
FMODB ID: R1R18
Calculation Name: 7MPB-A-Xray89
Preferred Name:
Target Type:
Ligand Name: ascorbic acid
ligand 3-letter code: ASC
PDB ID: 7MPB
Chain ID: A
Base Structure: X-ray
Registration Date: 2021-06-02
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Waters within average of the temperature factors of receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 354 |
LigandResidueName | ASC |
LigandFragmentNumber | 354 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4488188.380691 |
---|---|
FMO2-HF: Nuclear repulsion | 4362927.222511 |
FMO2-HF: Total energy | -125261.15818 |
FMO2-MP2: Total energy | -125612.913751 |
3D Structure
Ligand structure
ASC

Ligand Interaction

Ligand binding energy
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-90.912 | -100.238 | 72.635 | -28.796 | -34.514 | 0.038 |
Interactive mode: IFIE and PIEDA for fragment #354(A:401:ASC )
Summations of interaction energy for
fragment #354(A:401:ASC )
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. |
-90.912 | -100.238 | 72.635 | -28.796 | -34.514 | -0.038 |
Interaction energy analysis for fragmet #354(A:401:ASC )
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 1 | SER | 0 | -0.003 | 0.003 | 34.336 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.033 | -0.016 | 31.249 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.004 | -0.008 | 25.729 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.936 | 0.953 | 23.765 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.895 | 0.948 | 17.602 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.035 | 0.003 | 20.508 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.024 | 0.017 | 17.790 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.013 | -0.016 | 19.700 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.004 | -0.011 | 20.185 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.016 | -0.015 | 18.070 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.042 | 0.034 | 19.709 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.884 | 0.925 | 21.821 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.031 | 0.017 | 16.008 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.856 | -0.915 | 17.423 | 0.750 | 0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.052 | -0.014 | 18.351 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.032 | -0.003 | 17.956 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.023 | 0.025 | 11.679 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.023 | 0.002 | 13.992 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.011 | -0.007 | 11.015 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | 0.001 | 0.000 | 10.760 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.019 | -0.012 | 10.166 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.071 | -0.033 | 11.096 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.017 | 0.017 | 11.693 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.027 | -0.032 | 10.999 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.045 | -0.004 | 5.993 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.021 | 0.016 | 6.884 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.071 | -0.021 | 4.938 | 1.077 | 1.186 | -0.001 | -0.005 | -0.103 | 0.000 |
28 | A | 28 | ASN | 0 | -0.014 | -0.016 | 6.607 | -1.563 | -1.563 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.018 | 0.000 | 9.077 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.012 | -0.007 | 12.204 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.021 | -0.021 | 15.165 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.001 | 0.003 | 18.402 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.800 | -0.897 | 21.431 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.811 | -0.884 | 23.682 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.030 | -0.015 | 19.569 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.003 | -0.003 | 14.944 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.009 | 0.001 | 15.325 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.038 | 0.018 | 10.404 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.020 | 0.012 | 7.053 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.828 | 0.903 | 9.995 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | 0.012 | -0.004 | 3.829 | -0.620 | -0.433 | 0.000 | -0.021 | -0.165 | 0.000 |
42 | A | 42 | VAL | 0 | 0.009 | 0.004 | 7.982 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.055 | -0.027 | 8.982 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.060 | -0.012 | 9.189 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.020 | 0.019 | 8.941 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | -0.014 | -0.027 | 7.200 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.920 | -0.971 | 8.352 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.805 | -0.897 | 11.211 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.056 | -0.024 | 5.846 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.022 | 0.034 | 9.879 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.068 | -0.043 | 12.230 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.010 | 0.037 | 11.118 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | 0.021 | -0.008 | 14.252 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | -0.009 | -0.058 | 10.282 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.944 | -0.958 | 16.403 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.849 | -0.914 | 19.983 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.045 | -0.045 | 14.065 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.010 | -0.007 | 17.026 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.016 | 0.023 | 18.829 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.883 | 0.944 | 20.150 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.849 | 0.957 | 15.168 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.026 | 0.010 | 20.251 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.040 | 0.017 | 20.474 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.014 | 0.002 | 20.719 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.042 | -0.013 | 17.809 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.019 | 0.012 | 14.658 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.001 | 0.015 | 15.465 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.043 | 0.018 | 14.860 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.043 | -0.031 | 15.562 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.060 | 0.034 | 16.100 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.011 | 0.008 | 17.621 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.036 | -0.037 | 18.052 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.002 | 0.019 | 20.506 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.038 | -0.024 | 19.871 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.001 | 0.010 | 19.104 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.881 | 0.919 | 20.864 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.015 | 0.009 | 18.704 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.060 | -0.042 | 22.088 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.018 | -0.012 | 23.087 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.028 | -0.019 | 19.333 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.017 | 0.005 | 20.124 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.017 | 0.015 | 16.615 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.005 | 0.021 | 17.898 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | 0.000 | 0.017 | 17.269 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.009 | 0.005 | 12.018 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.016 | 0.003 | 12.195 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.028 | -0.022 | 13.761 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.896 | 0.948 | 15.445 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.015 | 0.004 | 15.280 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.835 | 0.917 | 19.092 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | -0.001 | -0.004 | 20.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.822 | -0.894 | 23.158 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.022 | -0.007 | 24.992 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.013 | -0.003 | 24.569 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.007 | -0.018 | 21.078 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.010 | 0.001 | 24.388 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.897 | 0.948 | 23.443 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.023 | 0.016 | 23.606 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.049 | -0.013 | 22.802 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.860 | 0.905 | 25.501 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.032 | -0.029 | 22.313 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.881 | 0.935 | 23.003 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | -0.016 | 0.007 | 19.356 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.006 | -0.003 | 20.507 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.823 | 0.891 | 17.616 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.048 | -0.012 | 16.438 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.035 | 0.001 | 19.956 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | -0.006 | -0.003 | 19.075 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | -0.002 | -0.007 | 19.355 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.002 | -0.004 | 20.491 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.041 | -0.041 | 17.998 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | 0.009 | 0.010 | 12.214 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.009 | 0.007 | 15.886 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.013 | 0.018 | 9.255 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | -0.001 | 0.006 | 12.678 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.028 | 0.031 | 8.986 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.031 | -0.008 | 8.987 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.031 | -0.006 | 5.111 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.014 | -0.017 | 8.436 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.038 | 0.023 | 10.303 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.048 | -0.012 | 12.215 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.002 | -0.007 | 12.640 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.056 | -0.026 | 11.251 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.029 | 0.002 | 13.281 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.032 | -0.006 | 13.201 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | 0.012 | 0.015 | 7.961 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.028 | 0.014 | 14.539 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.043 | -0.005 | 12.534 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.046 | 0.018 | 14.747 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | 0.004 | 0.030 | 13.493 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.731 | 0.845 | 14.085 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.059 | 0.024 | 16.593 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.048 | 0.007 | 15.344 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | 0.025 | 0.004 | 15.521 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.003 | 0.010 | 10.906 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.009 | 0.000 | 8.579 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.874 | 0.928 | 9.175 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.005 | 0.012 | 7.916 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.015 | -0.013 | 7.157 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.038 | -0.016 | 2.633 | -0.861 | 0.062 | 1.295 | -0.606 | -1.613 | 0.007 |
141 | A | 141 | LEU | 0 | 0.112 | 0.070 | 2.981 | -4.283 | -1.735 | 0.350 | -0.861 | -2.037 | 0.000 |
142 | A | 142 | ASN | 0 | 0.042 | 0.008 | 1.996 | -13.945 | -9.622 | 10.782 | -6.065 | -9.039 | -0.031 |
143 | A | 143 | GLY | 0 | 0.058 | 0.040 | 2.079 | -1.079 | -4.149 | 4.778 | 1.132 | -2.840 | 0.024 |
144 | A | 144 | SER | 0 | 0.003 | 0.004 | 3.090 | -0.722 | 0.987 | 0.145 | -0.468 | -1.386 | 0.001 |
145 | A | 145 | CYS | 0 | -0.030 | -0.007 | 1.880 | -5.903 | -15.458 | 20.775 | -5.766 | -5.453 | 0.028 |
146 | A | 146 | GLY | 0 | 0.045 | 0.010 | 4.198 | -0.771 | -0.638 | 0.002 | -0.048 | -0.087 | 0.000 |
147 | A | 147 | SER | 0 | -0.056 | -0.017 | 6.958 | -0.763 | -0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | 0.001 | -0.007 | 8.855 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.021 | -0.025 | 11.870 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.051 | -0.048 | 13.738 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.065 | 0.021 | 17.457 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.028 | -0.006 | 20.774 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.800 | -0.869 | 23.870 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.032 | 0.008 | 26.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.812 | -0.899 | 29.143 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.042 | -0.009 | 25.467 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.023 | -0.012 | 20.454 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.020 | -0.034 | 22.029 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.042 | 0.015 | 16.563 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.022 | 0.026 | 15.938 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.010 | 0.030 | 7.298 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.022 | 0.034 | 9.394 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.010 | 0.013 | 2.107 | -9.048 | -7.962 | 2.757 | -1.561 | -2.282 | 0.023 |
164 | A | 164 | HIS | 1 | 0.771 | 0.881 | 6.016 | -0.896 | -0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | 0.020 | 0.000 | 3.686 | -1.353 | -0.823 | 0.006 | -0.124 | -0.413 | 0.000 |
166 | A | 166 | GLU | -1 | -0.785 | -0.836 | 1.510 | -48.149 | -57.447 | 31.711 | -14.189 | -8.225 | -0.091 |
167 | A | 167 | LEU | 0 | -0.031 | -0.012 | 3.911 | -1.684 | -1.395 | 0.014 | -0.028 | -0.276 | 0.000 |
168 | A | 168 | PRO | 0 | 0.027 | -0.008 | 6.796 | -0.936 | -0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.037 | -0.017 | 8.634 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.021 | 0.019 | 6.120 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.020 | 0.015 | 7.102 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.028 | -0.028 | 3.582 | 0.500 | 1.128 | 0.021 | -0.173 | -0.476 | 0.001 |
173 | A | 173 | ALA | 0 | 0.037 | 0.012 | 6.711 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.023 | -0.010 | 7.699 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.056 | -0.018 | 10.157 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.710 | -0.828 | 13.172 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.032 | -0.022 | 14.597 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.884 | -0.913 | 16.590 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.016 | -0.013 | 14.824 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.020 | -0.031 | 15.200 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.022 | -0.008 | 8.852 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.058 | -0.012 | 13.695 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.034 | 0.010 | 14.259 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.034 | -0.008 | 15.843 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.023 | 0.008 | 11.339 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.022 | 0.012 | 12.085 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.728 | -0.795 | 8.592 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.900 | 0.949 | 9.467 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | 0.003 | -0.006 | 3.883 | 0.395 | 0.527 | 0.000 | -0.013 | -0.119 | 0.000 |
190 | A | 190 | THR | 0 | -0.008 | -0.006 | 8.559 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | -0.021 | 0.000 | 10.700 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.012 | 0.014 | 10.006 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | -0.008 | 0.006 | 13.062 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.010 | 0.004 | 13.868 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | -0.007 | -0.002 | 15.855 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.040 | 0.011 | 18.296 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.802 | -0.868 | 16.369 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.039 | -0.045 | 19.247 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.014 | -0.010 | 20.988 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.005 | -0.003 | 19.517 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.010 | -0.031 | 23.889 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.024 | 0.005 | 26.732 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | -0.009 | -0.013 | 21.992 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | -0.010 | 0.018 | 25.580 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | 0.020 | 0.011 | 27.351 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.027 | 0.024 | 27.880 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.008 | -0.002 | 26.270 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | -0.005 | -0.009 | 28.471 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.023 | -0.044 | 31.647 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.035 | 0.020 | 29.769 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | 0.000 | -0.001 | 31.472 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.025 | -0.001 | 32.896 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.049 | -0.027 | 34.134 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.061 | -0.041 | 32.514 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.009 | 0.011 | 35.533 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.851 | -0.917 | 33.336 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.945 | 0.945 | 36.515 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.032 | -0.017 | 33.564 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.010 | 0.001 | 34.483 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.010 | 0.010 | 37.749 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.006 | -0.008 | 40.148 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.839 | 0.887 | 42.839 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.031 | -0.001 | 42.739 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.007 | -0.009 | 43.156 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.040 | -0.016 | 38.889 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.019 | -0.010 | 41.871 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.102 | 0.045 | 38.447 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.005 | -0.020 | 37.985 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.801 | -0.895 | 39.258 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.018 | 0.025 | 32.176 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.019 | 0.002 | 33.717 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.038 | -0.008 | 34.432 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.006 | 0.002 | 35.068 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.018 | 0.015 | 31.130 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.026 | 0.007 | 29.404 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.913 | 0.978 | 30.276 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.012 | -0.022 | 29.162 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.025 | -0.001 | 24.705 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.028 | 0.010 | 25.243 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.862 | -0.886 | 24.410 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.014 | 0.004 | 27.287 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.018 | -0.005 | 30.226 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.002 | -0.015 | 31.845 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | -0.003 | -0.031 | 34.224 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.876 | -0.936 | 31.805 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.051 | 0.023 | 29.091 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.024 | -0.008 | 32.717 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.817 | -0.887 | 36.021 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.034 | -0.004 | 30.240 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.063 | -0.037 | 30.942 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.035 | 0.026 | 34.284 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | 0.013 | 0.001 | 35.441 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.036 | 0.031 | 31.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.046 | -0.031 | 36.096 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | 0.000 | -0.008 | 38.905 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.036 | -0.012 | 36.611 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.058 | -0.042 | 37.390 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | -0.003 | 0.010 | 40.511 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.022 | -0.005 | 39.540 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.044 | 0.052 | 40.116 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.081 | 0.036 | 35.787 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | 0.011 | 0.001 | 37.870 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.803 | -0.870 | 40.117 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | 0.000 | 0.015 | 34.825 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.073 | -0.048 | 35.496 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.018 | 0.008 | 36.581 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.001 | 0.002 | 36.772 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | 0.001 | 0.010 | 30.028 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.862 | 0.929 | 33.720 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.852 | -0.922 | 35.503 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.036 | -0.019 | 32.420 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.075 | -0.032 | 29.492 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.099 | -0.043 | 32.732 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.047 | -0.031 | 35.547 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.008 | 0.019 | 32.293 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.010 | -0.015 | 29.977 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.053 | -0.030 | 33.327 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.029 | 0.015 | 32.924 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.865 | 0.952 | 33.885 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | -0.018 | -0.014 | 29.935 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.015 | 0.012 | 30.100 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.009 | 0.001 | 28.418 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.039 | -0.016 | 27.593 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.023 | -0.008 | 25.029 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.026 | -0.004 | 25.860 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.026 | -0.008 | 21.558 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | 0.002 | -0.008 | 25.489 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.754 | -0.861 | 20.561 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.752 | -0.823 | 20.334 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.783 | -0.868 | 15.997 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.039 | -0.022 | 20.273 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | -0.004 | -0.015 | 22.536 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.038 | -0.007 | 25.002 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.017 | 0.014 | 25.855 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.752 | -0.830 | 22.920 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | -0.009 | -0.010 | 26.058 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.046 | 0.028 | 28.827 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.881 | 0.965 | 22.697 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.014 | -0.014 | 24.776 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.047 | -0.017 | 29.610 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.044 | -0.022 | 32.830 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.019 | -0.002 | 32.438 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | -1 | -0.935 | -0.933 | 30.398 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 501 | HOH | 0 | -0.006 | -0.004 | 7.496 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 503 | HOH | 0 | -0.002 | -0.008 | 20.959 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 504 | HOH | 0 | 0.020 | 0.004 | 8.849 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 505 | HOH | 0 | -0.031 | -0.032 | 13.797 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 507 | HOH | 0 | -0.009 | -0.005 | 21.043 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 508 | HOH | 0 | -0.003 | -0.026 | 18.874 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 509 | HOH | 0 | -0.068 | -0.059 | 35.354 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 510 | HOH | 0 | -0.009 | -0.021 | 11.678 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 511 | HOH | 0 | 0.004 | -0.007 | 6.186 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 512 | HOH | 0 | 0.015 | 0.001 | 24.896 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 513 | HOH | 0 | 0.020 | -0.013 | 12.934 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 514 | HOH | 0 | -0.022 | -0.033 | 11.933 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 518 | HOH | 0 | -0.005 | -0.027 | 16.611 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 519 | HOH | 0 | -0.028 | -0.034 | 13.693 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 520 | HOH | 0 | -0.044 | -0.039 | 20.407 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 521 | HOH | 0 | -0.003 | -0.009 | 14.249 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 522 | HOH | 0 | -0.010 | -0.036 | 24.371 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 523 | HOH | 0 | 0.028 | 0.015 | 24.635 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 524 | HOH | 0 | 0.003 | -0.005 | 18.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 525 | HOH | 0 | -0.031 | -0.023 | 21.337 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 527 | HOH | 0 | -0.011 | -0.012 | 15.636 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 528 | HOH | 0 | -0.023 | -0.020 | 21.624 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 529 | HOH | 0 | -0.025 | -0.027 | 13.389 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 530 | HOH | 0 | -0.027 | -0.028 | 15.836 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 531 | HOH | 0 | -0.030 | -0.023 | 28.047 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 532 | HOH | 0 | -0.036 | -0.029 | 39.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 533 | HOH | 0 | -0.056 | -0.047 | 16.401 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 534 | HOH | 0 | -0.038 | -0.036 | 38.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 536 | HOH | 0 | 0.000 | -0.003 | 25.609 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 538 | HOH | 0 | -0.032 | -0.020 | 22.465 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 539 | HOH | 0 | -0.017 | -0.015 | 23.465 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 540 | HOH | 0 | 0.031 | 0.020 | 19.293 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 542 | HOH | 0 | -0.006 | -0.023 | 19.071 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 543 | HOH | 0 | 0.040 | 0.019 | 26.876 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 544 | HOH | 0 | -0.007 | -0.014 | 21.161 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 546 | HOH | 0 | -0.025 | -0.038 | 8.459 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 547 | HOH | 0 | -0.041 | -0.029 | 5.995 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 548 | HOH | 0 | 0.004 | -0.005 | 18.121 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 550 | HOH | 0 | -0.025 | -0.021 | 21.937 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 553 | HOH | 0 | -0.015 | -0.021 | 19.251 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 554 | HOH | 0 | 0.004 | -0.006 | 25.717 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 555 | HOH | 0 | 0.018 | -0.005 | 15.414 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 558 | HOH | 0 | 0.000 | -0.002 | 20.972 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 559 | HOH | 0 | -0.028 | -0.018 | 22.553 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 562 | HOH | 0 | -0.007 | -0.013 | 20.330 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 563 | HOH | 0 | -0.014 | -0.018 | 24.562 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 564 | HOH | 0 | 0.000 | 0.009 | 25.588 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 565 | HOH | 0 | 0.035 | 0.026 | 19.658 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 566 | HOH | 0 | 0.011 | 0.009 | 27.718 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 567 | HOH | 0 | 0.014 | 0.004 | 16.477 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |