![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VKRN1
Calculation Name: 3DDM-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3DDM
Chain ID: A
UniProt ID: A0A0H3
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 | 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 | 363 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5462340.486193 |
---|---|
FMO2-HF: Nuclear repulsion | 5329860.293607 |
FMO2-HF: Total energy | -132480.192586 |
FMO2-MP2: Total energy | -132869.136222 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039631/ligand_interaction/ligand_F039631.png)
Ligand Interaction
![ligand interaction](./Kdata/F039631/ligand_interaction/ligand_interaction_F039631.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:8:ALA)
Summations of interaction energy for
fragment #1(A:8:ALA)
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. |
-2.108 | -0.046999999999999 | 0.011 | -0.869 | -1.203 | 0.004 |
Interaction energy analysis for fragmet #1(A:8:ALA)
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 | 10 | ILE | 0 | 0.041 | 0.027 | 3.875 | -0.221 | 1.381 | -0.010 | -0.737 | -0.856 | 0.004 |
4 | A | 11 | THR | 0 | -0.032 | -0.032 | 5.993 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 12 | PRO | 0 | -0.027 | -0.012 | 8.360 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 13 | ALA | 0 | 0.023 | 0.013 | 11.175 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | ARG | 1 | 0.761 | 0.850 | 13.585 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | VAL | 0 | 0.007 | 0.003 | 15.109 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | ARG | 1 | 0.808 | 0.888 | 17.484 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | ALA | 0 | 0.006 | 0.006 | 20.302 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | HIS | 0 | -0.043 | -0.027 | 21.780 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | VAL | 0 | -0.002 | 0.004 | 25.491 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | PHE | 0 | -0.031 | -0.018 | 25.571 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | ARG | 1 | 0.760 | 0.816 | 30.613 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | TYR | 0 | 0.045 | 0.037 | 34.177 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | PRO | 0 | -0.005 | 0.001 | 35.814 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | VAL | 0 | -0.039 | -0.031 | 39.631 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 36 | HIS | 1 | 0.940 | 0.970 | 41.279 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 37 | ASP | -1 | -0.817 | -0.892 | 37.460 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 38 | ARG | 1 | 0.835 | 0.907 | 33.823 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 39 | PRO | 0 | 0.010 | 0.012 | 32.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 40 | ALA | 0 | 0.017 | -0.007 | 27.584 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 41 | VAL | 0 | 0.016 | 0.002 | 24.473 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 42 | LEU | 0 | 0.004 | 0.019 | 22.118 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 43 | VAL | 0 | -0.022 | -0.018 | 18.117 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 44 | GLU | -1 | -0.792 | -0.856 | 16.555 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 45 | VAL | 0 | 0.010 | -0.013 | 11.529 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 46 | GLU | -1 | -0.851 | -0.907 | 12.178 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 47 | ASP | -1 | -0.731 | -0.884 | 5.842 | -1.668 | -1.668 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 48 | SER | 0 | -0.036 | -0.036 | 7.326 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 49 | ASP | -1 | -0.860 | -0.891 | 5.655 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 50 | GLY | 0 | -0.008 | 0.001 | 9.062 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 51 | ALA | 0 | -0.024 | 0.002 | 8.045 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 52 | VAL | 0 | 0.010 | -0.010 | 10.138 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 53 | GLY | 0 | -0.024 | 0.001 | 11.851 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 54 | TRP | 0 | -0.012 | -0.032 | 12.613 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 55 | GLY | 0 | 0.042 | 0.008 | 15.985 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 56 | GLU | -1 | -0.810 | -0.889 | 18.220 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 57 | VAL | 0 | 0.004 | 0.018 | 21.799 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 58 | TRP | 0 | -0.021 | -0.008 | 23.991 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 59 | CYS | 0 | -0.021 | -0.024 | 27.130 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 60 | ASN | 0 | -0.037 | -0.013 | 30.130 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 61 | PHE | 0 | 0.012 | 0.033 | 33.200 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 62 | PRO | 0 | 0.048 | 0.012 | 33.931 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 63 | ALA | 0 | 0.075 | 0.027 | 35.481 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 64 | CYS | 0 | -0.035 | -0.009 | 36.221 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 65 | GLY | 0 | 0.066 | 0.030 | 33.779 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 66 | ALA | 0 | 0.006 | 0.015 | 30.254 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 67 | GLU | -1 | -0.789 | -0.899 | 29.522 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 68 | HIS | 0 | -0.039 | -0.038 | 30.301 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 69 | ARG | 1 | 0.827 | 0.903 | 27.033 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 70 | ALA | 0 | 0.045 | 0.021 | 25.581 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 71 | ARG | 1 | 0.909 | 0.956 | 25.654 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 72 | LEU | 0 | 0.020 | 0.035 | 26.336 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 73 | VAL | 0 | 0.025 | 0.006 | 20.579 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 74 | GLU | -1 | -0.816 | -0.901 | 22.126 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 75 | THR | 0 | -0.116 | -0.074 | 23.777 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 76 | VAL | 0 | -0.008 | 0.007 | 24.755 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 77 | LEU | 0 | -0.012 | -0.008 | 20.122 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 78 | ALA | 0 | 0.034 | 0.020 | 18.606 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 79 | PRO | 0 | -0.016 | -0.009 | 18.441 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 80 | LEU | 0 | -0.059 | -0.022 | 19.498 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 81 | LEU | 0 | -0.027 | -0.009 | 13.143 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 82 | THR | 0 | 0.026 | 0.007 | 14.034 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 83 | ALA | 0 | -0.050 | -0.006 | 15.402 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 84 | ARG | 1 | 0.788 | 0.877 | 11.935 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 85 | ALA | 0 | 0.067 | 0.055 | 8.342 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 86 | PHE | 0 | -0.030 | -0.017 | 8.427 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 87 | ALA | 0 | -0.007 | -0.003 | 5.910 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 88 | ASP | -1 | -0.814 | -0.904 | 4.963 | -2.597 | -2.625 | -0.001 | -0.010 | 0.039 | 0.000 |
71 | A | 89 | PRO | 0 | 0.042 | 0.005 | 7.031 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 90 | ALA | 0 | 0.066 | 0.045 | 10.151 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 91 | GLN | 0 | -0.032 | -0.020 | 9.793 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 92 | ALA | 0 | 0.002 | 0.001 | 11.748 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 93 | PHE | 0 | 0.007 | 0.002 | 13.531 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 94 | ALA | 0 | 0.022 | 0.010 | 15.858 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 95 | HIS | 0 | -0.034 | -0.011 | 16.109 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 96 | LEU | 0 | 0.005 | -0.001 | 16.750 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 97 | GLU | -1 | -0.800 | -0.881 | 19.587 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 98 | ALA | 0 | -0.020 | -0.007 | 21.076 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 99 | ARG | 1 | 0.834 | 0.915 | 20.237 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 100 | THR | 0 | -0.022 | -0.031 | 23.337 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 101 | ALA | 0 | 0.028 | 0.023 | 25.679 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 102 | VAL | 0 | 0.014 | -0.006 | 27.761 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 103 | LEU | 0 | 0.027 | 0.019 | 28.094 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 104 | ALA | 0 | 0.023 | 0.022 | 29.027 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 105 | ILE | 0 | -0.024 | -0.010 | 30.994 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 106 | GLN | 0 | -0.052 | -0.028 | 33.674 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 107 | THR | 0 | -0.039 | -0.035 | 32.689 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 108 | GLY | 0 | 0.014 | 0.021 | 34.980 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 109 | GLU | -1 | -0.842 | -0.917 | 31.239 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 110 | PRO | 0 | 0.004 | -0.008 | 29.286 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 111 | GLY | 0 | 0.003 | 0.006 | 28.253 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 112 | PRO | 0 | -0.002 | -0.002 | 28.069 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 113 | LEU | 0 | 0.031 | 0.019 | 26.036 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 114 | ALA | 0 | 0.041 | 0.024 | 24.039 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 115 | GLN | 0 | 0.034 | 0.030 | 23.295 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 116 | ALA | 0 | -0.001 | -0.008 | 23.065 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 117 | ILE | 0 | -0.012 | -0.015 | 19.035 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 118 | ALA | 0 | -0.038 | -0.001 | 18.669 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 119 | GLY | 0 | 0.060 | 0.018 | 18.596 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 120 | LEU | 0 | -0.007 | -0.013 | 16.228 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 121 | ASP | -1 | -0.746 | -0.841 | 14.086 | -0.795 | -0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 122 | ILE | 0 | -0.047 | -0.011 | 13.768 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 123 | ALA | 0 | -0.002 | 0.005 | 14.035 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 124 | LEU | 0 | -0.011 | -0.008 | 10.255 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 125 | CYS | 0 | -0.027 | -0.006 | 9.098 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 126 | ASP | -1 | -0.776 | -0.859 | 10.183 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 127 | LEU | 0 | 0.010 | 0.010 | 7.015 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 128 | ALA | 0 | -0.011 | -0.003 | 5.452 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 129 | ALA | 0 | -0.025 | -0.009 | 6.227 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 130 | ARG | 1 | 0.820 | 0.875 | 9.026 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 131 | ARG | 1 | 0.769 | 0.859 | 3.921 | 0.173 | 0.660 | 0.022 | -0.122 | -0.386 | 0.000 |
114 | A | 132 | ALA | 0 | -0.044 | -0.007 | 6.059 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 133 | GLY | 0 | -0.006 | 0.008 | 7.017 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 134 | GLN | 0 | -0.019 | -0.017 | 9.623 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 135 | PRO | 0 | -0.011 | 0.019 | 12.211 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 136 | LEU | 0 | -0.002 | -0.017 | 12.615 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 137 | TRP | 0 | 0.008 | -0.010 | 14.151 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 138 | ALA | 0 | -0.021 | -0.005 | 14.258 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 139 | TRP | 0 | 0.016 | 0.012 | 6.402 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 140 | LEU | 0 | -0.033 | -0.007 | 11.095 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 141 | GLY | 0 | 0.010 | 0.010 | 13.442 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 142 | GLY | 0 | -0.006 | 0.000 | 14.874 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 143 | SER | 0 | -0.040 | -0.030 | 17.667 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 144 | GLY | 0 | -0.037 | -0.023 | 20.458 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 145 | ASP | -1 | -0.815 | -0.894 | 21.417 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 146 | ARG | 1 | 0.936 | 0.978 | 22.816 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 147 | ILE | 0 | -0.009 | 0.008 | 25.016 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 148 | GLY | 0 | 0.025 | 0.010 | 27.973 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 149 | VAL | 0 | -0.014 | -0.010 | 29.901 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 150 | TYR | 0 | 0.010 | 0.012 | 32.320 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 151 | ALA | 0 | 0.011 | 0.017 | 34.499 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 152 | SER | 0 | -0.014 | -0.022 | 34.143 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 153 | GLY | 0 | 0.002 | 0.000 | 36.498 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 154 | ILE | 0 | -0.015 | -0.010 | 39.089 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 155 | ASN | 0 | -0.018 | -0.028 | 42.232 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 156 | PRO | 0 | -0.008 | 0.011 | 44.794 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 157 | GLU | -1 | -0.825 | -0.907 | 48.110 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 158 | ASN | 0 | -0.015 | -0.018 | 49.380 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 159 | PRO | 0 | 0.014 | 0.001 | 46.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 160 | GLU | -1 | -0.784 | -0.894 | 47.052 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 161 | ASP | -1 | -0.844 | -0.906 | 48.742 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 162 | VAL | 0 | -0.029 | -0.013 | 42.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 163 | VAL | 0 | 0.005 | 0.001 | 43.938 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 164 | ALA | 0 | 0.021 | 0.015 | 44.429 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 165 | ARG | 1 | 0.734 | 0.823 | 40.071 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 166 | LYS | 1 | 0.778 | 0.870 | 36.932 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 167 | ALA | 0 | 0.024 | 0.010 | 40.532 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 168 | ALA | 0 | -0.024 | -0.002 | 42.526 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 169 | GLU | -1 | -0.811 | -0.885 | 38.274 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 170 | GLY | 0 | 0.018 | 0.024 | 38.012 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 171 | TYR | 0 | -0.023 | -0.020 | 33.997 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 172 | ARG | 1 | 0.847 | 0.902 | 37.694 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 173 | ALA | 0 | 0.040 | 0.036 | 36.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 174 | PHE | 0 | -0.006 | -0.007 | 38.341 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 175 | LYS | 1 | 0.844 | 0.909 | 34.759 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 176 | LEU | 0 | 0.017 | 0.015 | 39.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 177 | LYS | 1 | 0.761 | 0.860 | 38.827 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 178 | VAL | 0 | -0.042 | -0.021 | 43.494 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 179 | GLY | 0 | 0.019 | -0.001 | 45.217 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 180 | PHE | 0 | -0.054 | -0.015 | 44.774 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 181 | ASP | -1 | -0.800 | -0.922 | 50.340 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 182 | ASP | -1 | -0.722 | -0.834 | 52.875 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 183 | ALA | 0 | -0.022 | -0.015 | 53.874 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 184 | ARG | 1 | 0.801 | 0.906 | 52.133 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 185 | ASP | -1 | -0.754 | -0.890 | 49.522 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 186 | VAL | 0 | -0.014 | -0.019 | 50.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 187 | ARG | 1 | 0.925 | 0.969 | 52.456 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 188 | ASN | 0 | -0.020 | -0.010 | 49.126 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 189 | ALA | 0 | 0.014 | 0.004 | 48.155 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 190 | LEU | 0 | -0.012 | 0.003 | 49.098 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 191 | HIS | 0 | 0.009 | 0.006 | 52.007 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 192 | VAL | 0 | 0.004 | -0.007 | 45.905 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 193 | ARG | 1 | 0.779 | 0.876 | 44.497 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 194 | GLU | -1 | -0.944 | -0.987 | 49.208 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 195 | LEU | 0 | -0.046 | -0.012 | 49.025 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 196 | LEU | 0 | -0.047 | -0.014 | 44.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 197 | GLY | 0 | 0.009 | 0.010 | 47.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 198 | ALA | 0 | -0.028 | -0.031 | 48.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 199 | ALA | 0 | -0.029 | -0.016 | 44.753 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 200 | THR | 0 | -0.035 | -0.005 | 42.530 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 201 | PRO | 0 | 0.038 | 0.025 | 38.403 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 202 | LEU | 0 | 0.018 | 0.010 | 40.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 203 | MET | 0 | -0.026 | 0.003 | 36.423 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 204 | ALA | 0 | 0.015 | 0.010 | 41.064 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 205 | ASP | -1 | -0.773 | -0.879 | 38.234 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 206 | ALA | 0 | 0.043 | 0.028 | 40.775 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 207 | ASN | 0 | -0.048 | -0.014 | 37.924 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 208 | GLN | 0 | -0.009 | -0.004 | 36.989 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 209 | GLY | 0 | -0.024 | 0.001 | 41.933 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 210 | TRP | 0 | -0.056 | -0.045 | 45.420 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 211 | ASP | -1 | -0.827 | -0.904 | 46.241 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 212 | LEU | 0 | 0.055 | 0.020 | 47.286 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 213 | PRO | 0 | 0.005 | -0.002 | 49.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 214 | ARG | 1 | 0.812 | 0.904 | 50.098 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 215 | ALA | 0 | 0.026 | 0.014 | 46.438 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 216 | ARG | 1 | 0.856 | 0.911 | 48.482 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 217 | GLN | 0 | 0.017 | 0.021 | 50.316 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 218 | MET | 0 | -0.002 | 0.004 | 49.189 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 219 | ALA | 0 | 0.016 | 0.013 | 47.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 220 | GLN | 0 | -0.051 | -0.057 | 48.833 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 221 | ARG | 1 | 0.741 | 0.849 | 52.260 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 222 | LEU | 0 | 0.015 | 0.010 | 46.792 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 223 | GLY | 0 | -0.004 | 0.008 | 49.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 224 | PRO | 0 | -0.003 | -0.001 | 49.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 225 | ALA | 0 | 0.015 | 0.014 | 48.400 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 226 | GLN | 0 | -0.054 | -0.026 | 47.292 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 227 | LEU | 0 | 0.003 | 0.016 | 43.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 228 | ASP | -1 | -0.829 | -0.918 | 38.254 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 229 | TRP | 0 | -0.062 | -0.063 | 34.133 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 230 | LEU | 0 | -0.006 | -0.003 | 40.054 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 231 | GLU | -1 | -0.794 | -0.864 | 35.366 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 232 | GLU | -1 | -0.754 | -0.877 | 34.553 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 233 | PRO | 0 | -0.004 | 0.005 | 38.888 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 234 | LEU | 0 | 0.013 | 0.010 | 41.435 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 235 | ARG | 1 | 0.943 | 0.967 | 40.635 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 236 | ALA | 0 | 0.021 | 0.011 | 35.888 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 237 | ASP | -1 | -0.856 | -0.919 | 37.932 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 238 | ARG | 1 | 0.766 | 0.866 | 40.135 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 239 | PRO | 0 | 0.019 | 0.000 | 41.010 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 240 | ALA | 0 | 0.034 | 0.008 | 39.701 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 241 | ALA | 0 | 0.006 | 0.008 | 41.416 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 242 | GLU | -1 | -0.786 | -0.890 | 44.576 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 243 | TRP | 0 | 0.007 | 0.000 | 39.017 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 244 | ALA | 0 | -0.006 | 0.000 | 42.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 245 | GLU | -1 | -0.850 | -0.915 | 43.870 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 246 | LEU | 0 | 0.003 | -0.004 | 43.809 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 247 | ALA | 0 | -0.033 | -0.023 | 42.069 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 248 | GLN | 0 | -0.066 | -0.025 | 44.050 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 249 | ALA | 0 | -0.027 | -0.008 | 47.185 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 250 | ALA | 0 | 0.008 | 0.012 | 45.085 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 251 | PRO | 0 | -0.043 | -0.020 | 46.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 252 | MET | 0 | -0.017 | 0.021 | 43.425 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 253 | PRO | 0 | -0.017 | -0.006 | 38.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 254 | LEU | 0 | 0.031 | 0.015 | 39.566 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 255 | ALA | 0 | 0.002 | -0.002 | 35.336 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 256 | GLY | 0 | 0.043 | 0.005 | 34.155 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 257 | GLY | 0 | -0.020 | -0.016 | 30.461 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 258 | GLU | -1 | -0.763 | -0.854 | 29.853 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 259 | ASN | 0 | -0.115 | -0.071 | 31.153 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 260 | ILE | 0 | -0.005 | 0.009 | 29.648 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 261 | ALA | 0 | 0.000 | -0.004 | 27.149 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 262 | GLY | 0 | 0.045 | 0.025 | 25.371 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 263 | VAL | 0 | 0.009 | -0.004 | 23.444 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 264 | ALA | 0 | 0.085 | 0.042 | 25.435 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 265 | ALA | 0 | -0.022 | 0.014 | 28.970 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 266 | PHE | 0 | 0.036 | 0.002 | 26.400 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 267 | GLU | -1 | -0.909 | -0.957 | 26.909 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 268 | THR | 0 | -0.029 | -0.025 | 29.684 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 269 | ALA | 0 | -0.003 | -0.003 | 31.871 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 270 | LEU | 0 | -0.041 | -0.025 | 28.091 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 271 | ALA | 0 | -0.039 | -0.017 | 32.116 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 272 | ALA | 0 | -0.008 | -0.002 | 34.643 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 273 | ARG | 1 | 0.794 | 0.893 | 33.749 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 274 | SER | 0 | -0.004 | -0.004 | 36.782 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 275 | LEU | 0 | -0.021 | 0.009 | 34.054 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 276 | ARG | 1 | 0.935 | 0.957 | 35.063 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 277 | VAL | 0 | -0.012 | -0.003 | 32.712 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 278 | MET | 0 | -0.002 | -0.004 | 29.443 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 279 | GLN | 0 | -0.085 | -0.070 | 28.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 280 | PRO | 0 | 0.008 | 0.007 | 24.513 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 281 | ASP | -1 | -0.800 | -0.902 | 25.247 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 282 | LEU | 0 | 0.024 | -0.002 | 19.001 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 283 | ALA | 0 | 0.009 | 0.009 | 21.053 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 284 | LYS | 1 | 0.716 | 0.835 | 23.120 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 285 | TRP | 0 | -0.013 | -0.031 | 22.344 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 286 | GLY | 0 | 0.012 | 0.014 | 20.328 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 287 | GLY | 0 | 0.068 | 0.040 | 17.589 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 288 | PHE | 0 | -0.004 | -0.027 | 14.495 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 289 | SER | 0 | -0.053 | -0.057 | 13.490 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 290 | GLY | 0 | -0.028 | -0.005 | 15.386 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 291 | CYS | 0 | -0.054 | -0.019 | 19.135 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 292 | LEU | 0 | 0.007 | 0.004 | 14.936 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 293 | PRO | 0 | -0.021 | -0.012 | 17.577 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 294 | VAL | 0 | 0.019 | 0.020 | 20.183 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 295 | ALA | 0 | 0.033 | 0.023 | 21.936 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 296 | ARG | 1 | 0.840 | 0.899 | 16.081 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 297 | ALA | 0 | -0.008 | 0.006 | 23.172 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 298 | VAL | 0 | -0.002 | -0.011 | 25.570 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 299 | VAL | 0 | -0.011 | -0.003 | 26.204 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 300 | ALA | 0 | -0.018 | -0.006 | 26.265 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 301 | ALA | 0 | -0.022 | 0.009 | 28.276 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 302 | GLY | 0 | 0.021 | 0.015 | 31.167 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 303 | LEU | 0 | -0.065 | -0.028 | 31.605 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 304 | ARG | 1 | 0.831 | 0.907 | 31.210 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 305 | TYR | 0 | 0.062 | 0.029 | 23.539 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 306 | CYS | 0 | -0.063 | -0.019 | 28.667 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 307 | PRO | 0 | 0.041 | 0.043 | 25.340 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 308 | HIS | 0 | -0.017 | -0.017 | 28.046 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 309 | TYR | 0 | -0.074 | -0.047 | 26.265 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 310 | LEU | 0 | 0.009 | 0.009 | 28.963 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 311 | GLY | 0 | 0.027 | 0.034 | 28.684 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 312 | ALA | 0 | -0.029 | -0.020 | 26.568 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 313 | GLY | 0 | 0.014 | 0.000 | 25.881 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 314 | ILE | 0 | -0.002 | 0.010 | 19.597 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 315 | GLY | 0 | 0.060 | 0.021 | 21.227 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 316 | LEU | 0 | -0.004 | 0.012 | 23.092 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 317 | GLN | 0 | 0.016 | -0.004 | 20.742 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 318 | ALA | 0 | 0.004 | 0.005 | 19.118 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 319 | SER | 0 | 0.012 | -0.016 | 20.041 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 320 | ALA | 0 | -0.017 | -0.008 | 22.939 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 321 | HIS | 0 | 0.037 | 0.002 | 17.792 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 322 | LEU | 0 | 0.008 | 0.006 | 18.237 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 323 | LEU | 0 | -0.039 | -0.013 | 19.961 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 324 | ALA | 0 | -0.032 | -0.014 | 20.784 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 325 | ALA | 0 | -0.005 | 0.003 | 17.727 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 326 | VAL | 0 | -0.088 | -0.036 | 19.563 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 327 | PRO | 0 | 0.070 | 0.045 | 22.629 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 328 | GLY | 0 | 0.015 | -0.001 | 25.691 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 329 | LEU | 0 | -0.022 | -0.020 | 27.331 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 330 | ALA | 0 | 0.020 | 0.016 | 30.441 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 331 | SER | 0 | -0.026 | -0.030 | 32.659 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 332 | PRO | 0 | -0.012 | 0.004 | 30.857 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 333 | GLY | 0 | 0.062 | 0.038 | 28.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 334 | LEU | 0 | -0.063 | -0.045 | 29.992 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 335 | LEU | 0 | 0.022 | 0.009 | 26.418 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 336 | GLY | 0 | 0.001 | -0.021 | 29.390 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 337 | VAL | 0 | -0.006 | -0.010 | 30.094 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 338 | ASP | -1 | -0.792 | -0.883 | 32.017 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 339 | ALA | 0 | 0.028 | 0.015 | 34.253 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 340 | ASN | 0 | -0.034 | -0.006 | 37.355 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 341 | ASP | -1 | -0.808 | -0.861 | 36.591 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 342 | ASN | 0 | 0.020 | -0.014 | 31.705 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 343 | PRO | 0 | 0.023 | 0.023 | 33.037 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 344 | LEU | 0 | 0.038 | 0.022 | 29.539 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 345 | ARG | 1 | 0.870 | 0.923 | 28.386 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 346 | SER | 0 | -0.003 | 0.001 | 28.511 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 347 | LEU | 0 | -0.028 | -0.011 | 29.110 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 348 | LEU | 0 | -0.030 | -0.002 | 23.944 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 349 | SER | 0 | -0.022 | -0.034 | 24.202 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 350 | PRO | 0 | 0.035 | 0.022 | 23.512 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 351 | ALA | 0 | 0.041 | 0.029 | 24.528 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 352 | LEU | 0 | 0.006 | 0.006 | 26.367 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 353 | ALA | 0 | -0.034 | -0.008 | 29.256 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 354 | THR | 0 | -0.062 | -0.043 | 27.606 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 355 | LEU | 0 | -0.042 | -0.012 | 30.682 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 356 | HIS | 0 | 0.043 | 0.018 | 33.114 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 357 | GLU | -1 | -0.852 | -0.885 | 34.946 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 358 | GLY | 0 | 0.041 | 0.030 | 35.960 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 359 | ARG | 1 | 0.719 | 0.811 | 31.382 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 360 | ILE | 0 | 0.020 | 0.023 | 26.853 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 361 | THR | 0 | -0.040 | -0.035 | 26.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 362 | LEU | 0 | -0.006 | -0.003 | 21.103 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 363 | GLY | 0 | 0.006 | 0.006 | 21.652 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 364 | GLY | 0 | -0.003 | -0.016 | 18.661 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 365 | ALA | 0 | -0.020 | 0.001 | 17.344 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 366 | PRO | 0 | 0.026 | 0.008 | 12.847 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 367 | GLY | 0 | 0.038 | 0.017 | 12.742 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 368 | LEU | 0 | 0.001 | -0.016 | 13.523 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 369 | GLY | 0 | -0.019 | 0.005 | 16.637 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 370 | VAL | 0 | -0.042 | -0.018 | 18.267 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 371 | THR | 0 | 0.016 | 0.003 | 18.068 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 372 | PRO | 0 | -0.002 | 0.020 | 19.610 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 373 | ASP | -1 | -0.780 | -0.880 | 22.618 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 374 | LEU | 0 | -0.013 | -0.022 | 22.294 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 375 | ALA | 0 | -0.018 | 0.008 | 25.818 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 376 | ALA | 0 | 0.024 | 0.000 | 28.911 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 377 | LEU | 0 | -0.005 | -0.005 | 25.760 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 378 | ARG | 1 | 0.836 | 0.898 | 26.327 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 379 | ALA | 0 | -0.016 | -0.002 | 31.942 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 380 | ALA | 0 | -0.017 | 0.006 | 33.080 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 381 | CYS | 0 | -0.089 | -0.035 | 32.907 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |