![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: KG443
Calculation Name: 1N0G-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1N0G
Chain ID: A
UniProt ID: P75467
Base Structure: X-ray
Registration Date: 2023-09-24
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 | 141 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1321496.191151 |
---|---|
FMO2-HF: Nuclear repulsion | 1264827.418402 |
FMO2-HF: Total energy | -56668.772749 |
FMO2-MP2: Total energy | -56836.541919 |
3D Structure
Ligand structure
![ligand structure](./data_download/KG443/ligand_interaction/KG443_ligand.png)
Ligand Interaction
![ligand interaction](./data_download/KG443/ligand_interaction/KG443_ligand_interaction.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:22:PHE)
Summations of interaction energy for
fragment #1(A:22:PHE)
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. |
-1.307 | 4.181 | 5.611 | -3.759 | -7.338 | 0.002 |
Interaction energy analysis for fragmet #1(A:22:PHE)
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 | 24 | GLY | 0 | 0.039 | 0.019 | 2.968 | -0.576 | 1.978 | 0.024 | -1.243 | -1.334 | 0.002 |
4 | A | 25 | HIS | 0 | -0.097 | -0.054 | 2.496 | 0.228 | 2.140 | 0.606 | -0.916 | -1.602 | 0.001 |
5 | A | 26 | MET | 0 | 0.028 | 0.008 | 2.127 | -1.378 | -0.355 | 4.982 | -1.597 | -4.408 | -0.001 |
6 | A | 27 | LEU | 0 | -0.012 | 0.036 | 4.893 | -0.112 | -0.113 | -0.001 | -0.003 | 0.006 | 0.000 |
7 | A | 28 | LEU | 0 | 0.000 | 0.003 | 6.192 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 29 | GLY | 0 | -0.001 | -0.004 | 9.350 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 30 | THR | 0 | 0.055 | 0.024 | 12.108 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 31 | PHE | 0 | -0.079 | -0.045 | 11.207 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 32 | ASN | 0 | 0.033 | 0.024 | 17.132 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 33 | ILE | 0 | -0.030 | -0.005 | 19.128 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 34 | THR | 0 | 0.035 | 0.017 | 22.139 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 35 | LEU | 0 | -0.004 | 0.039 | 25.010 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 36 | ASP | -1 | -0.701 | -0.824 | 26.708 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 37 | ALA | 0 | 0.025 | 0.007 | 28.495 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 38 | LYN | 0 | -0.066 | -0.035 | 29.659 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 39 | ASN | 0 | 0.047 | -0.004 | 28.957 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 40 | ARG | 1 | 0.734 | 0.849 | 24.764 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 41 | ILE | 0 | 0.026 | 0.027 | 19.913 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 42 | SER | 0 | 0.021 | -0.002 | 20.102 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 43 | LEU | 0 | 0.063 | 0.046 | 14.779 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 44 | PRO | 0 | 0.070 | 0.039 | 13.255 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 45 | ALA | 0 | -0.076 | -0.067 | 13.280 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 46 | LYS | 1 | 0.936 | 0.958 | 8.626 | 0.989 | 0.989 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 47 | LEU | 0 | 0.042 | 0.003 | 8.510 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 48 | ARG | 1 | 0.876 | 0.963 | 10.130 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 49 | ALA | 0 | -0.022 | 0.016 | 7.201 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 50 | PHE | 0 | 0.001 | 0.028 | 6.557 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 51 | PHE | 0 | -0.053 | -0.039 | 8.712 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 52 | GLU | -1 | -0.851 | -0.910 | 12.394 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 53 | GLY | 0 | -0.013 | -0.019 | 14.675 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 54 | SER | 0 | 0.005 | 0.014 | 17.522 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 55 | ILE | 0 | -0.023 | -0.007 | 16.174 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 56 | VAL | 0 | -0.019 | -0.008 | 18.715 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 57 | ILE | 0 | -0.043 | -0.011 | 19.792 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 58 | ASN | 0 | 0.066 | 0.023 | 21.657 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 59 | ARG | 1 | 0.874 | 0.947 | 23.476 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 60 | GLY | 0 | 0.007 | 0.018 | 23.261 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 61 | PHE | 0 | -0.025 | -0.017 | 23.391 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 62 | GLU | -1 | -0.881 | -0.955 | 24.933 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 63 | ASN | 0 | -0.096 | -0.046 | 27.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 64 | CYS | 0 | 0.016 | 0.034 | 21.888 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 65 | LEU | 0 | -0.029 | -0.022 | 22.757 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 66 | GLU | -1 | -0.835 | -0.892 | 18.918 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 67 | VAL | 0 | 0.008 | -0.001 | 15.603 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 68 | ARG | 1 | 0.877 | 0.924 | 14.794 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 69 | LYS | 1 | 0.979 | 1.003 | 10.354 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 70 | PRO | 0 | 0.002 | 0.001 | 15.038 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 71 | GLN | 0 | 0.034 | 0.005 | 15.264 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 72 | ASP | -1 | -0.838 | -0.934 | 12.209 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 73 | PHE | 0 | -0.041 | -0.019 | 15.647 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 74 | GLN | 0 | -0.043 | -0.025 | 18.896 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 75 | LYS | 1 | 0.944 | 0.959 | 13.065 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 76 | TYR | 0 | 0.016 | 0.016 | 18.470 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 77 | PHE | 0 | -0.025 | -0.021 | 19.738 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 78 | GLU | -1 | -0.831 | -0.900 | 20.990 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 79 | GLN | 0 | -0.043 | -0.037 | 18.916 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 80 | PHE | 0 | -0.022 | -0.029 | 23.211 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 81 | ASN | 0 | -0.071 | -0.019 | 26.415 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 82 | SER | 0 | -0.039 | 0.001 | 25.654 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 83 | PHE | 0 | -0.023 | -0.005 | 25.508 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 84 | PRO | 0 | 0.029 | -0.005 | 30.096 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 85 | SER | 0 | 0.040 | 0.039 | 33.641 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 86 | THR | 0 | 0.011 | -0.002 | 35.154 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 87 | GLN | 0 | 0.024 | 0.022 | 35.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 88 | LYS | 1 | 0.978 | 0.962 | 36.701 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 89 | ASP | -1 | -0.849 | -0.923 | 34.572 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 90 | THR | 0 | 0.043 | 0.024 | 31.300 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 91 | ARG | 1 | 0.847 | 0.925 | 32.645 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 92 | THR | 0 | -0.048 | -0.023 | 34.654 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 93 | LEU | 0 | 0.081 | 0.040 | 27.987 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 94 | LYS | 1 | 0.975 | 0.988 | 29.494 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 95 | ARG | 1 | 0.886 | 0.944 | 30.571 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 96 | LEU | 0 | -0.004 | -0.002 | 31.366 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 97 | ILE | 0 | 0.041 | 0.038 | 25.210 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 98 | PHE | 0 | 0.033 | 0.003 | 24.447 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 99 | ALA | 0 | -0.098 | -0.022 | 28.509 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 100 | ASN | 0 | -0.056 | -0.054 | 28.885 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 101 | ALA | 0 | 0.021 | 0.020 | 24.814 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 102 | ASN | 0 | -0.020 | -0.037 | 24.978 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 103 | PHE | 0 | -0.036 | 0.003 | 22.118 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 104 | VAL | 0 | -0.033 | -0.015 | 22.297 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 105 | ASP | -1 | -0.867 | -0.936 | 21.579 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 106 | VAL | 0 | -0.088 | -0.049 | 16.976 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 107 | ASP | -1 | -0.800 | -0.894 | 20.093 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 108 | THR | 0 | 0.063 | 0.011 | 20.118 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 109 | ALA | 0 | -0.141 | -0.039 | 19.712 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 110 | GLY | 0 | -0.015 | -0.024 | 17.511 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 111 | ARG | 1 | 0.857 | 0.885 | 18.318 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 112 | VAL | 0 | 0.037 | 0.017 | 19.152 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 113 | LEU | 0 | -0.010 | 0.005 | 22.114 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 114 | ILE | 0 | 0.021 | 0.012 | 23.284 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 115 | PRO | 0 | -0.020 | -0.006 | 26.068 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 116 | ASN | 0 | 0.079 | 0.020 | 29.116 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 117 | ASN | 0 | 0.045 | 0.043 | 30.414 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 118 | LEU | 0 | 0.045 | 0.016 | 25.752 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 119 | ILE | 0 | 0.016 | 0.020 | 28.012 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 120 | ASN | 0 | -0.073 | -0.051 | 29.616 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 121 | ASP | -1 | -0.899 | -0.959 | 29.738 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 122 | ALA | 0 | -0.008 | -0.002 | 26.498 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 123 | LYS | 1 | 0.864 | 0.934 | 28.487 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 124 | LEU | 0 | -0.021 | -0.002 | 25.151 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 125 | ASP | -1 | -0.900 | -0.942 | 29.150 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 126 | LYS | 1 | 0.915 | 0.947 | 29.448 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 127 | GLU | -1 | -0.966 | -0.980 | 26.528 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 128 | ILE | 0 | -0.044 | -0.038 | 21.782 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 129 | VAL | 0 | 0.004 | 0.009 | 19.784 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 130 | LEU | 0 | -0.035 | -0.011 | 16.098 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 131 | ILE | 0 | 0.033 | 0.019 | 15.235 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 132 | GLY | 0 | -0.056 | -0.024 | 11.471 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 133 | GLN | 0 | -0.026 | -0.017 | 12.464 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 134 | PHE | 0 | -0.019 | -0.024 | 5.715 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 135 | ASP | -1 | -0.905 | -0.954 | 9.406 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 136 | HIS | 0 | -0.038 | -0.026 | 11.725 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 137 | LEU | 0 | -0.034 | -0.026 | 12.049 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 138 | GLU | -1 | -0.822 | -0.916 | 14.875 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 139 | ILE | 0 | -0.083 | -0.049 | 18.340 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 140 | TRP | 0 | 0.053 | 0.015 | 20.579 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 141 | ASP | -1 | -0.821 | -0.913 | 23.421 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 142 | LYS | 1 | 0.930 | 0.955 | 25.167 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 143 | LYS | 1 | 0.911 | 0.962 | 26.178 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 144 | LEU | 0 | -0.008 | -0.015 | 28.064 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 145 | TYR | 0 | 0.002 | 0.003 | 19.453 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 146 | GLU | -1 | -0.900 | -0.965 | 25.445 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 147 | ASP | -1 | -0.903 | -0.950 | 26.854 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 148 | TYR | 0 | -0.050 | -0.021 | 22.725 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 149 | LEU | 0 | -0.029 | -0.037 | 21.676 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 150 | ALA | 0 | -0.046 | -0.002 | 25.750 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 151 | ASN | 0 | -0.131 | -0.051 | 29.301 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 152 | SER | 0 | 0.036 | 0.017 | 26.179 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 153 | GLU | -1 | -0.865 | -0.902 | 28.265 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 154 | SER | 0 | 0.044 | 0.060 | 26.591 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 155 | LEU | 0 | 0.062 | 0.024 | 19.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 156 | GLU | -1 | -0.913 | -0.981 | 23.621 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 157 | THR | 0 | -0.057 | -0.054 | 25.663 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 158 | VAL | 0 | -0.027 | -0.022 | 24.157 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 159 | ALA | 0 | -0.012 | -0.014 | 22.728 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 160 | GLU | -1 | -0.943 | -0.954 | 24.384 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 161 | ARG | 1 | 0.786 | 0.871 | 27.706 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 162 | MET | 0 | -0.075 | -0.018 | 21.399 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |