![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N9QNQ
Calculation Name: 4QLO-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4QLO
Chain ID: A
Base Structure: X-ray
Registration Date: 2023-09-19
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 | 327 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5316519.161247 |
---|---|
FMO2-HF: Nuclear repulsion | 5186730.35021 |
FMO2-HF: Total energy | -129788.811037 |
FMO2-MP2: Total energy | -130174.958931 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029480/ligand_interaction/ligand_F029480.png)
Ligand Interaction
![ligand interaction](./Kdata/F029480/ligand_interaction/ligand_interaction_F029480.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:3:ASN)
Summations of interaction energy for
fragment #1(A:3:ASN)
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. |
-20.376 | -16.248 | 12.12 | -6.665 | -9.581 | -0.064 |
Interaction energy analysis for fragmet #1(A:3:ASN)
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 | 5 | THR | 0 | -0.043 | -0.024 | 3.872 | 0.784 | 2.229 | -0.014 | -0.609 | -0.821 | 0.002 |
4 | A | 6 | VAL | 0 | 0.019 | 0.012 | 6.047 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | ASP | -1 | -0.851 | -0.903 | 9.887 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | THR | 0 | -0.062 | -0.052 | 11.818 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | LEU | 0 | 0.022 | 0.035 | 13.201 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ASN | 0 | 0.003 | -0.031 | 16.309 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | LEU | 0 | -0.021 | -0.005 | 17.994 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | GLY | 0 | 0.009 | 0.016 | 21.647 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLU | -1 | -0.895 | -0.942 | 25.269 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | PHE | 0 | -0.029 | -0.005 | 26.010 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | ILE | 0 | 0.005 | 0.004 | 28.496 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | THR | 0 | -0.021 | -0.009 | 30.687 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLU | -1 | -0.787 | -0.893 | 32.246 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | SER | 0 | -0.094 | -0.045 | 34.698 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | GLY | 0 | 0.005 | 0.006 | 35.858 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | GLU | -1 | -0.809 | -0.874 | 34.719 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | VAL | 0 | 0.013 | -0.003 | 32.460 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | ILE | 0 | -0.012 | -0.004 | 26.971 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ASP | -1 | -0.881 | -0.942 | 28.704 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ASN | 0 | -0.052 | -0.030 | 24.796 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | LEU | 0 | 0.003 | 0.013 | 22.089 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ARG | 1 | 0.840 | 0.902 | 20.548 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | LEU | 0 | 0.003 | -0.001 | 17.573 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ARG | 1 | 0.899 | 0.984 | 13.352 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | TYR | 0 | -0.059 | -0.060 | 8.913 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | GLU | -1 | -0.728 | -0.848 | 8.888 | -1.285 | -1.285 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | HIS | 0 | -0.025 | -0.020 | 4.520 | 0.366 | 0.557 | -0.001 | -0.008 | -0.182 | 0.000 |
30 | A | 32 | VAL | 0 | 0.012 | 0.003 | 4.202 | -0.867 | -0.634 | -0.001 | -0.066 | -0.165 | 0.000 |
31 | A | 33 | GLY | 0 | 0.054 | 0.044 | 2.864 | 2.670 | 3.769 | 0.044 | -0.387 | -0.756 | -0.001 |
32 | A | 34 | TYR | 0 | -0.030 | -0.023 | 1.868 | -23.825 | -22.816 | 12.080 | -5.629 | -7.460 | -0.065 |
33 | A | 35 | HIS | 0 | 0.048 | 0.018 | 3.409 | 2.754 | 2.905 | 0.012 | 0.034 | -0.197 | 0.000 |
34 | A | 36 | GLY | 0 | 0.019 | 0.016 | 6.215 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | GLN | 0 | -0.025 | -0.008 | 6.069 | -1.036 | -1.036 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | PRO | 0 | -0.023 | -0.019 | 9.174 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | LEU | 0 | 0.034 | 0.039 | 10.602 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | VAL | 0 | -0.047 | -0.029 | 11.483 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | VAL | 0 | 0.012 | 0.010 | 12.492 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | VAL | 0 | 0.004 | -0.001 | 13.853 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | CYS | 0 | -0.031 | -0.002 | 16.187 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | HIS | 0 | 0.029 | 0.009 | 18.475 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ALA | 0 | 0.023 | 0.002 | 20.740 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | LEU | 0 | -0.005 | 0.003 | 23.767 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | THR | 0 | -0.008 | -0.015 | 25.503 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | GLY | 0 | 0.010 | 0.023 | 21.554 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | ASN | 0 | 0.003 | 0.005 | 17.925 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | HIS | 0 | 0.037 | 0.005 | 13.118 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | LEU | 0 | 0.002 | 0.018 | 13.063 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | THR | 0 | -0.008 | -0.024 | 12.210 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | TYR | 0 | -0.063 | -0.063 | 7.863 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | GLY | 0 | 0.036 | 0.021 | 11.191 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | THR | 0 | -0.026 | -0.012 | 10.170 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ASP | -1 | -0.838 | -0.920 | 10.222 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | ASP | -1 | -0.950 | -0.968 | 12.960 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | TYR | 0 | -0.103 | -0.056 | 14.542 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | PRO | 0 | 0.016 | 0.021 | 14.188 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | GLY | 0 | 0.026 | 0.006 | 13.845 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | TRP | 0 | -0.062 | -0.049 | 15.105 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | TRP | 0 | 0.011 | -0.017 | 14.703 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | ARG | 1 | 0.762 | 0.876 | 10.519 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLU | -1 | -0.896 | -0.952 | 14.429 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ILE | 0 | -0.064 | -0.030 | 17.061 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | ILE | 0 | -0.024 | -0.008 | 10.269 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ASP | -1 | -0.774 | -0.871 | 11.548 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLY | 0 | -0.049 | -0.017 | 13.713 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | GLY | 0 | -0.031 | -0.017 | 15.039 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | TYR | 0 | -0.067 | -0.040 | 16.056 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ILE | 0 | -0.003 | -0.016 | 13.512 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | PRO | 0 | 0.009 | 0.022 | 12.397 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | ILE | 0 | 0.075 | 0.018 | 5.270 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | HIS | 0 | 0.000 | 0.007 | 7.299 | -0.814 | -0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ASP | -1 | -0.940 | -0.966 | 9.308 | -1.411 | -1.411 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | TYR | 0 | -0.064 | -0.044 | 9.704 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | GLN | 0 | -0.002 | 0.013 | 6.534 | -0.984 | -0.984 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | PHE | 0 | -0.010 | -0.011 | 7.466 | 1.072 | 1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | LEU | 0 | -0.006 | 0.003 | 8.094 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | THR | 0 | -0.019 | 0.021 | 10.656 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | PHE | 0 | 0.026 | 0.004 | 13.114 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | ASP | -1 | -0.768 | -0.858 | 15.850 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | VAL | 0 | -0.042 | 0.006 | 18.509 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ILE | 0 | 0.048 | 0.017 | 21.791 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | GLY | 0 | -0.007 | -0.023 | 24.216 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | SER | 0 | -0.048 | -0.056 | 21.705 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | PRO | 0 | -0.005 | -0.005 | 24.367 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | PHE | 0 | -0.032 | -0.020 | 19.702 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | GLY | 0 | 0.014 | 0.003 | 19.042 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | SER | 0 | -0.026 | -0.025 | 19.712 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | SER | 0 | -0.039 | -0.025 | 21.098 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | SER | 0 | 0.001 | -0.011 | 24.512 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | PRO | 0 | -0.001 | -0.008 | 27.124 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | LEU | 0 | -0.024 | 0.004 | 26.005 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ASN | 0 | -0.014 | -0.006 | 23.368 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ASP | -1 | -0.857 | -0.904 | 26.840 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | PRO | 0 | -0.004 | -0.008 | 29.162 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | HIS | 0 | -0.001 | 0.008 | 32.207 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | PHE | 0 | 0.005 | 0.013 | 27.277 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | PRO | 0 | -0.014 | -0.005 | 30.793 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | LYS | 1 | 0.877 | 0.926 | 33.769 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | LYS | 1 | 0.770 | 0.867 | 35.823 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | LEU | 0 | 0.034 | 0.033 | 27.905 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | THR | 0 | -0.037 | -0.034 | 31.542 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | LEU | 0 | 0.002 | -0.008 | 27.061 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | ARG | 1 | 0.808 | 0.890 | 27.486 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | ASP | -1 | -0.724 | -0.849 | 27.929 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | ILE | 0 | 0.003 | -0.004 | 23.332 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | VAL | 0 | -0.010 | 0.007 | 23.263 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ARG | 1 | 0.888 | 0.946 | 23.222 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ALA | 0 | -0.002 | -0.003 | 22.756 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | ASN | 0 | 0.041 | -0.004 | 19.231 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | GLU | -1 | -0.840 | -0.901 | 18.548 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | ARG | 1 | 0.844 | 0.895 | 19.540 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | GLY | 0 | 0.026 | 0.012 | 17.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ILE | 0 | -0.056 | -0.042 | 14.750 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | GLN | 0 | -0.005 | -0.007 | 15.201 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ALA | 0 | -0.027 | 0.010 | 16.693 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | LEU | 0 | -0.020 | 0.000 | 9.985 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLY | 0 | 0.000 | 0.008 | 12.323 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | TYR | 0 | -0.086 | -0.056 | 7.840 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ASP | -1 | -0.830 | -0.909 | 14.700 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | LYS | 1 | 0.781 | 0.868 | 16.166 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ILE | 0 | 0.029 | 0.015 | 15.503 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | ASN | 0 | -0.018 | -0.007 | 15.319 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ILE | 0 | -0.008 | -0.012 | 15.698 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | LEU | 0 | 0.025 | 0.033 | 16.850 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | ILE | 0 | -0.013 | -0.008 | 17.118 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | GLY | 0 | 0.060 | 0.030 | 19.330 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | GLY | 0 | 0.027 | 0.026 | 21.795 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | SER | 0 | 0.012 | 0.015 | 24.342 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | LEU | 0 | 0.041 | -0.015 | 25.491 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | GLY | 0 | 0.020 | 0.017 | 22.703 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | GLY | 0 | 0.036 | 0.016 | 23.281 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | MET | 0 | -0.071 | -0.032 | 25.589 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | GLN | 0 | 0.062 | 0.013 | 21.600 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | ALA | 0 | 0.024 | 0.022 | 22.656 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | MET | 0 | -0.040 | -0.012 | 23.850 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | GLU | -1 | -0.737 | -0.852 | 27.334 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | LEU | 0 | 0.001 | 0.014 | 20.346 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | LEU | 0 | -0.045 | -0.032 | 24.390 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | TYR | 0 | -0.084 | -0.068 | 26.386 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | ASN | 0 | -0.034 | -0.049 | 26.253 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | GLN | 0 | -0.093 | -0.041 | 25.836 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | GLN | 0 | -0.028 | 0.000 | 22.981 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | PHE | 0 | 0.001 | 0.000 | 18.393 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | GLU | -1 | -0.877 | -0.906 | 21.009 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | VAL | 0 | 0.028 | 0.005 | 20.190 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | ASP | -1 | -0.760 | -0.856 | 20.715 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | LYS | 1 | 0.837 | 0.925 | 18.211 | 1.041 | 1.041 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | ALA | 0 | 0.037 | 0.020 | 21.233 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | ILE | 0 | -0.028 | -0.016 | 21.043 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ILE | 0 | 0.016 | 0.006 | 23.346 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | LEU | 0 | 0.001 | 0.003 | 22.868 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ALA | 0 | 0.000 | -0.005 | 26.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | ALA | 0 | 0.005 | -0.005 | 28.776 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | THR | 0 | 0.055 | 0.029 | 30.771 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | SER | 0 | 0.052 | 0.015 | 32.971 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | ARG | 1 | 0.795 | 0.875 | 34.970 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | THR | 0 | -0.021 | -0.008 | 34.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | SER | 0 | 0.036 | 0.031 | 36.622 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | SER | 0 | 0.024 | -0.009 | 39.688 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | TYR | 0 | 0.037 | 0.024 | 39.059 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | SER | 0 | -0.003 | -0.003 | 35.850 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ARG | 1 | 0.850 | 0.914 | 38.336 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | ALA | 0 | -0.013 | 0.001 | 40.368 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | PHE | 0 | 0.009 | 0.005 | 34.960 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | ASN | 0 | -0.001 | -0.027 | 35.836 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | GLU | -1 | -0.827 | -0.890 | 38.270 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | ILE | 0 | -0.008 | -0.005 | 41.757 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ALA | 0 | 0.011 | 0.006 | 37.464 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ARG | 1 | 0.777 | 0.870 | 38.345 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLN | 0 | -0.060 | -0.049 | 40.297 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | ALA | 0 | 0.012 | 0.008 | 41.265 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ILE | 0 | -0.041 | -0.021 | 36.479 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | HIS | 0 | -0.044 | -0.017 | 40.568 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | LEU | 0 | -0.031 | -0.019 | 43.442 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | GLY | 0 | 0.013 | 0.016 | 43.648 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | GLY | 0 | -0.007 | -0.003 | 40.287 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | LYS | 1 | 0.867 | 0.914 | 35.141 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | GLU | -1 | -0.830 | -0.931 | 38.017 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | GLY | 0 | 0.030 | 0.020 | 40.423 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | LEU | 0 | 0.001 | -0.003 | 33.544 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | SER | 0 | -0.040 | -0.011 | 35.926 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | ILE | 0 | 0.018 | 0.004 | 37.648 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ALA | 0 | 0.007 | -0.001 | 36.385 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ARG | 1 | 0.845 | 0.932 | 27.938 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | GLN | 0 | -0.020 | -0.034 | 34.955 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | LEU | 0 | 0.021 | 0.026 | 37.744 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | GLY | 0 | 0.057 | 0.033 | 35.025 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | PHE | 0 | -0.035 | -0.008 | 35.996 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | LEU | 0 | -0.010 | 0.002 | 37.874 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | THR | 0 | -0.069 | -0.051 | 36.135 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | TYR | 0 | -0.057 | -0.024 | 34.172 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | ARG | 1 | 0.886 | 0.960 | 38.240 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | SER | 0 | 0.041 | 0.027 | 37.604 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | SER | 0 | 0.055 | 0.021 | 37.381 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | LYS | 1 | 0.823 | 0.873 | 38.409 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | SER | 0 | 0.046 | 0.040 | 36.242 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | TYR | 0 | -0.013 | -0.019 | 38.058 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | ASP | -1 | -0.901 | -0.922 | 41.081 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | GLU | -1 | -0.884 | -0.951 | 35.394 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | ARG | 1 | 0.852 | 0.927 | 36.215 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | PHE | 0 | 0.014 | 0.009 | 40.232 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | THR | 0 | -0.029 | -0.004 | 41.644 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | PRO | 0 | 0.070 | 0.039 | 43.411 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | ASP | -1 | -0.870 | -0.932 | 45.858 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | GLU | -1 | -0.931 | -0.989 | 41.783 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | VAL | 0 | -0.044 | -0.015 | 39.419 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | VAL | 0 | -0.005 | -0.002 | 39.873 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | ALA | 0 | 0.018 | 0.006 | 41.160 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | TYR | 0 | 0.012 | 0.002 | 32.246 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | GLN | 0 | -0.021 | -0.023 | 36.376 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | GLN | 0 | 0.027 | 0.026 | 37.156 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | HIS | 0 | 0.004 | 0.013 | 33.886 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | GLN | 0 | 0.041 | 0.015 | 30.219 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | GLY | 0 | 0.022 | 0.012 | 32.745 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | ASN | 0 | -0.017 | -0.027 | 34.616 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | LYS | 1 | 0.866 | 0.945 | 29.694 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | PHE | 0 | 0.013 | 0.007 | 28.121 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | LYS | 1 | 0.804 | 0.906 | 31.161 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | GLU | -1 | -0.844 | -0.905 | 31.962 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | HIS | 0 | -0.074 | -0.037 | 26.314 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | PHE | 0 | 0.008 | 0.002 | 25.662 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | ASP | -1 | -0.733 | -0.853 | 28.588 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | LEU | 0 | 0.028 | 0.022 | 30.569 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | ASN | 0 | -0.028 | -0.024 | 32.618 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | CYS | 0 | -0.025 | -0.003 | 28.056 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | TYR | 0 | 0.001 | 0.003 | 30.100 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | LEU | 0 | 0.002 | -0.009 | 31.568 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | THR | 0 | -0.021 | -0.011 | 30.202 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | LEU | 0 | -0.010 | -0.019 | 26.307 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | LEU | 0 | -0.002 | 0.006 | 30.383 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | ASP | -1 | -0.794 | -0.866 | 33.790 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | VAL | 0 | -0.014 | 0.006 | 28.362 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 236 | LEU | 0 | 0.032 | 0.030 | 30.190 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 237 | ASP | -1 | -0.765 | -0.872 | 32.894 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 238 | SER | 0 | -0.099 | -0.027 | 33.146 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 239 | HIS | 0 | 0.023 | -0.008 | 31.512 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 240 | ASN | 0 | 0.045 | -0.005 | 33.802 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 241 | ILE | 0 | 0.017 | 0.038 | 31.554 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 242 | ASP | -1 | -0.739 | -0.829 | 34.320 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 243 | ARG | 1 | 0.740 | 0.851 | 34.085 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 244 | GLY | 0 | 0.020 | 0.010 | 37.582 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 245 | ARG | 1 | 0.794 | 0.898 | 31.721 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 246 | THR | 0 | -0.008 | -0.018 | 39.261 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 247 | ASP | -1 | -0.807 | -0.873 | 36.851 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 248 | VAL | 0 | 0.028 | 0.025 | 33.696 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 249 | THR | 0 | 0.020 | 0.008 | 35.032 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 250 | HIS | 0 | 0.018 | 0.027 | 36.917 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 251 | VAL | 0 | 0.038 | 0.024 | 31.792 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 252 | PHE | 0 | 0.034 | 0.005 | 30.351 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 253 | LYS | 1 | 0.782 | 0.874 | 32.882 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 254 | ASN | 0 | -0.085 | -0.054 | 34.105 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 255 | LEU | 0 | 0.020 | 0.028 | 27.763 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 256 | GLU | -1 | -0.839 | -0.907 | 27.726 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 257 | THR | 0 | -0.044 | -0.028 | 24.336 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 258 | LYS | 1 | 0.731 | 0.852 | 23.481 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 259 | VAL | 0 | 0.015 | -0.001 | 25.573 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 260 | LEU | 0 | -0.054 | -0.023 | 25.289 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 261 | THR | 0 | 0.003 | -0.005 | 26.824 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 262 | MET | 0 | -0.044 | -0.021 | 25.147 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 263 | GLY | 0 | 0.017 | 0.010 | 29.363 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 264 | PHE | 0 | -0.009 | -0.003 | 27.336 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 265 | ILE | 0 | 0.003 | 0.013 | 33.516 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 266 | ASP | -1 | -0.869 | -0.944 | 36.657 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 267 | ASP | -1 | -0.802 | -0.895 | 34.452 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 268 | LEU | 0 | -0.028 | -0.021 | 37.351 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 269 | LEU | 0 | -0.033 | -0.009 | 33.991 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 270 | TYR | 0 | -0.053 | -0.040 | 31.725 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 271 | PRO | 0 | 0.039 | 0.027 | 34.886 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 272 | ASP | -1 | -0.808 | -0.916 | 35.116 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 273 | ASP | -1 | -0.844 | -0.924 | 36.461 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 274 | GLN | 0 | -0.026 | -0.022 | 37.548 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 275 | VAL | 0 | -0.066 | -0.023 | 32.092 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 276 | ARG | 1 | 0.903 | 0.951 | 33.640 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 277 | ALA | 0 | -0.010 | -0.003 | 35.480 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 278 | LEU | 0 | -0.049 | -0.020 | 30.554 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 279 | GLY | 0 | 0.062 | 0.025 | 31.938 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 280 | GLU | -1 | -0.880 | -0.940 | 32.849 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 281 | ARG | 1 | 0.749 | 0.837 | 34.691 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 282 | PHE | 0 | 0.034 | 0.008 | 29.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 283 | LYS | 1 | 0.896 | 0.958 | 32.396 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 284 | TYR | 0 | -0.141 | -0.073 | 29.897 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 285 | HIS | 0 | -0.036 | -0.006 | 30.407 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 286 | ARG | 1 | 0.918 | 0.951 | 29.776 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 287 | HIS | 0 | 0.008 | 0.012 | 31.079 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 288 | PHE | 0 | -0.028 | -0.013 | 29.233 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 289 | PHE | 0 | 0.016 | 0.016 | 31.764 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 290 | VAL | 0 | 0.025 | 0.020 | 29.115 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 291 | PRO | 0 | -0.047 | -0.029 | 32.161 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 292 | ASP | -1 | -0.833 | -0.934 | 32.168 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 293 | ASN | 0 | -0.075 | -0.053 | 32.559 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 294 | VAL | 0 | 0.032 | 0.026 | 28.936 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 295 | GLY | 0 | 0.056 | 0.038 | 32.349 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 296 | HIS | 1 | 0.885 | 0.941 | 30.248 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 297 | ASP | -1 | -0.947 | -0.983 | 28.688 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 298 | GLY | 0 | 0.003 | 0.001 | 26.384 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 299 | PHE | 0 | -0.002 | 0.010 | 22.697 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 300 | LEU | 0 | -0.009 | -0.001 | 19.841 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 301 | LEU | 0 | 0.028 | 0.006 | 23.058 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 302 | ASN | 0 | -0.013 | -0.015 | 25.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 303 | PHE | 0 | 0.062 | 0.040 | 21.529 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 304 | SER | 0 | 0.008 | 0.007 | 24.204 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 305 | THR | 0 | -0.071 | -0.047 | 25.790 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 306 | TRP | 0 | 0.001 | -0.019 | 21.251 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 307 | ALA | 0 | 0.028 | 0.023 | 21.212 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 308 | PRO | 0 | 0.032 | 0.010 | 22.675 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 309 | ASN | 0 | -0.050 | -0.019 | 24.876 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 310 | LEU | 0 | 0.059 | 0.030 | 19.259 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 311 | TYR | 0 | 0.053 | 0.028 | 18.591 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 312 | HIS | 0 | -0.037 | -0.011 | 21.776 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 313 | PHE | 0 | -0.016 | -0.014 | 23.666 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 314 | LEU | 0 | 0.010 | 0.000 | 17.693 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 315 | ASN | 0 | -0.026 | 0.002 | 20.953 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 316 | LEU | 0 | -0.067 | -0.028 | 23.027 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 317 | LYS | 1 | 0.900 | 0.948 | 22.084 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 318 | HIS | 0 | 0.002 | 0.004 | 25.187 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 319 | PHE | 0 | 0.001 | -0.001 | 28.535 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 320 | LYS | 1 | 0.867 | 0.932 | 25.594 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 321 | ARG | 1 | 0.902 | 0.956 | 31.261 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 322 | LYS | 1 | 1.003 | 0.999 | 35.063 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 323 | ASP | -1 | -0.771 | -0.869 | 35.956 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 324 | PRO | 0 | -0.030 | -0.027 | 38.464 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 325 | ALA | 0 | -0.009 | 0.002 | 39.421 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 326 | PHE | 0 | 0.022 | 0.001 | 35.012 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 327 | LEU | 0 | -0.020 | 0.005 | 41.112 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 328 | TYR | 0 | -0.052 | -0.035 | 43.690 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 329 | LYS | 1 | 0.970 | 1.004 | 42.180 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |