![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N9Q6Q
Calculation Name: 5GYL-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5GYL
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 | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 377 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6135055.078612 |
---|---|
FMO2-HF: Nuclear repulsion | 5986619.143569 |
FMO2-HF: Total energy | -148435.935042 |
FMO2-MP2: Total energy | -148870.779327 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029580/ligand_interaction/ligand_F029580.png)
Ligand Interaction
![ligand interaction](./Kdata/F029580/ligand_interaction/ligand_interaction_F029580.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:29:ASN)
Summations of interaction energy for
fragment #1(A:29: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. |
-11.177 | -15.388 | 14.718 | -4.815 | -5.691 | -0.032 |
Interaction energy analysis for fragmet #1(A:29: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 | 31 | CYS | 0 | -0.058 | -0.016 | 3.372 | -1.073 | 0.593 | -0.014 | -0.614 | -1.038 | 0.003 |
4 | A | 32 | GLN | 0 | -0.035 | 0.002 | 1.751 | -10.638 | -16.603 | 14.733 | -4.190 | -4.577 | -0.035 |
5 | A | 33 | LEU | 0 | -0.054 | -0.027 | 4.643 | 0.573 | 0.661 | -0.001 | -0.011 | -0.076 | 0.000 |
6 | A | 34 | GLU | -1 | -0.941 | -0.971 | 8.105 | -1.631 | -1.631 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 35 | HIS | 0 | 0.038 | 0.010 | 10.770 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 36 | LEU | 0 | -0.056 | -0.008 | 11.587 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 37 | ASN | 0 | 0.000 | -0.013 | 14.895 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 38 | ALA | 0 | 0.042 | 0.026 | 17.863 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 39 | LEU | 0 | -0.030 | -0.013 | 15.817 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 40 | GLU | -1 | -0.912 | -0.960 | 20.462 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 41 | PRO | 0 | -0.050 | -0.035 | 21.941 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 42 | ASP | -1 | -0.888 | -0.942 | 20.573 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 43 | ASN | 0 | 0.005 | 0.012 | 23.279 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 44 | ARG | 1 | 0.918 | 0.947 | 25.793 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 45 | ILE | 0 | 0.055 | 0.044 | 27.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 46 | LYS | 1 | 0.925 | 0.958 | 31.328 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 47 | SER | 0 | 0.024 | 0.019 | 34.979 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 48 | GLU | -1 | -0.835 | -0.905 | 37.225 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 49 | GLY | 0 | -0.050 | -0.041 | 39.738 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 50 | GLY | 0 | -0.024 | -0.026 | 37.012 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 51 | LEU | 0 | -0.044 | -0.004 | 31.927 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 52 | ILE | 0 | 0.022 | 0.016 | 27.929 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 53 | GLU | -1 | -0.839 | -0.910 | 27.107 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 54 | THR | 0 | 0.033 | 0.015 | 22.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 55 | TRP | 0 | -0.039 | -0.025 | 19.088 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 56 | ASN | 0 | 0.045 | 0.028 | 16.918 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 57 | PRO | 0 | 0.027 | 0.008 | 15.644 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 58 | SER | 0 | 0.002 | -0.007 | 12.654 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 59 | ASN | 0 | 0.004 | 0.007 | 11.819 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 60 | LYS | 1 | 0.919 | 0.938 | 8.330 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 61 | GLN | 0 | 0.007 | -0.006 | 9.182 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 62 | PHE | 0 | 0.026 | 0.017 | 11.572 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 63 | ARG | 1 | 0.969 | 0.996 | 5.252 | -3.588 | -3.588 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 65 | ALA | 0 | -0.028 | -0.030 | 8.421 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 66 | GLY | 0 | 0.029 | 0.027 | 11.357 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 67 | VAL | 0 | -0.043 | -0.021 | 12.145 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 68 | ALA | 0 | -0.003 | 0.001 | 15.318 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 69 | LEU | 0 | -0.014 | 0.000 | 18.088 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 70 | SER | 0 | -0.014 | -0.002 | 21.003 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 71 | ARG | 1 | 0.799 | 0.868 | 24.438 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 72 | ALA | 0 | -0.013 | 0.011 | 27.831 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 73 | THR | 0 | -0.004 | -0.014 | 31.120 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 74 | LEU | 0 | -0.035 | -0.016 | 34.550 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 75 | GLN | 0 | 0.033 | 0.018 | 37.654 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 76 | PRO | 0 | 0.045 | 0.030 | 40.979 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 77 | ASN | 0 | -0.017 | 0.003 | 44.142 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 78 | SER | 0 | -0.052 | -0.025 | 40.111 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 79 | LEU | 0 | -0.002 | -0.015 | 39.815 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 80 | ARG | 1 | 0.873 | 0.946 | 29.009 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 81 | ARG | 1 | 0.743 | 0.841 | 36.581 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 82 | PRO | 0 | 0.016 | 0.004 | 35.024 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 83 | PHE | 0 | -0.023 | -0.009 | 28.303 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 84 | TYR | 0 | 0.048 | 0.037 | 29.210 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 85 | THR | 0 | 0.017 | 0.001 | 23.700 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 86 | ASN | 0 | 0.009 | 0.004 | 20.860 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 87 | ALA | 0 | 0.038 | 0.005 | 20.519 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 88 | PRO | 0 | -0.024 | 0.014 | 21.049 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 89 | GLN | 0 | 0.034 | 0.011 | 22.541 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 90 | GLU | -1 | -0.839 | -0.925 | 24.254 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 91 | ILE | 0 | -0.024 | -0.018 | 25.809 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 92 | PHE | 0 | 0.035 | 0.017 | 28.422 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 93 | ILE | 0 | -0.024 | -0.003 | 29.951 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 94 | GLN | 0 | 0.054 | 0.031 | 30.677 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 95 | GLN | 0 | 0.004 | -0.010 | 33.155 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 96 | GLY | 0 | 0.045 | 0.031 | 36.717 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 97 | ASN | 0 | -0.051 | -0.044 | 39.394 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 98 | GLY | 0 | 0.044 | 0.027 | 41.097 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 99 | TYR | 0 | -0.021 | 0.001 | 41.365 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 100 | PHE | 0 | -0.007 | -0.010 | 36.447 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 101 | GLY | 0 | 0.045 | 0.018 | 37.944 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 102 | MET | 0 | -0.070 | -0.016 | 33.280 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 103 | VAL | 0 | -0.025 | 0.003 | 36.381 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 104 | PHE | 0 | 0.006 | -0.011 | 33.675 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 105 | PRO | 0 | 0.034 | 0.007 | 35.069 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 106 | GLY | 0 | 0.013 | 0.001 | 38.243 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 107 | CYS | 0 | -0.062 | -0.025 | 38.573 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 108 | VAL | 0 | 0.049 | 0.025 | 42.613 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 109 | GLU | -1 | -0.947 | -0.976 | 45.378 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 110 | THR | 0 | -0.046 | -0.020 | 46.125 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 111 | PHE | 0 | -0.066 | -0.023 | 46.616 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 112 | GLU | -1 | -0.852 | -0.931 | 49.640 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 113 | GLU | -1 | -0.876 | -0.945 | 53.025 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 114 | PRO | 0 | 0.017 | -0.002 | 55.748 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 115 | ARG | 1 | 0.972 | 0.990 | 59.095 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 124 | LYS | 1 | 0.954 | 0.959 | 56.070 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 125 | PHE | 0 | 0.007 | 0.013 | 53.884 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 126 | ARG | 1 | 0.801 | 0.920 | 56.040 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 127 | ASP | -1 | -0.856 | -0.939 | 50.350 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 128 | SER | 0 | -0.003 | -0.015 | 50.212 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 129 | HIS | 0 | -0.009 | -0.014 | 45.066 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 130 | GLN | 0 | 0.051 | 0.027 | 40.577 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 131 | LYS | 1 | 0.918 | 0.980 | 41.986 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 132 | VAL | 0 | -0.015 | 0.011 | 41.776 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 133 | ASN | 0 | -0.047 | -0.030 | 39.512 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 134 | ARG | 1 | 0.882 | 0.949 | 41.143 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 135 | PHE | 0 | -0.046 | -0.014 | 37.042 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 136 | ARG | 1 | 0.924 | 0.940 | 38.410 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 137 | GLU | -1 | -0.906 | -0.951 | 36.384 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 138 | GLY | 0 | -0.016 | -0.006 | 34.191 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 139 | ASP | -1 | -0.849 | -0.922 | 34.088 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 140 | ILE | 0 | -0.009 | -0.003 | 27.792 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 141 | ILE | 0 | -0.021 | -0.023 | 30.650 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 142 | ALA | 0 | 0.020 | 0.016 | 28.683 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 143 | VAL | 0 | 0.012 | -0.011 | 28.170 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 144 | PRO | 0 | -0.020 | -0.020 | 27.389 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 145 | THR | 0 | 0.031 | -0.001 | 24.511 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 146 | GLY | 0 | -0.011 | -0.003 | 26.640 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 147 | VAL | 0 | -0.063 | -0.020 | 28.972 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 148 | VAL | 0 | -0.020 | -0.002 | 31.317 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 149 | PHE | 0 | 0.023 | -0.001 | 32.020 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 150 | TRP | 0 | 0.022 | 0.013 | 34.066 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 151 | MET | 0 | -0.014 | -0.005 | 33.045 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 152 | PHE | 0 | 0.020 | 0.002 | 37.443 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 153 | ASN | 0 | -0.035 | -0.029 | 40.015 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 154 | ASP | -1 | -0.774 | -0.898 | 41.665 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 155 | GLN | 0 | -0.035 | -0.016 | 44.335 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 156 | ASP | -1 | -0.871 | -0.945 | 45.298 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 157 | THR | 0 | -0.035 | -0.012 | 41.189 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 158 | PRO | 0 | -0.029 | -0.009 | 38.832 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 159 | VAL | 0 | 0.027 | 0.019 | 35.561 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 160 | ILE | 0 | -0.030 | 0.001 | 31.747 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 161 | ALA | 0 | 0.006 | -0.002 | 31.319 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 162 | VAL | 0 | -0.008 | -0.001 | 25.274 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 163 | SER | 0 | -0.025 | -0.008 | 25.782 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 164 | LEU | 0 | 0.007 | 0.006 | 18.772 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 165 | ILE | 0 | -0.010 | -0.020 | 20.314 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 166 | ASP | -1 | -0.794 | -0.910 | 16.607 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 167 | THR | 0 | -0.013 | -0.014 | 15.203 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 168 | SER | 0 | -0.018 | 0.022 | 12.690 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 169 | SER | 0 | 0.027 | 0.027 | 14.622 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 170 | PHE | 0 | 0.025 | -0.003 | 14.683 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 171 | GLN | 0 | -0.076 | -0.047 | 18.827 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 172 | ASN | 0 | -0.062 | -0.053 | 17.528 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 173 | GLN | 0 | -0.028 | -0.016 | 18.942 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 174 | LEU | 0 | -0.043 | -0.007 | 20.442 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 175 | ASP | -1 | -0.749 | -0.849 | 16.383 | 0.902 | 0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 176 | GLN | 0 | 0.006 | -0.015 | 11.942 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 177 | MET | 0 | -0.024 | 0.011 | 15.278 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 178 | PRO | 0 | -0.020 | -0.011 | 17.525 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 179 | ARG | 1 | 0.833 | 0.894 | 19.973 | -0.656 | -0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 180 | ARG | 1 | 0.801 | 0.901 | 23.782 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 181 | PHE | 0 | 0.008 | 0.021 | 25.722 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 182 | TYR | 0 | 0.065 | 0.022 | 29.618 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 183 | LEU | 0 | 0.022 | 0.001 | 33.228 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 184 | ALA | 0 | -0.033 | -0.023 | 36.613 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 185 | GLY | 0 | -0.030 | -0.029 | 36.804 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 186 | ASN | 0 | -0.020 | -0.016 | 37.180 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 187 | HIS | 0 | 0.049 | 0.040 | 32.292 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 188 | GLU | -1 | -0.821 | -0.922 | 29.478 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 189 | GLN | 0 | -0.064 | -0.051 | 25.823 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 190 | GLU | -1 | -0.798 | -0.914 | 25.815 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 191 | PHE | 0 | 0.028 | 0.015 | 20.575 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 206 | GLY | 0 | 0.016 | 0.008 | 32.135 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 207 | GLY | 0 | 0.001 | 0.007 | 32.909 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 208 | ASN | 0 | -0.083 | -0.028 | 33.772 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 209 | ILE | 0 | 0.020 | -0.007 | 32.492 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 210 | PHE | 0 | 0.002 | -0.014 | 35.395 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 211 | SER | 0 | -0.055 | -0.027 | 36.995 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 212 | GLY | 0 | 0.028 | 0.025 | 36.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 213 | PHE | 0 | -0.037 | -0.002 | 37.158 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 214 | LYS | 1 | 0.961 | 0.974 | 40.670 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 215 | ARG | 1 | 0.902 | 0.929 | 44.132 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 216 | ASP | -1 | -0.881 | -0.943 | 46.729 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 217 | PHE | 0 | 0.069 | 0.043 | 43.768 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 218 | LEU | 0 | -0.028 | -0.019 | 42.403 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 219 | GLU | -1 | -0.846 | -0.931 | 46.476 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 220 | ASP | -1 | -0.878 | -0.926 | 50.101 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 221 | ALA | 0 | -0.082 | -0.037 | 46.729 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 222 | LEU | 0 | -0.052 | -0.035 | 45.814 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 223 | ASN | 0 | 0.001 | 0.015 | 49.596 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 224 | VAL | 0 | -0.043 | -0.012 | 49.856 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 225 | ASN | 0 | 0.022 | 0.010 | 52.866 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 226 | ARG | 1 | 0.990 | 0.975 | 50.418 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 227 | ARG | 1 | 0.886 | 0.937 | 50.679 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 228 | ILE | 0 | -0.001 | -0.007 | 49.048 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 229 | VAL | 0 | 0.075 | 0.054 | 46.074 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 230 | ASN | 0 | 0.032 | 0.006 | 45.872 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 231 | LYS | 1 | 0.902 | 0.953 | 45.638 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 232 | LEU | 0 | 0.003 | 0.024 | 42.754 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 233 | GLN | 0 | -0.036 | -0.035 | 41.399 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 234 | GLY | 0 | 0.003 | 0.020 | 41.011 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 235 | ARG | 1 | 0.929 | 0.957 | 42.085 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 236 | ASN | 0 | -0.062 | -0.043 | 44.231 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 237 | GLU | -1 | -0.811 | -0.878 | 39.894 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 238 | ASP | -1 | -0.826 | -0.924 | 42.671 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 239 | GLU | -1 | -0.913 | -0.957 | 37.886 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 240 | GLU | -1 | -0.962 | -0.965 | 37.723 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 241 | LYS | 1 | 0.843 | 0.942 | 39.226 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 242 | GLY | 0 | 0.096 | 0.025 | 36.096 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 243 | ALA | 0 | 0.028 | 0.026 | 32.913 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 244 | ILE | 0 | -0.046 | -0.017 | 33.572 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 245 | VAL | 0 | -0.007 | 0.005 | 37.165 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 246 | LYS | 1 | 0.927 | 0.940 | 40.866 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 247 | VAL | 0 | -0.009 | -0.003 | 44.122 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 248 | LYS | 1 | 0.942 | 0.965 | 46.680 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 249 | GLY | 0 | -0.016 | -0.012 | 50.059 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 250 | GLY | 0 | 0.045 | 0.042 | 48.490 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 251 | LEU | 0 | -0.038 | -0.030 | 44.736 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 252 | SER | 0 | -0.045 | -0.016 | 48.880 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 253 | ILE | 0 | 0.012 | 0.014 | 45.196 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 254 | ILE | 0 | 0.015 | 0.023 | 49.125 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 255 | THR | 0 | 0.016 | -0.022 | 47.508 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 256 | PRO | 0 | -0.048 | -0.008 | 48.861 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 257 | PRO | 0 | 0.014 | 0.015 | 50.934 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 317 | ILE | 0 | 0.047 | 0.011 | 37.947 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 319 | THR | 0 | -0.010 | -0.003 | 39.723 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 320 | ALA | 0 | -0.003 | 0.004 | 37.180 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 321 | ARG | 1 | 0.858 | 0.929 | 36.093 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 322 | LEU | 0 | 0.035 | 0.009 | 32.753 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 323 | HIS | 0 | 0.022 | 0.022 | 33.137 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 324 | GLN | 0 | 0.013 | -0.013 | 33.831 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 325 | ASN | 0 | -0.046 | -0.015 | 34.105 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 326 | ILE | 0 | -0.022 | -0.013 | 29.609 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 327 | GLY | 0 | 0.073 | 0.041 | 33.540 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 328 | SER | 0 | -0.039 | -0.033 | 35.285 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 329 | SER | 0 | -0.007 | 0.010 | 37.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 330 | SER | 0 | -0.066 | -0.017 | 36.579 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 331 | SER | 0 | 0.026 | 0.002 | 39.079 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 332 | PRO | 0 | -0.072 | -0.038 | 35.733 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 333 | ASP | -1 | -0.737 | -0.875 | 32.191 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 334 | ILE | 0 | -0.031 | -0.013 | 30.707 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 335 | TYR | 0 | -0.002 | -0.024 | 34.674 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 336 | ASN | 0 | 0.043 | 0.025 | 36.985 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 337 | PRO | 0 | 0.058 | 0.031 | 38.565 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 338 | GLN | 0 | -0.028 | -0.017 | 40.341 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 339 | ALA | 0 | -0.028 | -0.020 | 35.013 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 340 | GLY | 0 | 0.046 | 0.022 | 34.454 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 341 | ARG | 1 | 0.898 | 0.945 | 33.831 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 342 | ILE | 0 | 0.023 | 0.011 | 28.712 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 343 | LYS | 1 | 0.871 | 0.956 | 30.877 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 344 | THR | 0 | -0.024 | -0.001 | 27.228 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 345 | VAL | 0 | -0.012 | 0.010 | 28.760 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 346 | THR | 0 | 0.051 | 0.014 | 27.158 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 347 | SER | 0 | -0.042 | -0.052 | 27.607 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 348 | PHE | 0 | -0.081 | -0.052 | 28.690 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 349 | ASP | -1 | -0.818 | -0.894 | 32.092 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 350 | LEU | 0 | -0.035 | -0.024 | 31.192 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 351 | PRO | 0 | 0.036 | 0.012 | 31.507 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 352 | ALA | 0 | 0.035 | 0.014 | 31.343 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 353 | LEU | 0 | 0.029 | 0.017 | 26.826 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 354 | ARG | 1 | 0.890 | 0.951 | 26.392 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 355 | PHE | 0 | -0.049 | -0.025 | 26.574 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 356 | LEU | 0 | 0.000 | 0.008 | 24.583 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 357 | LYS | 1 | 0.814 | 0.919 | 20.979 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 358 | LEU | 0 | -0.002 | 0.011 | 19.985 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 359 | SER | 0 | -0.031 | -0.028 | 23.008 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 360 | ALA | 0 | 0.060 | 0.040 | 23.760 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 361 | GLU | -1 | -0.869 | -0.912 | 24.935 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 362 | PHE | 0 | -0.001 | 0.012 | 26.665 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 363 | GLY | 0 | 0.036 | 0.012 | 29.395 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 364 | SER | 0 | -0.040 | -0.033 | 30.204 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 365 | LEU | 0 | -0.028 | 0.000 | 29.277 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 366 | HIS | 0 | 0.031 | 0.005 | 32.931 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 367 | LYS | 1 | 0.984 | 1.000 | 34.854 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 368 | ASN | 0 | -0.098 | -0.067 | 34.415 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 369 | ALA | 0 | 0.016 | 0.028 | 34.204 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 370 | MET | 0 | -0.003 | -0.024 | 29.786 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 371 | PHE | 0 | 0.023 | 0.021 | 24.414 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 372 | VAL | 0 | -0.020 | -0.006 | 26.888 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 373 | PRO | 0 | 0.039 | 0.014 | 22.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 374 | HIS | 0 | -0.072 | -0.039 | 22.086 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 375 | TYR | 0 | 0.082 | 0.048 | 17.117 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 376 | ASN | 0 | 0.038 | 0.018 | 17.040 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 377 | LEU | 0 | 0.044 | 0.022 | 16.581 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 378 | ASN | 0 | 0.000 | 0.019 | 16.437 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 379 | ALA | 0 | 0.013 | -0.002 | 16.086 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 380 | ASN | 0 | 0.080 | 0.064 | 10.814 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 381 | SER | 0 | -0.010 | -0.019 | 14.681 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 382 | ILE | 0 | -0.020 | 0.002 | 16.334 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 383 | LEU | 0 | -0.016 | -0.004 | 18.620 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 384 | TYR | 0 | 0.016 | 0.010 | 21.188 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 385 | ALA | 0 | 0.005 | 0.015 | 24.045 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 386 | LEU | 0 | -0.018 | -0.013 | 26.912 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 387 | LYS | 1 | 0.936 | 0.956 | 30.377 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 388 | GLY | 0 | 0.023 | 0.025 | 31.958 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 389 | ARG | 1 | 0.942 | 0.960 | 29.509 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 390 | ALA | 0 | -0.022 | -0.007 | 27.336 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 391 | ARG | 1 | 0.963 | 0.999 | 25.662 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 392 | LEU | 0 | -0.041 | -0.024 | 21.849 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 393 | GLN | 0 | 0.014 | 0.006 | 20.929 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 394 | ILE | 0 | 0.015 | 0.005 | 14.952 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 395 | VAL | 0 | -0.005 | 0.010 | 16.027 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 396 | ASN | 0 | 0.048 | 0.032 | 10.601 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 397 | CYS | 0 | 0.002 | -0.021 | 9.203 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 398 | LYS | 1 | 0.938 | 0.962 | 8.841 | 2.780 | 2.780 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 399 | GLY | 0 | 0.030 | 0.035 | 13.592 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 400 | ASN | 0 | -0.013 | -0.002 | 13.717 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 401 | SER | 0 | 0.002 | -0.011 | 15.499 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 402 | VAL | 0 | 0.012 | 0.011 | 11.752 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 403 | PHE | 0 | -0.045 | -0.038 | 14.932 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 404 | ASP | -1 | -0.891 | -0.953 | 17.958 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 405 | GLY | 0 | 0.028 | 0.026 | 21.665 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 406 | GLU | -1 | -0.919 | -0.966 | 24.075 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 407 | LEU | 0 | -0.010 | 0.003 | 22.271 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 408 | GLU | -1 | -0.942 | -0.992 | 25.144 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 409 | ALA | 0 | -0.029 | -0.027 | 27.303 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 410 | GLY | 0 | 0.008 | 0.016 | 28.135 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 411 | ARG | 1 | 0.978 | 0.997 | 23.564 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 412 | ALA | 0 | -0.001 | -0.008 | 20.212 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 413 | LEU | 0 | -0.026 | -0.012 | 17.142 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 414 | ILE | 0 | 0.007 | 0.009 | 12.333 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 415 | VAL | 0 | -0.024 | -0.014 | 14.815 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 416 | PRO | 0 | 0.003 | -0.005 | 9.869 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 417 | GLN | 0 | 0.042 | 0.001 | 11.581 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 418 | ASN | 0 | -0.069 | -0.049 | 11.882 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 419 | PHE | 0 | -0.049 | -0.014 | 8.681 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 420 | ALA | 0 | -0.025 | 0.002 | 14.174 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 421 | ILE | 0 | 0.021 | 0.000 | 17.602 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 422 | ALA | 0 | -0.011 | 0.002 | 19.974 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 423 | ALA | 0 | 0.030 | 0.019 | 23.479 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 424 | LYS | 1 | 0.919 | 0.968 | 26.041 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 425 | SER | 0 | 0.022 | 0.026 | 29.509 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 426 | LEU | 0 | -0.011 | -0.012 | 30.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 427 | SER | 0 | -0.049 | -0.038 | 33.377 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 428 | ASP | -1 | -0.892 | -0.933 | 35.660 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 429 | ARG | 1 | 0.900 | 0.929 | 35.805 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 430 | PHE | 0 | -0.002 | 0.023 | 26.244 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 431 | SER | 0 | 0.006 | 0.000 | 30.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 432 | TYR | 0 | -0.088 | -0.056 | 25.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 433 | VAL | 0 | 0.046 | 0.017 | 25.891 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 434 | ALA | 0 | -0.018 | -0.014 | 21.759 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 435 | PHE | 0 | 0.017 | 0.019 | 20.991 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 436 | LYS | 1 | 0.866 | 0.944 | 19.112 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 437 | THR | 0 | 0.075 | 0.047 | 15.594 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 438 | ASN | 0 | -0.006 | -0.031 | 17.971 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 439 | ASP | -1 | -0.762 | -0.823 | 20.650 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 440 | ARG | 1 | 0.880 | 0.925 | 23.434 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 441 | ALA | 0 | 0.022 | 0.027 | 21.057 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 442 | ALA | 0 | 0.008 | 0.010 | 21.593 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 443 | ILE | 0 | -0.018 | -0.014 | 21.399 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 444 | GLY | 0 | 0.028 | 0.012 | 21.852 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 445 | ARG | 1 | 0.842 | 0.913 | 22.704 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 446 | LEU | 0 | 0.034 | 0.009 | 20.403 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 447 | LEU | 0 | 0.027 | 0.011 | 24.851 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 448 | GLY | 0 | 0.059 | 0.028 | 28.326 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 449 | ALA | 0 | 0.044 | 0.029 | 31.631 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 450 | SER | 0 | -0.002 | -0.018 | 32.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 451 | SER | 0 | -0.084 | -0.023 | 28.148 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 452 | LEU | 0 | 0.039 | -0.004 | 23.063 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 453 | ILE | 0 | 0.043 | 0.031 | 26.631 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 454 | ASN | 0 | -0.036 | -0.040 | 28.767 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 455 | GLY | 0 | -0.007 | 0.011 | 30.541 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 456 | MET | 0 | -0.009 | 0.019 | 25.592 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 457 | PRO | 0 | 0.050 | 0.021 | 31.233 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 458 | GLU | -1 | -0.776 | -0.880 | 33.408 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 459 | GLU | -1 | -0.855 | -0.933 | 34.791 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 460 | VAL | 0 | -0.007 | 0.004 | 29.513 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 461 | VAL | 0 | -0.022 | -0.013 | 30.291 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 462 | ALA | 0 | -0.006 | -0.008 | 31.083 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 463 | ALA | 0 | 0.024 | 0.015 | 31.766 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 464 | ALA | 0 | -0.054 | -0.016 | 26.843 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 465 | PHE | 0 | -0.065 | -0.048 | 25.505 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 466 | ASN | 0 | -0.033 | -0.002 | 29.336 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 467 | MET | 0 | -0.037 | -0.004 | 30.528 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 468 | GLU | -1 | -0.851 | -0.930 | 34.669 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 469 | ARG | 1 | 0.826 | 0.892 | 37.550 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 470 | ASN | 0 | -0.033 | -0.040 | 39.015 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 471 | GLU | -1 | -0.790 | -0.888 | 36.190 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 472 | ALA | 0 | 0.028 | 0.016 | 34.619 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 473 | ARG | 1 | 0.850 | 0.908 | 35.531 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 474 | GLN | 0 | 0.000 | 0.005 | 37.876 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 475 | LEU | 0 | -0.027 | -0.005 | 29.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 476 | LYS | 1 | 0.755 | 0.895 | 33.344 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 477 | PHE | 0 | -0.021 | -0.024 | 34.823 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 478 | ASN | 0 | 0.017 | 0.019 | 37.250 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 479 | SER | 0 | -0.040 | -0.015 | 34.903 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 480 | PRO | 0 | 0.032 | 0.015 | 36.380 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 481 | PHE | 0 | -0.015 | -0.008 | 34.956 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 482 | SER | 0 | 0.011 | 0.009 | 32.703 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 483 | PHE | 0 | 0.043 | 0.008 | 25.679 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 484 | LEU | 0 | 0.001 | 0.011 | 30.215 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 485 | VAL | 0 | -0.001 | -0.007 | 31.803 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 486 | PRO | 0 | -0.012 | -0.002 | 34.235 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 487 | PRO | 0 | -0.017 | -0.001 | 36.506 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 488 | ARG | 1 | 0.955 | 0.983 | 36.710 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |