![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Q8QMY
Calculation Name: 7NTV-A-Xray89
Preferred Name:
Target Type:
Ligand Name: 2-acetamido-n-cyclopropyl-5-phenyl-thiophene-3-carboxamide
ligand 3-letter code: US8
PDB ID: 7NTV
Chain ID: A
Base Structure: X-ray
Registration Date: 2021-07-04
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.
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 | 338 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4413760.764347 |
---|---|
FMO2-HF: Nuclear repulsion | 4289638.689728 |
FMO2-HF: Total energy | -124122.074619 |
FMO2-MP2: Total energy | -124471.422625 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F014943/ligand_interaction/ligand_F014943.png)
Ligand Interaction
![ligand interaction](./Kdata/F014943/ligand_interaction/ligand_interaction_F014943.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:1:SER )
Summations of interaction energy for
fragment #1(A:1:SER )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-4.632 | -0.937 | 0.091 | -2.037 | -1.749 | 0.005 |
Interaction energy analysis for fragmet #1(A:1:SER )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 3 | PHE | 0 | -0.004 | -0.014 | 3.839 | -3.428 | -0.989 | -0.015 | -1.433 | -0.991 | 0.008 |
4 | A | 4 | ARG | 1 | 0.929 | 0.959 | 6.800 | 1.224 | 1.224 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.910 | 0.956 | 10.015 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.037 | -0.007 | 7.980 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.023 | 0.023 | 13.147 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.011 | -0.009 | 15.193 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.015 | 0.003 | 15.776 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.022 | -0.007 | 18.186 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.019 | 0.023 | 21.644 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.925 | 0.954 | 21.292 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.049 | 0.035 | 24.818 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.790 | -0.855 | 23.577 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.004 | 0.015 | 27.732 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.061 | -0.026 | 29.843 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.027 | 0.025 | 29.849 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.016 | -0.004 | 32.736 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.003 | 0.000 | 36.407 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.005 | -0.015 | 38.753 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.031 | 0.014 | 41.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.058 | -0.020 | 44.619 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.005 | 0.009 | 47.593 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.012 | -0.009 | 48.383 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.034 | 0.007 | 43.232 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | -0.011 | -0.018 | 40.004 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.059 | -0.025 | 38.067 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.031 | -0.023 | 34.025 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.024 | 0.001 | 36.104 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.007 | -0.005 | 30.837 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.048 | -0.028 | 34.544 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.021 | 0.012 | 31.645 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.788 | -0.891 | 35.747 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.857 | -0.917 | 38.356 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.022 | -0.014 | 39.901 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.001 | 0.003 | 38.276 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.008 | 0.002 | 36.359 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.034 | 0.013 | 37.220 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.045 | 0.021 | 37.333 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.801 | 0.890 | 39.942 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.022 | -0.035 | 39.380 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.025 | 0.014 | 42.445 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.079 | -0.041 | 44.222 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.077 | -0.025 | 47.104 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.001 | -0.021 | 47.854 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.029 | -0.020 | 48.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.934 | -0.957 | 49.969 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.785 | -0.866 | 50.843 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.009 | -0.011 | 44.228 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | -0.008 | 0.018 | 48.612 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.074 | -0.057 | 50.992 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.016 | 0.041 | 48.224 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | 0.037 | 0.020 | 51.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.034 | -0.010 | 45.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.916 | -0.957 | 50.726 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.841 | -0.907 | 52.856 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | 0.017 | -0.001 | 51.310 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.033 | -0.031 | 48.899 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.033 | -0.008 | 52.148 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.786 | 0.880 | 55.625 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.837 | 0.945 | 50.802 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | -0.003 | -0.023 | 54.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.026 | 0.001 | 50.819 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.057 | 0.016 | 50.287 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.045 | 0.006 | 51.663 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.020 | 0.006 | 46.296 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.020 | 0.001 | 46.326 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.049 | 0.019 | 40.874 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.049 | -0.018 | 40.744 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.062 | 0.039 | 37.649 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.037 | 0.016 | 36.650 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.051 | -0.041 | 37.396 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.004 | 0.015 | 40.558 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | 0.023 | 0.011 | 42.305 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.011 | 0.010 | 39.946 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.858 | 0.909 | 44.549 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.028 | 0.020 | 45.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.075 | -0.052 | 47.811 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.005 | -0.003 | 48.911 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 1 | 0.868 | 0.938 | 47.348 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | 0.007 | 0.013 | 46.596 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.003 | 0.006 | 45.288 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.036 | 0.037 | 40.657 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | 0.019 | 0.015 | 41.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.036 | -0.024 | 40.605 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.004 | 0.008 | 37.583 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.039 | -0.018 | 40.962 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.903 | 0.952 | 41.006 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.001 | -0.009 | 42.503 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.862 | 0.932 | 43.233 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.007 | -0.004 | 41.860 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.842 | -0.910 | 45.164 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.039 | -0.008 | 41.573 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.031 | 0.003 | 39.794 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | 0.006 | -0.002 | 33.451 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.005 | 0.010 | 36.197 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.806 | 0.894 | 31.203 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.008 | 0.008 | 31.091 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.037 | -0.004 | 27.756 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.923 | 0.952 | 27.212 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.107 | -0.076 | 28.234 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.904 | 0.944 | 26.192 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | -0.008 | 0.005 | 30.080 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.004 | -0.006 | 27.434 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.793 | 0.885 | 30.752 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.026 | -0.006 | 25.753 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.055 | 0.016 | 27.732 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.012 | 0.002 | 27.018 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.034 | 0.013 | 24.048 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | 0.010 | 0.016 | 22.281 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.004 | -0.021 | 18.191 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.028 | -0.012 | 21.131 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.017 | 0.019 | 18.970 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.015 | 0.012 | 21.198 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.000 | 0.007 | 23.548 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.063 | 0.046 | 25.466 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.043 | 0.001 | 27.772 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.035 | 0.012 | 29.885 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.019 | -0.009 | 34.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.030 | 0.017 | 34.711 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.010 | 0.003 | 31.606 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | -0.016 | -0.033 | 27.198 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.066 | -0.031 | 27.694 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.015 | 0.008 | 23.698 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.009 | -0.001 | 19.106 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.016 | -0.007 | 19.396 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.022 | 0.014 | 16.516 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.015 | 0.003 | 19.189 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.032 | 0.024 | 21.237 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.001 | 0.038 | 22.929 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.715 | 0.828 | 23.258 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.041 | 0.009 | 26.804 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.037 | 0.007 | 29.876 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.021 | -0.026 | 31.137 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.016 | -0.005 | 30.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.002 | -0.004 | 26.606 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.873 | 0.926 | 24.906 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.047 | 0.029 | 25.175 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.032 | -0.026 | 26.035 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.059 | -0.038 | 27.969 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.078 | 0.051 | 31.060 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.042 | 0.012 | 34.055 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.040 | 0.017 | 36.536 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | 0.004 | 0.007 | 32.127 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.031 | 0.000 | 33.144 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.052 | 0.004 | 34.811 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.047 | -0.022 | 29.311 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.020 | -0.022 | 27.937 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.024 | -0.019 | 25.594 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.033 | -0.036 | 21.190 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.045 | 0.018 | 20.744 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.025 | 0.003 | 19.529 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.833 | -0.913 | 19.614 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.008 | -0.002 | 20.083 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.781 | -0.899 | 20.981 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.057 | 0.000 | 23.693 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.018 | 0.013 | 24.253 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.039 | -0.025 | 24.885 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.072 | 0.023 | 26.027 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.006 | 0.020 | 26.374 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | 0.002 | 0.026 | 28.216 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.021 | 0.040 | 30.059 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.022 | 0.014 | 31.371 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 0 | -0.013 | 0.008 | 33.161 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | 0.004 | -0.002 | 35.846 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.855 | -0.915 | 34.203 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.030 | -0.012 | 35.199 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PRO | 0 | 0.008 | -0.014 | 36.772 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.038 | -0.017 | 34.718 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.032 | 0.025 | 33.278 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.044 | -0.008 | 30.348 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.047 | -0.034 | 30.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | 0.048 | 0.018 | 32.049 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.024 | -0.004 | 33.738 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.030 | -0.007 | 34.511 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.720 | -0.845 | 32.768 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.037 | -0.030 | 31.307 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.894 | -0.910 | 34.875 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.003 | 0.003 | 37.304 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.052 | -0.048 | 37.594 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.044 | 0.005 | 36.574 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.051 | 0.001 | 30.754 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.052 | 0.014 | 34.767 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.079 | -0.025 | 36.532 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.014 | -0.012 | 35.015 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | -0.001 | -0.008 | 40.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.700 | -0.804 | 41.721 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.935 | 0.980 | 43.243 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | -0.007 | -0.003 | 44.898 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | -0.021 | -0.023 | 45.483 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | -0.009 | 0.008 | 44.975 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.014 | 0.003 | 41.297 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.026 | 0.000 | 39.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.038 | 0.029 | 34.305 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.040 | 0.029 | 36.395 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | -0.011 | -0.017 | 34.306 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.815 | -0.899 | 28.743 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.018 | -0.031 | 29.564 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.037 | -0.014 | 23.321 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.021 | -0.007 | 22.492 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.005 | -0.022 | 22.052 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.041 | 0.009 | 20.601 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | -0.014 | -0.003 | 18.381 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.014 | 0.024 | 17.094 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.011 | -0.009 | 16.979 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.020 | 0.015 | 15.110 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | 0.007 | 0.006 | 12.500 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.010 | 0.007 | 12.162 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.022 | -0.046 | 12.259 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.019 | 0.009 | 8.811 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.003 | -0.002 | 7.601 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.031 | -0.006 | 7.958 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.039 | -0.013 | 5.611 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.078 | -0.044 | 3.249 | -1.821 | -0.592 | 0.107 | -0.602 | -0.734 | -0.003 |
215 | A | 215 | GLY | 0 | -0.007 | 0.002 | 4.429 | 1.048 | 1.075 | -0.001 | -0.002 | -0.024 | 0.000 |
216 | A | 216 | ASP | -1 | -0.846 | -0.919 | 6.922 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.986 | 0.965 | 9.581 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.040 | -0.016 | 12.607 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.041 | 0.022 | 12.594 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.002 | 0.030 | 13.860 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.023 | -0.014 | 17.800 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.955 | 0.981 | 21.459 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.020 | -0.003 | 23.940 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.050 | 0.021 | 24.181 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.048 | -0.017 | 26.324 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.007 | -0.024 | 28.682 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.071 | 0.028 | 28.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | 0.007 | 0.018 | 30.487 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.806 | -0.869 | 31.390 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.005 | -0.014 | 25.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | -0.032 | -0.036 | 29.549 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.022 | -0.003 | 31.445 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.015 | -0.007 | 28.634 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.002 | -0.010 | 28.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.044 | 0.013 | 29.657 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.881 | 0.958 | 32.600 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.019 | -0.016 | 28.655 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.034 | -0.002 | 29.669 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | -0.013 | -0.014 | 23.012 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.856 | -0.889 | 27.155 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | 0.015 | 0.006 | 28.263 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.056 | -0.017 | 23.812 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.001 | -0.043 | 27.783 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.015 | -0.022 | 27.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.807 | -0.882 | 27.429 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.016 | 0.016 | 23.950 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.011 | -0.002 | 22.786 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.835 | -0.909 | 22.845 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.064 | -0.037 | 20.106 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.039 | -0.021 | 17.637 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.050 | 0.037 | 18.185 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.029 | -0.024 | 16.430 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.023 | 0.019 | 12.180 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.004 | 0.017 | 15.095 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.027 | -0.013 | 17.896 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.050 | -0.026 | 10.122 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.035 | -0.039 | 11.345 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | -0.014 | 0.005 | 13.864 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.009 | 0.011 | 14.304 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.043 | 0.040 | 18.032 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.068 | 0.041 | 20.455 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | 0.005 | -0.007 | 21.631 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.894 | -0.942 | 20.439 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | 0.051 | 0.028 | 14.546 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.051 | -0.030 | 19.844 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | -0.034 | 0.005 | 23.019 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.015 | -0.030 | 19.018 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.025 | -0.003 | 20.609 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.849 | 0.918 | 21.824 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.807 | -0.900 | 23.391 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.007 | 0.000 | 18.221 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.036 | -0.014 | 22.786 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.130 | -0.057 | 25.755 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.063 | -0.039 | 25.545 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.007 | 0.019 | 24.366 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.008 | -0.009 | 17.075 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.042 | -0.012 | 20.754 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.017 | 0.010 | 22.147 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.855 | 0.938 | 16.928 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.017 | 0.004 | 13.594 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.035 | -0.009 | 12.279 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | -0.006 | 0.003 | 7.143 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.044 | -0.012 | 10.417 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.006 | -0.008 | 12.729 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.028 | -0.013 | 15.788 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.029 | -0.007 | 18.900 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | 0.000 | -0.010 | 18.068 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.790 | -0.830 | 15.004 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.726 | -0.821 | 17.588 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.754 | -0.833 | 18.063 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.033 | -0.010 | 12.161 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.012 | 0.003 | 15.900 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.060 | 0.006 | 15.297 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.012 | 0.012 | 14.716 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.717 | -0.789 | 13.917 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | 0.002 | 0.009 | 9.939 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.014 | 0.003 | 9.801 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.878 | 0.927 | 10.743 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | 0.008 | -0.022 | 6.851 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.058 | -0.025 | 5.940 | -0.667 | -0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.056 | -0.037 | 6.985 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.020 | 0.021 | 8.231 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.035 | -0.021 | 8.727 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | 0 | -0.008 | -0.003 | 12.374 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | PHE | -1 | -0.952 | -0.975 | 14.226 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 601 | HOH | 0 | -0.018 | -0.028 | 21.225 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 603 | HOH | 0 | -0.022 | -0.012 | 12.109 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 604 | HOH | 0 | -0.047 | -0.045 | 19.868 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 606 | HOH | 0 | -0.065 | -0.052 | 21.259 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 607 | HOH | 0 | -0.001 | -0.029 | 17.563 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 608 | HOH | 0 | -0.036 | -0.049 | 24.159 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 610 | HOH | 0 | -0.045 | -0.046 | 26.768 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 611 | HOH | 0 | -0.025 | -0.034 | 33.097 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 612 | HOH | 0 | -0.018 | -0.027 | 28.612 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 613 | HOH | 0 | -0.002 | -0.015 | 17.761 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 614 | HOH | 0 | -0.033 | -0.038 | 31.479 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 615 | HOH | 0 | -0.029 | -0.038 | 40.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 616 | HOH | 0 | -0.059 | -0.056 | 28.650 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 617 | HOH | 0 | -0.042 | -0.036 | 11.263 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 619 | HOH | 0 | 0.030 | 0.015 | 34.959 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 620 | HOH | 0 | -0.016 | -0.040 | 16.518 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 621 | HOH | 0 | -0.036 | -0.024 | 18.752 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 622 | HOH | 0 | -0.020 | -0.023 | 20.937 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 625 | HOH | 0 | -0.028 | -0.029 | 31.888 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 626 | HOH | 0 | -0.022 | -0.031 | 16.212 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 627 | HOH | 0 | 0.030 | 0.017 | 32.587 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 629 | HOH | 0 | -0.044 | -0.044 | 40.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 631 | HOH | 0 | -0.036 | -0.029 | 26.520 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 633 | HOH | 0 | 0.007 | 0.001 | 13.986 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 634 | HOH | 0 | -0.003 | -0.003 | 51.415 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 635 | HOH | 0 | -0.010 | -0.013 | 45.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 636 | HOH | 0 | -0.009 | -0.010 | 25.468 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 637 | HOH | 0 | -0.004 | -0.002 | 32.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 641 | HOH | 0 | -0.036 | -0.020 | 20.358 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 645 | HOH | 0 | 0.010 | 0.004 | 16.266 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 646 | HOH | 0 | -0.017 | -0.020 | 18.350 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 647 | HOH | 0 | -0.036 | -0.023 | 39.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 649 | HOH | 0 | -0.002 | -0.013 | 50.899 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |