FMODB ID: 2JL3R
Calculation Name: 4GM2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4GM2
Chain ID: A
UniProt ID: Q8IL98
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 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 | 183 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2015421.290736 |
---|---|
FMO2-HF: Nuclear repulsion | 1943040.422507 |
FMO2-HF: Total energy | -72380.868229 |
FMO2-MP2: Total energy | -72594.472863 |
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:61:PRO)
Summations of interaction energy for
fragment #1(A:61:PRO)
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. |
-2.287 | 4.311 | 3.036 | -3.358 | -6.275 | 0.003 |
Interaction energy analysis for fragmet #1(A:61:PRO)
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 | 63 | LEU | 0 | 0.004 | 0.009 | 2.419 | -3.808 | 0.378 | 0.851 | -2.066 | -2.970 | 0.005 |
4 | A | 64 | LEU | 0 | 0.018 | 0.029 | 2.280 | -1.330 | 0.630 | 2.185 | -1.186 | -2.959 | -0.002 |
5 | A | 65 | LEU | 0 | 0.073 | 0.042 | 4.153 | 0.799 | 1.251 | 0.000 | -0.106 | -0.346 | 0.000 |
6 | A | 66 | SER | 0 | -0.068 | -0.036 | 6.226 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 67 | LYS | 1 | 0.845 | 0.902 | 7.800 | 1.004 | 1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 68 | ARG | 1 | 0.795 | 0.878 | 9.015 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 69 | ILE | 0 | -0.024 | -0.003 | 5.932 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 70 | ILE | 0 | 0.018 | 0.008 | 5.705 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 71 | PHE | 0 | -0.041 | -0.028 | 5.403 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 72 | LEU | 0 | 0.023 | 0.032 | 6.942 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 73 | SER | 0 | -0.014 | -0.012 | 8.655 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 74 | SER | 0 | 0.000 | -0.009 | 10.341 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 75 | PRO | 0 | 0.018 | 0.035 | 12.968 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 76 | ILE | 0 | -0.014 | -0.002 | 14.099 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 77 | TYR | 0 | 0.005 | -0.023 | 13.360 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 78 | PRO | 0 | 0.023 | 0.003 | 14.574 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 79 | HIS | 0 | 0.063 | 0.039 | 10.144 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 80 | ILE | 0 | -0.030 | -0.005 | 9.568 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 81 | SER | 0 | -0.012 | -0.036 | 11.032 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 82 | GLU | -1 | -0.852 | -0.917 | 12.002 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 83 | GLN | 0 | -0.012 | -0.004 | 7.409 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 84 | ILE | 0 | -0.023 | 0.001 | 8.817 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 85 | ILE | 0 | 0.031 | 0.013 | 10.466 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 86 | SER | 0 | -0.027 | -0.023 | 9.887 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 87 | GLN | 0 | -0.056 | -0.045 | 5.325 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 88 | LEU | 0 | 0.008 | 0.004 | 9.131 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 89 | LEU | 0 | 0.010 | 0.009 | 12.525 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 90 | TYR | 0 | 0.000 | -0.003 | 9.390 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 91 | LEU | 0 | 0.010 | 0.005 | 8.822 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 92 | GLU | -1 | -0.711 | -0.817 | 12.667 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 93 | TYR | 0 | -0.044 | -0.026 | 15.395 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 94 | GLU | -1 | -0.829 | -0.861 | 13.008 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 95 | SER | 0 | -0.027 | -0.050 | 15.502 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 96 | LYS | 1 | 0.774 | 0.885 | 17.574 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 97 | ARG | 1 | 0.979 | 0.986 | 20.375 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 98 | LYS | 1 | 0.840 | 0.924 | 14.979 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 99 | PRO | 0 | 0.011 | 0.009 | 16.131 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 100 | ILE | 0 | -0.003 | 0.014 | 10.824 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 101 | HIS | 0 | 0.003 | 0.015 | 10.532 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 102 | LEU | 0 | 0.051 | 0.023 | 9.653 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 103 | TYR | 0 | 0.013 | -0.003 | 9.146 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 104 | ILE | 0 | -0.011 | -0.008 | 10.465 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 105 | ASN | 0 | -0.039 | -0.024 | 12.618 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 106 | SER | 0 | -0.019 | -0.028 | 13.979 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 107 | THR | 0 | -0.012 | -0.037 | 15.823 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 108 | GLY | 0 | 0.038 | 0.028 | 17.771 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 109 | ASP | -1 | -0.795 | -0.876 | 18.346 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 110 | ILE | 0 | -0.007 | 0.000 | 20.418 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 111 | ASP | -1 | -0.772 | -0.878 | 19.090 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 112 | ASN | 0 | -0.021 | -0.018 | 21.710 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 113 | ASN | 0 | -0.004 | 0.003 | 24.658 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 114 | LYS | 1 | 0.869 | 0.934 | 24.488 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 115 | ILE | 0 | 0.039 | 0.023 | 23.956 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 116 | ILE | 0 | -0.049 | -0.017 | 18.019 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 117 | ASN | 0 | 0.002 | -0.034 | 17.659 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 118 | LEU | 0 | -0.016 | -0.013 | 20.818 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 119 | ASN | 0 | 0.051 | 0.041 | 21.463 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 120 | GLY | 0 | 0.052 | 0.025 | 20.282 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 121 | ILE | 0 | -0.004 | -0.003 | 21.091 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 122 | THR | 0 | 0.034 | 0.005 | 23.162 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 123 | ASP | -1 | -0.811 | -0.856 | 17.962 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 124 | VAL | 0 | -0.017 | -0.021 | 18.712 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 125 | ILE | 0 | -0.029 | -0.009 | 19.768 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 126 | SER | 0 | -0.012 | -0.017 | 19.405 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 127 | ILE | 0 | -0.043 | -0.017 | 14.909 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 128 | VAL | 0 | -0.008 | -0.013 | 17.730 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 129 | ASP | -1 | -0.814 | -0.872 | 20.412 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 130 | VAL | 0 | -0.017 | -0.013 | 16.219 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 131 | ILE | 0 | -0.042 | -0.024 | 15.803 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 132 | ASN | 0 | -0.076 | -0.052 | 19.108 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 133 | TYR | 0 | -0.105 | -0.062 | 21.514 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 134 | ILE | 0 | -0.067 | -0.017 | 16.531 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 135 | SER | 0 | -0.037 | -0.026 | 20.514 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 136 | SER | 0 | -0.056 | -0.049 | 16.783 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 137 | ASP | -1 | -0.748 | -0.847 | 18.369 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 138 | VAL | 0 | 0.001 | -0.001 | 14.871 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 139 | TYR | 0 | -0.045 | -0.022 | 15.245 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 140 | THR | 0 | -0.002 | -0.014 | 14.422 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 141 | TYR | 0 | -0.012 | -0.014 | 13.138 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 142 | CYS | 0 | -0.010 | 0.008 | 14.237 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 143 | LEU | 0 | -0.005 | -0.018 | 11.718 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 144 | GLY | 0 | 0.009 | 0.006 | 15.585 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 145 | LYS | 1 | 0.909 | 0.981 | 17.118 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 146 | ALA | 0 | 0.073 | 0.032 | 17.092 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 147 | TYR | 0 | -0.005 | 0.002 | 19.137 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 148 | GLY | 0 | 0.091 | 0.049 | 20.838 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 149 | ILE | 0 | -0.015 | -0.004 | 18.922 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 150 | ALA | 0 | 0.027 | 0.012 | 16.984 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 151 | CYS | 0 | -0.037 | 0.009 | 18.342 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 152 | ILE | 0 | 0.016 | 0.015 | 21.216 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 153 | LEU | 0 | 0.000 | 0.023 | 14.068 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 154 | ALA | 0 | 0.028 | 0.003 | 17.500 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 155 | SER | 0 | -0.020 | 0.002 | 18.415 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 156 | SER | 0 | -0.016 | -0.032 | 19.442 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 157 | GLY | 0 | -0.012 | 0.009 | 18.649 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 158 | LYS | 1 | 0.796 | 0.882 | 19.290 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 159 | LYS | 1 | 0.822 | 0.887 | 21.723 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 160 | GLY | 0 | 0.008 | 0.006 | 24.773 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 161 | TYR | 0 | -0.061 | -0.038 | 19.771 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 162 | ARG | 1 | 0.741 | 0.859 | 19.090 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 163 | PHE | 0 | 0.025 | 0.006 | 17.908 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 164 | SER | 0 | 0.034 | 0.005 | 18.792 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 165 | LEU | 0 | -0.010 | 0.004 | 16.499 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 166 | LYS | 1 | 1.010 | 1.004 | 20.198 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 167 | ASN | 0 | -0.010 | -0.015 | 22.382 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 168 | SER | 0 | -0.057 | -0.029 | 18.872 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 169 | SER | 0 | -0.031 | -0.005 | 21.421 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 170 | PHE | 0 | 0.010 | -0.020 | 20.272 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 171 | CYS | 0 | -0.056 | -0.024 | 23.461 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 172 | LEU | 0 | -0.008 | 0.008 | 24.634 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 173 | ASN | 0 | 0.052 | 0.008 | 25.036 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 174 | GLN | 0 | 0.035 | 0.033 | 28.501 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 175 | SER | 0 | -0.016 | -0.019 | 30.994 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 176 | TYR | 0 | -0.095 | -0.082 | 24.226 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 177 | SER | 0 | -0.010 | -0.021 | 29.955 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 178 | ILE | 0 | -0.003 | 0.008 | 26.478 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 179 | ILE | 0 | 0.011 | 0.010 | 29.910 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 180 | PRO | 0 | -0.008 | -0.008 | 28.106 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 181 | PHE | 0 | 0.000 | 0.005 | 30.547 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 182 | ASN | 0 | -0.020 | -0.010 | 30.386 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 183 | GLN | 0 | 0.048 | 0.023 | 33.566 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 184 | ALA | 0 | 0.023 | 0.023 | 34.635 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 185 | THR | 0 | -0.009 | -0.017 | 35.919 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 186 | ASN | 0 | 0.008 | 0.006 | 37.524 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 187 | ILE | 0 | 0.097 | 0.045 | 37.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 188 | GLU | -1 | -0.854 | -0.899 | 39.011 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 189 | ILE | 0 | -0.020 | -0.022 | 35.035 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 190 | GLN | 0 | 0.080 | 0.040 | 33.095 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 191 | ASN | 0 | -0.036 | -0.031 | 34.803 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 192 | LYS | 1 | 0.890 | 0.936 | 36.730 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 193 | GLU | -1 | -0.908 | -0.940 | 29.964 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 194 | ILE | 0 | -0.002 | 0.003 | 31.955 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 195 | MET | 0 | 0.002 | 0.001 | 32.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 196 | ASN | 0 | -0.058 | -0.042 | 32.454 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 197 | THR | 0 | -0.025 | -0.012 | 27.409 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 198 | LYS | 1 | 0.861 | 0.914 | 29.547 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 199 | LYS | 1 | 0.829 | 0.896 | 31.897 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 200 | LYS | 1 | 0.988 | 0.987 | 27.830 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 201 | VAL | 0 | 0.014 | 0.015 | 26.387 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 202 | ILE | 0 | 0.038 | 0.025 | 28.303 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 203 | GLU | -1 | -0.820 | -0.874 | 30.825 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 204 | ILE | 0 | -0.008 | -0.004 | 24.290 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 205 | ILE | 0 | 0.034 | 0.016 | 26.504 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 206 | SER | 0 | -0.003 | -0.005 | 28.136 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 207 | LYS | 1 | 0.915 | 0.975 | 24.741 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 208 | ASN | 0 | -0.043 | -0.039 | 23.471 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 209 | THR | 0 | -0.016 | -0.015 | 27.005 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 210 | GLU | -1 | -0.850 | -0.882 | 29.443 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 211 | LYS | 1 | 0.823 | 0.903 | 31.729 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 212 | ASP | -1 | -0.874 | -0.927 | 34.867 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 213 | THR | 0 | 0.020 | -0.003 | 34.487 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 214 | ASN | 0 | -0.015 | -0.003 | 36.307 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 215 | VAL | 0 | 0.055 | 0.026 | 36.299 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 216 | ILE | 0 | -0.013 | -0.005 | 31.580 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 217 | SER | 0 | 0.009 | -0.012 | 34.121 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 218 | ASN | 0 | -0.078 | -0.039 | 36.037 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 219 | VAL | 0 | -0.001 | 0.002 | 32.787 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 220 | LEU | 0 | 0.014 | 0.018 | 29.553 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 221 | GLU | -1 | -0.850 | -0.904 | 33.445 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 222 | ARG | 1 | 0.796 | 0.886 | 34.868 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 223 | ASP | -1 | -0.791 | -0.870 | 30.174 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 224 | LYS | 1 | 0.796 | 0.888 | 30.402 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 225 | TYR | 0 | -0.003 | -0.028 | 26.719 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 226 | PHE | 0 | 0.003 | 0.003 | 26.623 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 227 | ASN | 0 | 0.042 | 0.021 | 26.077 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 228 | ALA | 0 | 0.053 | 0.013 | 23.951 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 229 | ASP | -1 | -0.883 | -0.945 | 25.355 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 230 | GLU | -1 | -0.825 | -0.905 | 28.852 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 231 | ALA | 0 | -0.026 | -0.007 | 24.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 232 | VAL | 0 | -0.005 | 0.002 | 26.106 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 233 | ASP | -1 | -0.937 | -0.954 | 28.018 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 234 | PHE | 0 | 0.014 | -0.013 | 29.382 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 235 | LYS | 1 | 0.870 | 0.931 | 28.216 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 236 | LEU | 0 | -0.018 | -0.009 | 24.435 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 237 | ILE | 0 | -0.052 | -0.030 | 20.462 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 238 | ASP | -1 | -0.788 | -0.863 | 23.436 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 239 | HIS | 0 | -0.017 | -0.007 | 23.199 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 240 | ILE | 0 | 0.006 | -0.001 | 22.866 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 241 | LEU | 0 | -0.064 | -0.027 | 17.439 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 242 | GLU | -1 | -0.923 | -0.966 | 21.820 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 243 | LYS | 1 | 0.935 | 0.973 | 21.399 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |