | 0.839 | 0.928 | 18.510 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | 1 | 111 | GLN | 0 | 0.039 | 0.006 | 19.584 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | 1 | 112 | GLY | 0 | 0.031 | 0.025 | 22.332 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | 1 | 113 | THR | 0 | -0.014 | -0.027 | 24.693 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | 1 | 114 | LYS | 1 | 0.937 | 0.974 | 25.765 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | 1 | 115 | TYR | 0 | 0.049 | 0.018 | 20.418 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | 1 | 116 | TYR | 0 | 0.004 | 0.003 | 22.219 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | 1 | 117 | GLY | 0 | 0.016 | 0.008 | 21.629 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | 1 | 118 | ASP | -1 | -0.831 | -0.901 | 22.820 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | 1 | 119 | VAL | 0 | 0.032 | 0.017 | 20.265 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | 1 | 120 | SER | 0 | -0.023 | -0.024 | 22.291 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | 1 | 121 | GLN | 0 | 0.022 | -0.004 | 25.222 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | 1 | 122 | LEU | 0 | -0.037 | -0.007 | 20.056 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | 1 | 123 | GLN | 0 | -0.002 | -0.002 | 24.627 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | 1 | 124 | SER | 0 | -0.046 | -0.032 | 25.721 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | 1 | 125 | THR | 0 | 0.023 | 0.039 | 23.894 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | 1 | 126 | GLY | 0 | -0.012 | -0.016 | 22.383 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | 1 | 127 | ARG | 1 | 0.934 | 0.976 | 14.158 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | 1 | 128 | ALA | 0 | -0.012 | -0.007 | 17.600 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | 1 | 129 | SER | 0 | -0.020 | -0.008 | 14.354 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | 1 | 130 | LEU | 0 | -0.024 | -0.007 | 12.718 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | 1 | 131 | THR | 0 | 0.028 | 0.016 | 12.383 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | 1 | 132 | TYR | 0 | -0.004 | -0.024 | 10.843 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | 1 | 133 | ASN | 0 | 0.006 | 0.005 | 13.510 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | 1 | 134 | ILE | 0 | 0.039 | 0.015 | 12.403 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | 1 | 135 | PHE | 0 | -0.044 | -0.022 | 16.219 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | 1 | 136 | GLY | 0 | 0.086 | 0.048 | 19.422 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | 1 | 137 | GLU | -1 | -0.940 | -0.980 | 21.516 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | 1 | 138 | ASP | -1 | -0.908 | -0.954 | 24.404 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | 1 | 139 | GLY | 0 | -0.028 | -0.009 | 24.457 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | 1 | 140 | LEU | 0 | -0.063 | -0.026 | 24.250 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | 1 | 141 | PRO | 0 | -0.051 | -0.035 | 20.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | 1 | 142 | HIS | 0 | -0.001 | -0.006 | 15.114 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | 1 | 143 | VAL | 0 | -0.049 | -0.030 | 17.981 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | 1 | 144 | LYS | 1 | 0.815 | 0.928 | 11.373 | -0.755 | -0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | 1 | 145 | THR | 0 | 0.015 | -0.012 | 14.572 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | 1 | 146 | ASP | -1 | -0.868 | -0.925 | 13.043 | 0.702 | 0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | 1 | 147 | GLY | 0 | -0.021 | -0.007 | 16.065 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | 1 | 148 | GLN | 0 | -0.044 | -0.009 | 13.588 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | 1 | 149 | ILE | 0 | 0.018 | 0.000 | 16.703 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | 1 | 150 | ASP | -1 | -0.759 | -0.841 | 12.530 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | 1 | 151 | ILE | 0 | -0.022 | -0.011 | 12.935 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | 1 | 152 | VAL | 0 | 0.038 | 0.020 | 7.227 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | 1 | 153 | SER | 0 | -0.048 | -0.035 | 9.962 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | 1 | 154 | VAL | 0 | -0.004 | 0.003 | 7.765 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | 1 | 155 | ALA | 0 | -0.025 | -0.008 | 9.812 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | 1 | 156 | LEU | 0 | -0.002 | -0.001 | 11.720 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | 1 | 157 | THR | 0 | -0.052 | -0.024 | 14.433 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | 1 | 158 | ILE | 0 | -0.006 | 0.000 | 17.081 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | 1 | 159 | TYR | 0 | 0.026 | 0.000 | 18.659 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | 1 | 160 | ASP | -1 | -0.755 | -0.854 | 22.664 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | 1 | 161 | SER | 0 | -0.015 | -0.035 | 25.131 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | 1 | 162 | THR | 0 | -0.052 | -0.056 | 27.049 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | 1 | 163 | THR | 0 | 0.037 | 0.013 | 30.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | 1 | 164 | LEU | 0 | -0.018 | 0.007 | 27.850 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | 1 | 165 | ARG | 1 | 0.795 | 0.877 | 25.275 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | 1 | 166 | ASP | -1 | -0.867 | -0.935 | 31.916 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | 1 | 167 | LYS | 1 | 0.803 | 0.899 | 34.948 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | 1 | 168 | ILE | 0 | 0.004 | -0.010 | 30.927 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | 1 | 169 | GLU | -1 | -0.789 | -0.875 | 34.699 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | 1 | 170 | GLU | -1 | -0.899 | -0.923 | 37.338 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | 1 | 171 | VAL | 0 | -0.028 | -0.003 | 38.481 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | 1 | 172 | ARG | 1 | 0.743 | 0.821 | 34.394 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | 1 | 173 | THR | 0 | -0.047 | -0.031 | 40.040 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | 1 | 174 | ASN | 0 | -0.035 | -0.044 | 43.020 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | 1 | 175 | ALA | 0 | 0.030 | 0.015 | 42.250 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | 1 | 176 | ASN | 0 | -0.062 | -0.042 | 42.008 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | 1 | 177 | ASP | -1 | -0.822 | -0.879 | 45.693 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | 1 | 178 | PRO | 0 | 0.001 | -0.010 | 49.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | 1 | 179 | LYS | 1 | 0.759 | 0.885 | 48.929 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | 1 | 180 | TRP | 0 | 0.004 | -0.008 | 47.154 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | 1 | 181 | THR | 0 | -0.049 | -0.040 | 49.028 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | 1 | 182 | GLU | -1 | -0.897 | -0.930 | 46.194 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | 1 | 183 | GLU | -1 | -0.882 | -0.932 | 46.232 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | 1 | 184 | SER | 0 | 0.067 | 0.033 | 44.526 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | 1 | 185 | ALA | 0 | -0.004 | 0.004 | 43.556 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | 1 | 186 | THR | 0 | -0.006 | -0.041 | 41.730 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | 1 | 187 | GLU | -1 | -0.957 | -0.961 | 40.214 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | 1 | 188 | VAL | 0 | 0.008 | -0.002 | 38.760 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | 1 | 189 | LEU | 0 | -0.018 | -0.009 | 37.868 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | 1 | 190 | THR | 0 | -0.003 | -0.006 | 35.406 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | 1 | 191 | GLY | 0 | 0.000 | 0.013 | 34.292 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | 1 | 192 | LEU | 0 | -0.010 | -0.010 | 33.093 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | 1 | 193 | ASP | -1 | -0.798 | -0.887 | 32.329 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | 1 | 194 | THR | 0 | -0.065 | -0.023 | 29.213 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | 1 | 195 | ILE | 0 | 0.015 | 0.005 | 28.407 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | 1 | 196 | LYS | 1 | 0.845 | 0.915 | 27.604 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | 1 | 197 | THR | 0 | 0.001 | -0.014 | 25.795 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | 1 | 198 | ASP | -1 | -0.797 | -0.874 | 23.092 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | 1 | 199 | ILE | 0 | 0.001 | -0.009 | 22.789 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | 1 | 200 | ASP | -1 | -0.819 | -0.873 | 23.500 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | 1 | 201 | ASN | 0 | -0.081 | -0.040 | 21.133 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | 1 | 202 | ASN | 0 | -0.047 | -0.029 | 18.389 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | 1 | 203 | PRO | 0 | -0.018 | 0.010 | 14.548 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | 1 | 204 | LYS | 1 | 0.802 | 0.897 | 17.597 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | 1 | 205 | THR | 0 | -0.007 | -0.014 | 18.818 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | 1 | 206 | GLN | 0 | 0.046 | 0.001 | 20.924 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | 1 | 207 | THR | 0 | 0.011 | 0.003 | 24.339 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | 1 | 208 | ASP | -1 | -0.866 | -0.920 | 23.112 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | 1 | 209 | ILE | 0 | 0.012 | 0.022 | 24.010 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | 1 | 210 | ASP | -1 | -0.820 | -0.920 | 26.546 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | 1 | 211 | SER | 0 | -0.097 | -0.061 | 27.546 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | 1 | 212 | LYS | 1 | 0.914 | 0.930 | 25.548 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | 1 | 213 | ILE | 0 | -0.015 | -0.003 | 30.110 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | 1 | 214 | VAL | 0 | -0.054 | -0.018 | 32.830 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | 1 | 215 | GLU | -1 | -0.858 | -0.922 | 29.827 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | 1 | 216 | VAL | 0 | 0.017 | 0.008 | 33.017 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | 1 | 217 | ASN | 0 | -0.005 | -0.012 | 35.575 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | 1 | 218 | GLU | -1 | -0.858 | -0.912 | 37.604 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | 1 | 219 | LEU | 0 | 0.005 | 0.006 | 34.925 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | 1 | 220 | GLU | -1 | -0.804 | -0.890 | 39.123 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | 1 | 221 | LYS | 1 | 0.725 | 0.838 | 41.536 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | 1 | 222 | LEU | 0 | -0.008 | 0.006 | 40.023 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | 1 | 223 | LEU | 0 | -0.044 | -0.001 | 43.620 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | 1 | 224 | VAL | 0 | 0.048 | 0.030 | 46.343 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | 1 | 225 | LEU | 0 | -0.033 | -0.017 | 49.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | 1 | 226 | LYS | 1 | 0.891 | 0.931 | 52.391 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | 1 | 227 | LEU | 0 | -0.038 | -0.013 | 55.237 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | 1 | 228 | ALA | 0 | 0.019 | 0.015 | 54.712 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | 1 | 229 | ALA | 0 | 0.110 | 0.055 | 54.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | 1 | 230 | ALA | 0 | -0.045 | -0.027 | 56.123 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | 1 | 231 | LEU | 0 | -0.070 | -0.036 | 59.648 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | 1 | 232 | GLU | -1 | -0.944 | -0.977 | 54.977 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | 1 | 233 | HIS | 0 | -0.041 | -0.007 | 58.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | 1 | 234 | HIS | 0 | -0.077 | -0.028 | 60.468 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | 1 | 235 | HIS | 0 | 0.030 | 0.016 | 63.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | 1 | 236 | HIS | 0 | -0.054 | -0.026 | 65.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |