FMODB ID: 1N6VZ
Calculation Name: 3TV0-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3TV0
Chain ID: A
UniProt ID: O00399
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 142 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1254784.489263 |
---|---|
FMO2-HF: Nuclear repulsion | 1199569.387961 |
FMO2-HF: Total energy | -55215.101303 |
FMO2-MP2: Total energy | -55371.54476 |
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:8:SER)
Summations of interaction energy for
fragment #1(A:8:SER)
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. |
-4.038 | 0.638 | 0.692 | -2.478 | -2.89 | -0.015 |
Interaction energy analysis for fragmet #1(A:8:SER)
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 | 10 | LYS | 1 | 0.784 | 0.878 | 3.475 | 1.830 | 4.136 | -0.002 | -1.022 | -1.283 | 0.000 |
4 | A | 11 | ILE | 0 | 0.053 | 0.023 | 5.673 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 12 | ALA | 0 | -0.025 | 0.005 | 9.123 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 13 | PRO | 0 | 0.023 | 0.002 | 12.148 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | GLY | 0 | -0.026 | -0.022 | 14.425 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | ALA | 0 | -0.043 | 0.003 | 13.385 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | VAL | 0 | -0.032 | -0.020 | 15.167 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | VAL | 0 | 0.028 | 0.014 | 11.072 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | CYS | 0 | -0.029 | -0.005 | 14.353 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | VAL | 0 | 0.046 | 0.025 | 13.683 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | GLU | -1 | -0.929 | -0.962 | 14.068 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | SER | 0 | -0.084 | -0.030 | 13.190 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | GLU | -1 | -0.897 | -0.940 | 11.390 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | ILE | 0 | 0.025 | 0.008 | 6.958 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | ARG | 1 | 0.879 | 0.930 | 6.178 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | GLY | 0 | 0.058 | 0.035 | 4.004 | 0.353 | 0.521 | 0.000 | -0.051 | -0.117 | 0.000 |
19 | A | 26 | ASP | -1 | -0.909 | -0.945 | 2.491 | -7.143 | -5.124 | 0.678 | -1.459 | -1.238 | -0.014 |
20 | A | 27 | VAL | 0 | 0.049 | 0.022 | 3.324 | 1.748 | 1.931 | 0.016 | 0.054 | -0.252 | -0.001 |
21 | A | 28 | THR | 0 | -0.016 | -0.011 | 6.020 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ILE | 0 | 0.001 | 0.008 | 8.593 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | GLY | 0 | 0.028 | 0.010 | 11.353 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | PRO | 0 | 0.031 | -0.002 | 14.315 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | ARG | 1 | 0.935 | 0.961 | 16.395 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | THR | 0 | 0.014 | 0.034 | 15.409 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | VAL | 0 | -0.016 | -0.002 | 16.885 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | ILE | 0 | -0.011 | -0.010 | 12.595 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | HIS | 0 | 0.010 | -0.004 | 16.609 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | PRO | 0 | 0.032 | -0.003 | 17.320 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | LYS | 1 | 0.930 | 0.933 | 17.256 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | ALA | 0 | -0.024 | 0.033 | 15.834 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | ARG | 1 | 0.929 | 0.957 | 13.702 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | ILE | 0 | 0.009 | -0.001 | 9.794 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | ILE | 0 | 0.006 | -0.006 | 9.114 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | ALA | 0 | 0.001 | -0.013 | 6.119 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | GLU | -1 | -0.974 | -0.982 | 7.511 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | ALA | 0 | -0.014 | -0.004 | 10.163 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | GLY | 0 | -0.075 | -0.051 | 9.857 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | PRO | 0 | -0.017 | -0.001 | 7.076 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | ILE | 0 | 0.016 | 0.018 | 7.525 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | VAL | 0 | -0.046 | -0.005 | 8.705 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | ILE | 0 | 0.044 | 0.016 | 11.363 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | GLY | 0 | 0.029 | 0.024 | 13.704 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | GLU | -1 | -0.954 | -1.002 | 16.562 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | GLY | 0 | 0.064 | 0.021 | 18.775 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | ASN | 0 | -0.032 | -0.010 | 17.605 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | LEU | 0 | 0.030 | 0.016 | 19.382 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | ILE | 0 | -0.037 | -0.015 | 15.947 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | GLU | -1 | -0.846 | -0.932 | 18.912 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | GLU | -1 | -0.817 | -0.918 | 20.152 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | GLN | 0 | -0.080 | -0.061 | 19.967 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | ALA | 0 | -0.003 | 0.044 | 18.743 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | LEU | 0 | -0.069 | -0.040 | 15.445 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | ILE | 0 | 0.041 | 0.022 | 13.543 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | ILE | 0 | -0.018 | -0.016 | 12.723 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ASN | 0 | -0.049 | -0.013 | 10.899 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | ALA | 0 | 0.060 | 0.032 | 12.472 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | TYR | 0 | 0.016 | 0.001 | 12.953 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | PRO | 0 | -0.033 | -0.008 | 17.135 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | ASP | -1 | -0.872 | -0.920 | 20.612 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | ASN | 0 | -0.084 | -0.065 | 23.075 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | ILE | 0 | 0.009 | 0.018 | 22.521 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 80 | LYS | 1 | 0.970 | 0.967 | 11.140 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 81 | PRO | 0 | 0.020 | 0.018 | 11.656 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 82 | MET | 0 | -0.007 | 0.019 | 11.901 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 83 | ILE | 0 | -0.067 | -0.052 | 12.897 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 84 | ILE | 0 | -0.007 | -0.008 | 14.374 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 85 | GLY | 0 | 0.013 | 0.018 | 16.842 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 86 | THR | 0 | -0.067 | -0.034 | 18.773 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 87 | ASN | 0 | -0.017 | -0.023 | 21.274 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 88 | ASN | 0 | -0.007 | 0.006 | 20.237 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 89 | VAL | 0 | 0.017 | 0.008 | 21.678 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 90 | PHE | 0 | -0.025 | -0.033 | 18.454 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 91 | GLU | -1 | -0.788 | -0.904 | 21.907 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 92 | VAL | 0 | 0.049 | 0.013 | 23.403 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 93 | GLY | 0 | -0.066 | -0.043 | 23.041 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 94 | CYS | 0 | -0.091 | -0.003 | 22.076 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 95 | TYR | 0 | -0.010 | -0.017 | 18.175 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 96 | SER | 0 | 0.018 | 0.008 | 18.373 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 97 | GLN | 0 | 0.012 | -0.021 | 17.252 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 98 | ALA | 0 | 0.016 | 0.032 | 18.104 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 99 | MET | 0 | -0.032 | -0.020 | 14.475 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 100 | LYS | 1 | 0.936 | 0.965 | 17.170 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 101 | MET | 0 | -0.016 | 0.006 | 19.440 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 102 | GLY | 0 | -0.001 | 0.003 | 20.418 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 103 | ASP | -1 | -0.825 | -0.909 | 21.944 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 104 | ASN | 0 | -0.028 | -0.025 | 24.382 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 105 | ASN | 0 | -0.048 | -0.018 | 23.732 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 106 | VAL | 0 | 0.040 | 0.019 | 25.190 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 107 | ILE | 0 | -0.037 | -0.016 | 21.693 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 108 | GLU | -1 | -0.813 | -0.905 | 25.354 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 109 | SER | 0 | 0.010 | -0.007 | 26.773 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 110 | LYS | 1 | 0.866 | 0.918 | 26.054 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 111 | ALA | 0 | -0.003 | 0.036 | 26.314 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 112 | TYR | 0 | -0.049 | -0.029 | 21.409 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 113 | VAL | 0 | 0.018 | 0.008 | 22.119 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 114 | GLY | 0 | 0.068 | 0.017 | 21.857 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 115 | ARG | 1 | 0.920 | 0.947 | 16.973 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 116 | ASN | 0 | -0.112 | -0.037 | 21.242 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 117 | VAL | 0 | 0.025 | 0.032 | 23.478 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 118 | ILE | 0 | -0.052 | -0.029 | 22.495 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 119 | LEU | 0 | 0.032 | 0.012 | 23.278 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 120 | THR | 0 | -0.039 | -0.057 | 24.117 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 121 | SER | 0 | 0.072 | 0.040 | 25.303 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 122 | GLY | 0 | 0.011 | 0.017 | 27.628 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 123 | CYS | 0 | -0.088 | -0.015 | 27.800 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 124 | ILE | 0 | 0.007 | -0.001 | 28.601 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 125 | ILE | 0 | -0.032 | -0.017 | 26.418 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 126 | GLY | 0 | 0.039 | 0.000 | 29.062 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 127 | ALA | 0 | 0.055 | 0.012 | 30.027 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 128 | CYS | 0 | -0.151 | -0.082 | 29.878 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 129 | CYS | 0 | -0.099 | -0.003 | 30.347 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 130 | ASN | 0 | 0.027 | 0.013 | 27.865 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 131 | LEU | 0 | 0.042 | 0.008 | 27.192 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 132 | ASN | 0 | -0.023 | -0.016 | 25.885 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 133 | THR | 0 | -0.006 | -0.010 | 27.665 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 134 | PHE | 0 | -0.007 | -0.026 | 27.161 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 135 | GLU | -1 | -0.813 | -0.885 | 27.698 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 136 | VAL | 0 | -0.001 | 0.008 | 27.015 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 137 | ILE | 0 | 0.002 | 0.004 | 27.689 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 138 | PRO | 0 | -0.002 | 0.020 | 29.583 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 139 | GLU | -1 | -0.872 | -0.941 | 30.190 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | ASN | 0 | -0.088 | -0.042 | 31.430 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | THR | 0 | 0.024 | 0.011 | 32.128 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | VAL | 0 | -0.012 | 0.004 | 32.046 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | ILE | 0 | 0.004 | 0.002 | 30.588 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | TYR | 0 | 0.034 | 0.010 | 32.536 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | GLY | 0 | 0.019 | 0.016 | 34.750 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | ALA | 0 | 0.025 | 0.013 | 33.907 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | ASP | -1 | -0.881 | -0.953 | 33.557 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 149 | LEU | 0 | -0.041 | -0.024 | 34.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 150 | ARG | 1 | 0.900 | 0.963 | 37.392 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 151 | ARG | 1 | 0.866 | 0.893 | 32.711 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 152 | VAL | 0 | -0.029 | -0.002 | 37.125 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 153 | GLN | 0 | 0.040 | 0.012 | 36.128 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 154 | THR | 0 | 0.020 | 0.016 | 34.059 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 155 | GLU | -1 | -0.974 | -0.986 | 37.442 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 156 | ARG | 1 | 0.902 | 0.953 | 35.790 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 157 | PRO | 0 | -0.017 | -0.013 | 36.372 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 158 | GLN | 0 | 0.103 | 0.042 | 29.792 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 159 | PRO | 0 | -0.034 | 0.007 | 30.853 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |