FMODB ID: 7GN7K
Calculation Name: 2EBJ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2EBJ
Chain ID: A
UniProt ID: Q5SJW4
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 192 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2138215.233065 |
---|---|
FMO2-HF: Nuclear repulsion | 2065893.001772 |
FMO2-HF: Total energy | -72322.231293 |
FMO2-MP2: Total energy | -72539.184603 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-30.126 | -21.11 | 18.137 | -7.871 | -19.28 | -0.046 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | LEU | 0 | 0.041 | 0.012 | 3.144 | -1.003 | 0.983 | 1.814 | -0.895 | -2.904 | -0.009 |
4 | A | 4 | VAL | 0 | 0.000 | 0.002 | 4.309 | -1.165 | -1.215 | 0.031 | 0.181 | -0.163 | 0.000 |
5 | A | 5 | THR | 0 | 0.044 | 0.028 | 7.851 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLY | 0 | 0.032 | 0.020 | 10.375 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | PHE | 0 | -0.055 | -0.027 | 13.931 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLU | -1 | -0.797 | -0.873 | 16.693 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | -0.034 | -0.017 | 19.069 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | PHE | 0 | 0.070 | 0.035 | 22.462 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.001 | -0.006 | 24.740 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | SER | 0 | -0.034 | -0.024 | 28.388 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | -0.072 | -0.016 | 26.022 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.796 | -0.880 | 26.768 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | HIS | 0 | -0.046 | -0.053 | 22.748 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASN | 0 | 0.045 | 0.045 | 20.100 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | 0.035 | 0.017 | 20.200 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | SER | 0 | -0.016 | -0.038 | 16.230 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.006 | -0.002 | 15.456 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ALA | 0 | 0.025 | 0.004 | 15.979 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | LEU | 0 | -0.001 | 0.002 | 14.265 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | LEU | 0 | -0.023 | -0.015 | 10.611 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ASP | -1 | -0.907 | -0.951 | 12.479 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | -0.046 | -0.022 | 14.921 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LEU | 0 | -0.094 | -0.035 | 10.359 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PRO | 0 | 0.016 | 0.016 | 10.314 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | SER | 0 | 0.033 | 0.000 | 8.671 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.958 | -0.987 | 6.670 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | VAL | 0 | 0.006 | 0.010 | 6.826 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ASP | -1 | -0.849 | -0.918 | 7.360 | 1.833 | 1.833 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLY | 0 | 0.004 | 0.014 | 8.534 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LYS | 1 | 0.852 | 0.919 | 3.486 | -11.411 | -9.969 | 0.078 | -0.696 | -0.824 | 0.006 |
33 | A | 33 | PRO | 0 | 0.042 | 0.010 | 2.750 | -2.253 | -0.714 | 0.460 | -0.614 | -1.385 | 0.000 |
34 | A | 34 | LEU | 0 | 0.007 | 0.016 | 2.477 | -6.233 | -3.265 | 2.435 | -2.866 | -2.537 | -0.033 |
35 | A | 35 | ARG | 1 | 0.774 | 0.836 | 2.330 | 1.003 | 0.165 | 6.403 | -1.945 | -3.620 | -0.005 |
36 | A | 36 | LYS | 1 | 0.881 | 0.930 | 4.029 | 0.706 | 0.976 | 0.002 | -0.023 | -0.249 | 0.001 |
37 | A | 37 | ALA | 0 | -0.002 | 0.003 | 7.468 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | VAL | 0 | -0.001 | 0.002 | 9.337 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | LEU | 0 | -0.003 | -0.002 | 10.593 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | PRO | 0 | 0.038 | 0.023 | 13.799 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | VAL | 0 | -0.019 | -0.055 | 17.259 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ASP | -1 | -0.820 | -0.942 | 19.276 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ALA | 0 | 0.029 | 0.007 | 19.464 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLU | -1 | -0.844 | -0.886 | 20.409 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ALA | 0 | 0.009 | 0.006 | 18.306 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LEU | 0 | -0.025 | 0.000 | 14.330 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLY | 0 | -0.014 | -0.019 | 14.209 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLU | -1 | -0.922 | -0.956 | 13.859 | -0.631 | -0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ALA | 0 | 0.122 | 0.057 | 12.457 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | -0.092 | -0.059 | 9.792 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLU | -1 | -0.947 | -0.967 | 8.822 | -1.007 | -1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASP | -1 | -0.878 | -0.929 | 8.999 | -1.129 | -1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LEU | 0 | -0.068 | -0.042 | 5.470 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | HIS | 0 | -0.045 | -0.045 | 4.278 | -1.250 | -1.152 | -0.001 | -0.019 | -0.078 | 0.000 |
55 | A | 55 | ARG | 1 | 0.967 | 0.994 | 6.018 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLU | -1 | -0.836 | -0.876 | 2.902 | -5.591 | -4.464 | 0.306 | -0.441 | -0.991 | -0.004 |
57 | A | 57 | GLY | 0 | -0.047 | -0.012 | 3.491 | -1.834 | -1.134 | 0.045 | -0.342 | -0.403 | -0.002 |
58 | A | 58 | PRO | 0 | -0.084 | -0.035 | 2.492 | -1.691 | -0.887 | 5.107 | -2.366 | -3.546 | 0.001 |
59 | A | 59 | LYS | 1 | 0.913 | 0.934 | 2.059 | 1.168 | -0.193 | 1.459 | 2.195 | -2.292 | -0.001 |
60 | A | 60 | ALA | 0 | 0.044 | 0.021 | 4.421 | -0.215 | -0.012 | -0.001 | -0.033 | -0.169 | 0.000 |
61 | A | 61 | VAL | 0 | -0.014 | -0.007 | 5.539 | 0.561 | 0.689 | -0.001 | -0.007 | -0.119 | 0.000 |
62 | A | 62 | LEU | 0 | -0.001 | 0.007 | 7.771 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | HIS | 1 | 0.809 | 0.873 | 9.584 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LEU | 0 | 0.021 | 0.012 | 12.266 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLY | 0 | 0.064 | 0.015 | 14.904 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | -0.015 | 0.009 | 18.205 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ALA | 0 | -0.029 | -0.013 | 21.718 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLU | -1 | -0.945 | -0.997 | 24.546 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASP | -1 | -0.880 | -0.945 | 27.555 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ARG | 1 | 0.736 | 0.860 | 23.541 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | PRO | 0 | 0.017 | 0.003 | 27.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | VAL | 0 | -0.023 | -0.007 | 26.884 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LEU | 0 | 0.060 | 0.036 | 20.166 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | THR | 0 | -0.064 | -0.033 | 21.931 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.035 | 0.020 | 17.498 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLU | -1 | -0.728 | -0.825 | 19.121 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ARG | 1 | 0.893 | 0.937 | 19.714 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LEU | 0 | -0.011 | 0.004 | 21.326 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ALA | 0 | 0.003 | 0.036 | 18.957 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | VAL | 0 | 0.000 | -0.011 | 21.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ASN | 0 | 0.005 | 0.008 | 22.985 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | -0.030 | -0.027 | 24.120 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LEU | 0 | -0.055 | -0.019 | 22.103 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASP | -1 | -0.875 | -0.931 | 25.922 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | PHE | 0 | -0.056 | -0.020 | 23.640 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | PRO | 0 | 0.016 | 0.022 | 27.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ARG | 1 | 0.910 | 0.944 | 26.937 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | PRO | 0 | 0.032 | 0.027 | 28.376 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ASP | -1 | -0.752 | -0.858 | 23.526 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ASN | 0 | -0.014 | -0.032 | 22.001 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ARG | 1 | 0.785 | 0.898 | 22.221 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | GLY | 0 | -0.042 | -0.023 | 26.703 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ARG | 1 | 0.773 | 0.847 | 26.356 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | VAL | 0 | 0.019 | 0.004 | 28.112 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LEU | 0 | -0.054 | -0.017 | 25.050 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLU | -1 | -0.888 | -0.945 | 29.123 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ASP | -1 | -0.883 | -0.936 | 30.979 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LEU | 0 | -0.039 | -0.011 | 27.660 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.022 | -0.020 | 26.410 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | -0.036 | 0.000 | 19.514 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | VAL | 0 | -0.027 | -0.025 | 19.751 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | PRO | 0 | 0.019 | 0.014 | 22.901 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLY | 0 | 0.002 | 0.004 | 25.929 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLY | 0 | 0.003 | 0.021 | 23.733 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | PRO | 0 | -0.002 | -0.011 | 22.803 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LEU | 0 | 0.045 | 0.032 | 24.672 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ALA | 0 | 0.001 | -0.011 | 24.147 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | LEU | 0 | -0.021 | 0.014 | 18.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PRO | 0 | 0.003 | 0.000 | 20.853 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | 0.003 | -0.006 | 17.599 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ARG | 1 | 0.851 | 0.945 | 12.904 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | 0.059 | -0.002 | 12.807 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | PRO | 0 | 0.045 | 0.050 | 14.854 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.000 | -0.020 | 17.907 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LYS | 1 | 0.925 | 0.949 | 20.499 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PRO | 0 | 0.047 | 0.021 | 19.450 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | VAL | 0 | 0.089 | 0.071 | 16.478 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.049 | -0.022 | 19.589 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ALA | 0 | -0.035 | -0.021 | 22.984 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ARG | 1 | 1.005 | 1.013 | 18.984 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | TRP | 0 | -0.040 | -0.044 | 18.078 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ARG | 1 | 0.945 | 0.974 | 22.811 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLU | -1 | -0.902 | -0.939 | 24.102 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ALA | 0 | -0.095 | -0.034 | 22.692 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | GLY | 0 | 0.010 | 0.004 | 24.801 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ILE | 0 | -0.052 | -0.028 | 21.885 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | PRO | 0 | -0.031 | -0.019 | 25.734 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLY | 0 | 0.058 | 0.025 | 24.955 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ARG | 1 | 0.882 | 0.944 | 25.166 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | PRO | 0 | 0.006 | 0.010 | 24.046 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | SER | 0 | -0.072 | -0.065 | 23.454 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LEU | 0 | -0.007 | -0.022 | 24.274 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | SER | 0 | 0.048 | 0.028 | 25.365 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ALA | 0 | 0.031 | 0.036 | 20.827 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLY | 0 | -0.001 | -0.007 | 22.765 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | SER | 0 | -0.028 | -0.026 | 24.353 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | TYR | 0 | 0.019 | -0.015 | 23.225 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | LEU | 0 | 0.032 | 0.040 | 18.581 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | CYS | 0 | -0.042 | 0.003 | 17.862 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ASN | 0 | 0.003 | -0.007 | 17.596 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLN | 0 | 0.039 | 0.021 | 18.040 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ALA | 0 | 0.017 | 0.006 | 13.536 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | PHE | 0 | -0.041 | -0.031 | 14.026 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | TYR | 0 | 0.034 | -0.021 | 15.425 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | LEU | 0 | 0.027 | 0.013 | 14.381 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | SER | 0 | 0.015 | 0.019 | 10.812 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | LEU | 0 | -0.031 | 0.003 | 12.365 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | TYR | 0 | -0.015 | -0.006 | 14.957 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ARG | 1 | 0.892 | 0.952 | 12.726 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | LEU | 0 | -0.032 | 0.002 | 8.124 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | PRO | 0 | 0.016 | 0.010 | 11.005 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | GLU | -1 | -0.882 | -0.948 | 13.240 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | GLU | -1 | -0.932 | -0.978 | 11.719 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | VAL | 0 | -0.050 | -0.010 | 8.199 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | PRO | 0 | -0.014 | -0.012 | 8.640 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | VAL | 0 | 0.027 | 0.008 | 10.133 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLY | 0 | -0.010 | -0.002 | 12.059 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | PHE | 0 | 0.024 | -0.005 | 13.261 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | LEU | 0 | -0.033 | -0.013 | 15.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | HIS | 0 | -0.069 | -0.050 | 17.316 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LEU | 0 | -0.022 | -0.011 | 17.289 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | PRO | 0 | -0.003 | 0.013 | 21.268 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | PRO | 0 | 0.036 | 0.010 | 24.042 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | ASP | -1 | -0.722 | -0.864 | 23.422 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | GLU | -1 | -0.807 | -0.922 | 25.635 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | THR | 0 | 0.019 | 0.023 | 25.533 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.044 | -0.014 | 25.751 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ALA | 0 | -0.051 | -0.022 | 29.205 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | LEU | 0 | -0.028 | -0.009 | 30.473 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | LYS | 1 | 0.810 | 0.910 | 31.201 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | ARG | 1 | 0.937 | 0.956 | 33.220 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | PRO | 0 | 0.017 | 0.019 | 34.066 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ARG | 1 | 0.910 | 0.956 | 30.147 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | PRO | 0 | 0.001 | -0.005 | 31.660 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | TYR | 0 | -0.006 | 0.000 | 28.007 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | VAL | 0 | -0.025 | -0.007 | 24.528 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | PRO | 0 | 0.033 | 0.015 | 25.158 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | LEU | 0 | 0.066 | 0.022 | 19.561 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLU | -1 | -0.858 | -0.928 | 20.254 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | VAL | 0 | -0.059 | -0.027 | 20.698 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | GLN | 0 | -0.034 | -0.033 | 19.736 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ALA | 0 | 0.083 | 0.036 | 16.426 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ARG | 1 | 0.882 | 0.955 | 16.053 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | ALA | 0 | 0.004 | -0.006 | 17.525 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | VAL | 0 | 0.032 | 0.015 | 12.468 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ARG | 1 | 0.930 | 0.973 | 12.688 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | LEU | 0 | -0.038 | -0.026 | 13.183 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ALA | 0 | -0.027 | -0.012 | 14.443 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | LEU | 0 | -0.015 | -0.016 | 8.573 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | GLU | -1 | -0.896 | -0.944 | 10.149 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | HIS | 0 | -0.135 | -0.060 | 12.142 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | LEU | 0 | -0.023 | -0.003 | 8.801 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |