![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: V2451
Calculation Name: 3IRA-A-Xray312
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3IRA
Chain ID: A
UniProt ID: Q8PZ75
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 173 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1966404.228996 |
---|---|
FMO2-HF: Nuclear repulsion | 1895021.491238 |
FMO2-HF: Total energy | -71382.737758 |
FMO2-MP2: Total energy | -71587.384207 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015678/ligand_interaction/ligand_F015678.png)
Ligand Interaction
![ligand interaction](./Kdata/F015678/ligand_interaction/ligand_interaction_F015678.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:0:ALA )
Summations of interaction energy for
fragment #1(A:0:ALA )
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. |
1.602 | 2.699 | 2.163 | -1.085 | -2.175 | -0.004 |
Interaction energy analysis for fragmet #1(A:0:ALA )
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 | 2 | PRO | 0 | -0.033 | 0.000 | 3.874 | 0.269 | 1.281 | -0.009 | -0.382 | -0.621 | 0.001 |
4 | A | 3 | ASN | 0 | 0.055 | 0.028 | 5.843 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | ARG | 1 | 0.938 | 0.940 | 9.094 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | LEU | 0 | -0.002 | 0.012 | 11.206 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ILE | 0 | -0.008 | 0.007 | 7.780 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | LYS | 1 | 0.829 | 0.906 | 10.846 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | GLU | -1 | -0.907 | -0.940 | 14.215 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | LYS | 1 | 0.929 | 0.946 | 15.556 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | SER | 0 | 0.041 | 0.024 | 17.837 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | PRO | 0 | 0.011 | -0.003 | 15.782 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | TYR | 0 | 0.045 | 0.048 | 14.783 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LEU | 0 | 0.022 | -0.001 | 14.685 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | LEU | 0 | -0.020 | -0.007 | 11.797 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | GLN | 0 | -0.052 | -0.013 | 10.074 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | HIS | 0 | -0.043 | -0.029 | 10.101 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ALA | 0 | -0.003 | 0.001 | 8.109 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | TYR | 0 | -0.023 | -0.018 | 2.128 | -0.474 | -0.473 | 2.172 | -0.701 | -1.472 | -0.005 |
20 | A | 19 | ASN | 0 | 0.015 | 0.021 | 5.042 | 0.216 | 0.300 | 0.000 | -0.002 | -0.082 | 0.000 |
21 | A | 20 | PRO | 0 | 0.091 | 0.054 | 7.181 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | VAL | 0 | -0.017 | 0.002 | 8.113 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | ASP | -1 | -0.940 | -0.972 | 10.373 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | TRP | 0 | -0.124 | -0.071 | 10.917 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | TYR | 0 | 0.005 | 0.003 | 13.260 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | PRO | 0 | 0.082 | 0.048 | 15.981 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | TRP | 0 | 0.004 | -0.020 | 18.098 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | GLY | 0 | 0.024 | 0.000 | 21.801 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLU | -1 | -0.968 | -0.988 | 23.453 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | GLU | -1 | -0.853 | -0.926 | 18.813 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | ALA | 0 | 0.040 | 0.036 | 20.062 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | PHE | 0 | 0.020 | -0.013 | 21.301 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | GLU | -1 | -1.000 | -1.000 | 24.555 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | LYS | 1 | 0.898 | 0.948 | 15.927 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | ALA | 0 | 0.024 | 0.013 | 22.532 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ARG | 1 | 0.948 | 0.966 | 23.972 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | LYS | 1 | 0.891 | 0.953 | 22.897 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | GLU | -1 | -0.942 | -0.982 | 20.385 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | ASN | 0 | -0.036 | -0.006 | 24.758 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | LYS | 1 | 0.933 | 0.985 | 19.212 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | PRO | 0 | 0.027 | 0.015 | 24.309 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | VAL | 0 | -0.019 | -0.021 | 22.193 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | PHE | 0 | 0.004 | 0.015 | 19.629 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | LEU | 0 | -0.018 | -0.016 | 20.298 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | SER | 0 | 0.026 | 0.014 | 18.522 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | ILE | 0 | -0.067 | -0.038 | 20.123 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | GLY | 0 | 0.105 | 0.013 | 20.786 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | TYR | 0 | -0.037 | -0.014 | 21.137 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | SER | 0 | 0.057 | 0.024 | 19.491 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | THR | 0 | -0.064 | -0.028 | 20.453 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | CYS | -1 | -0.822 | -0.883 | 22.202 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | HIS | 0 | 0.002 | -0.012 | 21.706 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | TRP | 0 | -0.018 | -0.023 | 21.835 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | CYS | -1 | -0.819 | -0.903 | 19.414 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | HIS | 0 | -0.086 | -0.033 | 17.307 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | MET | 0 | -0.081 | -0.024 | 17.234 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | MET | 0 | 0.019 | 0.023 | 18.429 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | ALA | 0 | 0.010 | 0.004 | 13.567 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | HIS | 0 | 0.013 | 0.019 | 13.715 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | GLU | -1 | -0.902 | -0.908 | 14.895 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | SER | 0 | -0.036 | -0.037 | 16.402 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | PHE | 0 | -0.004 | -0.007 | 13.001 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | GLU | -1 | -0.915 | -0.966 | 9.276 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ASP | -1 | -0.882 | -0.935 | 10.516 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | GLU | -1 | -0.911 | -0.986 | 7.391 | 0.999 | 0.999 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | GLU | -1 | -0.967 | -0.963 | 11.625 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | VAL | 0 | -0.022 | -0.029 | 15.252 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ALA | 0 | 0.006 | 0.017 | 11.517 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | GLY | 0 | 0.017 | 0.010 | 13.509 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | LEU | 0 | 0.020 | 0.011 | 14.194 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | MET | 0 | -0.066 | -0.041 | 15.642 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ASN | 0 | -0.019 | -0.006 | 11.090 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | GLU | -1 | -0.988 | -0.988 | 15.541 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | ALA | 0 | -0.064 | -0.029 | 18.488 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | PHE | 0 | -0.012 | -0.019 | 19.170 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | VAL | 0 | -0.052 | -0.005 | 18.396 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | SER | 0 | 0.044 | 0.015 | 15.868 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | ILE | 0 | -0.040 | -0.021 | 16.900 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | LYS | 1 | 0.901 | 0.968 | 15.391 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | VAL | 0 | -0.012 | -0.019 | 17.637 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | ASP | -1 | -0.756 | -0.873 | 19.488 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | ARG | 1 | 0.883 | 0.944 | 21.141 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | GLU | -1 | -0.995 | -1.004 | 23.841 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | GLU | -1 | -0.949 | -0.966 | 21.325 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | ARG | 1 | 0.769 | 0.855 | 24.197 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | PRO | 0 | 0.065 | 0.035 | 26.367 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | ASP | -1 | -0.801 | -0.890 | 29.097 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ILE | 0 | -0.012 | -0.006 | 25.418 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | ASP | -1 | -0.794 | -0.902 | 26.925 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | ASN | 0 | 0.006 | 0.007 | 28.284 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | ILE | 0 | -0.038 | -0.008 | 30.997 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | TYR | 0 | 0.032 | -0.010 | 27.770 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | MET | 0 | -0.005 | 0.024 | 29.298 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | THR | 0 | -0.028 | -0.022 | 31.485 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | VAL | 0 | -0.003 | 0.002 | 31.702 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | CYS | 0 | -0.011 | 0.005 | 30.375 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | GLN | 0 | -0.038 | -0.019 | 32.421 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | ILE | 0 | -0.057 | -0.012 | 35.720 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | ILE | 0 | 0.005 | 0.007 | 32.855 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | LEU | 0 | -0.067 | -0.038 | 30.852 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | GLY | 0 | -0.016 | 0.009 | 35.533 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | ARG | 1 | 0.852 | 0.903 | 30.776 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | GLY | 0 | 0.029 | -0.008 | 31.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | GLY | 0 | -0.037 | -0.019 | 29.814 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | TRP | 0 | -0.039 | -0.033 | 24.684 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | PRO | 0 | 0.153 | 0.051 | 21.434 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | LEU | 0 | -0.093 | -0.042 | 23.522 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | ASN | 0 | -0.021 | -0.023 | 21.438 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | ILE | 0 | 0.000 | 0.001 | 24.224 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | ILE | 0 | 0.003 | 0.017 | 24.411 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | MET | 0 | -0.040 | -0.009 | 25.868 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | THR | 0 | 0.035 | 0.023 | 27.075 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | PRO | 0 | 0.045 | 0.030 | 26.825 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | GLY | 0 | -0.088 | -0.049 | 28.210 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | LYS | 1 | 0.907 | 0.954 | 27.894 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | LYS | 1 | 0.877 | 0.941 | 30.148 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | PRO | 0 | 0.024 | -0.010 | 30.366 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | PHE | 0 | 0.045 | 0.022 | 28.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | PHE | 0 | 0.033 | 0.014 | 27.222 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | ALA | 0 | 0.008 | 0.010 | 28.485 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | GLY | 0 | 0.005 | -0.008 | 27.247 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | THR | 0 | 0.011 | 0.029 | 26.607 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | TYR | 0 | -0.059 | -0.082 | 21.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ILE | 0 | -0.049 | -0.023 | 23.067 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | PRO | 0 | -0.004 | 0.020 | 22.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | LYS | 1 | 1.019 | 1.017 | 17.761 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | ASN | 0 | -0.014 | -0.018 | 21.498 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | THR | 0 | 0.022 | 0.012 | 24.681 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ARG | 1 | 0.889 | 0.960 | 26.249 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | PHE | 0 | 0.013 | -0.006 | 30.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | ASN | 0 | -0.029 | -0.010 | 34.092 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | GLN | 0 | 0.035 | 0.007 | 28.757 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | ILE | 0 | 0.047 | 0.028 | 27.667 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | GLY | 0 | 0.012 | 0.004 | 25.268 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | MET | 0 | 0.001 | -0.013 | 19.169 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | LEU | 0 | -0.003 | -0.001 | 18.951 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | GLU | -1 | -0.861 | -0.925 | 22.199 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | LEU | 0 | -0.032 | -0.012 | 24.275 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | VAL | 0 | 0.007 | 0.002 | 19.891 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | PRO | 0 | 0.021 | 0.008 | 22.396 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | ARG | 1 | 0.941 | 0.974 | 24.654 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | ILE | 0 | 0.001 | -0.001 | 25.541 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | LYS | 1 | 0.848 | 0.915 | 22.488 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | GLU | -1 | -0.908 | -0.952 | 26.095 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | ILE | 0 | -0.015 | -0.008 | 29.242 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | TRP | 0 | -0.064 | -0.034 | 27.642 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | GLU | -1 | -0.878 | -0.936 | 26.457 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | GLN | 0 | -0.059 | -0.038 | 30.775 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | GLN | 0 | -0.049 | -0.028 | 33.677 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | HIS | 0 | 0.018 | 0.021 | 31.572 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | GLU | -1 | -0.926 | -0.973 | 34.572 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | GLU | -1 | -0.900 | -0.947 | 36.999 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | VAL | 0 | -0.028 | -0.012 | 31.381 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | LEU | 0 | -0.039 | -0.018 | 33.704 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | ASP | -1 | -0.823 | -0.909 | 36.208 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | SER | 0 | -0.021 | -0.016 | 36.205 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | ALA | 0 | -0.025 | -0.025 | 33.962 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | GLU | -1 | -0.935 | -0.957 | 35.686 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | LYS | 1 | 0.765 | 0.885 | 38.798 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | ILE | 0 | -0.037 | -0.003 | 35.539 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | THR | 0 | -0.001 | 0.015 | 38.196 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | SER | 0 | 0.059 | 0.012 | 36.927 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | THR | 0 | 0.011 | 0.007 | 37.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | ILE | 0 | 0.069 | 0.036 | 31.925 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | GLN | 0 | 0.034 | 0.007 | 30.891 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | GLU | -1 | -0.922 | -0.975 | 34.207 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | MET | 0 | 0.016 | 0.022 | 34.730 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | ILE | 0 | -0.048 | -0.013 | 30.003 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | LYS | 1 | 0.888 | 0.941 | 32.964 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | GLU | -1 | -0.941 | -0.980 | 35.074 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | SER | 0 | -0.082 | -0.034 | 32.530 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | SER | 0 | -0.060 | -0.016 | 34.555 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | NME | 0 | -0.045 | -0.010 | 30.847 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |