![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7MGZK
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 | 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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1797420.627568 |
---|---|
FMO2-HF: Nuclear repulsion | 1726650.519675 |
FMO2-HF: Total energy | -70770.107893 |
FMO2-MP2: Total energy | -70975.78518 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039681/ligand_interaction/ligand_F039681.png)
Ligand Interaction
![ligand interaction](./Kdata/F039681/ligand_interaction/ligand_interaction_F039681.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. |
-4.16 | 0.94 | 0.718 | -2.358 | -3.46 | 0.011 |
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 | -0.007 | 0.002 | 2.729 | -6.302 | -2.918 | 0.640 | -1.815 | -2.210 | 0.013 |
4 | A | 31 | GLN | 0 | 0.035 | 0.004 | 4.506 | 1.045 | 1.216 | -0.001 | -0.019 | -0.151 | 0.000 |
5 | A | 32 | GLN | 0 | -0.029 | -0.002 | 4.500 | 2.140 | 2.327 | 0.000 | -0.011 | -0.174 | 0.000 |
6 | A | 33 | TYR | 0 | -0.072 | -0.031 | 8.009 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 34 | VAL | 0 | 0.020 | 0.028 | 11.700 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 35 | ASN | 0 | 0.010 | -0.019 | 14.559 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 36 | ILE | 0 | -0.018 | 0.012 | 17.838 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 37 | ASN | 0 | -0.068 | -0.018 | 21.036 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 38 | PRO | 0 | 0.007 | -0.022 | 24.139 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 39 | PRO | 0 | 0.005 | 0.010 | 24.556 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 40 | MET | 0 | -0.012 | -0.007 | 24.705 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 41 | PRO | 0 | -0.042 | -0.019 | 26.865 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 42 | SER | 0 | 0.009 | -0.010 | 28.264 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 43 | ASP | -1 | -0.859 | -0.911 | 29.561 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 44 | THR | 0 | -0.070 | -0.028 | 30.963 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 45 | PRO | 0 | 0.018 | -0.003 | 31.969 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 46 | GLY | 0 | -0.018 | -0.017 | 32.774 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 47 | LYS | 1 | 0.880 | 0.957 | 29.245 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 48 | ILE | 0 | 0.015 | 0.019 | 22.952 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 49 | GLU | -1 | -0.819 | -0.933 | 25.683 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 50 | VAL | 0 | 0.006 | 0.007 | 20.323 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 51 | LEU | 0 | -0.033 | -0.021 | 22.382 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 52 | GLU | -1 | -0.811 | -0.912 | 20.565 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 53 | PHE | 0 | -0.010 | -0.012 | 21.344 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 54 | PHE | 0 | 0.048 | -0.005 | 21.878 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 55 | ALA | 0 | 0.052 | 0.008 | 24.146 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 56 | TYR | 0 | 0.010 | -0.033 | 26.121 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 57 | THR | 0 | -0.004 | -0.004 | 28.465 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 58 | CYS | 0 | -0.072 | 0.023 | 22.006 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 59 | PRO | 0 | 0.043 | 0.007 | 22.357 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 60 | HIS | 0 | 0.065 | 0.013 | 18.213 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 61 | CYS | 0 | -0.029 | 0.002 | 20.246 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 62 | ALA | 0 | 0.027 | 0.015 | 22.139 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 63 | ALA | 0 | -0.039 | -0.025 | 20.425 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 64 | ILE | 0 | -0.013 | -0.002 | 16.526 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 65 | GLU | -1 | -0.789 | -0.881 | 20.363 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 66 | PRO | 0 | -0.004 | -0.003 | 23.365 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 67 | MET | 0 | -0.015 | -0.009 | 17.349 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 68 | VAL | 0 | -0.018 | -0.003 | 19.992 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 69 | GLU | -1 | -0.920 | -0.977 | 21.818 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 70 | ASP | -1 | -0.994 | -0.998 | 23.200 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 71 | TRP | 0 | 0.001 | 0.003 | 18.665 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 72 | ALA | 0 | -0.005 | -0.018 | 22.222 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 73 | LYS | 1 | 0.878 | 0.951 | 24.932 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 74 | THR | 0 | -0.063 | -0.027 | 23.568 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 75 | ALA | 0 | 0.006 | 0.026 | 23.203 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 76 | PRO | 0 | -0.001 | -0.011 | 22.174 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 77 | GLN | 0 | 0.060 | 0.024 | 25.237 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 78 | ASP | -1 | -0.948 | -0.967 | 26.347 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 79 | VAL | 0 | -0.030 | -0.013 | 23.021 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 80 | VAL | 0 | -0.031 | -0.003 | 26.198 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 81 | LEU | 0 | 0.018 | 0.004 | 22.833 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 82 | LYS | 1 | 0.878 | 0.951 | 25.583 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 83 | GLN | 0 | -0.052 | -0.023 | 24.770 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 84 | VAL | 0 | -0.035 | -0.024 | 25.946 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 85 | PRO | 0 | -0.019 | 0.026 | 26.428 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 86 | ILE | 0 | 0.035 | 0.018 | 24.492 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 87 | ALA | 0 | -0.017 | -0.032 | 27.771 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 88 | PHE | 0 | 0.021 | 0.004 | 22.604 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 89 | ASN | 0 | 0.006 | -0.003 | 28.491 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 90 | ALA | 0 | 0.058 | 0.014 | 32.041 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 91 | GLY | 0 | 0.021 | 0.016 | 35.036 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 92 | MET | 0 | -0.015 | 0.022 | 26.817 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 93 | LYS | 1 | 0.976 | 0.997 | 32.574 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 94 | PRO | 0 | -0.013 | -0.006 | 34.792 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 95 | LEU | 0 | 0.013 | 0.000 | 31.732 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 96 | GLN | 0 | -0.028 | -0.029 | 30.685 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 97 | GLN | 0 | -0.022 | -0.024 | 33.187 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 98 | LEU | 0 | -0.006 | -0.002 | 34.665 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 99 | TYR | 0 | 0.021 | 0.023 | 30.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 100 | TYR | 0 | 0.046 | -0.003 | 31.633 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 101 | THR | 0 | 0.008 | 0.010 | 36.289 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 102 | LEU | 0 | -0.024 | -0.015 | 35.200 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 103 | GLN | 0 | 0.017 | 0.012 | 33.288 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 104 | ALA | 0 | 0.000 | 0.014 | 37.629 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 105 | LEU | 0 | -0.129 | -0.070 | 40.939 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 106 | GLU | -1 | -0.938 | -0.959 | 40.310 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 107 | ARG | 1 | 0.782 | 0.866 | 39.659 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 108 | PRO | 0 | 0.032 | 0.022 | 34.877 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 109 | ASP | -1 | -0.786 | -0.872 | 34.500 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 110 | LEU | 0 | -0.041 | -0.039 | 35.493 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 111 | HIS | 0 | 0.063 | 0.062 | 28.194 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 112 | PRO | 0 | 0.071 | 0.044 | 29.776 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 113 | LYS | 1 | 0.931 | 0.954 | 30.860 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 114 | VAL | 0 | -0.002 | 0.019 | 32.018 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 115 | PHE | 0 | 0.000 | 0.008 | 26.188 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 116 | THR | 0 | -0.007 | -0.002 | 29.889 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 117 | ALA | 0 | 0.041 | 0.017 | 31.564 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 118 | ILE | 0 | -0.039 | -0.012 | 30.558 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 119 | HIS | 0 | -0.064 | -0.050 | 27.009 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 120 | THR | 0 | -0.037 | -0.016 | 30.055 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 121 | GLU | -1 | -0.924 | -0.957 | 31.957 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 122 | ARG | 1 | 0.860 | 0.944 | 29.309 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 123 | LYS | 1 | 0.927 | 0.968 | 34.895 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 124 | ARG | 1 | 0.946 | 0.960 | 35.651 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 125 | LEU | 0 | 0.007 | 0.014 | 35.693 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 126 | PHE | 0 | 0.013 | -0.012 | 32.827 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 127 | ASP | -1 | -0.839 | -0.916 | 36.698 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 128 | LYS | 1 | 0.865 | 0.927 | 40.002 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 129 | LYS | 1 | 0.903 | 0.974 | 42.182 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 130 | ALA | 0 | 0.028 | 0.013 | 40.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 131 | MET | 0 | -0.049 | -0.013 | 36.488 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 132 | GLY | 0 | 0.054 | 0.021 | 40.603 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 133 | GLU | -1 | -0.970 | -0.992 | 44.024 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 134 | TRP | 0 | 0.019 | 0.012 | 36.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 135 | ALA | 0 | 0.042 | 0.055 | 41.742 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 136 | ALA | 0 | 0.021 | 0.002 | 42.568 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 137 | SER | 0 | -0.159 | -0.110 | 42.867 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 138 | GLN | 0 | -0.017 | -0.014 | 40.049 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 139 | GLY | 0 | 0.010 | 0.009 | 43.319 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 140 | VAL | 0 | -0.060 | -0.017 | 42.505 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 141 | ASP | -1 | -0.817 | -0.906 | 45.906 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 142 | ARG | 1 | 0.914 | 0.958 | 47.167 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 143 | ALA | 0 | 0.048 | 0.032 | 48.469 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 144 | LYS | 1 | 0.926 | 0.955 | 47.017 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 145 | PHE | 0 | 0.012 | -0.002 | 40.476 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 146 | ASP | -1 | -0.859 | -0.957 | 44.981 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 147 | SER | 0 | -0.029 | -0.004 | 46.834 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 148 | VAL | 0 | 0.024 | -0.004 | 42.672 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 149 | PHE | 0 | 0.020 | 0.016 | 39.093 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 150 | ASP | -1 | -0.878 | -0.926 | 42.206 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 151 | SER | 0 | -0.049 | -0.018 | 43.251 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 152 | PHE | 0 | 0.067 | 0.015 | 43.395 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 153 | SER | 0 | 0.003 | 0.025 | 40.960 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 154 | VAL | 0 | 0.027 | 0.026 | 38.389 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 155 | GLN | 0 | 0.001 | -0.004 | 38.425 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 156 | THR | 0 | -0.024 | -0.035 | 38.839 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 157 | GLN | 0 | 0.002 | -0.015 | 35.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 158 | VAL | 0 | 0.006 | 0.012 | 34.331 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 159 | GLN | 0 | -0.059 | -0.031 | 33.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 160 | ARG | 1 | 0.849 | 0.904 | 32.272 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 161 | ALA | 0 | 0.029 | 0.019 | 30.173 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 162 | SER | 0 | 0.038 | 0.006 | 29.176 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 163 | GLN | 0 | -0.004 | 0.019 | 29.559 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 164 | LEU | 0 | -0.038 | -0.023 | 27.424 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 165 | ALA | 0 | 0.008 | -0.005 | 25.134 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 166 | GLU | -1 | -0.952 | -0.984 | 24.879 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 167 | ALA | 0 | -0.029 | -0.001 | 26.047 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 168 | ALA | 0 | -0.049 | -0.027 | 21.850 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 169 | HIS | 0 | -0.029 | -0.011 | 21.267 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 170 | ILE | 0 | -0.044 | -0.014 | 19.946 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 171 | ASP | -1 | -0.907 | -0.955 | 18.183 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 172 | GLY | 0 | -0.010 | -0.016 | 18.841 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 173 | THR | 0 | -0.095 | -0.012 | 19.500 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 174 | PRO | 0 | 0.033 | -0.039 | 17.073 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 175 | ALA | 0 | 0.009 | -0.007 | 17.086 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 176 | PHE | 0 | 0.000 | 0.004 | 16.074 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 177 | ALA | 0 | 0.031 | 0.032 | 17.678 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 178 | VAL | 0 | -0.007 | -0.019 | 17.254 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 179 | GLY | 0 | 0.035 | 0.007 | 20.094 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 180 | GLY | 0 | -0.031 | -0.007 | 22.809 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 181 | ARG | 1 | 0.932 | 0.971 | 20.327 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 182 | TYR | 0 | 0.004 | 0.006 | 15.854 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 183 | MET | 0 | 0.061 | 0.050 | 16.242 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 184 | THR | 0 | 0.008 | -0.021 | 11.327 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 185 | SER | 0 | 0.065 | 0.026 | 12.239 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 186 | PRO | 0 | 0.061 | 0.024 | 11.246 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 187 | VAL | 0 | 0.035 | 0.014 | 9.723 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 188 | LEU | 0 | 0.009 | 0.014 | 8.941 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 189 | ALA | 0 | -0.027 | -0.006 | 7.148 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 190 | GLY | 0 | 0.027 | 0.020 | 5.083 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 191 | ASN | 0 | -0.026 | -0.020 | 6.053 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 192 | ASP | -1 | -0.881 | -0.953 | 9.218 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 193 | TYR | 0 | -0.058 | -0.032 | 3.151 | -1.479 | -0.121 | 0.079 | -0.513 | -0.925 | -0.002 |
167 | A | 194 | ALA | 0 | -0.065 | -0.029 | 7.860 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 195 | GLY | 0 | 0.009 | 0.007 | 11.068 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 196 | ALA | 0 | 0.048 | 0.017 | 13.155 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 197 | LEU | 0 | 0.044 | 0.019 | 7.357 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 198 | LYS | 1 | 0.972 | 1.006 | 10.751 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 199 | VAL | 0 | -0.002 | -0.012 | 11.712 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 200 | VAL | 0 | -0.010 | -0.005 | 12.709 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 201 | ASP | -1 | -0.897 | -0.946 | 9.785 | -2.184 | -2.184 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 202 | GLN | 0 | -0.058 | -0.045 | 13.318 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 203 | LEU | 0 | -0.011 | -0.005 | 16.503 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 204 | ILE | 0 | -0.030 | -0.005 | 13.758 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 205 | VAL | 0 | -0.064 | -0.035 | 16.321 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 206 | GLN | 0 | 0.049 | 0.024 | 18.876 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 207 | SER | 0 | -0.083 | -0.030 | 20.622 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 208 | ARG | 1 | 0.901 | 0.959 | 16.175 | 1.039 | 1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 209 | GLU | -1 | -1.002 | -0.989 | 22.811 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |