![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LN4K9
Calculation Name: 4DK2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4DK2
Chain ID: A
UniProt ID: Q57ZH3
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptHSide |
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 | 260 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3333052.320343 |
---|---|
FMO2-HF: Nuclear repulsion | 3230448.309723 |
FMO2-HF: Total energy | -102604.01062 |
FMO2-MP2: Total energy | -102903.398462 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037697/ligand_interaction/ligand_F037697.png)
Ligand Interaction
![ligand interaction](./Kdata/F037697/ligand_interaction/ligand_interaction_F037697.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:8:SER)
Summations of interaction energy for
fragment #1(A:8:SER)
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. |
2.739 | 4.18 | -0.015 | -0.547 | -0.878 | 0.003 |
Interaction energy analysis for fragmet #1(A:8:SER)
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 | 10 | SER | 0 | 0.012 | -0.032 | 3.840 | -0.472 | 0.771 | -0.013 | -0.536 | -0.694 | 0.003 |
4 | A | 11 | PRO | 0 | 0.073 | 0.011 | 4.913 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 12 | LEU | 0 | 0.001 | 0.010 | 7.838 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 13 | ILE | 0 | -0.008 | 0.013 | 8.165 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | LEU | 0 | 0.032 | 0.018 | 6.505 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | ARG | 1 | 0.866 | 0.923 | 10.506 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | SER | 0 | -0.026 | -0.016 | 13.269 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | LEU | 0 | 0.019 | 0.015 | 11.257 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | ALA | 0 | 0.037 | 0.027 | 14.728 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | GLU | -1 | -0.825 | -0.910 | 16.529 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | LEU | 0 | -0.017 | -0.007 | 17.159 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | GLN | 0 | 0.109 | 0.076 | 18.720 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | ASP | -1 | -0.774 | -0.875 | 20.540 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | GLY | 0 | -0.016 | 0.009 | 22.665 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | LEU | 0 | -0.034 | -0.014 | 22.069 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | ASN | 0 | -0.001 | 0.001 | 22.996 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | THR | 0 | -0.067 | -0.048 | 26.239 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | VAL | 0 | -0.067 | -0.032 | 28.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | VAL | 0 | -0.051 | -0.009 | 29.566 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ASP | -1 | -0.826 | -0.928 | 30.529 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | LYS | 1 | 0.965 | 0.978 | 30.425 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | ASN | 0 | -0.083 | -0.042 | 30.935 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | TRP | 0 | 0.030 | 0.027 | 22.386 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | ARG | 1 | 0.821 | 0.886 | 23.312 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | GLN | 0 | 0.003 | -0.004 | 27.736 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | LEU | 0 | -0.033 | -0.004 | 30.971 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | ARG | 1 | 0.827 | 0.927 | 26.551 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | ARG | 1 | 0.856 | 0.915 | 26.951 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | PRO | 0 | 0.078 | 0.032 | 21.864 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | GLY | 0 | 0.037 | 0.010 | 22.729 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | ASP | -1 | -0.785 | -0.875 | 24.958 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | TRP | 0 | -0.001 | -0.006 | 20.602 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | SER | 0 | -0.006 | -0.018 | 20.407 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | LEU | 0 | -0.010 | 0.002 | 21.532 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | ALA | 0 | -0.001 | 0.000 | 22.969 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | ILE | 0 | 0.019 | 0.008 | 16.958 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | THR | 0 | -0.036 | -0.021 | 20.454 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | MET | 0 | -0.042 | -0.038 | 22.255 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | GLU | -1 | -0.829 | -0.905 | 21.067 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | ALA | 0 | -0.018 | -0.011 | 19.280 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | ALA | 0 | -0.031 | -0.019 | 21.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | GLU | -1 | -0.929 | -0.955 | 24.533 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | LEU | 0 | -0.001 | 0.014 | 19.014 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | LEU | 0 | -0.047 | -0.015 | 21.466 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | ASP | -1 | -0.834 | -0.890 | 23.982 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | SER | 0 | 0.011 | -0.003 | 24.865 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | TYR | 0 | 0.003 | -0.024 | 20.793 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | PRO | 0 | -0.109 | -0.041 | 26.647 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | TRP | 0 | 0.016 | -0.021 | 27.095 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | LYS | 1 | 0.761 | 0.884 | 28.939 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | TRP | 0 | 0.069 | 0.023 | 30.408 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | TRP | 0 | -0.026 | -0.007 | 33.254 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | LYS | 1 | 0.896 | 0.952 | 35.774 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | ASN | 0 | 0.008 | 0.010 | 36.554 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | VAL | 0 | -0.035 | -0.022 | 33.657 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | LYS | 1 | 0.937 | 0.945 | 29.725 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | ALA | 0 | -0.081 | -0.017 | 31.577 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | GLN | 0 | -0.002 | -0.021 | 24.490 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | PRO | 0 | 0.017 | 0.010 | 24.066 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | ASP | -1 | -0.872 | -0.925 | 26.515 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | LEU | 0 | 0.029 | 0.009 | 20.948 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | GLN | 0 | 0.007 | -0.008 | 23.164 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | ASN | 0 | -0.024 | -0.016 | 24.589 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | VAL | 0 | 0.055 | 0.036 | 19.580 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | LYS | 1 | 0.860 | 0.933 | 19.671 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | ILE | 0 | 0.000 | 0.009 | 20.268 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | GLU | -1 | -0.730 | -0.868 | 21.478 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | LEU | 0 | -0.063 | -0.035 | 15.163 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | THR | 0 | -0.055 | -0.047 | 16.990 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | ASP | -1 | -0.874 | -0.933 | 18.911 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | ILE | 0 | -0.018 | -0.014 | 15.569 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | LEU | 0 | -0.017 | 0.006 | 13.211 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | HIS | 0 | -0.031 | -0.028 | 16.164 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | PHE | 0 | 0.025 | 0.018 | 19.307 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | SER | 0 | -0.049 | -0.014 | 14.413 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | LEU | 0 | -0.006 | -0.003 | 13.473 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | SER | 0 | -0.015 | -0.025 | 16.461 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | GLY | 0 | 0.014 | 0.001 | 18.744 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | ALA | 0 | -0.035 | -0.017 | 14.833 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | MET | 0 | -0.080 | -0.024 | 16.793 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | GLN | 0 | -0.092 | -0.039 | 19.750 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | VAL | 0 | 0.018 | 0.009 | 17.920 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | SER | 0 | -0.022 | 0.001 | 17.804 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 112 | LYS | 1 | 0.790 | 0.882 | 15.381 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 113 | HIS | 0 | -0.028 | -0.021 | 17.861 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 114 | TRP | 0 | 0.019 | 0.008 | 17.445 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 115 | CYS | 0 | -0.032 | -0.006 | 15.577 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 116 | TYR | 0 | 0.033 | 0.009 | 17.641 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 117 | PHE | 0 | 0.043 | 0.006 | 13.004 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 118 | ASP | -1 | -0.792 | -0.869 | 17.728 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 119 | GLN | 0 | 0.014 | 0.009 | 15.279 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 120 | PRO | 0 | 0.012 | 0.001 | 17.372 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 121 | ARG | 1 | 0.915 | 0.962 | 20.437 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 122 | ALA | 0 | 0.035 | 0.033 | 24.267 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 123 | LEU | 0 | -0.010 | -0.013 | 25.597 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 124 | PRO | 0 | -0.027 | -0.019 | 28.498 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 125 | ALA | 0 | 0.028 | 0.023 | 30.782 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 126 | ALA | 0 | 0.016 | -0.005 | 31.731 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 127 | GLY | 0 | -0.016 | -0.012 | 33.040 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 128 | GLY | 0 | -0.016 | -0.005 | 34.470 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 129 | ALA | 0 | 0.002 | 0.002 | 31.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 130 | GLU | -1 | -0.838 | -0.924 | 33.586 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 131 | TYR | 0 | -0.076 | -0.052 | 35.506 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 132 | VAL | 0 | -0.007 | 0.004 | 32.689 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 133 | ALA | 0 | -0.035 | -0.002 | 33.291 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 134 | CYS | 0 | -0.048 | -0.018 | 34.252 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 135 | VAL | 0 | -0.021 | -0.024 | 34.214 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 136 | GLU | -1 | -0.819 | -0.893 | 30.828 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 137 | THR | 0 | -0.082 | -0.050 | 30.428 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 138 | PRO | 0 | -0.018 | -0.033 | 30.313 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 139 | GLY | 0 | 0.020 | 0.006 | 26.426 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 140 | SER | 0 | 0.008 | 0.019 | 25.321 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 141 | SER | 0 | -0.040 | -0.021 | 25.143 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 142 | LEU | 0 | -0.098 | -0.028 | 21.409 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 143 | SER | 0 | 0.015 | -0.001 | 17.364 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 144 | ALA | 0 | -0.012 | -0.010 | 18.530 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 145 | PRO | 0 | -0.038 | -0.022 | 17.820 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 146 | VAL | 0 | 0.044 | 0.042 | 12.275 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 147 | SER | 0 | -0.018 | -0.015 | 14.224 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 148 | ALA | 0 | 0.048 | -0.007 | 13.075 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 149 | ASP | -1 | -0.945 | -0.975 | 11.519 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 150 | GLU | -1 | -0.889 | -0.932 | 9.883 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 151 | CYS | 0 | -0.105 | -0.022 | 8.972 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 152 | ASP | -1 | -0.861 | -0.931 | 4.650 | 2.817 | 2.930 | -0.001 | -0.006 | -0.106 | 0.000 |
127 | A | 153 | LEU | 0 | -0.004 | -0.022 | 4.580 | -0.760 | -0.675 | -0.001 | -0.005 | -0.078 | 0.000 |
128 | A | 154 | ALA | 0 | -0.010 | -0.003 | 6.946 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 155 | ASP | -1 | -0.822 | -0.894 | 8.751 | 0.974 | 0.974 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 156 | PHE | 0 | -0.100 | -0.066 | 8.489 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 157 | MET | 0 | -0.027 | 0.009 | 9.753 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 158 | PHE | 0 | -0.001 | -0.009 | 11.487 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 159 | PHE | 0 | -0.001 | 0.025 | 8.972 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 160 | PRO | 0 | -0.010 | -0.013 | 14.181 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 161 | LEU | 0 | 0.028 | -0.001 | 15.021 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 162 | SER | 0 | -0.013 | 0.008 | 18.051 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 163 | ASP | -1 | -0.831 | -0.906 | 20.235 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 164 | THR | 0 | 0.045 | 0.012 | 20.975 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 165 | ASN | 0 | -0.062 | -0.032 | 22.408 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 166 | ASN | 0 | 0.040 | 0.014 | 17.477 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 167 | ALA | 0 | 0.014 | 0.033 | 17.835 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 168 | LEU | 0 | -0.031 | -0.030 | 19.148 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 169 | ALA | 0 | 0.012 | 0.023 | 18.467 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 170 | SER | 0 | 0.044 | 0.009 | 14.650 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 171 | PHE | 0 | 0.019 | -0.006 | 15.643 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 172 | GLN | 0 | 0.000 | -0.009 | 17.939 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 173 | ASN | 0 | -0.037 | -0.023 | 14.758 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 174 | ILE | 0 | 0.022 | 0.019 | 13.293 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 175 | ILE | 0 | 0.024 | 0.020 | 15.588 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 176 | ARG | 1 | 0.781 | 0.893 | 17.281 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 177 | LEU | 0 | 0.022 | 0.013 | 11.606 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 178 | ALA | 0 | -0.005 | 0.002 | 15.720 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 179 | SER | 0 | -0.047 | -0.026 | 17.858 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 180 | LEU | 0 | -0.049 | -0.014 | 17.368 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 181 | GLN | 0 | -0.053 | -0.032 | 18.244 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 182 | ARG | 1 | 0.909 | 0.975 | 12.132 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 183 | PHE | 0 | 0.012 | -0.005 | 12.972 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 184 | GLN | 0 | 0.036 | 0.014 | 9.495 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 185 | LEU | 0 | 0.050 | 0.028 | 7.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 186 | VAL | 0 | 0.031 | 0.017 | 9.227 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 187 | THR | 0 | -0.025 | -0.020 | 9.948 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 188 | SER | 0 | 0.000 | -0.013 | 5.375 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 189 | ALA | 0 | 0.025 | 0.017 | 7.408 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 190 | VAL | 0 | 0.005 | -0.009 | 9.343 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 191 | ILE | 0 | -0.040 | -0.019 | 8.873 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 192 | ALA | 0 | 0.013 | 0.011 | 7.339 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 193 | ALA | 0 | 0.010 | 0.004 | 9.357 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 194 | ALA | 0 | -0.038 | -0.019 | 12.837 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 195 | ASP | -1 | -0.892 | -0.956 | 10.526 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 196 | ASP | -1 | -0.801 | -0.898 | 12.568 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 197 | ILE | 0 | -0.081 | -0.034 | 13.942 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 198 | GLY | 0 | -0.024 | -0.010 | 16.000 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 199 | PHE | 0 | -0.083 | -0.047 | 16.230 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 200 | ASN | 0 | 0.057 | 0.028 | 14.197 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 201 | LEU | 0 | 0.042 | 0.016 | 13.533 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 202 | VAL | 0 | 0.016 | 0.006 | 10.912 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 203 | ALA | 0 | 0.022 | 0.006 | 14.254 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 204 | TYR | 0 | 0.023 | 0.002 | 17.023 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 205 | TYR | 0 | -0.020 | -0.025 | 16.601 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 206 | VAL | 0 | 0.009 | 0.008 | 17.003 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 207 | ALA | 0 | 0.024 | 0.009 | 19.676 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 208 | LYS | 1 | 0.944 | 0.972 | 22.121 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 209 | HIS | 0 | -0.045 | -0.018 | 21.164 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 210 | THR | 0 | 0.001 | -0.008 | 23.446 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 211 | LEU | 0 | -0.013 | -0.004 | 25.857 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 212 | ASN | 0 | -0.048 | -0.035 | 26.370 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 213 | GLY | 0 | 0.041 | 0.030 | 28.011 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 214 | ILE | 0 | 0.021 | 0.001 | 29.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 215 | ARG | 1 | 0.929 | 0.966 | 31.080 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 216 | GLN | 0 | -0.014 | -0.002 | 31.127 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 217 | MET | 0 | 0.017 | 0.034 | 32.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 218 | LYS | 1 | 0.828 | 0.891 | 36.621 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 219 | GLY | 0 | 0.019 | 0.002 | 39.792 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 220 | TYR | 0 | 0.035 | 0.025 | 34.562 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 221 | LYS | 1 | 0.822 | 0.901 | 37.721 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 222 | ASP | -1 | -0.792 | -0.855 | 40.255 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 223 | GLY | 0 | 0.006 | 0.014 | 41.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 224 | THR | 0 | -0.092 | -0.061 | 42.345 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 225 | TYR | 0 | -0.128 | -0.090 | 37.065 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 226 | VAL | 0 | 0.002 | 0.001 | 39.116 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 227 | LYS | 1 | 0.855 | 0.915 | 34.346 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 228 | VAL | 0 | 0.015 | 0.013 | 33.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 229 | GLN | 0 | -0.017 | -0.007 | 35.372 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 230 | LYS | 1 | 0.875 | 0.920 | 37.238 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 231 | GLY | 0 | 0.020 | 0.002 | 39.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 232 | VAL | 0 | 0.008 | 0.032 | 33.132 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 233 | GLU | -1 | -0.773 | -0.882 | 31.555 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 234 | ASP | -1 | -0.817 | -0.921 | 30.680 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 235 | ASN | 0 | -0.021 | -0.033 | 27.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 236 | GLU | -1 | -0.862 | -0.914 | 27.402 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 237 | LEU | 0 | -0.029 | -0.016 | 28.715 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 238 | LEU | 0 | -0.017 | -0.014 | 24.831 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 239 | HIS | 0 | -0.036 | -0.018 | 23.133 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 240 | GLY | 0 | 0.025 | 0.007 | 24.218 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 241 | CYS | 0 | -0.118 | -0.053 | 24.799 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 242 | ILE | 0 | -0.009 | -0.020 | 19.606 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 243 | SER | 0 | 0.007 | 0.016 | 19.898 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 244 | PRO | 0 | -0.080 | -0.034 | 20.831 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 245 | PHE | 0 | -0.066 | -0.014 | 16.377 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 246 | SER | 0 | 0.033 | 0.005 | 13.414 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 247 | LEU | 0 | 0.072 | 0.012 | 8.363 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 248 | ASP | -1 | -0.914 | -0.940 | 8.240 | -0.869 | -0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 249 | ASP | -1 | -0.821 | -0.873 | 9.750 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 250 | VAL | 0 | -0.083 | -0.052 | 12.233 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 251 | THR | 0 | -0.035 | -0.037 | 7.820 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 252 | ASN | 0 | 0.066 | 0.043 | 8.079 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 253 | GLU | -1 | -0.832 | -0.902 | 8.415 | -1.285 | -1.285 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 254 | GLY | 0 | -0.011 | 0.006 | 10.354 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 255 | ASN | 0 | -0.027 | -0.025 | 13.658 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 256 | TYR | 0 | 0.043 | 0.032 | 12.239 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 257 | LYS | 1 | 0.957 | 0.979 | 14.341 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 258 | THR | 0 | -0.033 | -0.035 | 17.657 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 259 | LYS | 1 | 0.901 | 0.960 | 15.499 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 260 | TRP | 0 | -0.020 | -0.032 | 12.604 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 261 | ASP | -1 | -0.777 | -0.898 | 18.769 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 262 | ASP | -1 | -0.818 | -0.878 | 21.122 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 263 | ILE | 0 | -0.017 | 0.001 | 18.018 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 264 | MET | 0 | -0.023 | -0.007 | 22.176 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 265 | HIS | 0 | -0.019 | -0.008 | 24.527 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 266 | ARG | 1 | 0.839 | 0.893 | 23.361 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 267 | VAL | 0 | 0.001 | 0.005 | 24.954 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 268 | TYR | 0 | 0.010 | -0.023 | 27.658 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 269 | ASP | -1 | -0.824 | -0.878 | 30.137 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 270 | ALA | 0 | -0.045 | -0.011 | 30.114 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 271 | PHE | 0 | -0.041 | -0.042 | 29.348 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 272 | GLY | 0 | 0.011 | 0.031 | 33.554 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 273 | THR | 0 | -0.047 | -0.024 | 33.079 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 274 | PRO | 0 | 0.041 | 0.027 | 35.268 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 275 | LYS | 1 | 0.964 | 0.969 | 34.729 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 276 | GLU | -1 | -0.920 | -0.973 | 34.847 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 277 | GLU | -1 | -0.867 | -0.901 | 35.460 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 278 | ARG | 1 | 0.712 | 0.858 | 30.575 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 279 | LEU | 0 | -0.011 | 0.002 | 28.073 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 280 | ASN | 0 | 0.003 | -0.010 | 25.083 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 281 | ILE | 0 | 0.034 | -0.006 | 19.282 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 282 | GLY | 0 | -0.045 | -0.027 | 22.606 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 283 | HIS | 0 | -0.059 | -0.020 | 24.028 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 284 | TRP | 0 | 0.009 | 0.007 | 22.268 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 285 | LEU | 0 | -0.064 | -0.027 | 17.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 286 | LYS | 1 | 0.883 | 0.959 | 19.933 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |