FMODB ID: 223KR
Calculation Name: 3NJ2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3NJ2
Chain ID: A
UniProt ID: B1WPD5
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 | OptAll |
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 | 151 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1454312.757015 |
---|---|
FMO2-HF: Nuclear repulsion | 1394880.694052 |
FMO2-HF: Total energy | -59432.062963 |
FMO2-MP2: Total energy | -59608.25252 |
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:24:SER)
Summations of interaction energy for
fragment #1(A:24: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. |
-0.647 | 2.353 | 1.965 | -2.114 | -2.85 | 0 |
Interaction energy analysis for fragmet #1(A:24: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 | 26 | THR | 0 | 0.008 | -0.002 | 3.431 | -0.690 | 1.696 | 0.014 | -1.187 | -1.213 | 0.002 |
4 | A | 27 | ASN | 0 | -0.066 | -0.023 | 2.275 | 1.289 | 1.903 | 1.951 | -0.927 | -1.637 | -0.002 |
5 | A | 28 | THR | 0 | 0.031 | -0.017 | 4.937 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 29 | LEU | 0 | -0.003 | 0.012 | 6.998 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 30 | LEU | 0 | 0.003 | 0.004 | 8.002 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 31 | VAL | 0 | -0.050 | -0.050 | 8.765 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 32 | GLU | -1 | -0.911 | -0.934 | 11.126 | -0.664 | -0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 33 | GLN | 0 | -0.042 | -0.035 | 12.665 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 34 | SER | 0 | -0.025 | -0.017 | 13.344 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 35 | PRO | 0 | 0.031 | 0.009 | 15.034 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 36 | PHE | 0 | 0.016 | 0.024 | 15.947 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 37 | LEU | 0 | 0.006 | -0.011 | 11.413 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 38 | GLN | 0 | 0.022 | 0.010 | 14.735 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 39 | SER | 0 | -0.010 | -0.016 | 17.532 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 40 | LEU | 0 | -0.041 | -0.024 | 15.749 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 41 | VAL | 0 | -0.007 | 0.001 | 15.415 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 42 | GLN | 0 | -0.012 | 0.004 | 18.142 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 43 | GLN | 0 | 0.030 | 0.014 | 21.767 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 44 | ILE | 0 | -0.011 | -0.013 | 17.474 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 45 | ARG | 1 | 0.792 | 0.857 | 16.650 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 46 | ALA | 0 | -0.016 | 0.008 | 22.488 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 47 | TYR | 0 | -0.007 | -0.013 | 24.996 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 48 | ASP | -1 | -0.809 | -0.883 | 23.470 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 49 | HIS | 0 | 0.001 | -0.007 | 25.599 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 50 | TYR | 0 | -0.007 | -0.012 | 28.578 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 51 | GLY | 0 | -0.041 | -0.035 | 25.490 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 52 | VAL | 0 | -0.029 | -0.012 | 23.039 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 53 | TYR | 0 | 0.005 | -0.017 | 19.271 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 54 | ARG | 1 | 0.861 | 0.957 | 19.668 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 55 | THR | 0 | 0.002 | 0.007 | 19.675 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 56 | TRP | 0 | -0.040 | 0.007 | 15.786 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 57 | THR | 0 | 0.078 | 0.029 | 10.841 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 58 | ASP | -1 | -0.717 | -0.867 | 13.179 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 59 | GLU | -1 | -0.841 | -0.909 | 5.578 | 0.975 | 0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 60 | LEU | 0 | -0.024 | -0.009 | 10.299 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 61 | VAL | 0 | -0.011 | -0.007 | 12.234 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 62 | ILE | 0 | 0.014 | 0.018 | 11.694 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 63 | ALA | 0 | 0.040 | 0.023 | 10.702 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 64 | PRO | 0 | -0.041 | -0.021 | 12.011 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 65 | TYR | 0 | -0.022 | -0.018 | 14.427 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 66 | VAL | 0 | -0.034 | -0.010 | 9.019 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 67 | ILE | 0 | 0.008 | 0.015 | 12.267 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 68 | PRO | 0 | 0.044 | 0.018 | 11.404 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 69 | LYS | 1 | 0.977 | 0.983 | 14.079 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 70 | LYS | 1 | 0.943 | 0.965 | 17.188 | -0.719 | -0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 71 | LYS | 1 | 1.031 | 1.023 | 15.911 | -0.813 | -0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 72 | ARG | 1 | 0.828 | 0.901 | 16.236 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 73 | ARG | 1 | 0.769 | 0.855 | 19.798 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 74 | GLU | -1 | -0.794 | -0.867 | 22.444 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 75 | ILE | 0 | -0.049 | -0.004 | 20.128 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 76 | SER | 0 | -0.021 | -0.041 | 24.377 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 77 | LEU | 0 | -0.007 | -0.016 | 27.616 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 78 | GLU | -1 | -0.908 | -0.913 | 30.447 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 79 | GLY | 0 | 0.018 | 0.012 | 32.578 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 80 | ASP | -1 | -0.900 | -0.949 | 32.302 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 81 | ILE | 0 | -0.088 | -0.028 | 27.103 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 82 | ASP | -1 | -0.720 | -0.830 | 24.907 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 83 | PRO | 0 | 0.030 | 0.004 | 27.451 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 84 | THR | 0 | -0.004 | -0.016 | 23.256 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 85 | THR | 0 | -0.049 | -0.059 | 22.903 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 86 | LYS | 1 | 0.849 | 0.940 | 24.242 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 87 | LEU | 0 | 0.018 | 0.016 | 24.815 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 88 | ARG | 1 | 0.883 | 0.958 | 18.718 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 89 | ILE | 0 | 0.015 | 0.014 | 22.049 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 90 | LEU | 0 | 0.002 | -0.002 | 24.022 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 91 | CYS | 0 | -0.027 | -0.019 | 22.063 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 92 | TYR | 0 | 0.010 | 0.003 | 18.199 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 93 | PHE | 0 | 0.015 | -0.013 | 21.961 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 94 | ARG | 1 | 0.915 | 0.962 | 25.318 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 95 | ALA | 0 | 0.003 | 0.017 | 20.731 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 96 | ILE | 0 | -0.049 | -0.022 | 22.189 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 97 | ALA | 0 | -0.021 | -0.006 | 23.898 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 98 | ALA | 0 | 0.037 | 0.021 | 24.477 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 99 | LEU | 0 | -0.039 | -0.014 | 20.553 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 100 | ILE | 0 | 0.010 | -0.010 | 24.483 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 101 | GLU | -1 | -0.924 | -0.952 | 27.723 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 102 | LYS | 1 | 0.839 | 0.929 | 21.839 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 103 | GLU | -1 | -0.879 | -0.941 | 24.701 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 104 | THR | 0 | -0.077 | -0.046 | 28.256 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 105 | GLY | 0 | 0.048 | 0.028 | 31.580 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 106 | LEU | 0 | -0.057 | -0.031 | 32.442 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 107 | LEU | 0 | -0.009 | 0.009 | 30.230 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 108 | CYS | 0 | -0.066 | -0.024 | 31.004 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 109 | GLN | 0 | -0.021 | 0.001 | 31.871 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 110 | VAL | 0 | 0.015 | -0.013 | 28.425 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 111 | VAL | 0 | -0.030 | -0.009 | 31.862 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 112 | VAL | 0 | -0.021 | -0.026 | 27.655 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 113 | ASP | -1 | -0.894 | -0.924 | 31.062 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 114 | LEU | 0 | -0.041 | -0.040 | 28.416 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 115 | ASN | 0 | -0.014 | -0.008 | 33.122 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 116 | HIS | 0 | 0.028 | 0.017 | 33.422 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 117 | GLU | -1 | -0.767 | -0.886 | 33.050 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 118 | GLY | 0 | -0.020 | -0.001 | 30.228 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 119 | PHE | 0 | -0.012 | -0.021 | 30.293 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 120 | GLY | 0 | 0.039 | 0.015 | 32.890 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 121 | TRP | 0 | -0.024 | -0.021 | 32.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 122 | ALA | 0 | 0.003 | 0.025 | 28.367 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 123 | LEU | 0 | -0.026 | -0.028 | 30.291 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 124 | VAL | 0 | 0.037 | 0.018 | 28.101 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 125 | TRP | 0 | -0.006 | -0.010 | 31.605 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 126 | GLY | 0 | 0.067 | 0.034 | 34.795 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 127 | GLY | 0 | 0.053 | 0.037 | 36.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 128 | LYS | 1 | 0.848 | 0.912 | 40.386 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 129 | LEU | 0 | 0.017 | 0.037 | 35.329 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 130 | MET | 0 | -0.019 | -0.010 | 34.478 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 131 | VAL | 0 | -0.030 | 0.003 | 30.433 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 132 | VAL | 0 | 0.016 | -0.006 | 26.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 133 | SER | 0 | 0.011 | 0.007 | 30.357 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 134 | ARG | 1 | 0.876 | 0.933 | 25.546 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 135 | SER | 0 | 0.052 | 0.039 | 29.767 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 136 | LEU | 0 | -0.065 | -0.031 | 26.882 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 137 | ARG | 1 | 0.940 | 0.967 | 28.588 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 138 | ASP | -1 | -0.868 | -0.935 | 27.448 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 139 | ALA | 0 | 0.027 | 0.017 | 26.026 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 140 | HIS | 0 | 0.037 | 0.001 | 24.944 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 141 | ARG | 1 | 0.808 | 0.901 | 22.446 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 142 | PHE | 0 | -0.036 | -0.009 | 20.056 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 143 | GLY | 0 | 0.025 | 0.002 | 17.533 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 144 | PHE | 0 | -0.062 | -0.025 | 14.009 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 145 | ASP | -1 | -0.809 | -0.902 | 12.920 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 146 | THR | 0 | 0.035 | 0.011 | 7.867 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 147 | LEU | 0 | 0.066 | 0.045 | 7.431 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 148 | GLU | -1 | -0.870 | -0.929 | 6.533 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 149 | LYS | 1 | 0.834 | 0.902 | 9.963 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 150 | LEU | 0 | -0.007 | 0.003 | 12.533 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 151 | ASN | 0 | 0.043 | 0.019 | 12.139 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 152 | ASP | -1 | -0.837 | -0.886 | 13.579 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 153 | GLN | 0 | -0.036 | -0.019 | 15.667 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 154 | GLY | 0 | 0.035 | 0.015 | 17.437 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 155 | THR | 0 | 0.022 | -0.013 | 16.801 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 156 | LYS | 1 | 0.866 | 0.938 | 19.474 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 157 | LEU | 0 | -0.070 | -0.033 | 21.473 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 158 | ALA | 0 | 0.046 | 0.028 | 22.497 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 159 | ASN | 0 | 0.032 | 0.003 | 21.669 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 160 | ALA | 0 | -0.035 | -0.010 | 25.047 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 161 | GLY | 0 | 0.028 | 0.002 | 27.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 162 | ILE | 0 | -0.012 | -0.004 | 25.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 163 | GLU | -1 | -0.834 | -0.919 | 28.928 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 164 | LEU | 0 | -0.076 | -0.027 | 31.193 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 165 | VAL | 0 | -0.017 | -0.029 | 32.577 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 166 | ASN | 0 | -0.056 | -0.033 | 31.378 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 167 | LYS | 1 | 0.892 | 0.965 | 35.068 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 168 | PHE | 0 | -0.027 | -0.006 | 36.904 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 169 | PRO | 0 | 0.050 | 0.027 | 39.083 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 170 | GLU | -1 | -0.847 | -0.948 | 40.168 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 171 | VAL | 0 | -0.012 | -0.015 | 40.108 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 172 | ALA | 0 | -0.010 | -0.003 | 36.779 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 173 | ARG | 1 | 0.842 | 0.916 | 34.961 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 174 | LEU | 0 | -0.052 | 0.000 | 40.726 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |