
FMODB ID: N6QJQ
Calculation Name: 1KF6-B-Xray549
Preferred Name:
Target Type:
Ligand Name: flavin-adenine dinucleotide | iron/sulfur cluster | o-dodecanyl octaethylene glycol | 2-heptyl-4-hydroxy quinoline n-oxide | fe3-s4 cluster | oxaloacetate ion | pentaethylene glycol | fe2/s2 (inorganic) cluster | acetate ion | potassium ion
Ligand 3-letter code: FAD | SF4 | CE1 | HQO | F3S | OAA | 1PE | FES | ACT | K
Ligand of Interest (LOI):
PDB ID: 1KF6
Chain ID: B
UniProt ID: P00363
Base Structure: X-ray
Registration Date: 2025-10-11
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | ac.sh, 23 2024 Oct |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 243 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2867302.749611 |
---|---|
FMO2-HF: Nuclear repulsion | 2769331.335667 |
FMO2-HF: Total energy | -97971.413944 |
FMO2-MP2: Total energy | -98245.623304 |
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(B:1:ALA)
Summations of interaction energy for
fragment #1(B:1: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. |
-21.23 | -19.5 | -0.011 | -0.83 | -0.889 | -0.003 |
Interaction energy analysis for fragmet #1(B:1: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 | B | 3 | MET | 0 | -0.059 | -0.009 | 3.853 | 2.311 | 4.041 | -0.011 | -0.830 | -0.889 | -0.003 |
4 | B | 4 | LYS | 1 | 0.905 | 0.965 | 6.030 | 32.786 | 32.786 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 5 | ASN | 0 | 0.050 | 0.009 | 8.902 | -1.803 | -1.803 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 6 | LEU | 0 | -0.032 | -0.008 | 12.416 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 7 | LYS | 1 | 0.963 | 1.001 | 15.509 | 13.798 | 13.798 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 8 | ILE | 0 | -0.028 | -0.011 | 17.808 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 9 | GLU | -1 | -0.844 | -0.902 | 21.025 | -10.793 | -10.793 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 10 | VAL | 0 | -0.006 | -0.020 | 23.893 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 11 | VAL | 0 | -0.025 | -0.016 | 26.605 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 12 | ARG | 1 | 0.701 | 0.810 | 27.909 | 10.794 | 10.794 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 13 | TYR | 0 | 0.019 | -0.008 | 31.563 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 14 | ASN | 0 | 0.057 | 0.021 | 35.139 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 15 | PRO | 0 | 0.047 | 0.033 | 37.096 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 16 | GLU | -1 | -0.972 | -0.978 | 40.151 | -7.760 | -7.760 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 17 | VAL | 0 | -0.087 | -0.045 | 38.535 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 18 | ASP | -1 | -0.855 | -0.904 | 36.231 | -8.860 | -8.860 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 19 | THR | 0 | -0.011 | -0.016 | 39.841 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 20 | ALA | 0 | 0.010 | 0.002 | 40.228 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 21 | PRO | 0 | 0.002 | -0.003 | 35.360 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 22 | HIS | 1 | 0.824 | 0.913 | 32.570 | 9.539 | 9.539 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 23 | SER | 0 | -0.027 | -0.046 | 29.291 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 24 | ALA | 0 | -0.030 | 0.001 | 27.413 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 25 | PHE | 0 | -0.004 | -0.016 | 23.582 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 26 | TYR | 0 | 0.033 | 0.014 | 20.598 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 27 | GLU | -1 | -0.900 | -0.945 | 16.405 | -17.503 | -17.503 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 28 | VAL | 0 | -0.013 | -0.011 | 14.412 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 29 | PRO | 0 | 0.036 | 0.023 | 9.760 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 30 | TYR | 0 | 0.007 | -0.005 | 9.902 | 0.980 | 0.980 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 31 | ASP | -1 | -0.856 | -0.915 | 7.186 | -31.773 | -31.773 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 32 | ALA | 0 | -0.004 | -0.012 | 8.923 | 2.203 | 2.203 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 33 | THR | 0 | -0.089 | -0.062 | 11.212 | 2.330 | 2.330 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 34 | THR | 0 | 0.040 | 0.030 | 11.524 | 0.869 | 0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 35 | SER | 0 | -0.022 | -0.040 | 13.786 | 0.970 | 0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 36 | LEU | 0 | 0.041 | 0.007 | 17.509 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 37 | LEU | 0 | -0.032 | -0.016 | 20.008 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 38 | ASP | -1 | -0.809 | -0.875 | 15.866 | -17.578 | -17.578 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 39 | ALA | 0 | -0.010 | 0.001 | 17.040 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 40 | LEU | 0 | -0.018 | -0.017 | 17.885 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 41 | GLY | 0 | 0.016 | 0.016 | 20.486 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 42 | TYR | 0 | 0.042 | 0.019 | 14.119 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 43 | ILE | 0 | 0.018 | 0.000 | 18.207 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 44 | LYS | 1 | 0.817 | 0.904 | 20.798 | 11.952 | 11.952 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 45 | ASP | -1 | -0.927 | -0.968 | 19.656 | -14.629 | -14.629 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 46 | ASN | 0 | -0.111 | -0.057 | 17.259 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 47 | LEU | 0 | -0.069 | -0.029 | 18.563 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 48 | ALA | 0 | -0.016 | -0.015 | 22.342 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 49 | PRO | 0 | 0.064 | 0.041 | 25.283 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 50 | ASP | -1 | -0.830 | -0.880 | 26.958 | -10.491 | -10.491 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 51 | LEU | 0 | 0.031 | 0.035 | 24.381 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 52 | SER | 0 | -0.051 | -0.015 | 28.233 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 53 | TYR | 0 | 0.050 | 0.004 | 23.856 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 54 | ARG | 1 | 0.876 | 0.941 | 29.537 | 8.908 | 8.908 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 55 | TRP | 0 | -0.024 | -0.023 | 25.217 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 56 | SER | 0 | 0.057 | 0.021 | 28.325 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 57 | CYS | 0 | -0.126 | -0.083 | 27.169 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 58 | ARG | 1 | 0.991 | 0.986 | 21.385 | 13.318 | 13.318 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 59 | MET | 0 | 0.009 | -0.010 | 22.961 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 60 | ALA | 0 | -0.001 | -0.018 | 25.333 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 61 | ILE | 0 | -0.013 | -0.036 | 27.838 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 62 | CYS | -1 | -0.758 | -0.710 | 30.204 | -10.258 | -10.258 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 63 | GLY | 0 | 0.009 | 0.012 | 31.409 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 64 | SER | 0 | 0.009 | -0.093 | 30.705 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 65 | CYS | 0 | -0.013 | 0.020 | 26.532 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 66 | GLY | 0 | 0.018 | 0.004 | 28.445 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 67 | MET | 0 | 0.002 | 0.018 | 26.601 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 68 | MET | 0 | -0.007 | 0.028 | 29.979 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 69 | VAL | 0 | 0.011 | -0.009 | 23.741 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 70 | ASN | 0 | -0.003 | -0.014 | 24.464 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 71 | ASN | 0 | -0.007 | -0.010 | 28.100 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 72 | VAL | 0 | 0.004 | 0.026 | 28.818 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 73 | PRO | 0 | 0.017 | 0.013 | 29.737 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 74 | LYS | 1 | 0.914 | 0.948 | 24.449 | 11.712 | 11.712 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 75 | LEU | 0 | 0.032 | 0.008 | 26.721 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 76 | ALA | 0 | 0.099 | 0.043 | 23.429 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 77 | CYS | 0 | -0.076 | -0.060 | 21.888 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 78 | LYS | 1 | 0.884 | 0.948 | 22.263 | 11.586 | 11.586 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 79 | THR | 0 | 0.000 | 0.000 | 21.444 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 80 | PHE | 0 | -0.011 | -0.011 | 16.457 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 81 | LEU | 0 | 0.049 | 0.023 | 14.319 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 82 | ARG | 1 | 0.779 | 0.878 | 13.337 | 17.317 | 17.317 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 83 | ASP | -1 | -0.858 | -0.914 | 15.017 | -15.380 | -15.380 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 84 | TYR | 0 | -0.015 | -0.027 | 18.026 | 0.975 | 0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 85 | THR | 0 | -0.012 | -0.020 | 14.942 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 86 | ASP | -1 | -0.893 | -0.927 | 17.478 | -14.714 | -14.714 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 87 | GLY | 0 | -0.016 | -0.007 | 20.697 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 88 | MET | 0 | -0.045 | -0.006 | 20.199 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 89 | LYS | 1 | 0.859 | 0.937 | 22.732 | 9.856 | 9.856 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 90 | VAL | 0 | -0.023 | -0.013 | 23.555 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 91 | GLU | -1 | -0.808 | -0.907 | 26.754 | -9.588 | -9.588 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 92 | ALA | 0 | 0.038 | 0.023 | 30.428 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 93 | LEU | 0 | -0.060 | -0.021 | 32.815 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 94 | ALA | 0 | 0.075 | 0.008 | 34.215 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 95 | ASN | 0 | -0.048 | -0.048 | 36.842 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 96 | PHE | 0 | -0.026 | 0.010 | 37.888 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 97 | PRO | 0 | 0.030 | 0.021 | 39.803 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 98 | ILE | 0 | -0.011 | -0.014 | 35.841 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 99 | GLU | -1 | -0.911 | -0.944 | 37.986 | -7.571 | -7.571 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 100 | ARG | 1 | 0.876 | 0.905 | 32.628 | 9.519 | 9.519 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 101 | ASP | -1 | -0.821 | -0.877 | 30.536 | -10.403 | -10.403 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 102 | LEU | 0 | -0.001 | -0.007 | 26.822 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 103 | VAL | 0 | -0.088 | -0.034 | 31.359 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 104 | VAL | 0 | 0.028 | 0.019 | 34.198 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 105 | ASP | -1 | -0.750 | -0.850 | 37.279 | -7.432 | -7.432 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 106 | MET | 0 | -0.055 | -0.040 | 38.070 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 107 | THR | 0 | -0.028 | -0.031 | 41.095 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 108 | HIS | 0 | 0.071 | 0.036 | 44.805 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 109 | PHE | 0 | -0.048 | -0.017 | 40.086 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 110 | ILE | 0 | -0.037 | -0.019 | 41.380 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 111 | GLU | -1 | -0.840 | -0.925 | 45.107 | -6.345 | -6.345 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 112 | SER | 0 | -0.026 | -0.022 | 46.753 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 113 | LEU | 0 | -0.070 | -0.034 | 43.234 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 114 | GLU | -1 | -0.924 | -0.977 | 47.144 | -6.462 | -6.462 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 115 | ALA | 0 | -0.027 | -0.008 | 49.838 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 116 | ILE | 0 | -0.085 | -0.043 | 48.373 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 117 | LYS | 1 | 0.887 | 0.957 | 52.329 | 5.614 | 5.614 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 118 | PRO | 0 | 0.022 | 0.032 | 47.616 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 119 | TYR | 0 | 0.010 | -0.018 | 48.942 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 120 | ILE | 0 | -0.024 | -0.008 | 51.476 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 121 | ILE | 0 | 0.022 | 0.010 | 54.065 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 122 | GLY | 0 | -0.002 | -0.006 | 57.660 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 123 | ASN | 0 | -0.093 | -0.051 | 57.569 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 124 | SER | 0 | 0.015 | 0.005 | 60.180 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 125 | ARG | 1 | 0.823 | 0.918 | 58.199 | 5.418 | 5.418 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 126 | THR | 0 | -0.014 | -0.026 | 59.552 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 127 | ALA | 0 | 0.006 | -0.007 | 56.592 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 128 | ASP | -1 | -0.836 | -0.897 | 58.231 | -5.237 | -5.237 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 129 | GLN | 0 | -0.003 | 0.002 | 61.021 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 130 | GLY | 0 | 0.029 | 0.028 | 57.424 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 131 | THR | 0 | -0.008 | -0.004 | 52.316 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 132 | ASN | 0 | -0.002 | -0.007 | 54.885 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 133 | ILE | 0 | 0.011 | 0.010 | 54.835 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 134 | GLN | 0 | -0.039 | -0.022 | 50.449 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 135 | THR | 0 | 0.010 | -0.004 | 52.357 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 136 | PRO | 0 | 0.061 | 0.009 | 47.938 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 137 | ALA | 0 | 0.017 | 0.018 | 48.924 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 138 | GLN | 0 | 0.032 | 0.024 | 51.256 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 139 | MET | 0 | -0.009 | 0.002 | 46.202 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 140 | ALA | 0 | -0.005 | -0.014 | 46.285 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 141 | LYS | 1 | 0.882 | 0.970 | 47.098 | 5.871 | 5.871 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 142 | TYR | 0 | 0.024 | -0.007 | 46.353 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 143 | HIS | 0 | -0.021 | 0.002 | 40.129 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 144 | GLN | 0 | 0.011 | 0.020 | 39.763 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 145 | PHE | 0 | 0.009 | -0.006 | 41.018 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 146 | SER | 0 | -0.054 | -0.043 | 42.382 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 147 | GLY | 0 | -0.003 | 0.011 | 38.246 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 148 | CYS | 0 | -0.049 | -0.029 | 37.048 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 149 | ILE | 0 | -0.011 | -0.007 | 32.088 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 150 | ASN | 0 | 0.022 | -0.013 | 35.914 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 151 | CYS | 0 | -0.007 | 0.017 | 32.923 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 152 | GLY | 0 | 0.061 | 0.047 | 34.595 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 153 | LEU | 0 | -0.019 | -0.009 | 30.635 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 154 | CYS | 0 | -0.023 | -0.009 | 35.031 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 155 | TYR | 0 | 0.010 | -0.024 | 38.136 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 156 | ALA | 0 | 0.048 | 0.038 | 35.750 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 157 | ALA | 0 | -0.033 | -0.015 | 36.266 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 158 | CYS | 0 | -0.061 | -0.010 | 37.943 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 159 | PRO | 0 | 0.054 | 0.024 | 41.734 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 160 | GLN | 0 | 0.020 | -0.024 | 43.601 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 161 | PHE | 0 | -0.032 | -0.010 | 41.865 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 162 | GLY | 0 | 0.026 | 0.019 | 43.884 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 163 | LEU | 0 | -0.074 | -0.033 | 44.561 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 164 | ASN | 0 | -0.040 | -0.035 | 48.170 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 165 | PRO | 0 | 0.035 | 0.009 | 47.040 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 166 | GLU | -1 | -0.874 | -0.928 | 48.103 | -6.107 | -6.107 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 167 | PHE | 0 | -0.123 | -0.053 | 46.088 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 168 | ILE | 0 | 0.047 | 0.029 | 47.743 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 169 | GLY | 0 | 0.026 | 0.028 | 45.367 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 170 | PRO | 0 | -0.012 | -0.025 | 41.682 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 171 | ALA | 0 | 0.012 | 0.026 | 41.060 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 172 | ALA | 0 | 0.057 | 0.041 | 43.047 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 173 | ILE | 0 | 0.011 | 0.010 | 46.565 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 174 | THR | 0 | -0.035 | -0.040 | 42.709 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 175 | LEU | 0 | -0.008 | -0.003 | 43.817 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 176 | ALA | 0 | 0.027 | 0.014 | 46.438 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 177 | HIS | 0 | -0.036 | -0.025 | 48.507 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 178 | ARG | 1 | 0.877 | 0.908 | 45.394 | 6.738 | 6.738 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 179 | TYR | 0 | -0.048 | -0.020 | 47.593 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 180 | ASN | 0 | -0.021 | -0.009 | 51.303 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 181 | GLU | -1 | -0.863 | -0.936 | 50.650 | -5.849 | -5.849 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 182 | ASP | -1 | -0.769 | -0.823 | 50.283 | -6.324 | -6.324 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 183 | SER | 0 | 0.005 | -0.004 | 52.370 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 184 | ARG | 1 | 0.782 | 0.867 | 48.873 | 6.400 | 6.400 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 185 | ASP | -1 | -0.743 | -0.842 | 54.408 | -5.681 | -5.681 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 186 | HIS | 0 | -0.017 | -0.003 | 56.439 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 187 | GLY | 0 | 0.012 | -0.008 | 58.100 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 188 | LYS | 1 | 0.932 | 0.968 | 56.885 | 5.418 | 5.418 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 189 | LYS | 1 | 0.931 | 0.966 | 57.950 | 4.932 | 4.932 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 190 | GLU | -1 | -0.919 | -0.961 | 58.249 | -5.147 | -5.147 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 191 | ARG | 1 | 0.783 | 0.864 | 52.942 | 5.852 | 5.852 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 192 | MET | 0 | -0.034 | -0.009 | 56.315 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 193 | ALA | 0 | -0.004 | 0.006 | 58.241 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 194 | GLN | 0 | 0.040 | 0.023 | 54.032 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 195 | LEU | 0 | -0.026 | -0.018 | 51.802 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 196 | ASN | 0 | 0.014 | -0.010 | 55.004 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 197 | SER | 0 | 0.033 | 0.041 | 55.737 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 198 | GLN | 0 | -0.001 | 0.001 | 55.856 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 199 | ASN | 0 | 0.045 | 0.030 | 52.930 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 200 | GLY | 0 | 0.067 | 0.032 | 52.030 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 201 | VAL | 0 | -0.058 | -0.048 | 51.436 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 202 | TRP | 0 | -0.034 | -0.034 | 52.321 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 203 | SER | 0 | 0.041 | 0.042 | 50.773 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 204 | CYS | 0 | -0.050 | 0.007 | 47.631 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 205 | THR | 0 | 0.030 | 0.012 | 48.297 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 206 | PHE | 0 | -0.029 | -0.034 | 44.900 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 207 | VAL | 0 | 0.042 | 0.022 | 42.198 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 208 | GLY | 0 | 0.038 | 0.025 | 42.377 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 209 | TYR | 0 | 0.036 | 0.006 | 33.207 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 210 | CYS | 0 | -0.030 | -0.009 | 37.389 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 211 | SER | 0 | -0.038 | -0.063 | 37.847 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 212 | GLU | -1 | -0.917 | -0.947 | 34.456 | -9.067 | -9.067 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 213 | VAL | 0 | -0.021 | 0.007 | 32.714 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 214 | CYS | 0 | -0.067 | 0.006 | 32.813 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 215 | PRO | 0 | -0.003 | -0.015 | 29.983 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 216 | LYS | 1 | 0.819 | 0.895 | 30.091 | 9.744 | 9.744 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 217 | HIS | 0 | 0.026 | 0.015 | 30.997 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 218 | VAL | 0 | 0.040 | 0.005 | 35.879 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 219 | ASP | -1 | -0.821 | -0.881 | 38.925 | -7.217 | -7.217 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 220 | PRO | 0 | 0.049 | 0.014 | 39.763 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 221 | ALA | 0 | -0.013 | -0.007 | 42.478 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 222 | ALA | 0 | 0.003 | 0.005 | 44.188 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 223 | ALA | 0 | 0.004 | 0.012 | 45.418 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 224 | ILE | 0 | 0.011 | -0.006 | 45.442 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 225 | GLN | 0 | 0.021 | 0.015 | 48.605 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 226 | GLN | 0 | 0.013 | 0.010 | 48.096 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 227 | GLY | 0 | 0.067 | 0.032 | 51.193 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 228 | LYS | 1 | 0.830 | 0.916 | 51.195 | 6.254 | 6.254 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 229 | VAL | 0 | -0.009 | 0.013 | 54.774 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 230 | GLU | -1 | -0.806 | -0.891 | 55.614 | -5.366 | -5.366 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 231 | SER | 0 | 0.004 | -0.020 | 56.885 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 232 | SER | 0 | -0.007 | -0.022 | 58.638 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 233 | LYS | 1 | 0.807 | 0.887 | 58.218 | 5.526 | 5.526 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 234 | ASP | -1 | -0.862 | -0.919 | 61.094 | -5.051 | -5.051 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 235 | PHE | 0 | 0.039 | 0.021 | 62.663 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 236 | LEU | 0 | 0.006 | 0.014 | 64.514 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 237 | ILE | 0 | -0.009 | -0.017 | 64.570 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 238 | ALA | 0 | -0.049 | -0.031 | 66.630 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 239 | THR | 0 | -0.038 | -0.026 | 68.267 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 240 | LEU | 0 | -0.039 | -0.021 | 70.324 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 241 | LYS | 1 | 0.904 | 0.974 | 69.500 | 4.624 | 4.624 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 242 | PRO | 0 | -0.016 | -0.003 | 73.554 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 243 | ARG | 0 | 0.007 | 0.006 | 74.935 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |