![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G5Y71
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 | 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 | 142 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1255414.33246 |
---|---|
FMO2-HF: Nuclear repulsion | 1200198.600413 |
FMO2-HF: Total energy | -55215.732047 |
FMO2-MP2: Total energy | -55372.076526 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033982/ligand_interaction/ligand_F033982.png)
Ligand Interaction
![ligand interaction](./Kdata/F033982/ligand_interaction/ligand_interaction_F033982.png)
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. |
-4.277 | 0.143 | 0.633 | -2.313 | -2.74 | -0.016 |
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 | 0.808 | 0.893 | 3.668 | 1.674 | 3.667 | -0.009 | -0.835 | -1.149 | -0.001 |
4 | A | 11 | ILE | 0 | 0.038 | 0.021 | 5.984 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 12 | ALA | 0 | -0.009 | 0.012 | 9.356 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 13 | PRO | 0 | 0.024 | 0.003 | 12.428 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | GLY | 0 | -0.021 | -0.024 | 14.638 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | ALA | 0 | -0.048 | -0.001 | 13.559 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | VAL | 0 | -0.032 | -0.022 | 15.288 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | VAL | 0 | 0.023 | 0.012 | 11.066 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | CYS | 0 | -0.029 | 0.000 | 14.346 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | VAL | 0 | 0.036 | 0.016 | 13.692 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | GLU | -1 | -0.891 | -0.947 | 14.083 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | SER | 0 | -0.091 | -0.029 | 13.139 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | GLU | -1 | -0.856 | -0.906 | 11.524 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | ILE | 0 | 0.027 | 0.006 | 6.931 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | ARG | 1 | 0.843 | 0.901 | 6.176 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | GLY | 0 | 0.047 | 0.030 | 3.933 | 0.391 | 0.568 | 0.000 | -0.053 | -0.124 | 0.000 |
19 | A | 26 | ASP | -1 | -0.898 | -0.941 | 2.573 | -6.909 | -4.860 | 0.629 | -1.460 | -1.218 | -0.015 |
20 | A | 27 | VAL | 0 | 0.043 | 0.019 | 3.388 | 1.543 | 1.744 | 0.013 | 0.035 | -0.249 | 0.000 |
21 | A | 28 | THR | 0 | -0.025 | -0.015 | 6.084 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ILE | 0 | 0.017 | 0.009 | 8.682 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | GLY | 0 | 0.027 | 0.016 | 11.433 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | PRO | 0 | 0.027 | -0.005 | 14.605 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | ARG | 1 | 0.944 | 0.966 | 16.685 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | THR | 0 | 0.012 | 0.038 | 15.331 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | VAL | 0 | -0.026 | -0.010 | 17.061 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | ILE | 0 | -0.007 | -0.011 | 12.596 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | HIS | 0 | 0.015 | 0.000 | 16.623 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | PRO | 0 | 0.025 | 0.001 | 17.330 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | LYS | 1 | 0.898 | 0.924 | 17.249 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | ALA | 0 | -0.026 | 0.028 | 15.867 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | ARG | 1 | 0.918 | 0.955 | 13.703 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | ILE | 0 | 0.016 | -0.001 | 9.816 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | ILE | 0 | 0.010 | -0.002 | 9.077 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | ALA | 0 | 0.005 | -0.010 | 6.100 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | GLU | -1 | -0.959 | -0.975 | 7.488 | -0.868 | -0.868 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | ALA | 0 | 0.002 | 0.001 | 10.136 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | GLY | 0 | -0.060 | -0.047 | 9.887 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | PRO | 0 | -0.008 | 0.013 | 7.136 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | ILE | 0 | 0.007 | 0.017 | 7.585 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | VAL | 0 | -0.051 | -0.019 | 8.784 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | ILE | 0 | 0.035 | 0.016 | 11.448 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | GLY | 0 | 0.042 | 0.033 | 13.778 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | GLU | -1 | -0.958 | -1.006 | 16.647 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | GLY | 0 | 0.061 | 0.023 | 18.993 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | ASN | 0 | -0.050 | -0.024 | 17.682 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | LEU | 0 | 0.028 | 0.017 | 19.382 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | ILE | 0 | -0.035 | -0.016 | 15.914 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | GLU | -1 | -0.815 | -0.914 | 18.921 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | GLU | -1 | -0.809 | -0.922 | 20.156 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | GLN | 0 | -0.070 | -0.055 | 19.971 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | ALA | 0 | 0.007 | 0.045 | 18.826 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | LEU | 0 | -0.078 | -0.041 | 15.326 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | ILE | 0 | 0.029 | 0.019 | 13.604 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | ILE | 0 | -0.005 | -0.011 | 12.626 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ASN | 0 | -0.041 | -0.015 | 10.904 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | ALA | 0 | 0.060 | 0.037 | 12.466 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | TYR | 0 | 0.028 | 0.006 | 12.320 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | PRO | 0 | -0.024 | -0.005 | 17.123 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | ASP | -1 | -0.894 | -0.934 | 20.609 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | ASN | 0 | -0.070 | -0.056 | 23.067 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | ILE | 0 | 0.009 | 0.019 | 22.545 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 80 | LYS | 1 | 0.939 | 0.966 | 10.682 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 81 | PRO | 0 | -0.012 | -0.011 | 11.721 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 82 | MET | 0 | -0.023 | 0.011 | 11.962 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 83 | ILE | 0 | -0.070 | -0.048 | 12.969 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 84 | ILE | 0 | 0.003 | -0.008 | 14.548 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 85 | GLY | 0 | 0.010 | 0.017 | 16.923 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 86 | THR | 0 | -0.076 | -0.058 | 18.851 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 87 | ASN | 0 | -0.021 | -0.025 | 21.353 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 88 | ASN | 0 | -0.023 | -0.001 | 20.388 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 89 | VAL | 0 | 0.022 | 0.009 | 21.726 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 90 | PHE | 0 | -0.007 | -0.031 | 18.367 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 91 | GLU | -1 | -0.756 | -0.875 | 21.929 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 92 | VAL | 0 | 0.039 | 0.017 | 23.404 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 93 | GLY | 0 | -0.071 | -0.044 | 23.011 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 94 | CYS | 0 | -0.102 | -0.013 | 22.147 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 95 | TYR | 0 | -0.007 | -0.015 | 18.367 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 96 | SER | 0 | 0.024 | 0.012 | 18.454 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 97 | GLN | 0 | 0.009 | -0.024 | 17.266 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 98 | ALA | 0 | 0.009 | 0.031 | 18.127 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 99 | MET | 0 | -0.026 | -0.019 | 14.602 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 100 | LYS | 1 | 0.937 | 0.964 | 17.231 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 101 | MET | 0 | -0.019 | 0.003 | 19.346 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 102 | GLY | 0 | 0.013 | 0.010 | 20.492 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 103 | ASP | -1 | -0.827 | -0.892 | 22.018 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 104 | ASN | 0 | -0.001 | -0.006 | 24.457 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 105 | ASN | 0 | -0.052 | -0.025 | 23.760 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 106 | VAL | 0 | 0.035 | 0.014 | 25.239 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 107 | ILE | 0 | -0.027 | -0.013 | 21.765 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 108 | GLU | -1 | -0.816 | -0.907 | 25.374 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 109 | SER | 0 | 0.000 | -0.025 | 26.762 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 110 | LYS | 1 | 0.857 | 0.915 | 26.017 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 111 | ALA | 0 | -0.003 | 0.036 | 26.321 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 112 | TYR | 0 | -0.059 | -0.034 | 21.339 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 113 | VAL | 0 | 0.013 | 0.004 | 22.253 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 114 | GLY | 0 | 0.083 | 0.024 | 21.870 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 115 | ARG | 1 | 0.886 | 0.932 | 16.482 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 116 | ASN | 0 | -0.094 | -0.036 | 21.260 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 117 | VAL | 0 | 0.020 | 0.033 | 23.515 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 118 | ILE | 0 | -0.059 | -0.033 | 22.498 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 119 | LEU | 0 | 0.040 | 0.020 | 23.220 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 120 | THR | 0 | -0.022 | -0.045 | 24.181 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 121 | SER | 0 | 0.074 | 0.047 | 25.373 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 122 | GLY | 0 | 0.007 | 0.015 | 27.699 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 123 | CYS | 0 | -0.092 | -0.020 | 27.837 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 124 | ILE | 0 | 0.010 | -0.001 | 28.650 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 125 | ILE | 0 | -0.035 | -0.019 | 26.650 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 126 | GLY | 0 | 0.044 | 0.007 | 29.084 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 127 | ALA | 0 | 0.063 | 0.011 | 30.036 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 128 | CYS | 0 | -0.160 | -0.081 | 29.876 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 129 | CYS | 0 | -0.095 | 0.002 | 30.363 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 130 | ASN | 0 | 0.013 | 0.006 | 28.085 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 131 | LEU | 0 | 0.036 | 0.006 | 27.288 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 132 | ASN | 0 | -0.020 | -0.017 | 25.763 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 133 | THR | 0 | -0.022 | -0.037 | 27.673 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 134 | PHE | 0 | -0.006 | -0.019 | 27.185 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 135 | GLU | -1 | -0.776 | -0.832 | 27.732 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 136 | VAL | 0 | -0.006 | 0.002 | 27.115 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 137 | ILE | 0 | -0.001 | 0.004 | 27.710 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 138 | PRO | 0 | 0.014 | 0.024 | 29.644 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 139 | GLU | -1 | -0.869 | -0.926 | 29.988 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | ASN | 0 | -0.069 | -0.031 | 31.477 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | THR | 0 | 0.010 | -0.005 | 32.116 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | VAL | 0 | -0.010 | 0.003 | 32.094 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | ILE | 0 | 0.001 | -0.001 | 30.411 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | TYR | 0 | 0.037 | 0.013 | 32.562 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | GLY | 0 | 0.027 | 0.018 | 34.770 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | ALA | 0 | 0.025 | 0.012 | 33.903 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | ASP | -1 | -0.875 | -0.957 | 33.556 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 149 | LEU | 0 | -0.035 | -0.019 | 34.533 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 150 | ARG | 1 | 0.886 | 0.962 | 37.410 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 151 | ARG | 1 | 0.853 | 0.870 | 32.543 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 152 | VAL | 0 | -0.036 | -0.004 | 37.171 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 153 | GLN | 0 | 0.032 | 0.008 | 35.750 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 154 | THR | 0 | 0.012 | 0.003 | 34.159 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 155 | GLU | -1 | -0.952 | -0.971 | 37.498 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 156 | ARG | 1 | 0.874 | 0.939 | 35.870 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 157 | PRO | 0 | -0.024 | -0.009 | 36.443 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 158 | GLN | 0 | 0.078 | 0.034 | 29.945 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 159 | PRO | 0 | -0.013 | 0.008 | 30.936 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |