FMODB ID: 14L5Z
Calculation Name: 4AZZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4AZZ
Chain ID: A
UniProt ID: P05656
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 165 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1706345.290055 |
---|---|
FMO2-HF: Nuclear repulsion | 1642578.02886 |
FMO2-HF: Total energy | -63767.261195 |
FMO2-MP2: Total energy | -63955.276046 |
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:THR)
Summations of interaction energy for
fragment #1(A:3:THR)
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. |
-16.741 | -9.044 | 4.111 | -5.068 | -6.74 | -0.024 |
Interaction energy analysis for fragmet #1(A:3:THR)
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 | 5 | PHE | 0 | -0.031 | -0.002 | 1.956 | -4.332 | -0.897 | 3.013 | -2.791 | -3.658 | 0.007 |
4 | A | 6 | MET | 0 | -0.003 | -0.004 | 2.686 | -3.710 | -2.548 | 0.748 | -0.567 | -1.342 | -0.012 |
5 | A | 7 | SER | 0 | 0.012 | -0.020 | 5.328 | 0.819 | 0.885 | -0.001 | -0.002 | -0.063 | 0.000 |
6 | A | 8 | ASN | 0 | 0.005 | 0.003 | 6.953 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | MET | 0 | -0.019 | 0.015 | 8.628 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | THR | 0 | 0.029 | 0.009 | 7.006 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | GLY | 0 | 0.019 | 0.007 | 8.441 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | TRP | 0 | -0.052 | -0.019 | 6.332 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | THR | 0 | -0.005 | -0.002 | 9.002 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | THR | 0 | -0.056 | -0.024 | 11.708 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | VAL | 0 | -0.019 | 0.013 | 13.529 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | ASN | 0 | 0.002 | -0.026 | 17.074 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLY | 0 | 0.046 | 0.019 | 16.603 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | THR | 0 | -0.076 | -0.042 | 13.241 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | TRP | 0 | 0.019 | 0.015 | 9.929 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ALA | 0 | -0.025 | -0.012 | 7.627 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ASP | -1 | -0.828 | -0.885 | 2.668 | -10.949 | -7.991 | 0.352 | -1.707 | -1.603 | -0.019 |
20 | A | 22 | THR | 0 | -0.036 | -0.025 | 5.223 | 0.671 | 0.747 | -0.001 | -0.001 | -0.074 | 0.000 |
21 | A | 23 | ILE | 0 | 0.008 | -0.020 | 6.691 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | GLU | -1 | -0.908 | -0.954 | 8.686 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | GLY | 0 | 0.017 | 0.020 | 6.295 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | LYS | 1 | 0.852 | 0.919 | 4.823 | 3.251 | 3.251 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | GLN | 0 | -0.022 | -0.013 | 7.676 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | GLY | 0 | 0.050 | 0.026 | 10.752 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | ARG | 1 | 0.905 | 0.941 | 13.402 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | SER | 0 | -0.036 | -0.015 | 16.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | ASP | -1 | -0.885 | -0.922 | 19.805 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | GLY | 0 | 0.000 | -0.012 | 23.375 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | ASP | -1 | -0.864 | -0.937 | 22.021 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | SER | 0 | -0.071 | -0.035 | 17.444 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | PHE | 0 | 0.078 | 0.027 | 16.652 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ILE | 0 | -0.031 | -0.007 | 9.402 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | LEU | 0 | 0.050 | 0.029 | 13.511 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | SER | 0 | -0.012 | -0.004 | 10.886 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | SER | 0 | -0.029 | -0.032 | 11.941 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ALA | 0 | -0.025 | -0.005 | 13.435 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | SER | 0 | 0.034 | 0.000 | 15.124 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | GLY | 0 | -0.052 | -0.025 | 18.668 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | SER | 0 | 0.041 | 0.025 | 20.902 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ASP | -1 | -0.776 | -0.867 | 24.540 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | PHE | 0 | -0.057 | -0.045 | 20.016 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | THR | 0 | 0.037 | 0.033 | 19.202 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | TYR | 0 | -0.048 | -0.053 | 13.408 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | GLU | -1 | -0.856 | -0.903 | 15.363 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | SER | 0 | 0.018 | -0.008 | 12.518 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ASP | -1 | -0.874 | -0.914 | 12.738 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ILE | 0 | -0.027 | -0.009 | 13.142 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | THR | 0 | 0.011 | 0.011 | 15.044 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | ILE | 0 | 0.015 | 0.020 | 16.331 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | LYS | 1 | 0.914 | 0.962 | 14.987 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | ASP | -1 | -0.861 | -0.942 | 19.165 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | GLY | 0 | -0.010 | -0.011 | 20.244 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | ASN | 0 | -0.035 | -0.021 | 20.392 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | GLY | 0 | 0.030 | 0.019 | 23.550 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | ARG | 1 | 0.847 | 0.931 | 23.135 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | GLY | 0 | 0.034 | 0.016 | 23.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | ALA | 0 | -0.005 | -0.008 | 21.998 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | GLY | 0 | 0.008 | 0.005 | 17.814 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | ALA | 0 | -0.020 | -0.020 | 17.619 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | LEU | 0 | -0.022 | -0.002 | 15.252 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | MET | 0 | -0.016 | 0.001 | 16.900 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | PHE | 0 | -0.003 | -0.022 | 17.622 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ARG | 1 | 0.780 | 0.893 | 19.972 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | SER | 0 | 0.014 | 0.012 | 19.467 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ASP | -1 | -0.778 | -0.891 | 21.526 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | LYS | 1 | 0.961 | 0.975 | 19.989 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ASP | -1 | -0.933 | -0.984 | 19.656 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ALA | 0 | -0.001 | 0.002 | 19.207 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | LYS | 1 | 0.889 | 0.961 | 21.330 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ASN | 0 | -0.047 | -0.018 | 24.506 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | GLY | 0 | 0.073 | 0.047 | 23.477 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | TYR | 0 | -0.065 | -0.038 | 23.374 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | LEU | 0 | 0.002 | -0.012 | 20.815 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ALA | 0 | 0.041 | 0.029 | 21.275 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ASN | 0 | -0.046 | -0.027 | 20.642 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | VAL | 0 | 0.046 | 0.017 | 19.730 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ASP | -1 | -0.786 | -0.880 | 21.999 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | ALA | 0 | 0.058 | 0.005 | 23.815 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | LYS | 1 | 0.902 | 0.982 | 25.556 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | HIS | 1 | 0.735 | 0.825 | 28.216 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | ASP | -1 | -0.822 | -0.888 | 28.391 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | LEU | 0 | -0.022 | -0.018 | 27.628 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | VAL | 0 | 0.026 | 0.024 | 24.471 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | LYS | 1 | 0.921 | 0.970 | 25.571 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | PHE | 0 | 0.022 | 0.012 | 25.398 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | PHE | 0 | -0.019 | -0.024 | 23.981 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | LYS | 1 | 0.872 | 0.949 | 26.406 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | PHE | 0 | -0.006 | -0.006 | 23.335 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | GLU | -1 | -0.816 | -0.932 | 27.508 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ASN | 0 | -0.075 | -0.046 | 29.693 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | GLY | 0 | -0.018 | -0.012 | 27.420 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ALA | 0 | -0.040 | -0.013 | 28.495 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ALA | 0 | -0.003 | 0.002 | 28.221 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | SER | 0 | -0.031 | -0.014 | 29.883 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | VAL | 0 | -0.019 | -0.023 | 30.615 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | ILE | 0 | -0.036 | 0.007 | 29.044 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | ALA | 0 | -0.007 | -0.011 | 30.948 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | GLU | -1 | -0.928 | -0.973 | 30.064 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | TYR | 0 | 0.003 | 0.008 | 29.538 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | LYS | 1 | 0.876 | 0.932 | 30.105 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | THR | 0 | -0.024 | -0.022 | 27.788 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | PRO | 0 | -0.025 | -0.003 | 29.214 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | ILE | 0 | -0.092 | -0.025 | 23.411 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | ASP | -1 | -0.869 | -0.932 | 25.077 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | VAL | 0 | -0.039 | -0.056 | 21.785 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ASN | 0 | -0.088 | -0.050 | 19.858 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | LYS | 1 | 0.936 | 0.984 | 20.901 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | LYS | 1 | 0.914 | 0.968 | 14.636 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | TYR | 0 | 0.037 | 0.038 | 18.186 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | HIS | 1 | 0.788 | 0.857 | 15.358 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | LEU | 0 | 0.000 | 0.006 | 17.642 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | LYS | 1 | 0.970 | 0.978 | 17.939 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | THR | 0 | -0.007 | -0.005 | 20.092 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | GLU | -1 | -0.897 | -0.957 | 21.424 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | ALA | 0 | 0.011 | 0.009 | 23.979 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLU | -1 | -0.891 | -0.951 | 25.522 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | GLY | 0 | 0.022 | 0.009 | 28.435 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ASP | -1 | -0.910 | -0.954 | 29.640 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | ARG | 1 | 0.814 | 0.868 | 30.892 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | PHE | 0 | -0.012 | -0.011 | 25.653 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | LYS | 1 | 0.908 | 0.969 | 26.910 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ILE | 0 | 0.010 | 0.006 | 23.397 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | TYR | 0 | -0.035 | -0.035 | 23.257 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | LEU | 0 | 0.011 | 0.003 | 22.160 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | ASP | -1 | -0.922 | -0.982 | 21.949 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | ASP | -1 | -0.974 | -0.993 | 23.025 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ARG | 1 | 0.939 | 0.986 | 24.489 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | LEU | 0 | -0.013 | -0.002 | 27.054 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | VAL | 0 | -0.061 | -0.031 | 26.805 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | ILE | 0 | -0.035 | -0.018 | 27.557 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | ASP | -1 | -0.790 | -0.857 | 29.209 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | ALA | 0 | -0.015 | -0.002 | 30.887 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | HIS | 0 | -0.007 | -0.014 | 31.363 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | ASP | -1 | -0.796 | -0.873 | 30.692 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | SER | 0 | 0.018 | -0.005 | 31.694 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | VAL | 0 | -0.046 | -0.001 | 30.621 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | PHE | 0 | -0.001 | 0.009 | 26.828 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | SER | 0 | 0.047 | 0.004 | 28.328 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | GLU | -1 | -0.968 | -0.986 | 24.484 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | GLY | 0 | -0.009 | 0.001 | 22.139 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | GLN | 0 | -0.050 | -0.041 | 16.027 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | PHE | 0 | 0.009 | 0.008 | 14.510 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | GLY | 0 | 0.023 | -0.001 | 13.548 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | LEU | 0 | -0.070 | -0.002 | 10.391 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | ASN | 0 | 0.002 | -0.014 | 14.611 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | VAL | 0 | -0.039 | -0.008 | 15.915 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | TRP | 0 | 0.035 | 0.021 | 18.613 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | ASP | -1 | -0.859 | -0.923 | 22.157 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ALA | 0 | -0.017 | -0.022 | 20.058 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | THR | 0 | 0.032 | 0.017 | 15.587 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ALA | 0 | -0.028 | -0.010 | 15.619 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | VAL | 0 | -0.035 | -0.015 | 10.141 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | PHE | 0 | 0.009 | 0.014 | 10.095 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | GLN | 0 | 0.067 | 0.022 | 6.432 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | ASN | 0 | -0.046 | -0.015 | 8.125 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | VAL | 0 | -0.007 | 0.013 | 8.731 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | THR | 0 | 0.027 | 0.015 | 10.040 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | LYS | 1 | 0.923 | 0.966 | 12.616 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | GLU | -1 | -0.925 | -0.953 | 15.515 | -0.667 | -0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | SER | 0 | -0.041 | -0.031 | 18.370 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | LEU | 0 | -0.033 | -0.009 | 21.066 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | GLU | -1 | -0.941 | -0.977 | 24.621 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | HIS | 0 | -0.021 | 0.006 | 27.784 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |