![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 85Y4Y
Calculation Name: 3EVZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3EVZ
Chain ID: A
UniProt ID: Q8U2I7
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 198 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2339223.16497 |
---|---|
FMO2-HF: Nuclear repulsion | 2261831.472734 |
FMO2-HF: Total energy | -77391.692236 |
FMO2-MP2: Total energy | -77621.683379 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030021/ligand_interaction/ligand_F030021.png)
Ligand Interaction
![ligand interaction](./Kdata/F030021/ligand_interaction/ligand_interaction_F030021.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:34:PHE)
Summations of interaction energy for
fragment #1(A:34: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. |
-25.115 | -16.044 | 5.133 | -4.969 | -9.235 | 0.045 |
Interaction energy analysis for fragmet #1(A:34: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 | 36 | ASN | 0 | 0.040 | 0.033 | 2.596 | -7.079 | -2.091 | 4.172 | -3.516 | -5.643 | 0.035 |
4 | A | 37 | ARG | 1 | 0.860 | 0.913 | 2.660 | -8.534 | -5.804 | 0.866 | -1.143 | -2.453 | 0.009 |
5 | A | 38 | GLN | 0 | 0.061 | 0.038 | 4.262 | -0.992 | -0.404 | 0.003 | -0.120 | -0.472 | 0.000 |
6 | A | 39 | ALA | 0 | 0.045 | 0.036 | 6.383 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 40 | ARG | 1 | 0.923 | 0.949 | 2.808 | -3.584 | -2.912 | 0.093 | -0.184 | -0.581 | 0.001 |
8 | A | 41 | ILE | 0 | -0.017 | -0.005 | 7.219 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 42 | LEU | 0 | 0.023 | 0.015 | 9.839 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 43 | TYR | 0 | -0.021 | -0.004 | 11.931 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 44 | ASN | 0 | 0.015 | -0.034 | 11.380 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 45 | LYS | 1 | 0.908 | 0.987 | 13.982 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 46 | ALA | 0 | 0.016 | 0.010 | 15.739 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 47 | ILE | 0 | -0.014 | -0.003 | 17.297 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 48 | ALA | 0 | -0.019 | -0.020 | 18.221 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 49 | LYS | 1 | 0.988 | 0.998 | 19.948 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 50 | ALA | 0 | -0.026 | -0.005 | 21.768 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 51 | LEU | 0 | -0.019 | -0.013 | 22.019 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 52 | PHE | 0 | 0.004 | 0.000 | 21.544 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 53 | GLY | 0 | 0.040 | 0.031 | 25.037 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 54 | LEU | 0 | -0.054 | -0.031 | 21.950 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 55 | ASP | -1 | -0.901 | -0.954 | 19.515 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 56 | ILE | 0 | -0.020 | -0.008 | 16.062 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 57 | GLU | -1 | -0.798 | -0.857 | 14.994 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 58 | TYR | 0 | -0.045 | -0.038 | 10.866 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 59 | HIS | 0 | 0.069 | 0.029 | 11.449 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 60 | PRO | 0 | 0.026 | 0.007 | 6.692 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 61 | LYS | 1 | 0.838 | 0.902 | 4.787 | -3.019 | -2.926 | -0.001 | -0.006 | -0.086 | 0.000 |
29 | A | 62 | GLY | 0 | 0.091 | 0.070 | 8.801 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 63 | LEU | 0 | -0.012 | -0.002 | 9.241 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 64 | VAL | 0 | -0.014 | -0.010 | 7.098 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 65 | THR | 0 | 0.020 | 0.008 | 10.272 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 66 | THR | 0 | 0.020 | 0.014 | 12.844 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 67 | PRO | 0 | 0.028 | 0.015 | 15.269 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 68 | ILE | 0 | 0.062 | 0.035 | 18.750 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 69 | SER | 0 | -0.014 | -0.010 | 18.433 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 70 | ARG | 1 | 0.971 | 0.980 | 15.644 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 71 | TYR | 0 | 0.078 | 0.045 | 21.443 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 72 | ILE | 0 | -0.011 | -0.015 | 23.651 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 73 | PHE | 0 | -0.029 | -0.025 | 23.630 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 74 | LEU | 0 | 0.038 | 0.032 | 25.415 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 75 | LYS | 1 | 0.874 | 0.956 | 27.644 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 76 | THR | 0 | -0.041 | -0.001 | 28.501 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 77 | PHE | 0 | -0.040 | -0.033 | 27.570 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 78 | LEU | 0 | -0.024 | 0.012 | 29.915 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 79 | ARG | 1 | 0.756 | 0.844 | 33.045 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 80 | GLY | 0 | 0.027 | 0.021 | 35.837 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 81 | GLY | 0 | -0.018 | -0.003 | 36.773 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 82 | GLU | -1 | -0.826 | -0.911 | 35.109 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 83 | VAL | 0 | 0.028 | 0.021 | 36.006 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 84 | ALA | 0 | -0.020 | -0.027 | 31.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 85 | LEU | 0 | 0.004 | 0.013 | 30.274 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 86 | GLU | -1 | -0.824 | -0.949 | 23.016 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 87 | ILE | 0 | -0.015 | -0.020 | 25.450 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 88 | GLY | 0 | -0.002 | 0.014 | 22.533 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 89 | THR | 0 | -0.027 | -0.014 | 21.212 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 90 | GLY | 0 | -0.015 | -0.002 | 17.872 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 91 | HIS | 0 | -0.039 | -0.029 | 12.440 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 92 | THR | 0 | -0.065 | -0.024 | 15.391 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 93 | ALA | 0 | 0.102 | 0.054 | 17.440 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 94 | MET | 0 | -0.008 | -0.011 | 17.790 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 95 | MET | 0 | -0.066 | -0.030 | 20.893 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 96 | ALA | 0 | 0.091 | 0.057 | 23.565 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 97 | LEU | 0 | 0.036 | 0.021 | 22.085 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 98 | MET | 0 | -0.093 | -0.043 | 22.105 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 99 | ALA | 0 | 0.029 | 0.000 | 26.325 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 100 | GLU | -1 | -0.780 | -0.858 | 28.972 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 101 | LYS | 1 | 0.852 | 0.934 | 26.966 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 102 | PHE | 0 | -0.071 | -0.043 | 26.696 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 103 | PHE | 0 | -0.017 | -0.016 | 28.379 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 104 | ASN | 0 | 0.039 | 0.030 | 33.214 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 105 | CYS | 0 | -0.034 | 0.018 | 32.349 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 106 | LYS | 1 | 0.995 | 0.996 | 33.795 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 107 | VAL | 0 | -0.012 | -0.009 | 28.546 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 108 | THR | 0 | -0.008 | 0.002 | 30.985 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 109 | ALA | 0 | -0.005 | 0.009 | 25.641 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 110 | THR | 0 | 0.068 | 0.038 | 26.468 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 111 | GLU | -1 | -0.855 | -0.922 | 20.354 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 112 | VAL | 0 | 0.017 | 0.010 | 21.272 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 113 | ASP | -1 | -0.838 | -0.899 | 17.723 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 114 | GLU | -1 | -0.789 | -0.899 | 20.394 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 115 | GLU | -1 | -0.856 | -0.902 | 14.641 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 116 | PHE | 0 | -0.107 | -0.082 | 13.074 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 117 | PHE | 0 | 0.044 | 0.007 | 17.765 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 118 | GLU | -1 | -0.746 | -0.835 | 19.322 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 119 | TYR | 0 | -0.015 | -0.015 | 12.985 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 120 | ALA | 0 | 0.004 | 0.020 | 18.545 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 121 | ARG | 1 | 0.813 | 0.871 | 21.063 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 122 | ARG | 1 | 0.854 | 0.899 | 16.249 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 123 | ASN | 0 | -0.058 | -0.031 | 17.265 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 124 | ILE | 0 | 0.018 | 0.013 | 21.574 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 125 | GLU | -1 | -0.842 | -0.910 | 24.888 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 126 | ARG | 1 | 0.777 | 0.856 | 18.874 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 127 | ASN | 0 | -0.118 | -0.082 | 22.207 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 128 | ASN | 0 | -0.046 | -0.012 | 26.277 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 129 | SER | 0 | -0.046 | -0.039 | 27.703 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 130 | ASN | 0 | -0.027 | -0.020 | 29.682 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 131 | VAL | 0 | -0.054 | -0.015 | 26.628 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 132 | ARG | 1 | 0.969 | 0.987 | 30.031 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 133 | LEU | 0 | -0.009 | -0.004 | 23.927 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 134 | VAL | 0 | -0.046 | -0.025 | 28.093 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 135 | LYS | 1 | 0.842 | 0.902 | 24.171 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 136 | SER | 0 | -0.005 | -0.004 | 26.252 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 137 | ASN | 0 | -0.013 | -0.020 | 26.598 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 138 | GLY | 0 | 0.019 | -0.003 | 26.498 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 139 | GLY | 0 | -0.002 | 0.021 | 27.583 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 140 | ILE | 0 | -0.046 | -0.021 | 27.919 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 141 | ILE | 0 | -0.007 | -0.031 | 29.480 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 142 | LYS | 1 | 0.842 | 0.912 | 32.531 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 143 | GLY | 0 | 0.018 | 0.009 | 34.145 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 144 | VAL | 0 | -0.113 | -0.036 | 29.495 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 145 | VAL | 0 | -0.032 | -0.029 | 31.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 146 | GLU | -1 | -0.912 | -0.955 | 34.514 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 147 | GLY | 0 | -0.012 | -0.001 | 37.754 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 148 | THR | 0 | -0.045 | -0.038 | 39.071 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 149 | PHE | 0 | -0.031 | -0.022 | 34.856 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 150 | ASP | -1 | -0.783 | -0.868 | 37.311 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 151 | VAL | 0 | -0.073 | -0.046 | 31.725 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 152 | ILE | 0 | 0.045 | 0.050 | 30.556 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 153 | PHE | 0 | -0.014 | -0.015 | 25.487 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 154 | SER | 0 | 0.015 | -0.003 | 24.165 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 155 | ALA | 0 | -0.036 | -0.016 | 19.629 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 156 | PRO | 0 | 0.017 | 0.026 | 20.143 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 157 | PRO | 0 | 0.057 | 0.014 | 18.223 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 158 | TYR | 0 | -0.022 | -0.023 | 15.473 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 159 | TYR | 0 | 0.033 | 0.030 | 13.471 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 175 | GLY | 0 | 0.091 | 0.050 | 24.076 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 176 | GLY | 0 | -0.005 | -0.007 | 25.050 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 177 | LYS | 1 | 0.884 | 0.930 | 26.573 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 178 | TYR | 0 | -0.045 | -0.040 | 25.562 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 179 | GLY | 0 | 0.030 | 0.030 | 23.146 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 180 | GLU | -1 | -0.855 | -0.951 | 24.065 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 181 | GLU | -1 | -0.832 | -0.900 | 26.817 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 182 | PHE | 0 | 0.071 | 0.027 | 24.807 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 183 | SER | 0 | 0.009 | -0.001 | 25.678 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 184 | VAL | 0 | -0.003 | -0.004 | 27.791 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 185 | LYS | 1 | 0.878 | 0.936 | 28.501 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 186 | LEU | 0 | 0.017 | 0.016 | 27.497 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 187 | LEU | 0 | -0.030 | -0.020 | 30.868 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 188 | GLU | -1 | -0.851 | -0.921 | 33.304 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 189 | GLU | -1 | -0.834 | -0.898 | 33.126 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 190 | ALA | 0 | -0.001 | -0.012 | 33.350 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 191 | PHE | 0 | 0.052 | 0.038 | 35.375 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 192 | ASP | -1 | -0.815 | -0.893 | 38.759 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 193 | HIS | 0 | -0.046 | -0.026 | 36.842 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 194 | LEU | 0 | -0.040 | -0.001 | 35.653 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 195 | ASN | 0 | 0.034 | 0.019 | 39.410 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 196 | PRO | 0 | 0.040 | 0.011 | 41.714 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 197 | GLY | 0 | -0.056 | -0.033 | 42.414 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 198 | GLY | 0 | -0.008 | 0.010 | 38.843 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 199 | LYS | 1 | 0.821 | 0.896 | 33.897 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 200 | VAL | 0 | 0.085 | 0.040 | 30.432 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 201 | ALA | 0 | -0.025 | -0.003 | 29.075 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 202 | LEU | 0 | 0.021 | -0.004 | 25.917 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 203 | TYR | 0 | -0.053 | -0.025 | 17.947 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 204 | LEU | 0 | 0.023 | -0.009 | 21.773 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 205 | PRO | 0 | -0.087 | -0.040 | 18.525 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 206 | ASP | -1 | -0.750 | -0.864 | 20.281 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 207 | LYS | 1 | 0.919 | 0.964 | 17.428 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 208 | GLU | -1 | -0.748 | -0.853 | 23.176 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 209 | LYS | 1 | 0.919 | 0.925 | 26.776 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 210 | LEU | 0 | -0.006 | 0.002 | 22.769 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 211 | LEU | 0 | -0.024 | -0.013 | 24.979 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 212 | ASN | 0 | -0.018 | -0.020 | 27.989 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 213 | VAL | 0 | 0.030 | 0.024 | 30.019 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 214 | ILE | 0 | 0.000 | 0.010 | 26.418 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 215 | LYS | 1 | 0.850 | 0.923 | 30.664 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 216 | GLU | -1 | -0.855 | -0.925 | 33.393 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 217 | ARG | 1 | 0.839 | 0.910 | 33.584 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 218 | GLY | 0 | 0.038 | 0.018 | 34.621 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 219 | ILE | 0 | 0.003 | -0.005 | 35.779 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 220 | LYS | 1 | 0.826 | 0.909 | 38.749 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 221 | LEU | 0 | 0.003 | 0.016 | 35.888 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 222 | GLY | 0 | 0.015 | 0.023 | 39.912 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 223 | TYR | 0 | -0.102 | -0.055 | 36.262 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 224 | SER | 0 | 0.026 | 0.022 | 39.481 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 225 | VAL | 0 | -0.021 | -0.028 | 33.439 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 226 | LYS | 1 | 0.932 | 0.987 | 34.531 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 227 | ASP | -1 | -0.784 | -0.878 | 29.233 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 228 | ILE | 0 | 0.018 | 0.023 | 29.014 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 229 | LYS | 1 | 0.862 | 0.928 | 24.523 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 230 | PHE | 0 | 0.010 | -0.011 | 22.752 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 231 | LYS | 1 | 0.895 | 0.940 | 18.376 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 232 | VAL | 0 | -0.017 | 0.005 | 20.189 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 233 | GLY | 0 | 0.085 | 0.019 | 16.854 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 234 | THR | 0 | 0.033 | 0.034 | 11.632 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 235 | ARG | 1 | 0.846 | 0.898 | 14.988 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 236 | TRP | 0 | -0.029 | 0.000 | 18.209 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 237 | ARG | 1 | 0.847 | 0.934 | 15.811 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 238 | HIS | 0 | 0.039 | 0.010 | 21.679 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 239 | SER | 0 | -0.009 | -0.009 | 24.630 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 240 | LEU | 0 | -0.019 | 0.008 | 27.136 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 241 | ILE | 0 | -0.004 | -0.009 | 29.600 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 242 | PHE | 0 | 0.039 | 0.013 | 30.658 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 243 | PHE | 0 | -0.026 | -0.034 | 34.976 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 244 | LYS | 1 | 0.877 | 0.939 | 38.334 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 245 | GLY | 0 | -0.022 | -0.001 | 40.602 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 246 | ILE | 0 | 0.072 | 0.038 | 43.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |