FMODB ID: J3Z29
Calculation Name: 4RFT-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4RFT
Chain ID: A
UniProt ID: Q8JNX5
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 163 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1537546.305228 |
---|---|
FMO2-HF: Nuclear repulsion | 1475052.261973 |
FMO2-HF: Total energy | -62494.043255 |
FMO2-MP2: Total energy | -62676.540862 |
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:52:THR)
Summations of interaction energy for
fragment #1(A:52:THR)
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. |
-9.809 | -1.434 | 0.656 | -4.322 | -4.708 | 0.015 |
Interaction energy analysis for fragmet #1(A:52:THR)
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 | 54 | ASP | -1 | -0.804 | -0.878 | 2.682 | -3.464 | 3.312 | 0.467 | -3.568 | -3.675 | 0.022 |
4 | A | 55 | VAL | 0 | 0.021 | 0.017 | 2.963 | -4.472 | -3.205 | 0.187 | -0.684 | -0.769 | -0.007 |
5 | A | 56 | HIS | 0 | -0.022 | -0.008 | 4.149 | -1.230 | -0.898 | 0.002 | -0.070 | -0.264 | 0.000 |
6 | A | 57 | LEU | 0 | -0.029 | -0.013 | 7.425 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 58 | SER | 0 | 0.033 | 0.020 | 11.054 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 59 | GLY | 0 | -0.031 | -0.021 | 14.157 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 60 | MET | 0 | -0.036 | -0.005 | 17.823 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 61 | SER | 0 | 0.003 | 0.028 | 21.206 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 62 | ARG | 1 | 0.884 | 0.933 | 23.538 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 63 | ILE | 0 | 0.007 | 0.018 | 23.478 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 64 | SER | 0 | 0.006 | -0.006 | 27.210 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 65 | GLN | 0 | 0.019 | -0.005 | 31.003 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 66 | ALA | 0 | 0.007 | 0.033 | 34.392 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 67 | VAL | 0 | -0.010 | -0.005 | 37.423 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 68 | LEU | 0 | -0.003 | -0.004 | 40.869 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 69 | PRO | 0 | 0.002 | -0.013 | 42.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 70 | ALA | 0 | 0.027 | 0.001 | 46.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 71 | GLY | 0 | 0.053 | 0.043 | 48.963 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 72 | THR | 0 | -0.059 | -0.028 | 45.607 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 73 | GLY | 0 | 0.026 | 0.024 | 44.889 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 74 | THR | 0 | -0.022 | -0.029 | 44.908 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 75 | ASP | -1 | -0.829 | -0.910 | 43.990 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 76 | GLY | 0 | 0.009 | 0.016 | 41.720 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 77 | TYR | 0 | -0.028 | -0.020 | 40.907 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 78 | VAL | 0 | 0.052 | 0.024 | 36.169 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 79 | VAL | 0 | -0.028 | -0.018 | 36.519 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 80 | VAL | 0 | -0.066 | -0.037 | 31.510 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 81 | ASP | -1 | -0.750 | -0.848 | 31.808 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 82 | ALA | 0 | -0.007 | 0.011 | 28.444 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 83 | THR | 0 | 0.034 | 0.004 | 25.537 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 84 | ILE | 0 | -0.039 | -0.014 | 20.653 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 85 | VAL | 0 | 0.048 | 0.040 | 21.193 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 86 | PRO | 0 | 0.040 | 0.003 | 17.763 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 87 | ASP | -1 | -0.797 | -0.889 | 19.838 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 88 | LEU | 0 | -0.038 | 0.000 | 23.079 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 89 | LEU | 0 | -0.038 | -0.014 | 18.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 90 | PRO | 0 | 0.058 | 0.014 | 20.318 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 91 | ARG | 1 | 0.889 | 0.946 | 15.402 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 92 | LEU | 0 | 0.011 | 0.007 | 14.552 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 93 | GLY | 0 | 0.039 | 0.032 | 17.369 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 94 | HIS | 0 | -0.033 | -0.024 | 18.721 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 95 | ALA | 0 | -0.004 | -0.004 | 13.466 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 96 | ALA | 0 | 0.039 | 0.009 | 14.858 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 97 | ARG | 1 | 0.832 | 0.906 | 16.744 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 98 | ILE | 0 | 0.010 | 0.015 | 13.248 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 99 | PHE | 0 | -0.009 | -0.011 | 8.593 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 100 | GLN | 0 | 0.012 | 0.007 | 13.290 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 101 | ARG | 1 | 0.920 | 0.963 | 12.222 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 102 | TYR | 0 | 0.000 | 0.012 | 10.892 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 103 | ALA | 0 | 0.059 | 0.039 | 9.587 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 104 | VAL | 0 | -0.014 | 0.000 | 11.077 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 105 | GLU | -1 | -0.839 | -0.935 | 7.735 | -1.155 | -1.155 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 106 | THR | 0 | -0.060 | -0.039 | 12.221 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 107 | LEU | 0 | 0.022 | -0.003 | 15.462 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 108 | GLU | -1 | -0.823 | -0.871 | 18.749 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 109 | PHE | 0 | 0.024 | 0.010 | 22.169 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 110 | GLU | -1 | -0.853 | -0.921 | 25.288 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 111 | ILE | 0 | -0.006 | -0.001 | 27.688 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 112 | GLN | 0 | 0.023 | 0.020 | 30.241 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 113 | PRO | 0 | -0.002 | 0.005 | 33.125 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 114 | MET | 0 | -0.021 | -0.013 | 34.683 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 115 | CYS | 0 | 0.008 | 0.008 | 39.290 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 116 | PRO | 0 | 0.037 | 0.042 | 42.891 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 117 | ALA | 0 | 0.056 | 0.003 | 44.810 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 118 | ASN | 0 | -0.078 | -0.025 | 45.739 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 119 | THR | 0 | 0.024 | 0.003 | 44.788 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 120 | GLY | 0 | -0.022 | -0.025 | 46.437 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 121 | GLY | 0 | -0.035 | -0.031 | 44.024 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 122 | GLY | 0 | 0.029 | 0.010 | 41.499 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 123 | TYR | 0 | -0.059 | -0.039 | 34.016 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 124 | VAL | 0 | 0.050 | 0.029 | 34.921 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 125 | ALA | 0 | -0.008 | 0.001 | 31.298 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 126 | GLY | 0 | 0.050 | 0.012 | 29.371 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 127 | PHE | 0 | -0.060 | -0.025 | 21.771 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 128 | LEU | 0 | 0.073 | 0.032 | 26.324 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 129 | PRO | 0 | -0.067 | -0.052 | 22.781 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 130 | ASP | -1 | -0.798 | -0.850 | 24.060 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 131 | PRO | 0 | -0.020 | -0.015 | 24.074 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 132 | THR | 0 | -0.020 | -0.038 | 26.862 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 133 | ASP | -1 | -0.905 | -0.961 | 29.708 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 134 | ASN | 0 | -0.050 | -0.024 | 31.864 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 135 | ASP | -1 | -0.867 | -0.909 | 34.276 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 136 | HIS | 0 | -0.081 | -0.051 | 32.655 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 137 | THR | 0 | 0.042 | 0.018 | 36.390 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 138 | PHE | 0 | 0.038 | 0.008 | 36.791 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 139 | ASP | -1 | -0.899 | -0.960 | 37.068 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 140 | ALA | 0 | 0.039 | 0.031 | 34.516 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 141 | LEU | 0 | -0.008 | -0.016 | 32.540 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 142 | GLN | 0 | -0.072 | -0.037 | 32.309 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 143 | ALA | 0 | 0.043 | 0.043 | 33.219 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 144 | THR | 0 | -0.136 | -0.071 | 28.018 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 145 | ARG | 1 | 0.919 | 0.936 | 24.966 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 146 | GLY | 0 | -0.024 | -0.013 | 26.571 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 147 | ALA | 0 | -0.027 | 0.006 | 27.290 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 148 | VAL | 0 | -0.014 | -0.005 | 30.530 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 149 | VAL | 0 | 0.043 | 0.018 | 32.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 150 | ALA | 0 | -0.045 | -0.013 | 36.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 151 | LYS | 1 | 0.974 | 0.973 | 38.313 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 152 | TRP | 0 | 0.054 | 0.006 | 38.479 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 153 | TRP | 0 | -0.018 | 0.002 | 39.911 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 154 | GLU | -1 | -0.863 | -0.915 | 36.763 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 155 | SER | 0 | 0.004 | -0.007 | 32.748 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 156 | ARG | 1 | 0.909 | 0.948 | 31.990 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 157 | THR | 0 | -0.041 | -0.028 | 25.421 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 158 | VAL | 0 | 0.000 | 0.024 | 26.098 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 159 | ARG | 1 | 0.864 | 0.896 | 22.558 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 160 | PRO | 0 | 0.017 | 0.019 | 22.038 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 161 | GLN | 0 | 0.013 | 0.006 | 21.115 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 162 | TYR | 0 | -0.019 | -0.016 | 15.090 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 163 | THR | 0 | 0.050 | 0.019 | 17.056 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 164 | ARG | 1 | 0.868 | 0.941 | 13.504 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 165 | THR | 0 | 0.046 | 0.033 | 13.515 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 166 | LEU | 0 | -0.061 | -0.025 | 10.069 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 167 | LEU | 0 | -0.026 | -0.006 | 13.281 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 168 | TRP | 0 | 0.019 | -0.026 | 14.866 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 169 | THR | 0 | -0.014 | -0.017 | 15.039 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 170 | SER | 0 | 0.017 | 0.022 | 17.887 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 171 | SER | 0 | -0.022 | -0.011 | 21.574 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 172 | GLY | 0 | 0.048 | 0.027 | 24.065 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 173 | LYS | 1 | 0.916 | 0.957 | 24.818 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 174 | GLU | -1 | -0.849 | -0.930 | 24.479 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 175 | GLN | 0 | -0.030 | -0.025 | 23.432 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 176 | ARG | 1 | 0.857 | 0.923 | 23.065 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 177 | LEU | 0 | -0.045 | -0.026 | 17.632 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 178 | THR | 0 | 0.003 | -0.009 | 19.091 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 179 | SER | 0 | -0.007 | -0.016 | 20.122 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 180 | PRO | 0 | -0.040 | -0.017 | 18.036 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 181 | GLY | 0 | 0.028 | 0.002 | 20.081 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 182 | ARG | 1 | 0.812 | 0.904 | 23.765 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 183 | LEU | 0 | -0.053 | -0.008 | 26.439 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 184 | ILE | 0 | 0.019 | 0.016 | 28.185 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 185 | LEU | 0 | -0.036 | -0.027 | 31.895 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 186 | LEU | 0 | 0.018 | 0.013 | 34.360 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 187 | CYS | 0 | -0.091 | -0.034 | 37.904 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 188 | VAL | 0 | -0.022 | -0.006 | 40.071 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 189 | GLY | 0 | 0.030 | 0.020 | 42.752 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 190 | ASN | 0 | -0.007 | -0.020 | 45.646 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 191 | ASN | 0 | -0.084 | -0.067 | 44.791 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 192 | THR | 0 | -0.012 | 0.001 | 46.844 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 193 | ASP | -1 | -0.803 | -0.896 | 47.205 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 194 | VAL | 0 | -0.083 | -0.034 | 44.191 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 195 | VAL | 0 | -0.014 | -0.006 | 39.633 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 196 | ASN | 0 | -0.030 | -0.011 | 38.299 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 197 | VAL | 0 | 0.031 | 0.027 | 34.295 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 198 | SER | 0 | 0.017 | -0.003 | 31.890 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 199 | VAL | 0 | -0.001 | 0.023 | 28.036 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 200 | LEU | 0 | 0.006 | -0.001 | 25.902 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 201 | CYS | 0 | 0.012 | 0.025 | 21.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 202 | ARG | 1 | 0.784 | 0.859 | 19.666 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 203 | TRP | 0 | 0.046 | -0.005 | 14.313 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 204 | SER | 0 | -0.015 | -0.012 | 11.977 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 205 | VAL | 0 | 0.002 | -0.008 | 11.367 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 206 | ARG | 1 | 0.861 | 0.923 | 5.655 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 207 | LEU | 0 | -0.044 | -0.031 | 7.942 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 208 | SER | 0 | -0.038 | -0.019 | 7.270 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 209 | VAL | 0 | -0.006 | 0.005 | 8.412 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 210 | PRO | 0 | 0.037 | 0.032 | 9.976 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 211 | SER | 0 | -0.073 | -0.049 | 12.711 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 212 | LEU | 0 | 0.032 | 0.003 | 16.440 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 213 | GLU | -1 | -0.930 | -0.944 | 19.338 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 214 | ASN | 0 | -0.056 | -0.027 | 21.924 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |