![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3J3ML
Calculation Name: 2F4N-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2F4N
Chain ID: A
UniProt ID: Q59045
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 | 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 | 248 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3232402.377233 |
---|---|
FMO2-HF: Nuclear repulsion | 3133745.391285 |
FMO2-HF: Total energy | -98656.985948 |
FMO2-MP2: Total energy | -98948.018811 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031958/ligand_interaction/ligand_F031958.png)
Ligand Interaction
![ligand interaction](./Kdata/F031958/ligand_interaction/ligand_interaction_F031958.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:9:ASP)
Summations of interaction energy for
fragment #1(A:9:ASP)
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. |
20.84 | 25.162 | 1.376 | -2.444 | -3.253 | 0.009 |
Interaction energy analysis for fragmet #1(A:9:ASP)
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 | 11 | ILE | 0 | -0.032 | 0.006 | 2.398 | -11.507 | -7.534 | 1.367 | -2.308 | -3.031 | 0.010 |
4 | A | 12 | LEU | 0 | 0.021 | 0.021 | 3.712 | 1.896 | 2.245 | 0.009 | -0.136 | -0.222 | -0.001 |
5 | A | 13 | ASP | -1 | -0.852 | -0.936 | 6.001 | 34.284 | 34.284 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 14 | ILE | 0 | -0.039 | -0.015 | 7.655 | -3.822 | -3.822 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | ILE | 0 | -0.005 | 0.004 | 10.161 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | THR | 0 | -0.035 | -0.034 | 13.554 | -0.968 | -0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | LEU | 0 | -0.019 | -0.017 | 16.135 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | THR | 0 | 0.016 | 0.006 | 19.947 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | THR | 0 | -0.031 | -0.017 | 22.571 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | ASP | -1 | -0.772 | -0.895 | 26.184 | 9.792 | 9.792 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | PHE | 0 | -0.066 | -0.043 | 26.656 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | GLY | 0 | 0.062 | 0.050 | 30.553 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | THR | 0 | -0.066 | -0.079 | 28.755 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | ASN | 0 | -0.093 | -0.039 | 31.304 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | GLU | -1 | -0.820 | -0.890 | 33.636 | 8.197 | 8.197 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | GLY | 0 | -0.012 | -0.014 | 31.460 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | TYR | 0 | -0.017 | -0.012 | 29.988 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | VAL | 0 | 0.059 | 0.030 | 24.798 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | GLY | 0 | 0.013 | 0.014 | 25.311 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | ALA | 0 | -0.017 | -0.011 | 26.033 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | MET | 0 | -0.004 | 0.010 | 22.517 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | LYS | 1 | 0.871 | 0.914 | 20.916 | -13.289 | -13.289 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | GLY | 0 | 0.015 | 0.010 | 21.458 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | ARG | 1 | 0.854 | 0.929 | 23.240 | -10.943 | -10.943 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | ILE | 0 | 0.044 | 0.023 | 17.254 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | LEU | 0 | 0.018 | 0.008 | 17.896 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | ASN | 0 | -0.058 | -0.030 | 19.691 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | ILE | 0 | -0.007 | 0.002 | 18.601 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | LEU | 0 | 0.051 | 0.024 | 14.316 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | LYS | 1 | 0.940 | 0.976 | 17.009 | -12.735 | -12.735 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | LYS | 1 | 0.879 | 0.944 | 19.291 | -12.081 | -12.081 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | TYR | 0 | 0.012 | 0.004 | 17.014 | -0.796 | -0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | ASN | 0 | -0.065 | -0.032 | 14.842 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | LYS | 1 | 0.856 | 0.931 | 8.006 | -29.098 | -29.098 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ASP | -1 | -0.849 | -0.923 | 10.423 | 25.751 | 25.751 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | ALA | 0 | 0.016 | 0.015 | 10.392 | 1.961 | 1.961 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | LYS | 1 | 0.810 | 0.895 | 9.883 | -27.790 | -27.790 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | ILE | 0 | 0.017 | 0.013 | 12.987 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | ILE | 0 | -0.027 | -0.012 | 13.757 | -0.717 | -0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | ASP | -1 | -0.786 | -0.865 | 16.799 | 13.222 | 13.222 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | ILE | 0 | 0.013 | 0.019 | 16.766 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | SER | 0 | -0.013 | -0.029 | 20.505 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | HIS | 1 | 0.799 | 0.869 | 23.089 | -11.985 | -11.985 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | GLU | -1 | -0.811 | -0.876 | 27.018 | 9.593 | 9.593 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | ILE | 0 | -0.066 | -0.025 | 26.038 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | LYS | 1 | 0.891 | 0.925 | 29.775 | -9.182 | -9.182 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | PRO | 0 | 0.046 | 0.011 | 32.922 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | PHE | 0 | -0.013 | -0.012 | 33.172 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | ASN | 0 | -0.013 | 0.007 | 32.776 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | ILE | 0 | 0.048 | 0.009 | 29.603 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | TYR | 0 | 0.033 | 0.028 | 28.938 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | HIS | 0 | 0.017 | 0.016 | 28.927 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | GLY | 0 | 0.016 | 0.003 | 26.657 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | ALA | 0 | 0.045 | 0.021 | 24.991 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | TYR | 0 | -0.032 | -0.052 | 24.469 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | VAL | 0 | -0.014 | 0.001 | 22.988 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | LEU | 0 | -0.009 | -0.006 | 20.523 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | LEU | 0 | -0.033 | -0.019 | 19.725 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | THR | 0 | -0.048 | -0.042 | 20.413 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | ALA | 0 | -0.014 | -0.004 | 18.612 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | ILE | 0 | 0.027 | 0.009 | 14.708 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | PRO | 0 | -0.066 | -0.047 | 13.978 | 1.170 | 1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | TYR | 0 | -0.041 | 0.000 | 13.572 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | PHE | 0 | -0.011 | 0.010 | 10.750 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | PRO | 0 | 0.054 | 0.045 | 5.623 | -0.699 | -0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | PRO | 0 | 0.037 | 0.023 | 5.025 | -2.314 | -2.314 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | SER | 0 | -0.007 | -0.012 | 6.773 | 1.234 | 1.234 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | VAL | 0 | 0.007 | 0.007 | 9.481 | -1.517 | -1.517 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | HIS | 0 | -0.004 | 0.010 | 11.896 | -1.395 | -1.395 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | VAL | 0 | 0.005 | 0.014 | 16.152 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | ALA | 0 | -0.032 | -0.015 | 19.490 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | VAL | 0 | -0.038 | -0.033 | 22.534 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | ILE | 0 | -0.009 | 0.006 | 26.048 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | ASP | -1 | -0.777 | -0.899 | 29.038 | 9.579 | 9.579 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | PRO | 0 | -0.037 | -0.001 | 31.673 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | THR | 0 | -0.029 | 0.003 | 34.115 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | VAL | 0 | 0.023 | 0.022 | 34.946 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | GLY | 0 | -0.017 | -0.024 | 38.303 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | SER | 0 | -0.044 | -0.056 | 38.353 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | GLU | -1 | -0.797 | -0.854 | 34.427 | 8.121 | 8.121 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | ARG | 1 | 0.808 | 0.889 | 32.659 | -7.994 | -7.994 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | LYS | 1 | 0.907 | 0.943 | 28.532 | -9.998 | -9.998 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | SER | 0 | 0.016 | 0.015 | 26.291 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | ILE | 0 | -0.020 | -0.003 | 23.788 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | VAL | 0 | 0.015 | 0.009 | 17.613 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | ILE | 0 | -0.041 | -0.008 | 18.784 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | GLU | -1 | -0.739 | -0.827 | 13.396 | 20.080 | 20.080 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | THR | 0 | -0.009 | -0.003 | 12.948 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | LYS | 1 | 0.860 | 0.905 | 13.689 | -14.018 | -14.018 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | SER | 0 | -0.029 | -0.014 | 9.142 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | GLY | 0 | 0.019 | 0.017 | 8.750 | 2.196 | 2.196 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | TYR | 0 | -0.055 | -0.039 | 9.333 | 1.250 | 1.250 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | TYR | 0 | 0.008 | -0.016 | 11.255 | -1.610 | -1.610 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | LEU | 0 | -0.017 | -0.006 | 14.337 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | VAL | 0 | 0.028 | 0.011 | 17.074 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | GLY | 0 | 0.037 | 0.002 | 19.811 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | PRO | 0 | -0.002 | 0.016 | 23.565 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | ASP | -1 | -0.810 | -0.900 | 26.533 | 10.719 | 10.719 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | ASN | 0 | -0.025 | -0.043 | 28.418 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | GLY | 0 | 0.055 | 0.033 | 28.408 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | LEU | 0 | -0.037 | -0.003 | 24.967 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | PHE | 0 | 0.041 | 0.011 | 20.175 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | THR | 0 | -0.014 | -0.011 | 22.422 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | TYR | 0 | 0.030 | 0.004 | 23.603 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | VAL | 0 | 0.017 | 0.018 | 17.601 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | ALA | 0 | 0.035 | 0.013 | 18.571 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | GLH | 0 | -0.102 | -0.075 | 19.987 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | LYS | 1 | 0.918 | 0.962 | 18.022 | -14.035 | -14.035 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | LEU | 0 | -0.005 | 0.003 | 13.435 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | GLY | 0 | 0.022 | 0.008 | 15.626 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | ILE | 0 | 0.032 | 0.018 | 17.163 | 0.849 | 0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | LYS | 1 | 0.779 | 0.892 | 13.070 | -19.899 | -19.899 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | ARG | 1 | 0.751 | 0.839 | 16.841 | -15.805 | -15.805 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ILE | 0 | -0.004 | -0.003 | 20.018 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | ILE | 0 | 0.033 | 0.045 | 18.735 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | LYS | 1 | 0.792 | 0.888 | 22.795 | -9.879 | -9.879 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | ILE | 0 | -0.056 | -0.029 | 22.346 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | ASP | -1 | -0.859 | -0.936 | 25.332 | 9.536 | 9.536 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | GLU | -1 | -0.974 | -0.993 | 28.092 | 8.943 | 8.943 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | GLU | -1 | -0.921 | -0.948 | 24.881 | 11.923 | 11.923 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | ARG | 1 | 0.760 | 0.872 | 21.715 | -12.482 | -12.482 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | GLY | 0 | 0.127 | 0.065 | 29.818 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | ARG | 1 | 0.812 | 0.871 | 27.366 | -10.051 | -10.051 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | ASP | -1 | -0.790 | -0.888 | 25.675 | 11.194 | 11.194 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | VAL | 0 | 0.037 | 0.023 | 25.153 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | TYR | 0 | 0.032 | 0.001 | 22.454 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | ALA | 0 | -0.051 | -0.013 | 20.778 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | VAL | 0 | -0.017 | -0.012 | 20.173 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | VAL | 0 | 0.047 | 0.032 | 19.143 | 0.652 | 0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 148 | GLY | 0 | 0.028 | 0.005 | 16.633 | 0.725 | 0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 149 | ALA | 0 | -0.014 | -0.022 | 15.160 | 1.150 | 1.150 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 150 | GLU | -1 | -0.855 | -0.915 | 15.423 | 14.848 | 14.848 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 151 | ILE | 0 | 0.001 | 0.009 | 12.414 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 152 | LEU | 0 | -0.035 | -0.023 | 9.984 | 1.263 | 1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 153 | ILE | 0 | -0.088 | -0.041 | 10.867 | 1.710 | 1.710 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 154 | ASN | 0 | -0.014 | -0.012 | 12.654 | 0.811 | 0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 155 | ASN | 0 | -0.030 | -0.011 | 6.902 | 1.228 | 1.228 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 156 | GLY | 0 | 0.050 | 0.025 | 10.332 | 0.844 | 0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 157 | TYR | 0 | -0.040 | -0.050 | 12.949 | -0.805 | -0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 158 | ASP | -1 | -0.861 | -0.903 | 16.723 | 15.693 | 15.693 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 159 | GLY | 0 | 0.025 | 0.000 | 20.067 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 160 | GLU | -1 | -0.888 | -0.926 | 23.812 | 9.999 | 9.999 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 161 | GLU | -1 | -0.796 | -0.905 | 21.959 | 13.629 | 13.629 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 162 | LEU | 0 | -0.046 | -0.029 | 25.606 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 163 | ASP | -1 | -0.917 | -0.951 | 26.327 | 10.081 | 10.081 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 164 | GLU | -1 | -0.858 | -0.939 | 27.470 | 10.644 | 10.644 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 165 | MET | 0 | -0.050 | -0.009 | 22.471 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 166 | VAL | 0 | -0.031 | -0.013 | 28.119 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 167 | LYS | 1 | 0.820 | 0.907 | 26.886 | -10.209 | -10.209 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 168 | ILE | 0 | -0.041 | -0.025 | 28.420 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 169 | ASP | -1 | -0.772 | -0.864 | 30.786 | 8.523 | 8.523 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 170 | GLU | -1 | -0.810 | -0.874 | 28.001 | 10.377 | 10.377 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 171 | THR | 0 | -0.060 | -0.046 | 32.759 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 172 | LYS | 1 | 0.826 | 0.908 | 35.988 | -7.222 | -7.222 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 173 | LYS | 1 | 0.773 | 0.892 | 34.137 | -8.422 | -8.422 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 174 | ARG | 1 | 0.913 | 0.939 | 34.879 | -8.546 | -8.546 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 175 | VAL | 0 | -0.045 | -0.012 | 36.286 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 176 | ILE | 0 | -0.056 | -0.020 | 29.354 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 177 | HIS | 0 | 0.050 | 0.028 | 29.947 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 178 | ILE | 0 | -0.033 | 0.001 | 32.867 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 179 | ASP | -1 | -0.817 | -0.889 | 32.782 | 9.332 | 9.332 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 180 | ARG | 1 | 0.958 | 0.983 | 31.627 | -9.479 | -9.479 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 181 | PHE | 0 | -0.075 | -0.047 | 33.181 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 182 | GLY | 0 | 0.009 | -0.001 | 36.892 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 183 | ASN | 0 | -0.017 | 0.004 | 34.926 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 184 | ILE | 0 | 0.017 | 0.008 | 36.244 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 185 | ILE | 0 | 0.015 | 0.016 | 30.963 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 186 | THR | 0 | -0.005 | -0.014 | 34.509 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 187 | ASN | 0 | 0.041 | 0.008 | 32.206 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 188 | ILE | 0 | 0.002 | 0.005 | 33.207 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 189 | LYS | 1 | 0.887 | 0.935 | 27.903 | -10.065 | -10.065 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 190 | LYS | 1 | 0.804 | 0.905 | 31.560 | -8.620 | -8.620 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 191 | ASP | -1 | -0.832 | -0.928 | 30.295 | 9.556 | 9.556 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 192 | GLU | -1 | -0.794 | -0.878 | 32.869 | 8.430 | 8.430 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 193 | VAL | 0 | 0.002 | 0.024 | 36.660 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 194 | THR | 0 | -0.002 | -0.035 | 35.543 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 195 | PHE | 0 | -0.023 | -0.014 | 38.003 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 196 | LYS | 1 | 0.817 | 0.891 | 40.699 | -6.714 | -6.714 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 197 | TYR | 0 | 0.025 | 0.022 | 42.266 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 198 | TYR | 0 | -0.008 | -0.016 | 40.793 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 199 | ASP | -1 | -0.756 | -0.855 | 45.324 | 6.082 | 6.082 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 200 | THR | 0 | -0.078 | -0.056 | 46.021 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 201 | ILE | 0 | 0.002 | 0.006 | 41.955 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 202 | MET | 0 | -0.034 | -0.001 | 46.161 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 203 | ILE | 0 | -0.006 | -0.013 | 41.988 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 204 | LYS | 1 | 0.855 | 0.920 | 45.889 | -6.389 | -6.389 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 205 | ILE | 0 | 0.003 | -0.004 | 43.743 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 206 | ARG | 1 | 0.836 | 0.927 | 45.275 | -6.397 | -6.397 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 207 | HIS | 0 | -0.017 | -0.002 | 45.028 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 208 | LYS | 1 | 0.848 | 0.890 | 41.099 | -7.494 | -7.494 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 209 | ASN | 0 | -0.021 | -0.008 | 46.137 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 210 | GLY | 0 | 0.031 | 0.021 | 49.156 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 211 | ILE | 0 | -0.024 | -0.007 | 50.830 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 212 | GLU | -1 | -0.792 | -0.885 | 49.744 | 6.254 | 6.254 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 213 | LYS | 1 | 0.796 | 0.888 | 48.636 | -6.435 | -6.435 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 214 | ILE | 0 | 0.023 | 0.016 | 49.094 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 215 | ILE | 0 | -0.016 | -0.002 | 44.942 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 216 | LYS | 1 | 0.942 | 0.966 | 48.635 | -5.741 | -5.741 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 217 | CYS | 0 | -0.013 | 0.008 | 43.654 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 218 | LYS | 1 | 0.890 | 0.934 | 45.522 | -6.401 | -6.401 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 219 | PHE | 0 | 0.052 | 0.023 | 37.525 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 220 | VAL | 0 | -0.041 | -0.011 | 39.550 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 221 | LYS | 1 | 0.821 | 0.906 | 36.455 | -7.644 | -7.644 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 222 | SER | 0 | -0.005 | -0.003 | 35.745 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 223 | TYR | 0 | -0.041 | -0.045 | 33.602 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 224 | PHE | 0 | -0.035 | -0.023 | 37.167 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 225 | GLU | -1 | -0.776 | -0.902 | 40.079 | 7.403 | 7.403 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 226 | GLU | -1 | -0.848 | -0.926 | 43.454 | 6.496 | 6.496 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 227 | LYS | 1 | 0.921 | 0.971 | 44.190 | -6.983 | -6.983 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 228 | ASN | 0 | -0.030 | -0.005 | 46.734 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 229 | ASN | 0 | -0.004 | -0.003 | 46.931 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 230 | PHE | 0 | 0.041 | 0.012 | 44.765 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 231 | ILE | 0 | -0.021 | 0.005 | 40.832 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 232 | CYS | 0 | -0.018 | -0.005 | 39.535 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 233 | LEU | 0 | -0.001 | 0.017 | 35.014 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 234 | ILE | 0 | 0.024 | 0.007 | 30.889 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 235 | ASN | 0 | -0.005 | -0.009 | 29.550 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 236 | SER | 0 | -0.017 | -0.049 | 25.925 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 237 | GLU | -1 | -0.839 | -0.851 | 24.418 | 11.496 | 11.496 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 238 | GLY | 0 | -0.028 | -0.004 | 25.867 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 239 | PHE | 0 | -0.031 | -0.019 | 26.877 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 240 | LEU | 0 | -0.023 | -0.005 | 31.057 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 241 | GLU | -1 | -0.795 | -0.868 | 32.994 | 9.030 | 9.030 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 242 | ILE | 0 | -0.001 | -0.008 | 35.987 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 243 | SER | 0 | 0.001 | -0.026 | 38.391 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 244 | LYS | 1 | 0.882 | 0.930 | 40.431 | -6.823 | -6.823 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 245 | PHE | 0 | 0.002 | 0.005 | 42.570 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 246 | MET | 0 | -0.028 | -0.027 | 39.963 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 247 | ASP | -1 | -0.745 | -0.847 | 43.344 | 6.599 | 6.599 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 248 | ASN | 0 | 0.036 | 0.031 | 40.554 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 249 | ALA | 0 | 0.056 | 0.016 | 40.976 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 250 | SER | 0 | -0.027 | -0.020 | 40.137 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 251 | LYS | 1 | 0.838 | 0.893 | 42.216 | -6.778 | -6.778 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 252 | LEU | 0 | -0.067 | -0.038 | 45.178 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 253 | LEU | 0 | -0.024 | 0.001 | 44.005 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 254 | ASN | 0 | -0.046 | -0.023 | 46.049 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 255 | VAL | 0 | -0.032 | 0.008 | 40.947 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 256 | ASP | -1 | -0.796 | -0.901 | 39.849 | 7.804 | 7.804 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 257 | TYR | 0 | 0.012 | -0.024 | 32.557 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 258 | LEU | 0 | -0.050 | -0.021 | 35.216 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 259 | ASP | -1 | -0.757 | -0.849 | 38.521 | 6.964 | 6.964 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 260 | GLU | -1 | -0.836 | -0.926 | 40.585 | 7.041 | 7.041 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 261 | ILE | 0 | -0.055 | -0.037 | 39.325 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 262 | GLU | -1 | -0.840 | -0.901 | 41.695 | 6.725 | 6.725 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 263 | ILE | 0 | -0.011 | -0.017 | 40.396 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 264 | GLU | -1 | -0.907 | -0.958 | 44.677 | 6.153 | 6.153 | 0.000 | 0.000 | 0.000 | 0.000 |