![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2L25R
Calculation Name: 3HD5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3HD5
Chain ID: A
UniProt ID: Q7W2Q0
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1798146.439469 |
---|---|
FMO2-HF: Nuclear repulsion | 1727375.484509 |
FMO2-HF: Total energy | -70770.95496 |
FMO2-MP2: Total energy | -70976.554352 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039680/ligand_interaction/ligand_F039680.png)
Ligand Interaction
![ligand interaction](./Kdata/F039680/ligand_interaction/ligand_interaction_F039680.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:28:GLN)
Summations of interaction energy for
fragment #1(A:28:GLN)
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. |
-4.921 | -0.067 | 0.641 | -2.238 | -3.255 | 0.01 |
Interaction energy analysis for fragmet #1(A:28:GLN)
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 | 30 | ALA | 0 | -0.017 | -0.003 | 2.731 | -5.384 | -2.088 | 0.605 | -1.720 | -2.181 | 0.012 |
4 | A | 31 | GLN | 0 | 0.030 | 0.002 | 4.418 | 1.211 | 1.395 | -0.001 | -0.019 | -0.163 | 0.000 |
5 | A | 32 | GLN | 0 | -0.003 | 0.007 | 5.001 | 0.562 | 0.672 | -0.001 | -0.002 | -0.107 | 0.000 |
6 | A | 33 | TYR | 0 | -0.080 | -0.034 | 8.009 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 34 | VAL | 0 | 0.023 | 0.024 | 11.700 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 35 | ASN | 0 | -0.001 | -0.019 | 14.559 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 36 | ILE | 0 | -0.008 | 0.015 | 17.838 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 37 | ASN | 0 | -0.085 | -0.021 | 21.036 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 38 | PRO | 0 | 0.033 | -0.014 | 24.139 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 39 | PRO | 0 | 0.005 | 0.006 | 24.482 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 40 | MET | 0 | -0.019 | -0.004 | 24.661 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 41 | PRO | 0 | -0.034 | -0.014 | 26.917 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 42 | SER | 0 | -0.012 | -0.029 | 28.373 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 43 | ASP | -1 | -0.881 | -0.918 | 29.609 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 44 | THR | 0 | -0.038 | -0.037 | 31.033 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 45 | PRO | 0 | 0.011 | -0.005 | 32.010 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 46 | GLY | 0 | -0.025 | -0.017 | 32.820 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 47 | LYS | 1 | 0.855 | 0.932 | 29.248 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 48 | ILE | 0 | 0.007 | 0.019 | 23.037 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 49 | GLU | -1 | -0.721 | -0.845 | 25.718 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 50 | VAL | 0 | -0.010 | -0.001 | 20.222 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 51 | LEU | 0 | -0.026 | -0.016 | 22.350 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 52 | GLU | -1 | -0.793 | -0.902 | 20.826 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 53 | PHE | 0 | -0.012 | -0.013 | 21.353 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 54 | PHE | 0 | 0.039 | -0.013 | 21.833 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 55 | ALA | 0 | 0.058 | 0.014 | 24.102 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 56 | TYR | 0 | 0.020 | -0.016 | 26.079 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 57 | THR | 0 | -0.003 | -0.005 | 28.428 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 58 | CYS | 0 | -0.056 | 0.006 | 21.675 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 59 | PRO | 0 | 0.036 | 0.009 | 22.368 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 60 | HIS | 0 | 0.056 | 0.019 | 18.184 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 61 | CYS | 0 | -0.052 | -0.015 | 20.215 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 62 | ALA | 0 | 0.021 | 0.009 | 22.108 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 63 | ALA | 0 | -0.044 | -0.025 | 20.428 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 64 | ILE | 0 | -0.004 | 0.003 | 16.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 65 | GLU | -1 | -0.758 | -0.845 | 20.352 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 66 | PRO | 0 | 0.008 | 0.003 | 23.496 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 67 | MET | 0 | -0.025 | -0.014 | 17.228 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 68 | VAL | 0 | -0.015 | -0.005 | 19.748 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 69 | GLU | -1 | -0.918 | -0.970 | 21.816 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 70 | ASP | -1 | -0.905 | -0.948 | 23.303 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 71 | TRP | 0 | 0.001 | 0.002 | 18.687 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 72 | ALA | 0 | -0.006 | -0.016 | 22.237 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 73 | LYS | 1 | 0.775 | 0.890 | 24.938 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 74 | THR | 0 | -0.067 | -0.032 | 23.647 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 75 | ALA | 0 | 0.003 | 0.029 | 23.207 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 76 | PRO | 0 | 0.021 | -0.003 | 22.318 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 77 | GLN | 0 | 0.049 | 0.025 | 25.254 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 78 | ASP | -1 | -0.949 | -0.960 | 26.154 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 79 | VAL | 0 | -0.023 | -0.015 | 22.923 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 80 | VAL | 0 | -0.021 | 0.000 | 26.225 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 81 | LEU | 0 | 0.014 | 0.007 | 22.645 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 82 | LYS | 1 | 0.822 | 0.905 | 25.554 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 83 | GLN | 0 | -0.066 | -0.037 | 24.830 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 84 | VAL | 0 | -0.037 | -0.027 | 25.907 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 85 | PRO | 0 | -0.014 | 0.025 | 26.381 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 86 | ILE | 0 | 0.017 | 0.011 | 24.309 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 87 | ALA | 0 | -0.017 | -0.034 | 27.714 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 88 | PHE | 0 | 0.025 | 0.001 | 22.474 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 89 | ASN | 0 | 0.008 | -0.002 | 28.420 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 90 | ALA | 0 | 0.062 | 0.017 | 31.970 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 91 | GLY | 0 | 0.024 | 0.018 | 34.982 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 92 | MET | 0 | -0.016 | 0.026 | 26.759 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 93 | LYS | 1 | 0.973 | 0.994 | 32.522 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 94 | PRO | 0 | -0.021 | -0.007 | 34.732 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 95 | LEU | 0 | 0.013 | 0.001 | 31.704 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 96 | GLN | 0 | -0.016 | -0.021 | 30.613 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 97 | GLN | 0 | -0.016 | -0.023 | 33.137 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 98 | LEU | 0 | -0.005 | 0.014 | 34.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 99 | TYR | 0 | 0.019 | 0.023 | 30.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 100 | TYR | 0 | 0.050 | -0.003 | 31.344 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 101 | THR | 0 | -0.006 | -0.014 | 36.251 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 102 | LEU | 0 | -0.017 | -0.012 | 35.282 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 103 | GLN | 0 | 0.008 | 0.008 | 33.095 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 104 | ALA | 0 | -0.001 | 0.010 | 37.603 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 105 | LEU | 0 | -0.133 | -0.070 | 40.909 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 106 | GLU | -1 | -0.936 | -0.957 | 40.251 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 107 | ARG | 1 | 0.764 | 0.844 | 39.632 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 108 | PRO | 0 | 0.047 | 0.031 | 34.827 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 109 | ASP | -1 | -0.779 | -0.871 | 34.487 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 110 | LEU | 0 | -0.036 | -0.035 | 35.484 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 111 | HIS | 0 | 0.023 | 0.019 | 28.080 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 112 | PRO | 0 | 0.066 | 0.035 | 29.652 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 113 | LYS | 1 | 0.918 | 0.960 | 30.845 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 114 | VAL | 0 | -0.007 | 0.010 | 32.154 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 115 | PHE | 0 | -0.002 | 0.009 | 26.113 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 116 | THR | 0 | 0.011 | 0.005 | 29.865 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 117 | ALA | 0 | 0.024 | 0.013 | 31.548 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 118 | ILE | 0 | -0.027 | -0.008 | 30.591 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 119 | HIS | 0 | -0.043 | -0.035 | 26.943 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 120 | THR | 0 | -0.022 | -0.009 | 30.032 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 121 | GLU | -1 | -0.845 | -0.906 | 31.941 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 122 | ARG | 1 | 0.834 | 0.927 | 29.110 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 123 | LYS | 1 | 0.850 | 0.919 | 34.867 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 124 | ARG | 1 | 0.937 | 0.954 | 35.617 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 125 | LEU | 0 | 0.003 | 0.014 | 35.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 126 | PHE | 0 | 0.013 | -0.017 | 32.793 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 127 | ASP | -1 | -0.842 | -0.907 | 36.650 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 128 | LYS | 1 | 0.841 | 0.904 | 39.952 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 129 | LYS | 1 | 0.855 | 0.939 | 42.136 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 130 | ALA | 0 | 0.004 | -0.006 | 40.505 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 131 | MET | 0 | -0.049 | -0.015 | 36.276 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 132 | GLY | 0 | 0.065 | 0.027 | 40.572 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 133 | GLU | -1 | -0.869 | -0.915 | 43.988 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 134 | TRP | 0 | 0.007 | 0.006 | 36.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 135 | ALA | 0 | 0.043 | 0.033 | 41.675 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 136 | ALA | 0 | 0.026 | 0.003 | 42.541 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 137 | SER | 0 | -0.127 | -0.072 | 42.803 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 138 | GLN | 0 | -0.043 | -0.020 | 39.947 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 139 | GLY | 0 | 0.021 | 0.016 | 43.303 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 140 | VAL | 0 | -0.060 | -0.018 | 42.454 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 141 | ASP | -1 | -0.820 | -0.914 | 45.884 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 142 | ARG | 1 | 0.865 | 0.909 | 47.176 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 143 | ALA | 0 | 0.031 | 0.025 | 48.434 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 144 | LYS | 1 | 0.944 | 0.966 | 46.475 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 145 | PHE | 0 | 0.003 | -0.002 | 40.375 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 146 | ASP | -1 | -0.825 | -0.925 | 44.942 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 147 | SER | 0 | -0.032 | 0.010 | 46.790 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 148 | VAL | 0 | 0.039 | -0.001 | 42.560 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 149 | PHE | 0 | 0.020 | 0.025 | 38.882 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 150 | ASP | -1 | -0.858 | -0.917 | 42.158 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 151 | SER | 0 | -0.053 | -0.029 | 43.341 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 152 | PHE | 0 | 0.058 | 0.009 | 43.346 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 153 | SER | 0 | 0.000 | 0.015 | 40.824 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 154 | VAL | 0 | 0.031 | 0.025 | 38.368 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 155 | GLN | 0 | -0.033 | -0.021 | 38.375 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 156 | THR | 0 | -0.027 | -0.030 | 38.784 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 157 | GLN | 0 | 0.015 | -0.002 | 35.472 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 158 | VAL | 0 | 0.008 | 0.010 | 34.280 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 159 | GLN | 0 | -0.029 | -0.011 | 33.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 160 | ARG | 1 | 0.854 | 0.903 | 32.407 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 161 | ALA | 0 | 0.024 | 0.016 | 30.175 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 162 | SER | 0 | 0.031 | 0.003 | 29.118 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 163 | GLN | 0 | 0.000 | 0.020 | 29.493 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 164 | LEU | 0 | -0.030 | -0.020 | 27.390 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 165 | ALA | 0 | 0.004 | -0.004 | 25.077 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 166 | GLU | -1 | -0.932 | -0.973 | 24.811 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 167 | ALA | 0 | -0.046 | -0.011 | 25.975 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 168 | ALA | 0 | -0.043 | -0.031 | 21.869 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 169 | HIS | 0 | -0.039 | -0.013 | 21.198 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 170 | ILE | 0 | -0.056 | -0.019 | 20.069 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 171 | ASP | -1 | -0.891 | -0.946 | 18.091 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 172 | GLY | 0 | -0.012 | -0.013 | 18.771 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 173 | THR | 0 | -0.092 | 0.006 | 19.438 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 174 | PRO | 0 | 0.052 | -0.031 | 17.011 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 175 | ALA | 0 | -0.004 | -0.012 | 17.038 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 176 | PHE | 0 | -0.001 | 0.003 | 15.843 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 177 | ALA | 0 | 0.036 | 0.032 | 17.632 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 178 | VAL | 0 | -0.012 | -0.019 | 17.292 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 179 | GLY | 0 | 0.040 | 0.009 | 20.137 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 180 | GLY | 0 | -0.026 | -0.007 | 22.861 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 181 | ARG | 1 | 0.917 | 0.970 | 20.380 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 182 | TYR | 0 | 0.006 | 0.003 | 15.892 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 183 | MET | 0 | 0.066 | 0.053 | 16.250 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 184 | THR | 0 | 0.006 | -0.020 | 11.271 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 185 | SER | 0 | 0.067 | 0.028 | 12.192 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 186 | PRO | 0 | 0.065 | 0.026 | 11.199 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 187 | VAL | 0 | 0.027 | 0.006 | 9.680 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 188 | LEU | 0 | 0.007 | 0.017 | 8.873 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 189 | ALA | 0 | -0.023 | -0.004 | 7.101 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 190 | GLY | 0 | 0.024 | 0.021 | 5.049 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 191 | ASN | 0 | -0.023 | -0.018 | 6.011 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 192 | ASP | -1 | -0.881 | -0.955 | 9.203 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 193 | TYR | 0 | -0.049 | -0.031 | 3.256 | -1.013 | 0.251 | 0.038 | -0.497 | -0.804 | -0.002 |
167 | A | 194 | ALA | 0 | -0.061 | -0.027 | 7.927 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 195 | GLY | 0 | 0.040 | 0.021 | 11.086 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 196 | ALA | 0 | 0.056 | 0.022 | 13.242 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 197 | LEU | 0 | 0.039 | 0.018 | 7.499 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 198 | LYS | 1 | 0.906 | 0.972 | 10.885 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 199 | VAL | 0 | -0.004 | -0.015 | 11.785 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 200 | VAL | 0 | -0.008 | -0.003 | 12.928 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 201 | ASP | -1 | -0.892 | -0.940 | 9.761 | -2.249 | -2.249 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 202 | GLN | 0 | -0.072 | -0.050 | 13.365 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 203 | LEU | 0 | 0.000 | 0.000 | 16.528 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 204 | ILE | 0 | -0.024 | 0.001 | 13.962 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 205 | VAL | 0 | -0.062 | -0.030 | 16.302 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 206 | GLN | 0 | 0.047 | 0.026 | 18.908 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 207 | SER | 0 | -0.071 | -0.036 | 20.732 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 208 | ARG | 1 | 0.900 | 0.962 | 16.499 | 0.982 | 0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 209 | GLU | -1 | -1.009 | -0.997 | 22.861 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |