FMODB ID: 39JNL
Calculation Name: 5U50-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5U50
Chain ID: C
UniProt ID: G9I821
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 175 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1966523.211718 |
---|---|
FMO2-HF: Nuclear repulsion | 1894293.50994 |
FMO2-HF: Total energy | -72229.701778 |
FMO2-MP2: Total energy | -72441.020336 |
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(C:8:PRO)
Summations of interaction energy for
fragment #1(C:8:PRO)
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. |
-18.561 | -8.588 | 4.198 | -5.473 | -8.7 | -0.035 |
Interaction energy analysis for fragmet #1(C:8:PRO)
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 | C | 10 | ASP | -1 | -0.876 | -0.932 | 2.775 | -5.322 | -1.331 | 0.102 | -1.853 | -2.240 | -0.007 |
4 | C | 11 | ARG | 1 | 0.920 | 0.977 | 2.593 | -4.712 | -3.210 | 0.575 | -0.643 | -1.434 | 0.002 |
5 | C | 12 | ILE | 0 | -0.001 | -0.008 | 4.012 | -1.024 | -0.381 | 0.001 | -0.236 | -0.408 | 0.000 |
6 | C | 13 | ASN | 0 | 0.006 | -0.004 | 5.955 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 14 | ASP | -1 | -0.903 | -0.948 | 7.696 | 0.822 | 0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 15 | PHE | 0 | -0.078 | -0.035 | 8.161 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 16 | LEU | 0 | -0.051 | -0.032 | 9.782 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 17 | ASP | -1 | -0.829 | -0.902 | 11.936 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 18 | HIS | 0 | -0.091 | -0.065 | 13.839 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 19 | LEU | 0 | 0.049 | 0.057 | 13.220 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 20 | ASN | 0 | -0.009 | -0.028 | 16.369 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 21 | LEU | 0 | 0.036 | 0.014 | 18.772 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 22 | GLY | 0 | -0.040 | -0.005 | 21.537 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 23 | GLU | -1 | -0.977 | -0.979 | 24.932 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 24 | ARG | 1 | 0.776 | 0.865 | 23.060 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 25 | THR | 0 | -0.012 | -0.016 | 19.247 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 26 | ILE | 0 | -0.021 | -0.011 | 15.746 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 27 | LYS | 1 | 0.869 | 0.937 | 15.793 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 28 | GLY | 0 | 0.015 | -0.003 | 12.766 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 29 | CYS | 0 | -0.080 | -0.040 | 11.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 30 | LEU | 0 | -0.006 | 0.001 | 6.320 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 31 | GLU | -1 | -0.840 | -0.911 | 9.643 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 32 | ALA | 0 | 0.006 | -0.002 | 8.610 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 33 | TYR | 0 | 0.022 | -0.001 | 10.685 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 34 | SER | 0 | -0.011 | -0.006 | 13.972 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 35 | CYS | 0 | -0.049 | -0.009 | 16.022 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 36 | LYS | 1 | 0.974 | 0.995 | 19.569 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 37 | HIS | 0 | 0.014 | -0.004 | 22.377 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 38 | THR | 0 | -0.028 | -0.032 | 25.771 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 39 | GLY | 0 | 0.025 | 0.020 | 26.626 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 40 | THR | 0 | 0.058 | 0.016 | 26.314 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 41 | ASP | -1 | -0.761 | -0.863 | 22.773 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 42 | LYS | 1 | 0.935 | 0.997 | 26.436 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 43 | ARG | 1 | 0.975 | 0.983 | 28.902 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 44 | LEU | 0 | 0.055 | 0.028 | 26.879 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 45 | SER | 0 | 0.025 | -0.008 | 26.907 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 46 | ILE | 0 | -0.060 | -0.028 | 28.934 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 47 | SER | 0 | 0.028 | 0.013 | 32.492 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 48 | LEU | 0 | 0.003 | 0.002 | 27.374 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 49 | GLU | -1 | -0.942 | -0.972 | 31.117 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 50 | HIS | 0 | -0.086 | -0.050 | 32.663 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 51 | GLU | -1 | -0.848 | -0.880 | 33.431 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 52 | ILE | 0 | -0.041 | -0.036 | 33.255 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 71 | LEU | 0 | -0.008 | 0.010 | 29.509 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 72 | LEU | 0 | -0.027 | 0.001 | 25.252 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 73 | SER | 0 | 0.011 | 0.006 | 29.169 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 74 | ARG | 1 | 0.990 | 0.966 | 30.057 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 75 | SER | 0 | 0.004 | 0.012 | 28.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 76 | SER | 0 | 0.037 | -0.004 | 25.729 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 77 | ARG | 1 | 0.882 | 0.953 | 26.680 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 78 | LYS | 1 | 0.899 | 0.929 | 26.143 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 79 | ALA | 0 | 0.045 | 0.022 | 22.604 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 80 | LEU | 0 | 0.010 | 0.017 | 23.494 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 81 | ILE | 0 | -0.017 | -0.002 | 25.025 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 82 | TYR | 0 | 0.022 | -0.011 | 20.738 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 83 | LEU | 0 | 0.014 | 0.035 | 19.652 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 84 | VAL | 0 | 0.063 | 0.022 | 21.804 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 85 | LEU | 0 | -0.062 | -0.023 | 22.219 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 86 | THR | 0 | -0.052 | -0.044 | 16.869 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 87 | LEU | 0 | 0.039 | 0.027 | 19.903 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 88 | TYR | 0 | -0.019 | -0.006 | 22.109 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 89 | HIS | 1 | 0.749 | 0.857 | 19.403 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 90 | MET | 0 | -0.031 | 0.016 | 16.068 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 91 | TYR | 0 | 0.016 | -0.003 | 20.235 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 92 | PRO | 0 | -0.008 | -0.001 | 23.229 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 93 | ASP | -1 | -0.937 | -0.970 | 26.026 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 94 | TYR | 0 | -0.082 | -0.069 | 27.685 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 95 | ASP | -1 | -0.878 | -0.925 | 29.436 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 96 | PHE | 0 | -0.045 | -0.027 | 25.036 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 97 | SER | 0 | -0.029 | -0.033 | 29.748 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 98 | ALA | 0 | 0.026 | 0.004 | 30.039 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 99 | VAL | 0 | -0.008 | -0.004 | 31.109 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 100 | LYS | 1 | 0.891 | 0.956 | 30.249 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 101 | ALA | 0 | 0.019 | 0.019 | 26.979 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 102 | HIS | 0 | -0.040 | -0.026 | 27.988 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 103 | GLN | 0 | -0.043 | -0.029 | 30.248 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 104 | PHE | 0 | 0.024 | 0.010 | 27.458 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 105 | PHE | 0 | -0.027 | -0.006 | 21.214 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 106 | THR | 0 | 0.006 | -0.004 | 24.494 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 107 | GLU | -1 | -0.918 | -0.947 | 23.191 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 108 | GLU | -1 | -0.836 | -0.866 | 20.378 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 109 | SER | 0 | 0.008 | -0.021 | 20.652 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 110 | TRP | 0 | 0.077 | 0.019 | 10.834 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 111 | ASN | 0 | -0.005 | -0.010 | 17.363 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 112 | THR | 0 | -0.050 | -0.008 | 19.810 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 113 | PHE | 0 | 0.050 | 0.028 | 12.234 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 114 | LYS | 1 | 0.804 | 0.892 | 15.535 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 115 | GLN | 0 | 0.015 | 0.002 | 16.954 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 116 | ILE | 0 | 0.019 | 0.030 | 18.536 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 117 | PHE | 0 | 0.017 | 0.002 | 11.792 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 118 | GLU | -1 | -0.820 | -0.905 | 16.708 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 119 | THR | 0 | -0.057 | -0.039 | 18.454 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 120 | TYR | 0 | -0.033 | -0.020 | 19.640 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 121 | MET | 0 | -0.030 | 0.000 | 13.751 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 122 | PHE | 0 | 0.029 | 0.023 | 16.082 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 123 | GLU | -1 | -0.806 | -0.893 | 17.846 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 124 | ALA | 0 | 0.036 | 0.022 | 13.962 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 125 | SER | 0 | -0.011 | -0.024 | 12.982 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 126 | LYS | 1 | 0.780 | 0.890 | 14.058 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 127 | GLU | -1 | -0.814 | -0.903 | 15.339 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 128 | TRP | 0 | -0.033 | -0.022 | 4.882 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 129 | SER | 0 | -0.126 | -0.062 | 12.422 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 130 | GLU | -1 | -0.862 | -0.917 | 14.256 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 131 | THR | 0 | -0.064 | -0.013 | 11.871 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 132 | TYR | 0 | -0.039 | -0.031 | 8.671 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 133 | GLY | 0 | -0.012 | 0.000 | 10.753 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 134 | GLY | 0 | 0.027 | 0.008 | 12.648 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 135 | SER | 0 | -0.099 | -0.063 | 12.013 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 136 | SER | 0 | -0.049 | -0.030 | 11.963 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 137 | LEU | 0 | 0.076 | 0.046 | 8.077 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 138 | LEU | 0 | 0.004 | 0.011 | 7.987 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 139 | GLU | -1 | -0.770 | -0.881 | 8.568 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 140 | THR | 0 | -0.031 | -0.021 | 4.086 | -0.217 | -0.085 | -0.001 | -0.014 | -0.117 | 0.000 |
116 | C | 141 | LEU | 0 | 0.059 | 0.030 | 3.924 | -0.621 | -0.356 | 0.002 | -0.095 | -0.173 | 0.000 |
117 | C | 142 | TYR | 0 | -0.032 | -0.015 | 5.896 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 143 | LYS | 1 | 0.886 | 0.933 | 3.685 | 1.046 | 1.356 | 0.002 | -0.055 | -0.257 | 0.000 |
119 | C | 144 | ALA | 0 | -0.005 | 0.001 | 2.266 | -0.775 | -0.607 | 1.471 | -0.498 | -1.141 | 0.000 |
120 | C | 145 | LEU | 0 | -0.009 | -0.018 | 3.776 | -0.279 | -0.234 | 0.014 | 0.059 | -0.119 | 0.000 |
121 | C | 146 | ASP | -1 | -0.903 | -0.948 | 7.226 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 147 | GLU | -1 | -0.910 | -0.941 | 2.455 | -9.623 | -6.706 | 2.032 | -2.138 | -2.811 | -0.030 |
123 | C | 148 | VAL | 0 | -0.051 | -0.013 | 5.196 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 149 | VAL | 0 | -0.092 | -0.076 | 7.830 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 150 | LYS | 1 | 0.905 | 0.939 | 10.745 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 151 | LEU | 0 | 0.115 | 0.046 | 10.509 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 152 | PRO | 0 | -0.034 | -0.006 | 13.771 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 153 | GLU | -1 | -0.930 | -0.952 | 16.342 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 154 | CYS | 0 | -0.129 | -0.059 | 14.399 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 155 | GLU | -1 | -0.770 | -0.826 | 17.029 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 156 | ILE | 0 | 0.000 | -0.009 | 16.417 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 157 | TYR | 0 | -0.038 | -0.046 | 18.387 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 158 | SER | 0 | -0.006 | -0.021 | 19.042 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 159 | TYR | 0 | -0.072 | -0.062 | 21.238 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 160 | ASN | 0 | -0.035 | -0.022 | 23.036 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 161 | PRO | 0 | -0.012 | -0.002 | 25.387 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 162 | ASP | -1 | -0.857 | -0.929 | 28.465 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 163 | SER | 0 | -0.069 | -0.041 | 31.824 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 164 | ASP | -1 | -0.862 | -0.941 | 31.267 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 165 | SER | 0 | -0.083 | -0.042 | 31.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 166 | ASP | -1 | -0.811 | -0.858 | 26.998 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 167 | PRO | 0 | 0.055 | 0.053 | 24.859 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 168 | PHE | 0 | -0.122 | -0.059 | 21.062 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 169 | LEU | 0 | 0.044 | 0.006 | 22.661 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 170 | GLU | -1 | -0.761 | -0.885 | 25.063 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 171 | LYS | 1 | 0.823 | 0.899 | 27.126 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 172 | GLY | 0 | -0.012 | 0.006 | 28.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 173 | ALA | 0 | -0.022 | -0.017 | 25.595 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 174 | ILE | 0 | -0.031 | -0.005 | 25.064 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 175 | TRP | 0 | 0.048 | 0.006 | 18.640 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 176 | SER | 0 | -0.022 | -0.014 | 21.423 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 177 | PHE | 0 | 0.047 | 0.038 | 18.707 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 178 | ASN | 0 | -0.003 | -0.007 | 17.635 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 179 | PHE | 0 | 0.040 | 0.016 | 15.553 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 180 | PHE | 0 | -0.008 | -0.010 | 15.358 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 181 | PHE | 0 | 0.020 | 0.013 | 12.375 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 182 | TYR | 0 | -0.025 | -0.013 | 14.178 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 183 | ASN | 0 | 0.100 | 0.049 | 15.623 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 184 | ARG | 1 | 0.838 | 0.903 | 17.310 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 185 | LYS | 1 | 0.929 | 0.948 | 20.318 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 186 | LEU | 0 | -0.010 | 0.003 | 13.716 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 187 | LYS | 1 | 0.850 | 0.940 | 17.293 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 188 | ARG | 1 | 0.940 | 0.973 | 11.658 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 189 | VAL | 0 | 0.013 | 0.001 | 14.924 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 190 | VAL | 0 | -0.003 | 0.007 | 8.876 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 191 | SER | 0 | 0.007 | 0.013 | 12.065 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 192 | PHE | 0 | 0.006 | -0.011 | 11.265 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 193 | ARG | 1 | 0.873 | 0.942 | 12.994 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 194 | PHE | 0 | 0.043 | 0.008 | 14.343 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 195 | SER | 0 | -0.009 | -0.013 | 16.412 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 196 | CYS | 0 | -0.045 | 0.002 | 18.962 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 197 | LEU | 0 | 0.004 | -0.001 | 21.594 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 198 | SER | 0 | 0.038 | 0.012 | 24.043 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 199 | ASN | 0 | 0.054 | 0.021 | 24.976 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 200 | LEU | 0 | -0.036 | -0.005 | 27.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |