![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: MMYYZ
Calculation Name: 7JP1-A-Xray89
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7JP1
Chain ID: A
Base Structure: X-ray
Registration Date: 2020-11-16
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 | 344 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4466859.045573 |
---|---|
FMO2-HF: Nuclear repulsion | 4341904.721127 |
FMO2-HF: Total energy | -124954.324446 |
FMO2-MP2: Total energy | -125305.884738 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F013889/ligand_interaction/ligand_F013889.png)
Ligand Interaction
![ligand interaction](./Kdata/F013889/ligand_interaction/ligand_interaction_F013889.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. |
-7.77 | -3.458 | 0.68 | -2.433 | -2.557 | -0.008 |
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 | 0.015 | -0.004 | 3.633 | -3.149 | -1.131 | 0.015 | -1.116 | -0.916 | 0.005 |
4 | A | 4 | ARG | 1 | 0.932 | 0.956 | 6.331 | 1.702 | 1.702 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.887 | 0.940 | 9.711 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.033 | 0.004 | 8.387 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.018 | 0.014 | 13.257 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.019 | -0.021 | 15.473 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.029 | 0.007 | 16.304 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.013 | -0.010 | 18.720 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.045 | 0.038 | 22.275 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.786 | 0.878 | 23.177 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.031 | 0.016 | 25.153 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.847 | -0.907 | 24.104 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.062 | -0.025 | 28.242 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.033 | -0.015 | 30.132 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.055 | 0.018 | 30.405 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.021 | -0.012 | 33.274 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.014 | -0.008 | 36.854 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.013 | -0.017 | 39.294 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.028 | 0.021 | 42.039 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.066 | -0.024 | 45.115 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.002 | 0.006 | 48.026 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.007 | -0.018 | 48.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.033 | 0.003 | 43.868 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.002 | -0.002 | 40.631 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.042 | -0.013 | 38.511 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.036 | -0.025 | 34.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.028 | 0.012 | 36.608 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.013 | -0.010 | 31.058 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.005 | -0.013 | 34.955 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.005 | 0.001 | 31.857 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.742 | -0.834 | 35.906 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.836 | -0.899 | 38.527 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.017 | -0.006 | 40.033 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.001 | -0.003 | 38.605 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.040 | -0.026 | 36.640 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.014 | -0.003 | 37.716 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.048 | 0.026 | 37.488 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.844 | 0.909 | 40.141 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.043 | -0.042 | 39.361 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.037 | 0.009 | 42.851 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.058 | -0.031 | 44.420 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.068 | -0.017 | 46.587 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | -0.007 | -0.024 | 47.578 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.031 | -0.016 | 47.408 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.973 | -0.979 | 48.442 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.783 | -0.868 | 49.974 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.003 | 0.002 | 43.393 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.021 | 0.034 | 47.345 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.092 | -0.053 | 49.549 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.008 | 0.036 | 47.451 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | -0.013 | -0.016 | 50.660 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.030 | -0.024 | 45.306 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.799 | -0.890 | 50.515 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.841 | -0.908 | 53.212 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.091 | -0.064 | 50.775 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.017 | -0.012 | 49.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.035 | 0.021 | 52.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.833 | 0.932 | 55.878 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.871 | 0.948 | 50.653 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.023 | 0.008 | 53.841 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.034 | 0.018 | 51.017 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.011 | -0.002 | 50.619 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.022 | -0.009 | 51.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.017 | 0.012 | 46.310 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.012 | 0.008 | 46.831 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.028 | 0.018 | 41.307 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.009 | 0.011 | 41.326 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.051 | 0.021 | 38.095 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.012 | 0.010 | 38.180 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.028 | -0.025 | 39.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.002 | 0.010 | 42.060 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.013 | -0.019 | 42.975 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.007 | 0.006 | 40.856 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.933 | 0.979 | 45.103 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.030 | 0.019 | 46.075 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.057 | -0.043 | 48.376 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.009 | -0.006 | 49.136 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.020 | 0.002 | 47.486 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.016 | 0.008 | 46.799 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | -0.027 | 0.003 | 45.845 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.027 | 0.019 | 41.149 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.032 | -0.021 | 41.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.014 | 0.009 | 40.540 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.008 | 0.014 | 37.975 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.039 | -0.023 | 41.368 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.896 | 0.958 | 41.211 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.020 | -0.006 | 42.774 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.840 | 0.927 | 43.475 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.000 | -0.010 | 42.187 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.886 | -0.958 | 45.431 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.063 | -0.019 | 42.009 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.011 | -0.006 | 40.280 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.006 | -0.011 | 33.973 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.000 | 0.013 | 36.652 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.907 | 0.958 | 31.277 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.016 | 0.011 | 31.497 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.035 | -0.001 | 27.945 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.866 | 0.902 | 27.726 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.040 | -0.041 | 28.430 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.863 | 0.933 | 26.183 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.000 | 0.007 | 30.211 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.005 | -0.011 | 27.403 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.831 | 0.895 | 30.541 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.065 | -0.028 | 25.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.028 | -0.001 | 27.227 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.026 | -0.002 | 26.740 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.043 | 0.027 | 23.780 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.004 | 0.008 | 21.973 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.038 | -0.040 | 17.820 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.005 | 0.006 | 20.844 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.016 | 0.010 | 19.183 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.009 | 0.011 | 21.395 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.009 | 0.015 | 23.670 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.048 | 0.043 | 25.740 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.042 | -0.018 | 28.157 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.033 | 0.009 | 30.469 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.003 | -0.010 | 34.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.021 | 0.013 | 35.075 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.058 | -0.013 | 32.655 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.011 | -0.015 | 27.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.081 | -0.022 | 27.995 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.030 | -0.001 | 23.901 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.025 | -0.010 | 19.380 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.001 | -0.006 | 19.384 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.012 | 0.011 | 16.360 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.015 | 0.000 | 19.023 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.003 | 0.003 | 21.038 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | 0.032 | 0.050 | 22.739 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.733 | 0.831 | 22.593 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.046 | 0.017 | 26.330 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.045 | 0.014 | 29.376 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | 0.023 | -0.004 | 30.840 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.029 | -0.012 | 30.759 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.009 | -0.006 | 26.406 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.877 | 0.925 | 24.737 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.038 | 0.016 | 24.935 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.021 | -0.016 | 25.998 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.023 | -0.015 | 27.732 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.056 | 0.044 | 31.134 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.039 | 0.016 | 34.226 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.074 | 0.038 | 37.022 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.016 | -0.014 | 32.191 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.022 | 0.006 | 33.604 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.066 | 0.014 | 35.128 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.050 | -0.022 | 29.664 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.009 | -0.011 | 28.248 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.010 | -0.015 | 25.815 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.035 | -0.038 | 21.619 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.011 | -0.009 | 20.678 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.044 | -0.016 | 19.842 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.792 | -0.894 | 19.714 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.021 | -0.004 | 18.817 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.780 | -0.879 | 21.055 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.040 | -0.003 | 24.131 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.005 | -0.005 | 24.422 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.018 | 0.000 | 25.105 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.078 | 0.031 | 26.127 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | -0.021 | 0.007 | 26.389 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.007 | 0.023 | 28.277 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.010 | 0.026 | 30.107 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.034 | 0.016 | 31.355 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 0 | -0.009 | 0.004 | 33.118 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | -0.030 | -0.006 | 35.646 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.858 | -0.915 | 33.698 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.007 | 0.004 | 35.493 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PRO | 0 | 0.011 | -0.016 | 36.898 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.028 | -0.012 | 35.072 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.018 | 0.021 | 33.664 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.050 | -0.009 | 30.314 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.026 | -0.035 | 29.947 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | 0.059 | 0.030 | 31.858 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.024 | 0.001 | 33.631 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.026 | 0.001 | 34.390 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.723 | -0.840 | 32.785 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.037 | -0.031 | 31.645 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.958 | -0.971 | 35.162 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.015 | 0.010 | 37.385 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.028 | -0.024 | 37.718 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.057 | 0.006 | 36.533 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.080 | -0.020 | 30.634 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.049 | 0.014 | 34.536 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.042 | -0.026 | 36.260 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.036 | -0.002 | 34.644 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.023 | 0.014 | 39.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.712 | -0.792 | 41.373 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.897 | 0.938 | 42.586 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | -0.003 | 0.001 | 43.650 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | -0.007 | -0.017 | 44.265 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | -0.009 | -0.004 | 43.677 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.004 | -0.005 | 40.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | -0.008 | 0.005 | 39.444 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.021 | 0.012 | 34.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.008 | 0.006 | 35.947 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.011 | -0.007 | 32.193 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.842 | -0.894 | 27.977 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.023 | -0.041 | 28.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.044 | -0.024 | 22.708 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | 0.001 | 0.008 | 21.955 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.001 | -0.032 | 21.435 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.024 | 0.006 | 20.179 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.019 | 0.015 | 17.896 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.006 | 0.021 | 16.566 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.007 | -0.007 | 16.329 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.019 | 0.013 | 14.578 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.022 | -0.013 | 11.929 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | -0.001 | -0.008 | 11.641 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.021 | -0.036 | 12.277 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.039 | 0.028 | 8.188 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | 0.005 | -0.006 | 7.312 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.041 | -0.016 | 7.916 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.046 | -0.017 | 5.297 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.062 | -0.045 | 2.794 | -3.760 | -1.527 | 0.666 | -1.303 | -1.596 | -0.013 |
215 | A | 215 | GLY | 0 | 0.015 | 0.027 | 4.487 | 0.660 | 0.721 | -0.001 | -0.014 | -0.045 | 0.000 |
216 | A | 216 | ASP | -1 | -0.850 | -0.917 | 7.044 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.944 | 0.949 | 9.535 | -0.763 | -0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.025 | -0.017 | 12.613 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.014 | 0.011 | 12.177 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | 0.038 | 0.037 | 14.124 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.019 | 0.006 | 17.682 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.859 | 0.907 | 20.212 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.004 | 0.010 | 24.124 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.035 | -0.015 | 24.521 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.046 | -0.023 | 26.308 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | -0.003 | -0.009 | 28.672 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.056 | 0.021 | 27.632 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | 0.007 | 0.000 | 29.977 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.827 | -0.876 | 31.811 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | -0.021 | -0.020 | 24.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.015 | -0.008 | 29.341 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | 0.015 | 0.017 | 31.067 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.051 | -0.022 | 29.111 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.012 | -0.003 | 28.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.032 | 0.013 | 29.356 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.902 | 0.973 | 32.526 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.048 | -0.033 | 28.166 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.032 | -0.007 | 29.023 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.017 | 0.000 | 22.524 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.841 | -0.885 | 26.550 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.002 | 0.005 | 27.630 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.028 | -0.009 | 23.455 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.028 | -0.009 | 27.404 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.003 | -0.024 | 27.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.788 | -0.868 | 27.148 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.014 | 0.006 | 23.674 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.021 | -0.007 | 22.600 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.857 | -0.919 | 22.717 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.020 | 0.003 | 19.951 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | 0.003 | 0.009 | 17.402 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.037 | 0.034 | 18.196 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.047 | -0.037 | 16.483 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.032 | 0.029 | 11.781 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.044 | -0.025 | 14.685 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.033 | -0.026 | 17.164 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.042 | -0.017 | 9.796 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.045 | -0.041 | 11.381 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.008 | 0.022 | 13.811 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.020 | 0.006 | 14.930 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.087 | 0.066 | 18.251 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.049 | 0.015 | 20.158 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.001 | -0.002 | 21.413 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.785 | -0.879 | 21.345 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.043 | 0.000 | 14.808 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.038 | -0.022 | 19.942 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.031 | 0.027 | 22.985 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.005 | 0.009 | 19.153 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | 0.025 | 0.015 | 20.203 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.899 | 0.951 | 21.574 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.833 | -0.908 | 23.287 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.032 | -0.006 | 17.977 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.056 | -0.025 | 22.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.053 | -0.021 | 25.373 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.048 | -0.024 | 25.303 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.037 | 0.037 | 24.284 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.018 | -0.017 | 16.978 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.072 | -0.038 | 20.502 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.019 | 0.010 | 21.578 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.871 | 0.959 | 16.691 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | -0.019 | -0.011 | 13.986 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.009 | 0.005 | 11.988 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | -0.003 | 0.003 | 6.619 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.024 | -0.003 | 9.614 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | 0.012 | -0.002 | 12.067 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | -0.018 | -0.029 | 15.108 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.026 | -0.011 | 17.825 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | -0.007 | -0.022 | 17.370 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.793 | -0.817 | 14.550 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.723 | -0.815 | 17.110 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.794 | -0.885 | 17.622 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.024 | -0.001 | 11.892 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.019 | 0.006 | 15.435 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.038 | -0.008 | 14.913 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.019 | 0.011 | 14.414 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.733 | -0.802 | 13.514 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | 0.004 | 0.002 | 9.470 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.044 | 0.029 | 9.555 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.919 | 0.962 | 10.639 | 0.804 | 0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.044 | -0.044 | 7.023 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.055 | -0.033 | 5.919 | -0.773 | -0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.054 | -0.028 | 6.851 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.030 | 0.004 | 8.656 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.024 | -0.014 | 9.096 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | 0 | -0.034 | -0.014 | 12.820 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | PHE | 0 | -0.070 | -0.045 | 14.498 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | GLN | -1 | -0.828 | -0.901 | 18.508 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 401 | HOH | 0 | 0.006 | -0.025 | 17.232 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 413 | HOH | 0 | -0.017 | -0.027 | 16.499 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 419 | HOH | 0 | -0.008 | -0.026 | 28.875 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 420 | HOH | 0 | -0.032 | -0.028 | 53.063 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 430 | HOH | 0 | -0.005 | -0.009 | 37.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 445 | HOH | 0 | -0.029 | -0.034 | 37.373 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 447 | HOH | 0 | -0.005 | -0.002 | 37.766 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 448 | HOH | 0 | -0.067 | -0.055 | 21.009 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 450 | HOH | 0 | -0.038 | -0.044 | 23.578 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 451 | HOH | 0 | -0.050 | -0.049 | 37.609 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 452 | HOH | 0 | -0.057 | -0.047 | 20.096 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 454 | HOH | 0 | -0.024 | -0.012 | 11.928 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 458 | HOH | 0 | -0.024 | -0.024 | 43.736 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 461 | HOH | 0 | -0.042 | -0.041 | 48.223 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 463 | HOH | 0 | -0.021 | -0.038 | 15.845 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 465 | HOH | 0 | -0.044 | -0.038 | 29.488 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 466 | HOH | 0 | -0.029 | -0.048 | 16.060 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 468 | HOH | 0 | -0.039 | -0.030 | 28.662 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 471 | HOH | 0 | -0.019 | -0.026 | 33.209 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 477 | HOH | 0 | -0.040 | -0.036 | 40.833 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 478 | HOH | 0 | -0.020 | -0.024 | 21.612 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 479 | HOH | 0 | -0.013 | -0.018 | 35.031 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 481 | HOH | 0 | -0.015 | -0.051 | 42.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 482 | HOH | 0 | -0.072 | -0.065 | 25.701 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 483 | HOH | 0 | -0.013 | -0.008 | 13.728 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 484 | HOH | 0 | -0.006 | -0.010 | 11.433 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 485 | HOH | 0 | 0.033 | 0.020 | 50.508 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 488 | HOH | 0 | -0.045 | -0.036 | 34.291 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 489 | HOH | 0 | -0.029 | -0.030 | 31.564 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 491 | HOH | 0 | 0.004 | -0.008 | 41.137 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 496 | HOH | 0 | -0.034 | -0.029 | 23.150 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 503 | HOH | 0 | 0.001 | -0.007 | 25.418 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 504 | HOH | 0 | 0.055 | 0.035 | 30.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 505 | HOH | 0 | 0.002 | -0.001 | 32.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 506 | HOH | 0 | 0.030 | 0.018 | 22.179 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 514 | HOH | 0 | 0.005 | -0.003 | 41.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 522 | HOH | 0 | -0.005 | -0.008 | 24.958 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 525 | HOH | 0 | -0.019 | -0.019 | 17.762 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |