FMODB ID: YV822
Calculation Name: 4JZ5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4JZ5
Chain ID: A
UniProt ID: B6D7J9
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 | 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 | 206 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2498661.822977 |
---|---|
FMO2-HF: Nuclear repulsion | 2417113.18058 |
FMO2-HF: Total energy | -81548.642397 |
FMO2-MP2: Total energy | -81785.881341 |
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(A:-3:GLY)
Summations of interaction energy for
fragment #1(A:-3:GLY)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-1.429 | 1.06 | -0.023 | -1.357 | -1.108 | 0.004 |
Interaction energy analysis for fragmet #1(A:-3:GLY)
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 | -1 | HIS | 0 | 0.045 | 0.022 | 3.766 | -0.462 | 1.926 | -0.023 | -1.322 | -1.042 | 0.004 |
4 | A | 0 | MET | 0 | -0.034 | -0.001 | 6.754 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1 | MET | 0 | -0.048 | -0.023 | 6.249 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 2 | VAL | 0 | 0.021 | 0.012 | 5.469 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 3 | LEU | 0 | 0.044 | 0.037 | 7.966 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 4 | VAL | 0 | -0.009 | -0.004 | 11.687 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 5 | LEU | 0 | -0.004 | 0.004 | 14.238 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 6 | ASP | -1 | -0.788 | -0.883 | 17.898 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 7 | ILE | 0 | 0.016 | 0.008 | 21.137 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 8 | SER | 0 | 0.029 | 0.003 | 24.328 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 9 | LYS | 1 | 0.912 | 0.962 | 28.002 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 10 | TRP | 0 | -0.040 | -0.037 | 29.159 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 11 | GLN | 0 | 0.016 | 0.015 | 25.075 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 12 | PRO | 0 | 0.003 | 0.003 | 28.428 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 13 | THR | 0 | -0.016 | -0.011 | 29.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 14 | VAL | 0 | 0.034 | 0.023 | 23.579 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 15 | ASN | 0 | -0.008 | 0.001 | 24.561 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 16 | TYR | 0 | 0.041 | -0.031 | 22.709 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 17 | SER | 0 | -0.021 | -0.002 | 21.144 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 18 | GLY | 0 | -0.010 | -0.011 | 20.346 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 19 | LEU | 0 | -0.021 | -0.020 | 17.974 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 20 | LYS | 1 | 0.848 | 0.918 | 16.100 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 21 | GLU | -1 | -0.977 | -0.961 | 14.134 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 22 | ASP | -1 | -0.863 | -0.933 | 11.914 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 23 | VAL | 0 | -0.095 | -0.045 | 11.624 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 24 | GLY | 0 | -0.001 | -0.001 | 11.094 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 25 | PHE | 0 | -0.012 | -0.029 | 12.010 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 26 | VAL | 0 | 0.010 | 0.006 | 15.085 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 27 | VAL | 0 | -0.010 | 0.009 | 18.482 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 28 | ILE | 0 | -0.003 | -0.003 | 21.018 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 29 | ARG | 1 | 0.858 | 0.934 | 24.597 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 30 | SER | 0 | 0.004 | -0.010 | 27.709 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 31 | SER | 0 | 0.005 | -0.008 | 30.185 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 32 | ASN | 0 | -0.010 | 0.018 | 32.383 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 33 | GLY | 0 | 0.053 | 0.023 | 34.993 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 34 | THR | 0 | 0.028 | -0.017 | 36.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 35 | GLN | 0 | -0.045 | 0.010 | 39.235 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 36 | LYS | 1 | 0.841 | 0.898 | 35.936 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 37 | TYR | 0 | 0.032 | 0.004 | 34.323 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 38 | ASP | -1 | -0.763 | -0.874 | 31.239 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 39 | GLU | -1 | -0.763 | -0.887 | 33.414 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 40 | ARG | 1 | 0.847 | 0.927 | 30.446 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 41 | LEU | 0 | 0.019 | 0.027 | 29.000 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 42 | GLU | -1 | -0.878 | -0.950 | 29.554 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 43 | GLN | 0 | -0.083 | -0.034 | 29.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 44 | HIS | 0 | 0.037 | 0.038 | 25.840 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 45 | ALA | 0 | 0.022 | 0.019 | 25.879 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 46 | LYS | 1 | 0.985 | 0.992 | 26.386 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 47 | GLY | 0 | -0.037 | -0.016 | 26.659 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 48 | LEU | 0 | -0.018 | -0.030 | 20.651 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 49 | ASP | -1 | -0.870 | -0.935 | 22.322 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 50 | LYS | 1 | 0.906 | 0.973 | 24.075 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 51 | VAL | 0 | -0.057 | -0.031 | 20.573 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 52 | GLY | 0 | 0.060 | 0.033 | 19.973 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 53 | MET | 0 | -0.128 | -0.047 | 15.901 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 54 | PRO | 0 | 0.000 | 0.008 | 14.822 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 55 | PHE | 0 | 0.028 | -0.010 | 17.940 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 56 | GLY | 0 | 0.067 | 0.038 | 20.041 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 57 | LEU | 0 | -0.045 | -0.015 | 21.905 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 58 | TYR | 0 | 0.082 | 0.021 | 24.045 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 59 | HIS | 1 | 0.740 | 0.867 | 26.139 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 60 | TYR | 0 | -0.051 | -0.047 | 29.675 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 61 | ALA | 0 | -0.029 | -0.023 | 31.345 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 62 | LEU | 0 | -0.073 | -0.045 | 33.727 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 63 | PHE | 0 | -0.007 | 0.016 | 33.998 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 64 | GLU | -1 | -0.906 | -0.982 | 39.011 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 65 | GLY | 0 | 0.015 | 0.018 | 41.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 66 | GLY | 0 | 0.011 | 0.002 | 42.140 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 67 | GLN | 0 | 0.026 | -0.009 | 42.282 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 68 | ASP | -1 | -0.792 | -0.883 | 41.697 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 69 | THR | 0 | -0.023 | -0.022 | 36.922 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 70 | ILE | 0 | 0.007 | 0.011 | 37.510 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 71 | ASN | 0 | 0.015 | 0.006 | 38.505 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 72 | GLU | -1 | -0.712 | -0.857 | 35.836 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 73 | ALA | 0 | -0.005 | 0.001 | 34.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 74 | ASN | 0 | 0.039 | 0.002 | 34.302 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 75 | MET | 0 | -0.045 | 0.013 | 35.410 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 76 | LEU | 0 | -0.008 | 0.006 | 28.105 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 77 | VAL | 0 | 0.029 | 0.011 | 31.468 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 78 | SER | 0 | -0.032 | -0.024 | 33.197 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 79 | ALA | 0 | -0.023 | -0.013 | 31.207 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 80 | TYR | 0 | 0.032 | 0.014 | 26.464 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 81 | LYS | 1 | 0.972 | 0.979 | 30.345 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 82 | LYS | 1 | 0.914 | 0.970 | 33.343 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 83 | CYS | 0 | -0.040 | -0.016 | 28.324 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 84 | ARG | 1 | 0.860 | 0.904 | 28.685 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 85 | GLN | 0 | -0.069 | -0.019 | 30.840 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 86 | LEU | 0 | -0.112 | -0.064 | 31.353 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 87 | GLY | 0 | 0.009 | 0.014 | 30.336 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 88 | ALA | 0 | 0.015 | 0.025 | 26.206 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 89 | GLU | -1 | -0.792 | -0.886 | 23.885 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 90 | PRO | 0 | -0.069 | -0.022 | 23.006 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 91 | THR | 0 | 0.013 | -0.019 | 18.735 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 92 | PHE | 0 | -0.064 | -0.034 | 18.656 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 93 | LEU | 0 | -0.030 | -0.001 | 21.774 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 94 | PHE | 0 | 0.021 | 0.012 | 18.955 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 95 | LEU | 0 | -0.007 | 0.006 | 25.042 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 96 | ASH | 0 | -0.103 | -0.090 | 26.826 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 97 | TYR | 0 | 0.043 | -0.006 | 27.947 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 98 | GLU | -1 | -0.808 | -0.880 | 28.822 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 99 | GLU | -1 | -0.865 | -0.903 | 31.337 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 100 | VAL | 0 | -0.021 | -0.017 | 35.145 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 101 | LYS | 1 | 0.935 | 0.971 | 37.953 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 102 | LEU | 0 | -0.055 | -0.012 | 38.684 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 103 | LYS | 1 | 0.952 | 0.978 | 41.919 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 104 | SER | 0 | -0.030 | -0.011 | 44.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 105 | GLY | 0 | 0.056 | 0.032 | 42.864 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 106 | ASN | 0 | 0.012 | 0.001 | 38.005 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 107 | VAL | 0 | 0.059 | 0.019 | 33.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 108 | VAL | 0 | 0.023 | 0.024 | 32.860 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 109 | ASN | 0 | 0.032 | 0.006 | 34.431 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 110 | GLU | -1 | -0.821 | -0.898 | 36.716 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 111 | CYS | 0 | -0.021 | -0.010 | 31.334 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 112 | GLN | 0 | -0.033 | -0.012 | 30.499 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 113 | ARG | 1 | 0.846 | 0.917 | 33.415 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 114 | PHE | 0 | -0.005 | 0.003 | 30.145 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 115 | ILE | 0 | 0.023 | -0.006 | 27.891 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 116 | ASP | -1 | -0.864 | -0.925 | 30.978 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 117 | HIS | 0 | -0.046 | -0.026 | 33.042 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 118 | VAL | 0 | 0.006 | -0.006 | 29.465 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 119 | LYS | 1 | 0.854 | 0.921 | 26.138 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 120 | GLY | 0 | -0.010 | 0.002 | 30.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 121 | GLN | 0 | -0.067 | -0.027 | 33.669 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 122 | THR | 0 | -0.052 | -0.034 | 29.487 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 123 | GLY | 0 | 0.009 | 0.018 | 29.228 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 124 | VAL | 0 | -0.043 | -0.008 | 24.101 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 125 | LYS | 1 | 0.919 | 0.956 | 20.145 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 126 | VAL | 0 | 0.018 | -0.004 | 23.971 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 127 | GLY | 0 | 0.005 | 0.012 | 22.357 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 128 | LEU | 0 | -0.032 | -0.018 | 23.191 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 129 | TYR | 0 | -0.025 | -0.033 | 22.137 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 130 | ALA | 0 | 0.026 | 0.018 | 24.390 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 131 | GLY | 0 | 0.042 | 0.029 | 24.549 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 132 | ASP | -1 | -0.756 | -0.857 | 24.275 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 133 | SER | 0 | -0.016 | -0.013 | 25.742 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 134 | PHE | 0 | 0.056 | 0.033 | 29.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 135 | TRP | 0 | 0.019 | -0.018 | 23.680 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 136 | LYS | 1 | 0.880 | 0.936 | 27.695 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 137 | THR | 0 | -0.038 | -0.019 | 30.125 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 138 | HIS | 1 | 0.855 | 0.932 | 32.390 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 139 | ASP | -1 | -0.863 | -0.923 | 32.264 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 140 | LEU | 0 | 0.021 | -0.008 | 28.246 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 141 | ASP | -1 | -0.837 | -0.892 | 26.300 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 142 | LYS | 1 | 0.857 | 0.930 | 28.255 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 143 | VAL | 0 | -0.043 | -0.004 | 28.732 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 144 | LYS | 1 | 0.915 | 0.959 | 27.783 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 145 | HIS | 0 | 0.040 | 0.004 | 22.685 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 146 | ASP | -1 | -0.817 | -0.900 | 21.688 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 147 | LEU | 0 | -0.051 | -0.039 | 16.074 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 148 | ARG | 1 | 0.805 | 0.893 | 19.429 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 149 | TRP | 0 | -0.026 | -0.007 | 18.662 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 150 | VAL | 0 | 0.016 | 0.005 | 19.412 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 151 | ALA | 0 | 0.033 | 0.027 | 19.973 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 152 | ARG | 1 | 0.848 | 0.909 | 21.365 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 153 | TYR | 0 | 0.067 | 0.009 | 21.156 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 154 | GLY | 0 | -0.033 | -0.001 | 23.082 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 155 | VAL | 0 | -0.028 | -0.026 | 23.831 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 156 | ASP | -1 | -0.773 | -0.844 | 23.736 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 157 | ASN | 0 | 0.013 | -0.002 | 22.123 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 158 | GLY | 0 | 0.036 | 0.019 | 21.315 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 159 | LYS | 1 | 0.892 | 0.937 | 16.523 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 160 | PRO | 0 | 0.004 | 0.006 | 14.013 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 161 | SER | 0 | 0.067 | 0.044 | 17.167 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 162 | THR | 0 | -0.048 | -0.038 | 19.179 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 163 | LYS | 1 | 0.992 | 1.001 | 13.679 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 164 | PRO | 0 | -0.031 | -0.018 | 18.400 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 165 | SER | 0 | -0.072 | -0.062 | 21.257 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 166 | ILE | 0 | 0.004 | 0.012 | 22.500 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 167 | PRO | 0 | 0.038 | 0.008 | 19.361 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 168 | TYR | 0 | -0.026 | -0.011 | 12.833 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 169 | ASP | -1 | -0.797 | -0.885 | 15.057 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 170 | LEU | 0 | -0.059 | -0.036 | 13.755 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 171 | TRP | 0 | -0.055 | -0.027 | 14.203 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 172 | GLN | 0 | 0.064 | 0.059 | 16.136 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 173 | TYR | 0 | 0.004 | -0.017 | 14.069 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 174 | THR | 0 | -0.074 | -0.046 | 18.860 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 175 | SER | 0 | 0.035 | 0.004 | 21.382 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 176 | LYS | 1 | 0.854 | 0.925 | 23.418 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 177 | GLY | 0 | 0.026 | 0.017 | 20.793 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 178 | ARG | 1 | 0.952 | 0.967 | 20.819 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 179 | ILE | 0 | 0.048 | 0.015 | 18.093 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 180 | LYS | 1 | 0.986 | 0.987 | 20.923 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 181 | ALA | 0 | -0.024 | -0.003 | 21.617 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 182 | ILE | 0 | 0.009 | 0.002 | 22.175 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 183 | ALA | 0 | -0.002 | 0.007 | 25.165 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 184 | SER | 0 | -0.021 | -0.011 | 27.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 185 | PRO | 0 | 0.006 | 0.012 | 25.638 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 186 | VAL | 0 | -0.021 | -0.011 | 20.804 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 187 | ASP | -1 | -0.787 | -0.876 | 21.370 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 188 | MET | 0 | -0.116 | -0.049 | 15.662 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 189 | ASN | 0 | 0.003 | -0.017 | 15.502 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 190 | THR | 0 | -0.036 | -0.026 | 10.007 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 191 | CYS | 0 | 0.013 | 0.000 | 9.756 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 192 | SER | 0 | 0.034 | 0.033 | 7.329 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 193 | SER | 0 | 0.060 | 0.002 | 4.113 | -0.089 | 0.012 | 0.000 | -0.035 | -0.066 | 0.000 |
198 | A | 194 | ASP | -1 | -0.907 | -0.942 | 6.432 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 195 | ILE | 0 | 0.029 | 0.014 | 9.685 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 196 | LEU | 0 | -0.022 | -0.006 | 8.103 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 197 | ASN | 0 | -0.030 | -0.023 | 10.015 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 198 | LYS | 1 | 0.967 | 0.994 | 11.672 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 199 | LEU | 0 | -0.035 | -0.014 | 13.315 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 200 | LYS | 1 | 0.913 | 0.958 | 10.472 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 201 | GLY | 0 | 0.038 | 0.035 | 15.748 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 202 | SER | 0 | -0.082 | -0.026 | 15.161 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |