FMODB ID: 3QY8L
Calculation Name: 4CLC-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4CLC
Chain ID: A
UniProt ID: P38276
Base Structure: X-ray
Registration Date: 2023-06-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 169 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1829376.944078 |
---|---|
FMO2-HF: Nuclear repulsion | 1761317.877715 |
FMO2-HF: Total energy | -68059.066364 |
FMO2-MP2: Total energy | -68256.77765 |
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:2:VAL)
Summations of interaction energy for
fragment #1(A:2:VAL)
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. |
-11.36 | -2.975 | 2.317 | -3.358 | -7.346 | -0.01 |
Interaction energy analysis for fragmet #1(A:2:VAL)
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 | 4 | LEU | 0 | 0.004 | 0.013 | 3.360 | -1.075 | 1.153 | -0.009 | -1.014 | -1.205 | 0.003 |
4 | A | 5 | ASP | -1 | -0.742 | -0.877 | 5.479 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | LYS | 1 | 0.903 | 0.939 | 7.931 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | LYS | 1 | 0.969 | 0.984 | 11.355 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | LEU | 0 | 0.016 | 0.012 | 9.329 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | LEU | 0 | 0.056 | 0.026 | 8.950 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | GLU | -1 | -0.822 | -0.903 | 11.704 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | ARG | 1 | 0.784 | 0.888 | 15.000 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LEU | 0 | -0.030 | -0.019 | 11.293 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | THR | 0 | -0.041 | -0.031 | 14.725 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | SER | 0 | -0.061 | -0.059 | 16.979 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ARG | 1 | 0.775 | 0.874 | 17.960 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LYS | 1 | 0.858 | 0.929 | 19.704 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | VAL | 0 | -0.057 | -0.017 | 15.557 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | PRO | 0 | 0.041 | 0.024 | 18.885 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | LEU | 0 | 0.031 | -0.005 | 19.797 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | GLU | -1 | -0.867 | -0.927 | 20.075 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLU | -1 | -0.757 | -0.843 | 16.155 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | LEU | 0 | -0.032 | -0.017 | 15.307 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | GLU | -1 | -0.780 | -0.885 | 15.621 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | ASP | -1 | -0.809 | -0.883 | 16.645 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | MET | 0 | -0.036 | -0.025 | 10.602 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | GLU | -1 | -0.724 | -0.858 | 12.463 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LYS | 1 | 0.820 | 0.928 | 14.156 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ARG | 1 | 0.794 | 0.887 | 12.179 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | CYS | 0 | -0.060 | -0.007 | 10.577 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | PHE | 0 | -0.036 | -0.025 | 12.243 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | LEU | 0 | 0.052 | 0.023 | 11.556 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | SER | 0 | 0.013 | 0.015 | 15.176 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | THR | 0 | -0.028 | -0.018 | 16.312 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | PHE | 0 | 0.007 | -0.008 | 14.285 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | THR | 0 | -0.031 | -0.015 | 17.328 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | TYR | 0 | 0.010 | -0.005 | 17.611 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | GLN | 0 | -0.049 | -0.037 | 15.678 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ASP | -1 | -0.737 | -0.864 | 14.195 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | ALA | 0 | -0.012 | 0.009 | 12.805 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | PHE | 0 | -0.029 | -0.015 | 12.934 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ASP | -1 | -0.798 | -0.896 | 11.404 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | LEU | 0 | -0.023 | -0.014 | 7.457 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | GLY | 0 | 0.017 | -0.014 | 8.078 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | THR | 0 | -0.068 | -0.059 | 9.458 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | TYR | 0 | 0.007 | 0.032 | 2.990 | -2.786 | -1.055 | 0.701 | -0.801 | -1.631 | -0.010 |
45 | A | 46 | ILE | 0 | 0.024 | 0.001 | 4.983 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | ARG | 1 | 0.859 | 0.929 | 6.030 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ASN | 0 | -0.046 | -0.050 | 5.873 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ALA | 0 | 0.118 | 0.084 | 2.733 | -0.590 | -0.015 | 0.194 | -0.197 | -0.573 | 0.000 |
49 | A | 50 | VAL | 0 | -0.011 | -0.011 | 4.483 | 0.250 | 0.282 | -0.001 | -0.004 | -0.026 | 0.000 |
50 | A | 51 | LYS | 1 | 0.807 | 0.897 | 7.043 | 0.869 | 0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | GLU | -1 | -0.901 | -0.945 | 4.327 | -3.300 | -3.150 | -0.001 | -0.018 | -0.132 | 0.000 |
52 | A | 53 | ASN | 0 | -0.104 | -0.077 | 3.340 | 0.726 | 1.281 | 0.009 | -0.270 | -0.293 | 0.000 |
53 | A | 54 | PHE | 0 | -0.032 | -0.018 | 6.688 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | PRO | 0 | 0.031 | 0.026 | 10.345 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | GLU | -1 | -0.902 | -0.937 | 12.563 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | LYS | 1 | 0.848 | 0.904 | 13.140 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | PRO | 0 | -0.057 | 0.004 | 13.813 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | VAL | 0 | -0.004 | -0.011 | 10.532 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | ALA | 0 | -0.030 | -0.002 | 13.857 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ILE | 0 | 0.020 | 0.004 | 9.460 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | ASP | -1 | -0.781 | -0.871 | 12.792 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ILE | 0 | 0.034 | 0.025 | 11.334 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | SER | 0 | -0.016 | -0.026 | 15.446 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | LEU | 0 | 0.052 | 0.033 | 18.710 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | PRO | 0 | 0.058 | 0.017 | 21.292 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | ASN | 0 | -0.016 | -0.011 | 23.150 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | GLY | 0 | -0.025 | -0.015 | 23.678 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | HIS | 0 | -0.022 | -0.004 | 23.652 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | CYS | 0 | -0.027 | -0.008 | 19.472 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LEU | 0 | 0.001 | 0.007 | 17.655 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | PHE | 0 | 0.001 | 0.011 | 12.389 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ARG | 1 | 0.836 | 0.891 | 16.375 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | THR | 0 | -0.030 | -0.003 | 12.950 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | VAL | 0 | 0.067 | 0.025 | 15.170 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | THR | 0 | 0.002 | 0.006 | 10.833 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | TYR | 0 | 0.010 | 0.000 | 13.729 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | GLY | 0 | 0.020 | 0.027 | 16.543 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLY | 0 | 0.034 | 0.000 | 19.385 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | SER | 0 | -0.003 | 0.010 | 18.768 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | ALA | 0 | -0.003 | -0.015 | 20.479 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | LEU | 0 | 0.061 | 0.019 | 22.170 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ASP | -1 | -0.852 | -0.931 | 23.087 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ASN | 0 | 0.010 | 0.004 | 17.708 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | ASP | -1 | -0.814 | -0.895 | 19.515 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | PHE | 0 | 0.008 | -0.003 | 21.547 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | TRP | 0 | -0.030 | -0.015 | 18.761 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ILE | 0 | -0.018 | -0.013 | 16.173 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | GLN | 0 | 0.002 | -0.007 | 18.675 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | ARG | 1 | 0.886 | 0.948 | 22.026 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | LYS | 1 | 0.730 | 0.871 | 14.616 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | LYS | 1 | 0.872 | 0.927 | 18.341 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | LYS | 1 | 0.850 | 0.913 | 19.285 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | THR | 0 | -0.047 | -0.041 | 20.980 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ALA | 0 | 0.015 | 0.008 | 18.099 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | LEU | 0 | -0.010 | -0.003 | 20.058 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | ARG | 1 | 0.878 | 0.969 | 22.202 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | PHE | 0 | -0.030 | -0.047 | 23.389 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | GLY | 0 | 0.032 | 0.035 | 22.269 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | HIS | 1 | 0.839 | 0.922 | 19.161 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | SER | 0 | -0.015 | -0.021 | 14.887 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | SER | 0 | -0.021 | -0.012 | 16.535 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | PHE | 0 | 0.025 | 0.023 | 14.923 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | TYR | 0 | -0.034 | -0.030 | 17.012 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | MET | 0 | -0.034 | -0.002 | 18.952 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | GLY | 0 | 0.015 | 0.012 | 20.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | CYS | 0 | -0.042 | -0.020 | 19.100 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | LYS | 1 | 0.948 | 0.976 | 22.085 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | LYS | 1 | 0.797 | 0.891 | 24.452 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLY | 0 | 0.007 | 0.017 | 25.159 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ASP | -1 | -0.886 | -0.938 | 26.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | LYS | 1 | 0.861 | 0.944 | 29.046 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | THR | 0 | -0.005 | -0.033 | 29.264 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | PRO | 0 | -0.025 | -0.018 | 27.013 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | GLU | -1 | -0.768 | -0.847 | 29.478 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | GLU | -1 | -0.822 | -0.892 | 33.060 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | LYS | 1 | 0.863 | 0.933 | 28.816 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | PHE | 0 | -0.055 | -0.048 | 26.203 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | PHE | 0 | -0.019 | 0.012 | 30.844 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | VAL | 0 | -0.042 | -0.019 | 28.242 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ASP | -1 | -0.764 | -0.868 | 31.332 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | SER | 0 | 0.028 | -0.026 | 28.189 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | LYS | 1 | 0.805 | 0.876 | 27.286 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLU | -1 | -0.848 | -0.894 | 27.763 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | TYR | 0 | -0.037 | -0.020 | 24.758 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | ALA | 0 | -0.025 | -0.012 | 21.024 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | PHE | 0 | 0.015 | 0.002 | 20.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | HIS | 0 | -0.020 | -0.041 | 17.875 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | GLY | 0 | 0.053 | 0.012 | 15.017 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | GLY | 0 | 0.042 | 0.039 | 11.576 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ALA | 0 | -0.032 | 0.000 | 12.272 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | VAL | 0 | -0.017 | -0.034 | 10.762 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | LEU | 0 | -0.014 | -0.005 | 13.432 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | ILE | 0 | 0.009 | 0.016 | 12.676 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | GLN | 0 | 0.050 | 0.006 | 14.701 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | SER | 0 | -0.004 | -0.015 | 16.720 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | GLU | -1 | -0.782 | -0.861 | 18.849 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ARG | 1 | 0.794 | 0.880 | 20.527 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | SER | 0 | -0.037 | -0.024 | 23.185 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | ASP | -1 | -0.850 | -0.912 | 23.295 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | TYR | 0 | -0.118 | -0.057 | 23.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | PRO | 0 | -0.010 | -0.002 | 19.229 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | TYR | 0 | -0.025 | -0.005 | 17.018 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | ALA | 0 | -0.035 | -0.022 | 16.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | CYS | 0 | -0.058 | -0.013 | 15.883 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | LEU | 0 | 0.042 | 0.040 | 8.457 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | THR | 0 | -0.043 | -0.033 | 13.133 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ILE | 0 | -0.009 | 0.022 | 7.659 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | SER | 0 | -0.007 | -0.011 | 11.869 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | GLY | 0 | 0.049 | 0.021 | 14.308 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | LEU | 0 | -0.025 | 0.004 | 8.733 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | LYS | 1 | 0.818 | 0.910 | 12.913 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | GLN | 0 | 0.046 | 0.033 | 15.042 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | GLU | -1 | -0.780 | -0.889 | 12.890 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | GLU | -1 | -0.840 | -0.926 | 8.980 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | ASP | -1 | -0.764 | -0.890 | 8.310 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | HIS | 0 | 0.011 | -0.009 | 9.395 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | LEU | 0 | 0.007 | 0.000 | 6.478 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | MET | 0 | 0.020 | 0.026 | 3.403 | -0.432 | 0.197 | 0.487 | -0.198 | -0.918 | 0.000 |
159 | A | 160 | ALA | 0 | 0.003 | 0.017 | 4.353 | -0.305 | -0.188 | -0.001 | -0.016 | -0.100 | 0.000 |
160 | A | 161 | LEU | 0 | -0.013 | -0.010 | 6.805 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | SER | 0 | -0.016 | -0.026 | 2.881 | -0.388 | 0.046 | 0.195 | -0.148 | -0.482 | 0.000 |
162 | A | 163 | SER | 0 | -0.054 | -0.031 | 2.538 | -1.248 | -0.065 | 0.399 | -0.468 | -1.115 | -0.002 |
163 | A | 164 | LEU | 0 | 0.060 | 0.027 | 3.796 | -0.377 | -0.207 | 0.020 | -0.019 | -0.172 | 0.000 |
164 | A | 165 | ILE | 0 | 0.005 | -0.002 | 6.737 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ALA | 0 | -0.089 | -0.066 | 2.833 | -0.509 | -0.015 | 0.325 | -0.200 | -0.618 | -0.001 |
166 | A | 167 | PHE | 0 | 0.017 | 0.013 | 4.689 | -0.238 | -0.151 | -0.001 | -0.005 | -0.081 | 0.000 |
167 | A | 168 | ALA | 0 | -0.008 | -0.002 | 6.786 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | ASN | 0 | -0.118 | -0.042 | 7.999 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | GLU | -1 | -0.942 | -0.964 | 8.351 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |