FMODB ID: LZRL9
Calculation Name: 1KCV-L-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1KCV
Chain ID: L
UniProt ID: P18532
Base Structure: X-ray
Registration Date: 2023-06-26
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 | OptH |
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 | 212 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2074116.423376 |
---|---|
FMO2-HF: Nuclear repulsion | 1992050.099636 |
FMO2-HF: Total energy | -82066.32374 |
FMO2-MP2: Total energy | -82301.461238 |
3D Structure
Ligand structure
Ligand Interaction
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(L:1:ASP)
Summations of interaction energy for
fragment #1(L:1: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. |
2.913 | 8.817 | 0.885 | -2.639 | -4.152 | 0.021 |
Interaction energy analysis for fragmet #1(L:1: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 | L | 3 | VAL | 0 | 0.007 | 0.007 | 3.786 | 0.259 | 2.289 | -0.008 | -0.916 | -1.107 | 0.006 |
4 | L | 4 | MET | 0 | -0.008 | 0.003 | 5.517 | -3.111 | -3.111 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | L | 5 | THR | 0 | -0.008 | -0.020 | 8.664 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | L | 6 | GLN | 0 | -0.021 | -0.036 | 11.647 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | L | 7 | SER | 0 | -0.013 | 0.002 | 14.830 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | L | 8 | PRO | 0 | 0.026 | 0.024 | 17.923 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | L | 9 | LYS | 1 | 0.995 | 1.030 | 16.676 | -16.158 | -16.158 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | L | 10 | SER | 0 | -0.031 | -0.025 | 19.779 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | L | 11 | MET | 0 | 0.009 | 0.005 | 23.234 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | L | 12 | GLY | 0 | 0.031 | 0.040 | 26.067 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | L | 13 | MET | 0 | -0.067 | -0.035 | 29.018 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | L | 14 | SER | 0 | -0.005 | 0.000 | 31.713 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | L | 15 | VAL | 0 | 0.013 | -0.006 | 34.443 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | L | 16 | GLY | 0 | -0.039 | -0.013 | 35.189 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | L | 17 | GLU | -1 | -0.895 | -0.939 | 33.326 | 8.818 | 8.818 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | L | 18 | ALA | 0 | 0.013 | 0.018 | 31.143 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | L | 19 | VAL | 0 | -0.009 | -0.010 | 26.547 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | L | 20 | THR | 0 | 0.010 | 0.000 | 23.390 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | L | 21 | LEU | 0 | -0.019 | -0.002 | 20.071 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | L | 22 | ASN | 0 | -0.047 | -0.044 | 18.033 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | L | 23 | CYS | 0 | -0.023 | -0.003 | 12.976 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | L | 24 | LYS | 1 | 0.911 | 0.975 | 13.463 | -16.375 | -16.375 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | L | 25 | ALA | 0 | 0.035 | 0.027 | 9.368 | 1.263 | 1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | L | 26 | SER | 0 | 0.008 | -0.001 | 6.474 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | L | 27 | GLU | -1 | -0.941 | -0.971 | 5.514 | 35.609 | 35.609 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | L | 28 | ASN | 0 | 0.021 | -0.009 | 9.432 | -0.810 | -0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | L | 29 | VAL | 0 | 0.030 | 0.023 | 8.328 | 1.700 | 1.700 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | L | 30 | GLY | 0 | -0.019 | -0.002 | 10.933 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | L | 31 | THR | 0 | 0.039 | -0.004 | 14.590 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | L | 32 | TYR | 0 | -0.035 | -0.005 | 12.458 | -0.852 | -0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | L | 33 | VAL | 0 | 0.021 | 0.013 | 12.432 | 1.770 | 1.770 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | L | 34 | SER | 0 | -0.029 | -0.016 | 14.255 | -1.766 | -1.766 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | L | 35 | TRP | 0 | -0.005 | -0.009 | 15.277 | 1.123 | 1.123 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | L | 36 | TYR | 0 | 0.001 | -0.019 | 14.544 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | L | 37 | GLN | 0 | 0.005 | 0.005 | 18.800 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | L | 38 | GLN | 0 | -0.023 | -0.024 | 19.478 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | L | 39 | LYS | 1 | 0.965 | 0.997 | 22.142 | -10.678 | -10.678 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | L | 40 | PRO | 0 | 0.060 | 0.014 | 25.131 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | L | 41 | GLY | 0 | -0.014 | -0.004 | 26.240 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | L | 42 | GLN | 0 | -0.029 | -0.005 | 25.319 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | L | 43 | SER | 0 | 0.014 | 0.016 | 21.642 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | L | 44 | PRO | 0 | -0.012 | -0.020 | 17.688 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | L | 45 | VAL | 0 | 0.012 | 0.022 | 20.543 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | L | 46 | LEU | 0 | -0.025 | -0.010 | 18.709 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | L | 47 | LEU | 0 | -0.026 | -0.007 | 20.873 | -0.664 | -0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | L | 48 | ILE | 0 | 0.006 | -0.003 | 20.288 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | L | 49 | TYR | 0 | 0.044 | 0.023 | 18.395 | 0.849 | 0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | L | 50 | GLY | 0 | 0.012 | 0.001 | 17.596 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | L | 51 | ALA | 0 | -0.017 | -0.003 | 17.680 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | L | 52 | SER | 0 | -0.044 | -0.037 | 18.893 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | L | 53 | ASN | 0 | -0.039 | 0.005 | 21.708 | -1.053 | -1.053 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | L | 54 | ARG | 1 | 0.941 | 0.975 | 23.229 | -9.911 | -9.911 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | L | 55 | TYR | 0 | 0.002 | 0.004 | 23.729 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | L | 56 | THR | 0 | 0.040 | -0.002 | 25.649 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | L | 57 | GLY | 0 | -0.022 | -0.007 | 28.692 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | L | 58 | VAL | 0 | -0.045 | 0.002 | 25.575 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | L | 59 | PRO | 0 | -0.013 | -0.002 | 28.921 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | L | 60 | ASP | -1 | -0.844 | -0.949 | 29.851 | 9.577 | 9.577 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | L | 61 | ARG | 1 | 0.854 | 0.942 | 29.820 | -9.580 | -9.580 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | L | 62 | PHE | 0 | 0.005 | 0.015 | 25.301 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | L | 63 | THR | 0 | -0.022 | -0.017 | 26.181 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | L | 64 | GLY | 0 | 0.038 | 0.024 | 22.258 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | L | 65 | SER | 0 | -0.011 | -0.004 | 21.805 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | L | 66 | GLY | 0 | 0.042 | 0.012 | 19.298 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | L | 67 | SER | 0 | -0.021 | -0.025 | 17.361 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | L | 68 | ALA | 0 | 0.023 | 0.024 | 14.798 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | L | 69 | THR | 0 | -0.006 | -0.009 | 12.045 | 0.995 | 0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | L | 70 | ASP | -1 | -0.869 | -0.930 | 14.097 | 15.443 | 15.443 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | L | 71 | PHE | 0 | 0.002 | 0.006 | 13.624 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | L | 72 | THR | 0 | -0.028 | -0.023 | 17.833 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | L | 73 | LEU | 0 | -0.002 | 0.023 | 20.343 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | L | 74 | THR | 0 | 0.006 | -0.016 | 21.968 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | L | 75 | ILE | 0 | -0.024 | -0.001 | 25.421 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | L | 76 | SER | 0 | -0.017 | -0.029 | 28.176 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | L | 77 | SER | 0 | 0.030 | 0.013 | 31.598 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | L | 78 | VAL | 0 | -0.066 | -0.020 | 29.355 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | L | 79 | GLN | 0 | 0.035 | 0.009 | 31.774 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | L | 80 | ALA | 0 | 0.019 | 0.005 | 32.179 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | L | 81 | ASP | -1 | -0.914 | -0.963 | 32.292 | 9.518 | 9.518 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | L | 82 | ASP | -1 | -0.853 | -0.932 | 28.276 | 10.524 | 10.524 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | L | 83 | ASP | -1 | -0.912 | -0.938 | 27.212 | 11.187 | 11.187 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | L | 84 | ALA | 0 | -0.018 | -0.030 | 23.847 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | L | 85 | ASP | -1 | -0.898 | -0.925 | 19.519 | 14.084 | 14.084 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | L | 86 | TYR | 0 | -0.044 | -0.051 | 19.388 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | L | 87 | TYR | 0 | -0.004 | 0.013 | 13.935 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | L | 89 | GLY | 0 | 0.034 | 0.012 | 10.425 | 1.434 | 1.434 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | L | 90 | GLN | 0 | 0.008 | 0.005 | 5.547 | -6.020 | -6.020 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | L | 91 | SER | 0 | -0.012 | -0.025 | 8.901 | 1.593 | 1.593 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | L | 92 | TYR | 0 | -0.040 | 0.001 | 8.645 | -1.483 | -1.483 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | L | 93 | SER | 0 | 0.002 | -0.002 | 4.836 | -1.116 | -1.116 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | L | 94 | SER | 0 | -0.042 | 0.004 | 6.211 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | L | 95 | PRO | 0 | 0.038 | 0.012 | 2.804 | -5.119 | -2.027 | 0.796 | -1.534 | -2.354 | 0.014 |
95 | L | 96 | LEU | 0 | 0.022 | -0.005 | 4.618 | 0.639 | 0.705 | -0.001 | -0.007 | -0.058 | 0.000 |
96 | L | 97 | THR | 0 | -0.038 | -0.013 | 2.854 | 0.355 | 1.071 | 0.098 | -0.182 | -0.633 | 0.001 |
97 | L | 98 | PHE | 0 | 0.002 | -0.018 | 6.329 | -4.481 | -4.481 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | L | 99 | GLY | 0 | 0.011 | 0.019 | 8.293 | 1.827 | 1.827 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | L | 100 | GLY | 0 | -0.027 | -0.030 | 10.561 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | L | 101 | GLY | 0 | -0.023 | -0.008 | 12.683 | -1.000 | -1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | L | 102 | THR | 0 | -0.098 | -0.073 | 15.877 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | L | 103 | LYS | 1 | 0.950 | 0.989 | 19.204 | -12.002 | -12.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | L | 104 | LEU | 0 | -0.060 | -0.029 | 22.392 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | L | 105 | GLU | -1 | -0.894 | -0.956 | 25.443 | 10.495 | 10.495 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | L | 106 | LEU | 0 | 0.026 | 0.004 | 28.780 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | L | 107 | LYS | 1 | 0.890 | 0.957 | 32.254 | -8.958 | -8.958 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | L | 108 | ARG | 1 | 0.853 | 0.903 | 34.986 | -7.757 | -7.757 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | L | 109 | ALA | 0 | -0.003 | 0.003 | 38.611 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | L | 110 | ASP | -1 | -0.869 | -0.940 | 41.466 | 7.507 | 7.507 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | L | 111 | ALA | 0 | -0.034 | -0.022 | 42.715 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | L | 112 | ALA | 0 | 0.033 | 0.014 | 43.624 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | L | 113 | PRO | 0 | -0.022 | 0.005 | 43.647 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | L | 114 | THR | 0 | 0.012 | 0.018 | 45.443 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | L | 115 | SER | 0 | -0.018 | -0.017 | 46.476 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | L | 116 | SER | 0 | -0.015 | -0.008 | 47.700 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | L | 117 | ILE | 0 | -0.024 | -0.008 | 48.092 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | L | 118 | PHE | 0 | -0.006 | -0.008 | 46.655 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | L | 119 | PRO | 0 | -0.003 | 0.000 | 49.959 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | L | 120 | PRO | 0 | 0.000 | 0.007 | 50.152 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | L | 121 | SER | 0 | 0.051 | 0.034 | 49.826 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | L | 122 | SER | 0 | 0.009 | -0.009 | 52.010 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | L | 123 | GLU | -1 | -0.836 | -0.944 | 50.583 | 6.181 | 6.181 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | L | 124 | GLN | 0 | 0.022 | 0.011 | 46.151 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | L | 125 | LEU | 0 | 0.022 | 0.030 | 50.119 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | L | 126 | SER | 0 | -0.006 | 0.004 | 53.195 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | L | 127 | SER | 0 | -0.101 | -0.065 | 49.012 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | L | 128 | GLY | 0 | -0.032 | -0.018 | 50.431 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | L | 129 | GLY | 0 | -0.023 | -0.007 | 48.575 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | L | 130 | ALA | 0 | 0.016 | -0.008 | 49.109 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | L | 131 | SER | 0 | -0.022 | 0.009 | 44.892 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | L | 132 | VAL | 0 | -0.008 | 0.010 | 47.233 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | L | 133 | VAL | 0 | 0.016 | 0.010 | 43.806 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | L | 134 | CYS | 0 | -0.055 | -0.014 | 45.068 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | L | 135 | PHE | 0 | 0.013 | -0.009 | 40.258 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | L | 136 | LEU | 0 | -0.008 | -0.012 | 42.111 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | L | 137 | ASN | 0 | 0.067 | 0.024 | 41.744 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | L | 138 | SER | 0 | 0.053 | 0.023 | 41.095 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | L | 139 | PHE | 0 | -0.039 | 0.003 | 38.346 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | L | 140 | TYR | 0 | 0.051 | 0.026 | 34.488 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | L | 141 | PRO | 0 | 0.014 | 0.002 | 36.904 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | L | 142 | LYS | 1 | 1.009 | 1.009 | 30.110 | -10.215 | -10.215 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | L | 143 | SER | 0 | -0.061 | -0.021 | 36.073 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | L | 144 | ILE | 0 | 0.051 | 0.022 | 37.404 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | L | 145 | ALA | 0 | -0.006 | 0.005 | 39.623 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | L | 146 | VAL | 0 | 0.035 | 0.016 | 42.139 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | L | 147 | LYS | 1 | 0.860 | 0.933 | 44.163 | -6.616 | -6.616 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | L | 148 | TRP | 0 | 0.037 | 0.016 | 44.613 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | L | 149 | LYS | 1 | 0.836 | 0.914 | 48.941 | -6.086 | -6.086 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | L | 150 | VAL | 0 | 0.002 | -0.002 | 52.220 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | L | 151 | ASP | -1 | -0.774 | -0.889 | 54.803 | 5.368 | 5.368 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | L | 152 | GLY | 0 | 0.006 | 0.004 | 57.198 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | L | 153 | SER | 0 | -0.011 | 0.005 | 55.393 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | L | 154 | LYN | 0 | 0.006 | -0.005 | 47.421 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | L | 155 | ARG | 1 | 0.863 | 0.949 | 47.844 | -6.629 | -6.629 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | L | 156 | ALA | 0 | 0.043 | 0.012 | 44.611 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | L | 157 | ASN | 0 | -0.024 | -0.007 | 43.891 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | L | 158 | GLY | 0 | 0.036 | 0.004 | 43.104 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | L | 159 | THR | 0 | 0.005 | 0.006 | 41.443 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | L | 160 | ALA | 0 | -0.002 | 0.009 | 37.799 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | L | 161 | ASN | 0 | 0.024 | 0.015 | 37.287 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | L | 162 | SER | 0 | 0.011 | 0.008 | 33.901 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | L | 163 | TRP | 0 | -0.025 | -0.023 | 32.954 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | L | 164 | THR | 0 | 0.005 | 0.019 | 33.057 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | L | 165 | ASP | -1 | -0.932 | -0.972 | 28.264 | 10.850 | 10.850 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | L | 166 | GLN | 0 | -0.061 | -0.037 | 31.004 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | L | 167 | ASP | -1 | -0.809 | -0.907 | 32.569 | 8.492 | 8.492 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | L | 168 | SER | 0 | 0.005 | -0.017 | 31.914 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | L | 169 | ALA | 0 | -0.014 | 0.013 | 34.181 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | L | 170 | SER | 0 | -0.053 | -0.027 | 37.721 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | L | 171 | SER | 0 | 0.044 | 0.024 | 35.157 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | L | 172 | THR | 0 | -0.075 | -0.023 | 36.261 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | L | 173 | TYR | 0 | 0.001 | -0.007 | 31.110 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | L | 174 | SER | 0 | 0.021 | -0.006 | 36.865 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | L | 175 | MET | 0 | -0.078 | 0.002 | 37.072 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | L | 176 | SER | 0 | 0.016 | -0.006 | 38.620 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | L | 177 | SER | 0 | -0.002 | -0.011 | 39.498 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | L | 178 | THR | 0 | 0.022 | -0.003 | 41.121 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | L | 179 | LEU | 0 | -0.008 | 0.014 | 42.855 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | L | 180 | THR | 0 | 0.035 | 0.013 | 43.460 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | L | 181 | LEU | 0 | -0.086 | -0.058 | 45.975 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | L | 182 | THR | 0 | 0.051 | 0.025 | 49.136 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | L | 183 | LYS | 1 | 0.996 | 0.988 | 51.139 | -5.838 | -5.838 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | L | 184 | ASP | -1 | -0.834 | -0.912 | 54.058 | 5.577 | 5.577 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | L | 185 | LYS | 1 | 0.804 | 0.905 | 49.480 | -6.476 | -6.476 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | L | 186 | TYR | 0 | 0.045 | 0.006 | 53.157 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | L | 187 | GLU | -1 | -0.858 | -0.949 | 54.966 | 5.442 | 5.442 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | L | 188 | ARG | 1 | 0.869 | 0.966 | 57.089 | -5.670 | -5.670 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | L | 189 | HIS | 1 | 0.784 | 0.905 | 56.111 | -5.646 | -5.646 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | L | 190 | ASN | 0 | 0.060 | 0.024 | 59.244 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | L | 191 | SER | 0 | -0.013 | 0.006 | 58.277 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | L | 192 | TYR | 0 | -0.034 | -0.012 | 52.372 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | L | 193 | THR | 0 | -0.017 | -0.011 | 52.891 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | L | 195 | GLU | -1 | -0.860 | -0.944 | 48.954 | 6.003 | 6.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | L | 196 | ALA | 0 | 0.035 | 0.014 | 45.348 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | L | 197 | THR | 0 | -0.039 | -0.003 | 44.302 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | L | 198 | HIS | 0 | 0.078 | 0.014 | 40.498 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | L | 199 | LYS | 1 | 0.961 | 0.981 | 40.824 | -7.582 | -7.582 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | L | 200 | THR | 0 | -0.030 | -0.022 | 44.449 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | L | 201 | SER | 0 | -0.026 | -0.006 | 46.771 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | L | 202 | SER | 0 | -0.012 | 0.002 | 49.097 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | L | 203 | SER | 0 | 0.005 | 0.007 | 51.341 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | L | 204 | PRO | 0 | -0.024 | -0.017 | 49.739 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | L | 205 | VAL | 0 | 0.036 | 0.020 | 49.048 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | L | 206 | VAL | 0 | -0.007 | -0.007 | 50.212 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | L | 207 | LYS | 1 | 0.942 | 0.969 | 50.964 | -6.019 | -6.019 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | L | 208 | SER | 0 | -0.033 | -0.026 | 52.698 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | L | 209 | PHE | 0 | 0.034 | 0.018 | 52.458 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | L | 210 | ASN | 0 | 0.062 | 0.025 | 56.998 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | L | 211 | ARG | 1 | 0.971 | 0.964 | 57.833 | -5.349 | -5.349 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | L | 212 | ASN | 0 | -0.077 | -0.036 | 59.722 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | L | 213 | GLU | -1 | -0.909 | -0.955 | 61.635 | 5.037 | 5.037 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | L | 214 | CYS | 0 | -0.074 | -0.010 | 57.468 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |