![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4J63N
Calculation Name: 3G87-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3G87
Chain ID: A
UniProt ID: Q3JF88
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 290 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4056606.476816 |
---|---|
FMO2-HF: Nuclear repulsion | 3945051.997824 |
FMO2-HF: Total energy | -111554.478992 |
FMO2-MP2: Total energy | -111879.231951 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034627/ligand_interaction/ligand_F034627.png)
Ligand Interaction
![ligand interaction](./Kdata/F034627/ligand_interaction/ligand_interaction_F034627.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:4:SER)
Summations of interaction energy for
fragment #1(A:4:SER)
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. |
-22.199 | -16.307 | 6.721 | -5.787 | -6.828 | -0.042 |
Interaction energy analysis for fragmet #1(A:4:SER)
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 | 6 | LEU | 0 | 0.005 | 0.039 | 3.896 | -2.685 | -1.141 | -0.005 | -0.678 | -0.862 | 0.001 |
4 | A | 7 | ASN | 0 | 0.028 | 0.002 | 4.169 | 0.363 | 0.543 | -0.001 | -0.028 | -0.150 | 0.000 |
5 | A | 8 | THR | 0 | -0.009 | -0.003 | 6.092 | 0.813 | 0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | PHE | 0 | 0.001 | 0.004 | 8.706 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | MET | 0 | -0.034 | -0.015 | 10.848 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | PHE | 0 | 0.054 | 0.021 | 13.661 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | PRO | 0 | 0.018 | 0.011 | 17.127 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | GLY | 0 | 0.055 | 0.033 | 19.314 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | GLN | 0 | -0.011 | -0.013 | 22.790 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLY | 0 | -0.029 | -0.020 | 25.523 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | SER | 0 | -0.033 | -0.021 | 21.801 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | GLN | 0 | 0.023 | 0.032 | 23.667 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | ALA | 0 | 0.005 | -0.014 | 26.317 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | LYS | 1 | 0.812 | 0.886 | 28.208 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | GLY | 0 | 0.039 | 0.028 | 28.956 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | MET | 0 | -0.075 | -0.006 | 25.131 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | GLY | 0 | 0.055 | 0.017 | 24.043 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | GLY | 0 | 0.013 | 0.001 | 24.988 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ALA | 0 | 0.024 | -0.003 | 26.111 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | LEU | 0 | -0.003 | 0.011 | 20.927 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | PHE | 0 | 0.013 | -0.013 | 25.023 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | ASP | -1 | -0.797 | -0.854 | 28.331 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | ARG | 1 | 0.699 | 0.806 | 19.718 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | PHE | 0 | -0.011 | -0.007 | 21.238 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | ALA | 0 | 0.036 | 0.024 | 27.285 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ASP | -1 | -0.890 | -0.943 | 30.331 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | LEU | 0 | 0.020 | 0.011 | 25.319 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | THR | 0 | -0.040 | -0.044 | 29.466 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | ALA | 0 | 0.002 | 0.011 | 31.096 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | GLN | 0 | -0.045 | -0.042 | 30.417 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | ALA | 0 | -0.015 | -0.020 | 30.450 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | ASP | -1 | -0.784 | -0.883 | 32.577 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | ALA | 0 | -0.047 | -0.019 | 35.749 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | VAL | 0 | -0.059 | -0.033 | 33.698 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | LEU | 0 | -0.046 | -0.019 | 32.408 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | GLY | 0 | -0.021 | 0.005 | 36.917 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | TYR | 0 | -0.039 | -0.035 | 34.531 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | SER | 0 | -0.047 | -0.040 | 35.873 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | ILE | 0 | 0.018 | -0.001 | 30.112 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | ARG | 1 | 0.876 | 0.913 | 31.231 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ALA | 0 | 0.008 | 0.009 | 32.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | LEU | 0 | -0.058 | -0.025 | 32.619 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | CYS | 0 | -0.063 | -0.021 | 28.689 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | VAL | 0 | -0.042 | -0.008 | 29.423 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | ASP | -1 | -0.851 | -0.943 | 31.371 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | ASP | -1 | -0.775 | -0.870 | 33.851 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | PRO | 0 | 0.000 | -0.004 | 35.841 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | ARG | 1 | 0.792 | 0.872 | 38.794 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | ASP | -1 | -0.879 | -0.913 | 36.614 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | GLU | -1 | -0.811 | -0.891 | 36.518 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | LEU | 0 | 0.006 | 0.000 | 29.829 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | GLY | 0 | -0.033 | 0.007 | 31.593 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | ARG | 1 | 0.837 | 0.926 | 33.687 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | THR | 0 | 0.079 | 0.032 | 31.716 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | GLN | 0 | 0.030 | 0.006 | 32.678 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | PHE | 0 | -0.019 | -0.005 | 33.939 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | THR | 0 | -0.049 | -0.045 | 28.728 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | GLN | 0 | 0.000 | -0.023 | 28.200 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | PRO | 0 | 0.050 | 0.015 | 27.899 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ALA | 0 | 0.045 | 0.020 | 28.514 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | LEU | 0 | -0.016 | -0.012 | 23.390 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | TYR | 0 | -0.043 | -0.018 | 23.833 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | VAL | 0 | 0.043 | 0.020 | 23.996 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | VAL | 0 | 0.036 | 0.019 | 22.279 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ASN | 0 | -0.038 | -0.020 | 19.988 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | ALA | 0 | -0.010 | 0.002 | 19.380 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | LEU | 0 | -0.001 | 0.000 | 20.497 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | THR | 0 | -0.035 | -0.026 | 16.419 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | TYR | 0 | -0.005 | -0.004 | 15.130 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | TYR | 0 | 0.033 | 0.015 | 16.410 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | ALA | 0 | 0.032 | 0.019 | 18.243 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | LYS | 1 | 0.812 | 0.913 | 8.078 | 2.319 | 2.319 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | CYS | 0 | -0.060 | -0.019 | 13.672 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | GLU | -1 | -0.871 | -0.932 | 15.159 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | ASP | -1 | -0.830 | -0.880 | 15.642 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | SER | 0 | -0.090 | -0.065 | 10.527 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | GLY | 0 | -0.007 | 0.004 | 11.584 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | GLU | -1 | -0.851 | -0.914 | 7.076 | -3.080 | -3.080 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | THR | 0 | -0.010 | -0.010 | 9.995 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | PRO | 0 | -0.047 | -0.012 | 9.382 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | ASP | -1 | -0.805 | -0.907 | 8.078 | -0.942 | -0.942 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | PHE | 0 | -0.050 | -0.035 | 9.500 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | LEU | 0 | 0.014 | 0.013 | 11.983 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | ALA | 0 | 0.023 | 0.008 | 14.453 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | GLY | 0 | 0.031 | 0.008 | 15.682 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | HIS | 0 | -0.064 | -0.020 | 18.215 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | SER | 0 | 0.009 | -0.025 | 20.593 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | LEU | 0 | -0.029 | 0.000 | 24.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | GLY | 0 | 0.081 | 0.039 | 20.499 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLU | -1 | -0.787 | -0.844 | 20.249 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | PHE | 0 | 0.002 | -0.008 | 21.522 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ASN | 0 | -0.009 | -0.014 | 19.819 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | ALA | 0 | 0.023 | 0.017 | 17.867 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | LEU | 0 | 0.009 | -0.013 | 18.847 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | LEU | 0 | -0.051 | -0.008 | 21.727 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | ALA | 0 | 0.003 | -0.001 | 16.567 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | ALA | 0 | -0.009 | 0.009 | 17.820 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | GLY | 0 | 0.009 | 0.009 | 19.625 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | CYS | 0 | -0.064 | -0.015 | 22.888 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | PHE | 0 | -0.030 | -0.015 | 25.222 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | ASP | -1 | -0.747 | -0.838 | 25.556 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | PHE | 0 | 0.059 | 0.017 | 25.190 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | GLU | -1 | -0.777 | -0.859 | 27.101 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | THR | 0 | -0.090 | -0.077 | 30.127 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | GLY | 0 | 0.039 | 0.012 | 27.364 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | LEU | 0 | 0.003 | 0.015 | 28.396 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | LYS | 1 | 0.891 | 0.934 | 30.318 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | LEU | 0 | -0.072 | -0.009 | 29.597 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | VAL | 0 | 0.014 | 0.004 | 27.417 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | ALA | 0 | 0.041 | 0.016 | 30.671 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | ARG | 1 | 0.886 | 0.959 | 34.011 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | ARG | 1 | 0.867 | 0.918 | 27.364 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | ALA | 0 | 0.021 | 0.013 | 32.018 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | GLU | -1 | -0.857 | -0.918 | 33.542 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | LEU | 0 | -0.053 | -0.015 | 36.625 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | MET | 0 | -0.032 | -0.002 | 30.374 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | SER | 0 | -0.050 | -0.037 | 35.858 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | GLN | 0 | -0.047 | -0.035 | 37.727 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | ALA | 0 | -0.035 | -0.003 | 38.384 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ARG | 1 | 0.842 | 0.908 | 40.436 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | ASP | -1 | -0.882 | -0.940 | 42.382 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | GLY | 0 | -0.012 | 0.005 | 39.434 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ALA | 0 | -0.046 | -0.025 | 36.977 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | MET | 0 | 0.017 | -0.006 | 29.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | ALA | 0 | 0.008 | 0.007 | 32.534 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ALA | 0 | -0.001 | 0.014 | 27.549 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ILE | 0 | 0.000 | 0.001 | 28.637 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | VAL | 0 | -0.022 | -0.013 | 25.565 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | ASN | 0 | -0.048 | -0.048 | 26.903 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | ALA | 0 | 0.000 | 0.019 | 28.389 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | SER | 0 | -0.010 | -0.037 | 27.941 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | ARG | 1 | 0.857 | 0.904 | 26.603 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | GLU | -1 | -0.799 | -0.880 | 29.536 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | GLN | 0 | -0.053 | -0.016 | 31.747 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | ILE | 0 | 0.009 | 0.010 | 30.006 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | GLU | -1 | -0.818 | -0.921 | 32.159 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | ARG | 1 | 0.857 | 0.930 | 35.538 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | THR | 0 | -0.039 | -0.034 | 37.008 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | LEU | 0 | -0.030 | -0.012 | 35.589 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | ASP | -1 | -0.885 | -0.932 | 39.643 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | GLU | -1 | -0.897 | -0.945 | 41.612 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | HIS | 0 | -0.087 | -0.053 | 42.017 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | GLY | 0 | -0.007 | 0.005 | 44.769 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | LEU | 0 | -0.089 | -0.036 | 40.138 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | VAL | 0 | 0.033 | 0.000 | 40.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | ASP | -1 | -0.819 | -0.893 | 41.301 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | THR | 0 | -0.073 | -0.068 | 36.445 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | ALA | 0 | 0.007 | 0.008 | 34.353 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | ILE | 0 | -0.018 | -0.012 | 28.466 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | ALA | 0 | 0.033 | 0.031 | 29.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | ASN | 0 | -0.068 | -0.054 | 24.415 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | ASP | -1 | -0.790 | -0.884 | 23.320 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ASN | 0 | 0.010 | 0.016 | 20.877 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | THR | 0 | -0.005 | -0.027 | 18.290 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | PRO | 0 | 0.033 | 0.014 | 19.436 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | SER | 0 | -0.004 | 0.018 | 22.506 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | GLN | 0 | -0.001 | -0.007 | 20.727 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | LEU | 0 | 0.028 | 0.035 | 23.671 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | VAL | 0 | -0.018 | -0.009 | 26.075 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | ILE | 0 | 0.014 | 0.025 | 28.629 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | SER | 0 | -0.043 | -0.041 | 32.211 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | GLY | 0 | 0.090 | 0.050 | 34.393 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | PRO | 0 | 0.009 | 0.010 | 38.147 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | ALA | 0 | -0.019 | -0.011 | 40.492 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | HIS | 0 | 0.090 | 0.040 | 41.555 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | GLU | -1 | -0.791 | -0.881 | 41.258 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | ILE | 0 | 0.041 | 0.018 | 35.701 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | ALA | 0 | -0.024 | 0.005 | 38.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | ARG | 1 | 0.900 | 0.940 | 41.365 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | ALA | 0 | 0.047 | 0.011 | 37.409 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | GLU | -1 | -0.951 | -0.971 | 37.827 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ALA | 0 | -0.003 | 0.000 | 38.899 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | LEU | 0 | -0.016 | 0.010 | 38.967 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | PHE | 0 | -0.035 | -0.013 | 34.280 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | GLN | 0 | -0.039 | -0.025 | 34.998 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | HIS | 1 | 0.849 | 0.902 | 36.182 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | ASP | -1 | -0.839 | -0.902 | 35.529 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | ARG | 1 | 0.884 | 0.943 | 27.203 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | VAL | 0 | -0.057 | -0.010 | 31.214 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | ARG | 1 | 0.955 | 0.970 | 28.243 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | TYR | 0 | 0.043 | -0.007 | 31.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | LEU | 0 | -0.020 | -0.005 | 29.002 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | ARG | 1 | 0.929 | 0.980 | 32.086 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | LEU | 0 | -0.025 | -0.011 | 28.874 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | ASN | 0 | -0.005 | -0.011 | 32.754 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | THR | 0 | 0.008 | 0.000 | 33.559 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | SER | 0 | -0.010 | 0.002 | 35.694 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | GLY | 0 | 0.064 | 0.038 | 36.985 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | ALA | 0 | -0.002 | 0.012 | 35.598 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | PHE | 0 | 0.029 | -0.015 | 31.192 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | HIS | 0 | 0.019 | 0.051 | 27.479 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | SER | 0 | 0.028 | 0.003 | 31.300 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | LYS | 1 | 0.863 | 0.905 | 34.585 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | PHE | 0 | -0.010 | -0.004 | 37.977 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | MET | 0 | -0.035 | 0.016 | 34.089 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | ARG | 1 | 0.952 | 0.986 | 34.950 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | PRO | 0 | 0.018 | 0.006 | 38.697 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | ALA | 0 | 0.040 | 0.027 | 36.996 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | GLN | 0 | -0.019 | -0.020 | 33.891 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | GLN | 0 | 0.009 | -0.006 | 36.305 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | ALA | 0 | 0.015 | 0.016 | 39.191 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | PHE | 0 | 0.004 | -0.010 | 30.934 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | ALA | 0 | 0.011 | 0.006 | 35.680 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | ALA | 0 | 0.001 | 0.003 | 36.665 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | HIS | 0 | -0.046 | -0.030 | 34.953 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | LEU | 0 | 0.026 | 0.003 | 31.224 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | GLN | 0 | -0.017 | 0.003 | 35.327 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | SER | 0 | -0.028 | 0.002 | 38.163 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | PHE | 0 | -0.037 | -0.016 | 33.464 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | ARG | 1 | 0.789 | 0.873 | 33.871 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | LEU | 0 | 0.014 | 0.016 | 28.212 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | ALA | 0 | 0.003 | 0.014 | 26.866 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | ASP | -1 | -0.753 | -0.871 | 25.436 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | PRO | 0 | -0.045 | -0.048 | 20.692 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | ALA | 0 | -0.008 | 0.013 | 20.505 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | ILE | 0 | 0.004 | 0.009 | 14.253 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | PRO | 0 | -0.008 | -0.013 | 15.471 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | VAL | 0 | 0.032 | 0.027 | 15.884 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | ILE | 0 | -0.055 | -0.025 | 15.454 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | SER | 0 | -0.003 | 0.011 | 18.354 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | ASN | 0 | -0.051 | -0.075 | 20.915 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | VAL | 0 | 0.034 | 0.032 | 22.628 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | SER | 0 | 0.023 | 0.005 | 23.488 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | ALA | 0 | -0.004 | 0.008 | 20.282 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | ARG | 1 | 0.882 | 0.939 | 19.553 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | PRO | 0 | 0.027 | 0.005 | 18.236 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | TYR | 0 | -0.067 | -0.056 | 20.322 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | GLU | -1 | -0.837 | -0.883 | 23.134 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | ASN | 0 | -0.035 | -0.034 | 25.421 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | GLY | 0 | -0.014 | -0.008 | 27.545 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | ARG | 1 | 0.715 | 0.806 | 29.042 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | VAL | 0 | 0.053 | 0.026 | 25.787 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | SER | 0 | 0.005 | -0.015 | 27.958 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | GLU | -1 | -0.875 | -0.900 | 31.066 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | GLY | 0 | 0.011 | 0.003 | 27.564 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | LEU | 0 | 0.031 | 0.011 | 25.922 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | ALA | 0 | -0.018 | -0.005 | 28.309 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | GLN | 0 | 0.019 | 0.006 | 30.560 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | GLN | 0 | 0.023 | 0.001 | 24.807 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | ILE | 0 | -0.007 | 0.004 | 28.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | ALA | 0 | -0.059 | -0.030 | 31.571 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | SER | 0 | -0.044 | -0.032 | 29.578 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | PRO | 0 | -0.003 | 0.004 | 27.673 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 249 | VAL | 0 | -0.006 | -0.001 | 22.331 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 250 | ARG | 1 | 0.808 | 0.874 | 22.778 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 251 | TRP | 0 | 0.021 | 0.021 | 14.598 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 252 | CYS | 0 | -0.005 | -0.005 | 17.547 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 253 | GLU | -1 | -0.835 | -0.898 | 17.564 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 254 | SER | 0 | 0.001 | -0.011 | 17.258 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 255 | ILE | 0 | -0.001 | 0.007 | 11.819 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 256 | ARG | 1 | 0.844 | 0.904 | 13.055 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 257 | TYR | 0 | 0.038 | 0.019 | 14.983 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 258 | LEU | 0 | 0.031 | 0.019 | 10.900 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 259 | LEU | 0 | -0.041 | -0.025 | 9.124 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 260 | ALA | 0 | -0.032 | -0.005 | 11.417 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 261 | LEU | 0 | 0.045 | 0.024 | 13.399 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 262 | ALA | 0 | 0.003 | 0.002 | 8.547 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 263 | ALA | 0 | -0.013 | -0.007 | 10.631 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 264 | GLU | -1 | -0.993 | -1.005 | 12.342 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 265 | ARG | 1 | 0.795 | 0.881 | 11.247 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 266 | GLY | 0 | -0.023 | 0.010 | 12.057 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 267 | GLU | -1 | -0.852 | -0.909 | 7.776 | 0.794 | 0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 268 | ALA | 0 | -0.032 | -0.017 | 3.275 | -0.847 | 0.012 | 0.207 | -0.453 | -0.614 | 0.004 |
266 | A | 269 | ILE | 0 | 0.042 | 0.020 | 4.513 | -1.833 | -1.676 | -0.001 | -0.045 | -0.112 | 0.000 |
267 | A | 270 | GLU | -1 | -0.875 | -0.929 | 2.136 | -15.245 | -12.145 | 6.519 | -4.543 | -5.076 | -0.047 |
268 | A | 271 | PHE | 0 | 0.020 | -0.028 | 4.022 | 0.331 | 0.383 | 0.002 | -0.040 | -0.014 | 0.000 |
269 | A | 272 | THR | 0 | 0.016 | 0.013 | 7.472 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 273 | GLU | -1 | -0.779 | -0.873 | 9.175 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 274 | LEU | 0 | -0.025 | -0.013 | 12.582 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 275 | GLY | 0 | 0.083 | 0.007 | 15.480 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 276 | HIS | 0 | -0.079 | -0.027 | 18.726 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 277 | GLY | 0 | 0.000 | -0.001 | 19.193 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 278 | ASP | -1 | -0.766 | -0.842 | 15.722 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 279 | VAL | 0 | 0.000 | -0.004 | 16.377 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 280 | LEU | 0 | -0.025 | -0.025 | 14.762 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 281 | THR | 0 | -0.004 | -0.022 | 11.085 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 282 | ARG | 1 | 0.790 | 0.853 | 13.104 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 283 | LEU | 0 | -0.067 | -0.021 | 15.924 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 284 | VAL | 0 | 0.032 | 0.008 | 9.545 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 285 | HIS | 0 | 0.031 | 0.025 | 12.255 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 286 | THR | 0 | -0.001 | -0.011 | 13.139 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 287 | ILE | 0 | -0.009 | -0.003 | 14.297 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 288 | ARG | 1 | 0.829 | 0.934 | 5.725 | -1.635 | -1.635 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 289 | ARG | 1 | 0.844 | 0.943 | 13.136 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 290 | GLN | 0 | -0.046 | -0.037 | 15.366 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 291 | THR | 0 | 0.005 | -0.017 | 15.734 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 292 | PRO | 0 | 0.000 | 0.017 | 16.031 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 293 | ALA | 0 | 0.036 | 0.025 | 13.541 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |