![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 85QNY
Calculation Name: 4U3V-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4U3V
Chain ID: A
UniProt ID: O31784
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 250 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3326432.653671 |
---|---|
FMO2-HF: Nuclear repulsion | 3228458.109002 |
FMO2-HF: Total energy | -97974.544669 |
FMO2-MP2: Total energy | -98263.544627 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027306/ligand_interaction/ligand_F027306.png)
Ligand Interaction
![ligand interaction](./Kdata/F027306/ligand_interaction/ligand_interaction_F027306.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:GLN)
Summations of interaction energy for
fragment #1(A:1:GLN)
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. |
-22.549 | -18.87 | 11.671 | -6.899 | -8.451 | -0.015 |
Interaction energy analysis for fragmet #1(A:1:GLN)
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 | VAL | 0 | 0.005 | 0.002 | 3.038 | -1.531 | 1.016 | 0.164 | -1.294 | -1.417 | 0.000 |
4 | A | 4 | ILE | 0 | 0.040 | 0.024 | 5.439 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | GLN | 0 | -0.041 | -0.033 | 7.057 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ASP | -1 | -0.756 | -0.826 | 10.213 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLN | 0 | -0.041 | -0.031 | 13.515 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.000 | 0.011 | 16.843 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | THR | 0 | -0.004 | -0.019 | 20.327 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | TYR | 0 | 0.028 | 0.005 | 23.501 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.811 | -0.889 | 27.180 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.791 | -0.845 | 22.002 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PRO | 0 | 0.044 | 0.008 | 26.391 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | TYR | 0 | -0.040 | -0.044 | 21.084 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | VAL | 0 | -0.024 | -0.007 | 23.890 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLN | 0 | -0.049 | -0.044 | 26.537 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | -0.036 | -0.004 | 28.910 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | HIS | 0 | -0.040 | -0.042 | 28.286 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | 0.011 | 0.019 | 30.029 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | PHE | 0 | 0.043 | 0.007 | 32.279 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ASN | 0 | -0.026 | -0.011 | 34.126 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASN | 0 | 0.001 | 0.000 | 36.771 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLU | -1 | -0.859 | -0.924 | 31.997 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ARG | 1 | 0.871 | 0.921 | 28.952 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | VAL | 0 | -0.018 | -0.011 | 27.391 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LEU | 0 | 0.010 | 0.020 | 19.838 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | VAL | 0 | 0.030 | 0.027 | 23.225 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | 0.057 | 0.019 | 22.790 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ALA | 0 | -0.016 | -0.010 | 21.960 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | 0.015 | -0.002 | 17.444 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TYR | 0 | -0.020 | -0.016 | 17.339 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLY | 0 | 0.027 | 0.022 | 16.753 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | SER | 0 | -0.011 | -0.017 | 15.641 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LEU | 0 | 0.002 | -0.001 | 12.442 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ALA | 0 | -0.001 | 0.001 | 11.795 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | -0.008 | 0.000 | 11.512 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLU | -1 | -0.753 | -0.863 | 9.100 | -0.915 | -0.915 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ALA | 0 | -0.029 | -0.009 | 7.295 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PHE | 0 | -0.003 | -0.005 | 6.918 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | PHE | 0 | 0.047 | -0.006 | 6.978 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASN | 0 | -0.068 | -0.025 | 2.027 | -11.227 | -10.908 | 7.103 | -3.185 | -4.236 | 0.020 |
42 | A | 42 | LEU | 0 | -0.028 | -0.008 | 1.998 | -9.970 | -9.457 | 4.404 | -2.363 | -2.554 | -0.035 |
43 | A | 43 | PHE | 0 | -0.036 | -0.019 | 4.573 | 0.052 | 0.104 | -0.001 | -0.001 | -0.050 | 0.000 |
44 | A | 44 | PRO | 0 | 0.039 | 0.025 | 3.491 | -0.161 | 0.087 | 0.001 | -0.056 | -0.194 | 0.000 |
45 | A | 45 | GLU | -1 | -0.957 | -0.991 | 6.315 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.854 | -0.916 | 9.230 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ASN | 0 | -0.116 | -0.064 | 10.958 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | SER | 0 | -0.037 | -0.039 | 13.648 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLY | 0 | 0.037 | 0.031 | 13.598 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ARG | 1 | 0.829 | 0.909 | 14.759 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ILE | 0 | -0.008 | 0.007 | 13.092 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | SER | 0 | -0.024 | -0.046 | 16.830 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LYS | 1 | 0.826 | 0.895 | 19.680 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | 0.007 | 0.027 | 18.412 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | SER | 0 | -0.026 | -0.010 | 21.153 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | TYR | 0 | -0.005 | -0.024 | 21.747 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | -0.024 | -0.006 | 22.733 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | SER | 0 | 0.009 | -0.002 | 23.909 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | PRO | 0 | 0.002 | 0.016 | 24.197 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ILE | 0 | 0.025 | 0.009 | 20.255 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | VAL | 0 | -0.006 | 0.003 | 24.694 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ILE | 0 | -0.037 | -0.004 | 23.111 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.874 | 0.929 | 27.139 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLN | 0 | 0.040 | 0.007 | 29.086 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLY | 0 | -0.012 | 0.000 | 29.038 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.871 | -0.925 | 25.519 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | THR | 0 | -0.027 | -0.028 | 20.087 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ILE | 0 | -0.025 | 0.001 | 19.555 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.805 | -0.886 | 15.033 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | 0.000 | -0.009 | 15.089 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLN | 0 | -0.005 | -0.024 | 10.703 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ALA | 0 | -0.014 | 0.007 | 10.206 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LYS | 1 | 0.865 | 0.930 | 9.251 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PRO | 0 | 0.027 | 0.006 | 6.927 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.025 | 0.000 | 10.186 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLN | 0 | 0.002 | 0.006 | 12.446 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LYS | 1 | 0.794 | 0.886 | 14.686 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ASP | -1 | -0.884 | -0.932 | 18.078 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLN | 0 | -0.029 | -0.020 | 17.392 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | VAL | 0 | -0.045 | -0.039 | 16.959 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ILE | 0 | 0.056 | 0.041 | 10.695 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.815 | -0.896 | 13.891 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LEU | 0 | -0.001 | -0.008 | 10.690 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | 0.002 | -0.005 | 13.629 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ILE | 0 | 0.001 | 0.003 | 13.942 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | MET | 0 | -0.005 | 0.013 | 14.771 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | TYR | 0 | -0.010 | -0.016 | 15.769 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ARG | 1 | 0.807 | 0.891 | 16.029 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLU | -1 | -0.771 | -0.852 | 19.511 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | PRO | 0 | 0.044 | 0.012 | 23.324 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | SER | 0 | -0.025 | -0.017 | 24.963 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | SER | 0 | -0.041 | -0.042 | 25.271 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLY | 0 | 0.025 | 0.025 | 22.174 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | LEU | 0 | -0.024 | -0.005 | 20.563 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | TRP | 0 | -0.028 | -0.018 | 14.263 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LYS | 1 | 0.835 | 0.906 | 18.792 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | PRO | 0 | 0.045 | 0.008 | 19.328 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ALA | 0 | 0.019 | 0.017 | 19.262 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ALA | 0 | -0.017 | -0.008 | 19.267 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | -0.007 | 0.007 | 17.999 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLY | 0 | 0.049 | 0.024 | 17.530 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLN | 0 | -0.030 | -0.002 | 16.027 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | CYS | 0 | -0.033 | -0.001 | 12.060 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLY | 0 | 0.024 | 0.009 | 13.667 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ILE | 0 | 0.034 | 0.025 | 11.533 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLY | 0 | -0.015 | -0.010 | 14.551 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | SER | 0 | -0.007 | -0.001 | 17.000 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PHE | 0 | 0.005 | -0.001 | 19.368 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLU | -1 | -0.832 | -0.881 | 21.049 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | PRO | 0 | -0.032 | -0.024 | 24.510 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LYS | 1 | 0.840 | 0.917 | 26.548 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LYS | 1 | 0.981 | 0.981 | 29.812 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | VAL | 0 | 0.002 | -0.005 | 31.957 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ASN | 0 | 0.008 | 0.023 | 34.417 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ILE | 0 | 0.074 | 0.038 | 33.246 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | GLU | -1 | -0.765 | -0.874 | 37.196 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ASN | 0 | -0.067 | -0.032 | 40.780 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | VAL | 0 | 0.039 | 0.020 | 37.188 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.820 | 0.898 | 39.968 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | HIS | 0 | -0.038 | -0.012 | 41.373 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.100 | -0.053 | 42.575 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LEU | 0 | -0.040 | -0.010 | 39.599 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | THR | 0 | 0.023 | 0.013 | 44.037 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LYS | 1 | 0.853 | 0.924 | 42.819 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | 0.013 | 0.020 | 41.021 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | HIS | 0 | -0.018 | -0.032 | 43.868 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | HIS | 0 | 0.001 | -0.004 | 44.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ILE | 0 | 0.020 | 0.018 | 38.073 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ASP | -1 | -0.892 | -0.921 | 39.847 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | GLY | 0 | -0.009 | -0.016 | 38.205 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | PRO | 0 | -0.057 | -0.034 | 33.132 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | GLU | -1 | -0.902 | -0.929 | 35.108 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | TRP | 0 | -0.005 | -0.017 | 28.780 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | GLY | 0 | 0.028 | 0.021 | 32.190 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | GLU | -1 | -0.819 | -0.935 | 31.895 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | LEU | 0 | -0.072 | -0.016 | 25.172 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | PHE | 0 | 0.000 | -0.011 | 25.179 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | LYS | 1 | 0.777 | 0.899 | 29.787 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | THR | 0 | -0.001 | -0.004 | 27.877 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | ILE | 0 | -0.004 | 0.002 | 31.279 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | THR | 0 | -0.015 | -0.013 | 33.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | HIS | 0 | -0.053 | -0.026 | 36.291 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | LEU | 0 | 0.063 | 0.031 | 36.117 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | TYR | 0 | -0.001 | -0.005 | 38.907 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | ARG | 1 | 0.805 | 0.892 | 39.712 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | ASP | -1 | -0.710 | -0.824 | 41.618 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | HIS | 0 | 0.092 | 0.052 | 42.290 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | LYS | 1 | 0.796 | 0.868 | 40.079 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | SER | 0 | -0.047 | -0.032 | 37.648 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | ILE | 0 | 0.005 | 0.002 | 35.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | LEU | 0 | -0.011 | 0.009 | 34.543 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | ALA | 0 | 0.009 | -0.004 | 33.031 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | LYS | 1 | 0.732 | 0.854 | 33.209 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | ILE | 0 | 0.033 | 0.004 | 27.146 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | ARG | 1 | 0.900 | 0.931 | 30.081 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | LEU | 0 | -0.013 | -0.004 | 23.601 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | PRO | 0 | -0.018 | -0.009 | 25.132 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | GLN | 0 | 0.001 | -0.017 | 24.419 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | SER | 0 | -0.036 | -0.027 | 24.530 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | GLY | 0 | 0.036 | 0.029 | 25.622 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | LEU | 0 | 0.031 | 0.016 | 25.006 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | ALA | 0 | 0.020 | 0.015 | 21.817 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | ASN | 0 | -0.052 | -0.066 | 20.930 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | GLY | 0 | 0.027 | 0.026 | 18.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | HIS | 1 | 0.762 | 0.858 | 16.313 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | HIS | 0 | -0.014 | -0.006 | 13.920 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | TYR | 0 | -0.021 | -0.052 | 13.641 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | THR | 0 | -0.049 | -0.025 | 11.893 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | VAL | 0 | 0.026 | 0.012 | 14.566 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | SER | 0 | 0.032 | 0.026 | 17.288 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | PRO | 0 | 0.070 | 0.046 | 18.458 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | LEU | 0 | 0.002 | -0.009 | 20.942 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | MET | 0 | 0.015 | 0.031 | 22.112 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | THR | 0 | -0.034 | -0.025 | 21.658 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | ASN | 0 | 0.028 | 0.014 | 23.965 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | SER | 0 | 0.006 | 0.005 | 26.666 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | ALA | 0 | 0.001 | 0.001 | 26.948 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | TYR | 0 | 0.015 | 0.014 | 28.406 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | LEU | 0 | 0.052 | 0.024 | 30.178 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | ALA | 0 | 0.015 | 0.015 | 32.036 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | ILE | 0 | -0.019 | -0.008 | 30.365 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | LEU | 0 | -0.008 | -0.007 | 34.141 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | SER | 0 | 0.005 | -0.010 | 36.242 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | PHE | 0 | -0.083 | -0.039 | 36.996 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | LEU | 0 | -0.022 | -0.029 | 36.500 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | GLU | -1 | -0.829 | -0.887 | 40.097 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | GLN | 0 | -0.085 | -0.038 | 41.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 195 | PHE | 0 | -0.026 | -0.013 | 41.419 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 196 | ASP | -1 | -0.876 | -0.921 | 45.841 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 197 | MET | 0 | -0.101 | -0.052 | 41.897 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 198 | THR | 0 | -0.037 | -0.018 | 43.966 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 199 | GLY | 0 | 0.027 | 0.005 | 43.190 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 200 | GLY | 0 | -0.017 | -0.005 | 39.257 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 201 | PHE | 0 | 0.004 | -0.006 | 35.386 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 202 | LEU | 0 | 0.019 | 0.014 | 30.971 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 203 | PRO | 0 | -0.028 | -0.010 | 27.738 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | PHE | 0 | -0.001 | -0.002 | 28.218 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | GLY | 0 | 0.046 | 0.014 | 24.489 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | ILE | 0 | -0.060 | -0.018 | 22.067 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 207 | ASN | 0 | -0.050 | -0.016 | 23.125 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 208 | ASP | -1 | -0.781 | -0.882 | 20.924 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 209 | ILE | 0 | 0.007 | 0.013 | 18.581 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 210 | GLN | 0 | -0.018 | 0.000 | 18.767 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 211 | PHE | 0 | 0.034 | 0.014 | 12.433 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 212 | THR | 0 | 0.057 | 0.014 | 15.894 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 213 | LYS | 1 | 0.852 | 0.919 | 9.739 | 1.062 | 1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 214 | GLN | 0 | -0.018 | 0.003 | 14.130 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 215 | THR | 0 | -0.012 | -0.012 | 16.664 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | ILE | 0 | -0.029 | -0.010 | 18.555 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 217 | LYS | 1 | 0.941 | 0.957 | 22.044 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 218 | GLY | 0 | 0.014 | 0.006 | 23.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 219 | ASP | -1 | -0.794 | -0.863 | 27.710 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 220 | CYS | 0 | -0.079 | -0.027 | 27.344 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 221 | TRP | 0 | 0.031 | -0.007 | 29.615 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 222 | LEU | 0 | 0.003 | 0.006 | 27.222 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 223 | LEU | 0 | -0.001 | 0.011 | 30.662 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 224 | ILE | 0 | -0.013 | -0.004 | 30.875 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 225 | THR | 0 | -0.002 | -0.006 | 33.094 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 226 | LEU | 0 | -0.022 | 0.004 | 34.000 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 227 | VAL | 0 | -0.041 | -0.022 | 32.308 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 228 | LYS | 1 | 0.895 | 0.947 | 30.748 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 229 | ASN | 0 | 0.034 | 0.017 | 36.324 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 230 | THR | 0 | 0.021 | 0.015 | 37.280 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 231 | GLY | 0 | 0.015 | 0.013 | 37.900 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 232 | ASP | -1 | -0.821 | -0.911 | 38.216 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 233 | MET | 0 | -0.074 | -0.002 | 32.061 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 234 | LEU | 0 | 0.006 | 0.003 | 34.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 235 | LEU | 0 | -0.039 | -0.020 | 30.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 236 | PHE | 0 | 0.040 | 0.012 | 31.059 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 237 | ASP | -1 | -0.847 | -0.914 | 29.177 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 238 | VAL | 0 | -0.029 | -0.026 | 27.011 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 239 | ASP | -1 | -0.790 | -0.885 | 26.878 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 240 | VAL | 0 | 0.006 | 0.003 | 24.339 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 241 | ILE | 0 | -0.028 | -0.017 | 26.497 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 242 | ASN | 0 | 0.007 | -0.014 | 26.883 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 243 | GLU | -1 | -0.760 | -0.877 | 29.088 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 244 | SER | 0 | -0.067 | -0.035 | 29.913 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 245 | SER | 0 | -0.031 | -0.023 | 32.198 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 246 | GLU | -1 | -0.845 | -0.900 | 27.753 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 247 | THR | 0 | -0.049 | -0.014 | 26.423 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 248 | VAL | 0 | -0.005 | -0.019 | 22.918 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 249 | LEU | 0 | -0.008 | 0.004 | 19.524 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 250 | HIS | 1 | 0.778 | 0.879 | 22.066 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 251 | TYR | 0 | 0.062 | 0.034 | 20.984 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 252 | SER | 0 | 0.000 | 0.010 | 24.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 253 | GLY | 0 | 0.061 | 0.006 | 26.032 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 254 | TYR | 0 | -0.041 | -0.034 | 25.370 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 255 | SER | 0 | -0.048 | -0.035 | 27.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 256 | LEU | 0 | 0.036 | 0.014 | 29.342 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 257 | LYS | 1 | 0.862 | 0.913 | 32.173 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |