FMODB ID: J3789
Calculation Name: 2IFT-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2IFT
Chain ID: A
UniProt ID: P44869
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 | 176 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1965566.981582 |
---|---|
FMO2-HF: Nuclear repulsion | 1895466.113268 |
FMO2-HF: Total energy | -70100.868314 |
FMO2-MP2: Total energy | -70308.285429 |
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:11:GLY)
Summations of interaction energy for
fragment #1(A:11: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. |
0.662 | 4.622 | 1.748 | -2.695 | -3.014 | -0.008 |
Interaction energy analysis for fragmet #1(A:11: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 | 13 | VAL | 0 | 0.028 | 0.013 | 3.804 | 0.434 | 2.411 | -0.018 | -1.140 | -0.819 | 0.004 |
4 | A | 14 | ARG | 1 | 0.862 | 0.920 | 7.139 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 15 | ILE | 0 | 0.017 | 0.030 | 10.028 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 16 | ILE | 0 | 0.014 | 0.022 | 13.278 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 17 | ALA | 0 | -0.033 | -0.036 | 15.810 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 18 | GLY | 0 | 0.064 | 0.077 | 18.659 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 19 | LEU | 0 | -0.006 | -0.012 | 20.899 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 20 | TRP | 0 | -0.019 | -0.016 | 16.351 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 21 | ARG | 1 | 0.899 | 0.981 | 16.004 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 22 | GLY | 0 | -0.030 | -0.025 | 14.837 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 23 | ARG | 1 | 0.958 | 0.988 | 12.237 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 24 | LYS | 1 | 0.821 | 0.895 | 7.777 | 1.531 | 1.531 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 25 | LEU | 0 | -0.033 | -0.013 | 8.114 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 26 | PRO | 0 | 0.012 | 0.021 | 5.213 | -0.886 | -0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 27 | VAL | 0 | 0.005 | 0.018 | 2.318 | 2.003 | 1.789 | 1.278 | -0.226 | -0.838 | 0.002 |
18 | A | 28 | LEU | 0 | 0.042 | 0.029 | 2.802 | -4.943 | -2.746 | 0.488 | -1.329 | -1.357 | -0.014 |
19 | A | 38 | ASP | -1 | -0.755 | -0.870 | 16.790 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 39 | ARG | 1 | 0.861 | 0.900 | 18.374 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 40 | VAL | 0 | -0.006 | -0.012 | 21.996 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 41 | LYS | 1 | 1.025 | 1.005 | 14.443 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 42 | GLU | -1 | -0.839 | -0.912 | 19.542 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 43 | THR | 0 | -0.065 | -0.028 | 22.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 44 | LEU | 0 | 0.018 | 0.032 | 21.621 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 45 | PHE | 0 | 0.051 | -0.001 | 18.590 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 46 | ASN | 0 | -0.062 | -0.028 | 24.208 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 47 | TRP | 0 | -0.014 | -0.023 | 27.138 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 48 | LEU | 0 | 0.063 | 0.043 | 24.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 49 | MET | 0 | -0.063 | -0.010 | 26.103 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 50 | PRO | 0 | -0.043 | -0.012 | 28.462 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 51 | TYR | 0 | 0.039 | 0.003 | 30.630 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 52 | ILE | 0 | -0.029 | -0.005 | 23.717 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 53 | HIS | 0 | 0.068 | 0.037 | 27.431 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 54 | GLN | 0 | -0.094 | -0.056 | 29.152 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 55 | SER | 0 | -0.062 | -0.018 | 26.704 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 56 | GLU | -1 | -0.943 | -0.985 | 26.204 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 57 | CYS | 0 | -0.046 | -0.037 | 21.875 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 58 | LEU | 0 | 0.024 | 0.024 | 21.408 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 59 | ASP | -1 | -0.885 | -0.948 | 15.245 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 60 | GLY | 0 | 0.011 | -0.009 | 18.263 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 61 | PHE | 0 | 0.015 | 0.001 | 16.102 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 62 | ALA | 0 | 0.037 | 0.037 | 13.640 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 63 | GLY | 0 | 0.074 | 0.047 | 10.723 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 64 | SER | 0 | -0.061 | -0.052 | 6.876 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 65 | GLY | 0 | 0.054 | 0.031 | 8.252 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 66 | SER | 0 | -0.026 | -0.022 | 9.934 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 67 | LEU | 0 | 0.014 | 0.018 | 11.366 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 68 | GLY | 0 | 0.089 | 0.044 | 14.958 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 69 | PHE | 0 | 0.002 | -0.027 | 10.608 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 70 | GLU | -1 | -0.840 | -0.906 | 14.934 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 71 | ALA | 0 | 0.033 | 0.002 | 16.471 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 72 | LEU | 0 | -0.020 | -0.005 | 17.011 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 73 | SER | 0 | -0.066 | -0.071 | 17.475 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 74 | ARG | 1 | 0.805 | 0.890 | 18.685 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 75 | GLN | 0 | -0.028 | -0.019 | 22.412 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 76 | ALA | 0 | 0.016 | 0.019 | 22.923 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 77 | LYS | 1 | 0.910 | 0.984 | 24.647 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 78 | LYS | 1 | 0.946 | 0.959 | 24.295 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 79 | VAL | 0 | -0.018 | 0.021 | 18.373 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 80 | THR | 0 | 0.005 | 0.005 | 21.258 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 81 | PHE | 0 | -0.039 | -0.042 | 14.689 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 82 | LEU | 0 | -0.002 | 0.012 | 18.204 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 83 | GLU | -1 | -0.859 | -0.944 | 13.562 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 84 | LEU | 0 | 0.001 | 0.007 | 16.745 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 85 | ASP | -1 | -0.813 | -0.900 | 13.630 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 86 | LYS | 1 | 0.955 | 0.966 | 14.809 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 87 | THR | 0 | -0.028 | -0.024 | 10.739 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 88 | VAL | 0 | 0.014 | 0.018 | 9.551 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 89 | ALA | 0 | 0.031 | 0.017 | 11.329 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 90 | ASN | 0 | -0.047 | -0.036 | 13.609 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 91 | GLN | 0 | -0.033 | -0.008 | 7.734 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 92 | LEU | 0 | 0.020 | 0.015 | 11.099 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 93 | LYS | 1 | 0.988 | 0.990 | 12.662 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 94 | LYS | 1 | 0.969 | 0.990 | 10.002 | 1.313 | 1.313 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 95 | ASN | 0 | 0.019 | -0.007 | 8.621 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 96 | LEU | 0 | 0.018 | 0.010 | 13.047 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 97 | GLN | 0 | -0.078 | -0.019 | 16.255 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 98 | THR | 0 | -0.074 | -0.030 | 13.109 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 99 | LEU | 0 | -0.063 | -0.038 | 13.824 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 100 | LYS | 1 | 0.908 | 0.947 | 17.470 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 101 | CYS | 0 | 0.015 | 0.023 | 19.242 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 102 | SER | 0 | -0.026 | -0.002 | 21.783 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 103 | SER | 0 | 0.038 | 0.000 | 23.698 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 104 | GLU | -1 | -0.879 | -0.940 | 25.102 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 105 | GLN | 0 | -0.045 | -0.004 | 22.703 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 106 | ALA | 0 | -0.015 | -0.021 | 19.307 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 107 | GLU | -1 | -0.920 | -0.954 | 21.082 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 108 | VAL | 0 | -0.046 | -0.015 | 16.776 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 109 | ILE | 0 | -0.003 | 0.006 | 19.481 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 110 | ASN | 0 | -0.042 | -0.035 | 18.744 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 111 | GLN | 0 | 0.028 | 0.004 | 20.231 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 112 | SER | 0 | 0.067 | 0.051 | 20.326 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 113 | SER | 0 | 0.034 | -0.026 | 20.753 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 114 | LEU | 0 | -0.027 | -0.008 | 22.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 115 | ASP | -1 | -0.902 | -0.960 | 25.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 116 | PHE | 0 | -0.005 | -0.008 | 24.600 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 117 | LEU | 0 | -0.015 | -0.017 | 24.889 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 118 | LYS | 1 | 0.918 | 0.978 | 28.087 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 119 | GLN | 0 | -0.001 | 0.022 | 30.710 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 120 | PRO | 0 | 0.021 | 0.017 | 32.616 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 121 | GLN | 0 | -0.080 | -0.045 | 31.711 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 122 | ASN | 0 | 0.018 | 0.007 | 35.014 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 123 | GLN | 0 | -0.031 | -0.012 | 35.980 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 124 | PRO | 0 | 0.047 | 0.044 | 33.415 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 125 | HIS | 1 | 0.787 | 0.870 | 28.965 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 126 | PHE | 0 | -0.005 | -0.004 | 25.280 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 127 | ASP | -1 | -0.810 | -0.898 | 27.947 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 128 | VAL | 0 | -0.001 | -0.019 | 23.056 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 129 | VAL | 0 | 0.016 | 0.019 | 23.075 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 130 | PHE | 0 | -0.041 | -0.019 | 18.272 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 131 | LEU | 0 | -0.007 | -0.014 | 19.627 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 132 | ASP | -1 | -0.899 | -0.960 | 14.285 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 133 | PRO | 0 | -0.011 | 0.020 | 15.874 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 134 | PRO | 0 | 0.012 | -0.008 | 15.412 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 135 | PHE | 0 | 0.016 | 0.005 | 17.556 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 136 | HIS | 0 | -0.051 | -0.043 | 20.397 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 137 | PHE | 0 | 0.029 | 0.024 | 21.920 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 138 | ASN | 0 | 0.004 | -0.003 | 24.712 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 139 | LEU | 0 | 0.031 | 0.018 | 20.632 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 140 | ALA | 0 | 0.037 | 0.014 | 22.321 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 141 | GLU | -1 | -0.873 | -0.941 | 23.829 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 142 | GLN | 0 | -0.039 | -0.025 | 26.458 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 143 | ALA | 0 | -0.003 | -0.003 | 24.176 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 144 | ILE | 0 | -0.006 | 0.004 | 25.972 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 145 | SER | 0 | 0.011 | 0.011 | 28.375 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 146 | LEU | 0 | 0.023 | 0.014 | 27.713 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 147 | LEU | 0 | -0.060 | -0.025 | 25.832 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 148 | CYS | 0 | -0.039 | -0.021 | 29.954 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 149 | GLU | -1 | -0.940 | -0.973 | 33.382 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 150 | ASN | 0 | -0.068 | -0.035 | 31.965 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 151 | ASN | 0 | -0.014 | -0.008 | 33.893 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 152 | TRP | 0 | 0.033 | 0.012 | 28.752 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 153 | LEU | 0 | -0.028 | -0.008 | 28.197 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 154 | LYS | 1 | 0.937 | 0.988 | 31.146 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 155 | PRO | 0 | 0.030 | 0.009 | 33.199 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 156 | ASN | 0 | -0.020 | -0.021 | 34.169 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 157 | ALA | 0 | 0.002 | 0.028 | 29.205 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 158 | LEU | 0 | -0.024 | -0.013 | 26.883 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 159 | ILE | 0 | 0.002 | -0.009 | 25.247 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 160 | TYR | 0 | -0.122 | -0.121 | 18.048 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 161 | VAL | 0 | 0.022 | 0.006 | 21.822 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 162 | GLU | -1 | -0.823 | -0.854 | 16.391 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 163 | THR | 0 | -0.007 | -0.020 | 20.384 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 164 | GLU | -1 | -0.816 | -0.877 | 21.877 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 165 | LYS | 1 | 0.773 | 0.871 | 22.913 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 166 | ASP | -1 | -0.851 | -0.916 | 24.747 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 167 | LYS | 1 | 0.860 | 0.896 | 28.223 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 168 | PRO | 0 | -0.057 | 0.005 | 26.981 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 169 | LEU | 0 | 0.013 | 0.011 | 26.384 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 170 | ILE | 0 | 0.032 | 0.031 | 30.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 171 | THR | 0 | -0.062 | -0.032 | 32.556 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 172 | PRO | 0 | 0.045 | 0.046 | 31.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 173 | GLU | -1 | -0.913 | -0.982 | 34.856 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 174 | ASN | 0 | 0.000 | 0.025 | 35.723 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 175 | TRP | 0 | -0.002 | -0.014 | 28.568 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 176 | THR | 0 | 0.001 | -0.002 | 34.086 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 177 | LEU | 0 | -0.012 | -0.003 | 29.412 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 178 | LEU | 0 | -0.008 | 0.003 | 30.326 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 179 | LYS | 1 | 0.833 | 0.893 | 27.350 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 180 | GLU | -1 | -0.793 | -0.902 | 27.262 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 181 | LYS | 1 | 0.847 | 0.948 | 24.518 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 182 | THR | 0 | 0.095 | 0.048 | 24.323 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 183 | THR | 0 | -0.055 | -0.026 | 20.335 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 184 | GLY | 0 | 0.009 | 0.003 | 20.915 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 185 | ILE | 0 | 0.040 | -0.022 | 17.573 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 186 | VAL | 0 | 0.025 | 0.031 | 17.489 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 187 | SER | 0 | -0.018 | -0.012 | 20.931 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 188 | TYR | 0 | -0.038 | -0.022 | 17.736 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 189 | ARG | 1 | 0.876 | 0.932 | 22.900 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 190 | LEU | 0 | -0.019 | -0.004 | 24.522 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 191 | TYR | 0 | 0.040 | 0.009 | 26.799 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 192 | GLN | 0 | -0.022 | -0.013 | 29.222 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 193 | ASN | 0 | -0.059 | -0.045 | 31.917 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 194 | LEU | 0 | -0.037 | -0.015 | 33.641 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 195 | GLU | -1 | -0.846 | -0.914 | 36.281 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |