![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 43Q3N
Calculation Name: 7VK8-A-Xray89
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7VK8
Chain ID: A
Base Structure: X-ray
Registration Date: 2022-12-13
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 | 364 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4466226.237967 |
---|---|
FMO2-HF: Nuclear repulsion | 4340129.755427 |
FMO2-HF: Total energy | -126096.48254 |
FMO2-MP2: Total energy | -126450.190977 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F018442/ligand_interaction/ligand_F018442.png)
Ligand Interaction
![ligand interaction](./Kdata/F018442/ligand_interaction/ligand_interaction_F018442.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. |
-3.703 | 0.29 | 0.064 | -2.164 | -1.891 | 0.007 |
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 | 0.001 | 3.791 | -3.963 | -1.163 | -0.018 | -1.611 | -1.171 | 0.009 |
4 | A | 4 | ARG | 1 | 0.933 | 0.962 | 6.725 | 1.071 | 1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.834 | 0.913 | 10.017 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | 0.000 | 0.011 | 9.064 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.033 | 0.026 | 13.228 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.005 | -0.010 | 15.619 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.006 | -0.007 | 16.376 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.009 | -0.016 | 18.839 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.024 | 0.024 | 22.170 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.897 | 0.936 | 22.206 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.041 | 0.027 | 25.078 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.849 | -0.915 | 24.571 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.039 | 0.007 | 28.311 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.056 | -0.032 | 30.316 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.024 | 0.010 | 30.550 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.010 | -0.005 | 33.411 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.000 | 0.004 | 37.108 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | 0.004 | -0.001 | 39.416 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.024 | 0.001 | 42.016 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | 0.017 | 0.013 | 45.123 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.006 | 0.026 | 48.107 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.025 | 0.006 | 48.195 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.018 | 0.006 | 43.284 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.013 | 0.008 | 40.671 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.052 | -0.016 | 38.652 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.038 | -0.024 | 34.807 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.028 | 0.007 | 36.282 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.010 | -0.001 | 31.511 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.037 | -0.032 | 34.967 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.007 | -0.002 | 32.570 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.809 | -0.900 | 36.488 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.762 | -0.852 | 38.894 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.027 | -0.014 | 40.539 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.005 | 0.003 | 39.261 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.017 | 0.021 | 36.949 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.020 | 0.008 | 37.791 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.013 | 0.006 | 37.805 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.849 | 0.897 | 40.449 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.023 | -0.025 | 39.866 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.034 | 0.021 | 43.110 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.066 | -0.039 | 44.874 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.088 | -0.030 | 47.243 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.005 | -0.017 | 47.763 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.026 | 0.006 | 48.480 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.906 | -0.940 | 49.512 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.791 | -0.866 | 50.651 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.047 | -0.016 | 43.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | -0.014 | 0.014 | 48.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.051 | -0.045 | 50.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.012 | 0.027 | 49.155 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | -0.033 | -0.023 | 51.880 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.016 | -0.040 | 46.149 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.849 | -0.916 | 51.335 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.840 | -0.893 | 53.602 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.041 | -0.024 | 51.993 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.009 | -0.010 | 49.015 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.036 | 0.047 | 53.039 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.873 | 0.948 | 56.557 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.853 | 0.941 | 51.126 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.032 | 0.003 | 54.688 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.057 | 0.009 | 52.164 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | -0.039 | 0.010 | 51.805 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.011 | 0.005 | 52.233 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.031 | 0.013 | 46.463 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.004 | 0.004 | 46.647 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.041 | 0.014 | 41.333 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.010 | 0.001 | 41.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.026 | 0.011 | 38.553 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.033 | 0.011 | 38.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.005 | 0.005 | 38.839 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.017 | 0.014 | 41.515 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.025 | -0.015 | 42.618 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.006 | 0.009 | 41.400 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.883 | 0.934 | 45.690 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | -0.031 | -0.008 | 46.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.040 | -0.027 | 48.592 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.022 | -0.013 | 49.207 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.015 | 0.014 | 47.925 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.002 | 0.001 | 47.057 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.000 | 0.021 | 46.111 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | -0.007 | 0.006 | 41.108 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | 0.000 | -0.002 | 42.295 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.008 | -0.006 | 41.293 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.028 | -0.015 | 38.814 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | 0.011 | 0.007 | 41.942 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.891 | 0.952 | 41.774 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.005 | -0.021 | 43.054 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.886 | 0.949 | 43.965 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.002 | 0.002 | 42.820 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.840 | -0.927 | 46.012 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.066 | -0.029 | 43.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.023 | 0.002 | 41.103 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.012 | -0.001 | 34.538 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.002 | -0.006 | 36.679 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.853 | 0.914 | 31.342 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.021 | 0.006 | 31.696 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.034 | -0.003 | 28.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.934 | 0.949 | 28.211 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.037 | -0.012 | 28.338 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.973 | 0.973 | 27.625 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | -0.020 | -0.013 | 30.662 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.011 | -0.005 | 27.652 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.832 | 0.895 | 31.155 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.033 | -0.003 | 26.140 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.037 | 0.009 | 28.143 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | -0.007 | -0.007 | 27.516 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.071 | 0.038 | 24.754 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.005 | 0.004 | 22.592 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.027 | -0.024 | 18.526 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.026 | -0.004 | 21.283 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.033 | 0.016 | 19.288 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.004 | 0.007 | 21.643 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.000 | 0.002 | 23.900 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.032 | 0.033 | 25.896 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.025 | 0.008 | 28.294 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.054 | 0.015 | 30.842 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | 0.006 | -0.001 | 34.553 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.031 | 0.015 | 35.234 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.041 | -0.006 | 32.784 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.007 | -0.009 | 27.191 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.073 | -0.052 | 28.262 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.028 | 0.005 | 24.200 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.028 | -0.016 | 19.721 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.054 | -0.033 | 19.509 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.034 | 0.014 | 16.784 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.047 | -0.006 | 19.437 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.041 | 0.007 | 21.188 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.046 | 0.007 | 22.956 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.772 | 0.853 | 23.888 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.053 | 0.018 | 27.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.080 | -0.019 | 30.056 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | 0.010 | -0.013 | 31.557 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.026 | -0.011 | 31.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.000 | -0.008 | 27.258 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.870 | 0.931 | 26.245 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.047 | 0.029 | 25.978 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.025 | -0.012 | 27.179 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | 0.003 | 0.007 | 28.866 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.063 | 0.057 | 31.958 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.062 | 0.032 | 34.830 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.049 | 0.023 | 37.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.065 | -0.038 | 32.516 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.018 | 0.016 | 33.752 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.047 | 0.017 | 35.361 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.047 | -0.021 | 29.874 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | 0.000 | -0.004 | 28.393 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.020 | -0.014 | 26.141 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.044 | -0.035 | 21.507 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.048 | 0.002 | 21.081 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.041 | -0.019 | 20.012 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.913 | -0.952 | 20.016 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | NME | 0 | 0.016 | 0.032 | 19.209 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | ACE | 0 | 0.072 | 0.025 | 23.075 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | ASP | -1 | -0.854 | -0.875 | 22.488 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | CYS | 0 | -0.027 | 0.002 | 24.060 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | VAL | 0 | 0.007 | 0.012 | 24.314 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | SER | 0 | 0.006 | -0.005 | 25.365 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | PHE | 0 | 0.037 | 0.019 | 26.469 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | CYS | 0 | -0.012 | 0.022 | 27.029 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | TYR | 0 | 0.002 | 0.022 | 28.748 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | MET | 0 | 0.038 | 0.040 | 30.653 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | HIS | 0 | 0.049 | 0.047 | 31.922 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | HIS | 1 | 0.801 | 0.885 | 33.682 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | MET | 0 | 0.012 | 0.011 | 36.971 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | GLU | -1 | -0.837 | -0.885 | 34.707 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | LEU | 0 | -0.009 | 0.001 | 36.588 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | PRO | 0 | 0.030 | 0.005 | 38.093 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | THR | 0 | -0.016 | -0.005 | 36.613 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | GLY | 0 | 0.024 | 0.019 | 34.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | VAL | 0 | -0.020 | 0.009 | 31.686 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | HIS | 0 | 0.011 | -0.012 | 30.841 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | ALA | 0 | 0.040 | 0.012 | 32.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | GLY | 0 | -0.001 | -0.018 | 34.343 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | THR | 0 | -0.039 | -0.010 | 35.166 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | ASP | -1 | -0.727 | -0.845 | 33.456 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | LEU | 0 | -0.026 | -0.028 | 32.314 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | GLU | -1 | -0.920 | -0.939 | 35.643 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | GLY | 0 | -0.015 | 0.001 | 37.937 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | ASN | 0 | 0.002 | -0.015 | 38.365 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | PHE | 0 | 0.046 | 0.004 | 37.194 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 182 | TYR | 0 | -0.051 | -0.012 | 31.218 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 183 | GLY | 0 | 0.045 | 0.015 | 35.461 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 184 | PRO | 0 | -0.056 | -0.026 | 37.288 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 185 | PHE | 0 | -0.036 | -0.016 | 35.576 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 186 | VAL | 0 | 0.031 | 0.005 | 40.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 187 | ASP | -1 | -0.739 | -0.844 | 42.148 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 188 | ARG | 1 | 0.917 | 0.965 | 43.632 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 189 | GLN | 0 | 0.030 | 0.012 | 44.970 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 190 | THR | 0 | -0.013 | -0.015 | 45.630 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 191 | ALA | 0 | -0.006 | -0.008 | 44.619 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 192 | GLN | 0 | -0.015 | 0.011 | 41.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | ALA | 0 | 0.003 | 0.002 | 41.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 194 | ALA | 0 | 0.039 | 0.023 | 35.937 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 195 | GLY | 0 | 0.016 | 0.008 | 37.035 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 196 | THR | 0 | 0.012 | 0.001 | 35.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 197 | ASP | -1 | -0.832 | -0.896 | 29.345 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 198 | THR | 0 | 0.024 | 0.017 | 29.588 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 199 | THR | 0 | -0.034 | -0.021 | 23.685 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 200 | ILE | 0 | -0.029 | -0.005 | 22.812 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 201 | THR | 0 | 0.013 | -0.019 | 22.396 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 202 | VAL | 0 | 0.021 | 0.004 | 20.963 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 203 | ASN | 0 | 0.003 | -0.009 | 18.573 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 204 | VAL | 0 | 0.013 | 0.027 | 17.258 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 205 | LEU | 0 | -0.028 | -0.016 | 17.149 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 206 | ALA | 0 | 0.019 | 0.016 | 15.021 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 207 | TRP | 0 | -0.015 | -0.008 | 12.839 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 208 | LEU | 0 | 0.027 | 0.009 | 12.240 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 209 | TYR | 0 | -0.002 | -0.022 | 12.156 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 210 | ALA | 0 | 0.037 | 0.028 | 8.643 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 211 | ALA | 0 | 0.021 | 0.008 | 7.538 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 212 | VAL | 0 | -0.011 | -0.004 | 8.204 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 213 | ILE | 0 | -0.058 | -0.025 | 5.388 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 214 | ASN | 0 | -0.096 | -0.068 | 3.322 | -0.843 | 0.206 | 0.081 | -0.507 | -0.622 | -0.002 |
216 | A | 215 | GLY | 0 | -0.033 | -0.004 | 4.645 | 1.202 | 1.228 | -0.001 | 0.000 | -0.024 | 0.000 |
217 | A | 216 | ASP | -1 | -0.834 | -0.914 | 7.215 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 217 | ARG | 1 | 0.912 | 0.949 | 8.208 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 218 | TRP | 0 | -0.031 | -0.023 | 12.930 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 219 | PHE | 0 | 0.001 | 0.001 | 12.973 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 220 | LEU | 0 | -0.035 | -0.010 | 14.200 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 221 | ASN | 0 | 0.040 | 0.022 | 18.067 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 222 | ARG | 1 | 0.931 | 0.966 | 21.826 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 223 | PHE | 0 | -0.073 | -0.026 | 24.810 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 224 | THR | 0 | 0.043 | 0.009 | 25.240 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 225 | THR | 0 | -0.052 | -0.039 | 26.542 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 226 | THR | 0 | 0.012 | 0.005 | 28.588 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 227 | LEU | 0 | 0.072 | 0.026 | 28.200 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 228 | ASN | 0 | 0.006 | 0.010 | 30.468 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 229 | ASP | -1 | -0.837 | -0.886 | 31.660 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 230 | PHE | 0 | 0.035 | 0.022 | 24.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 231 | ASN | 0 | 0.024 | -0.005 | 29.458 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 232 | LEU | 0 | 0.001 | 0.020 | 31.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 233 | VAL | 0 | 0.012 | 0.014 | 29.379 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 234 | ALA | 0 | 0.022 | 0.009 | 28.337 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 235 | MET | 0 | 0.041 | 0.029 | 29.831 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 236 | LYS | 1 | 0.919 | 0.973 | 33.188 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 237 | TYR | 0 | -0.058 | -0.027 | 28.941 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 238 | ASN | 0 | -0.051 | -0.016 | 29.938 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 239 | TYR | 0 | 0.024 | -0.001 | 23.201 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 240 | GLU | -1 | -0.810 | -0.852 | 27.067 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 241 | PRO | 0 | -0.011 | -0.006 | 28.589 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 242 | LEU | 0 | -0.009 | -0.009 | 24.143 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 243 | THR | 0 | 0.020 | -0.017 | 27.900 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 244 | GLN | 0 | 0.015 | -0.013 | 27.565 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 245 | ASP | -1 | -0.733 | -0.818 | 27.349 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 246 | HIS | 0 | 0.018 | 0.016 | 24.088 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 247 | VAL | 0 | -0.019 | -0.008 | 22.894 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 248 | ASP | -1 | -0.844 | -0.918 | 22.927 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 249 | ILE | 0 | -0.053 | -0.023 | 20.293 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 250 | LEU | 0 | -0.047 | -0.021 | 17.850 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 251 | GLY | 0 | 0.022 | 0.021 | 18.649 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 252 | PRO | 0 | -0.005 | -0.019 | 16.157 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 253 | LEU | 0 | 0.021 | 0.013 | 12.385 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 254 | SER | 0 | -0.034 | -0.010 | 14.913 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 255 | ALA | 0 | -0.027 | -0.019 | 17.305 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 256 | GLN | 0 | -0.060 | -0.032 | 9.845 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 257 | THR | 0 | -0.011 | -0.028 | 11.112 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 258 | GLY | 0 | -0.001 | 0.018 | 13.584 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 259 | ILE | 0 | -0.008 | 0.008 | 14.310 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 260 | ALA | 0 | 0.049 | 0.041 | 17.836 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 261 | VAL | 0 | 0.064 | 0.023 | 20.323 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 262 | LEU | 0 | 0.011 | -0.005 | 21.541 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 263 | ASP | -1 | -0.814 | -0.904 | 21.509 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 264 | MET | 0 | -0.029 | 0.003 | 14.588 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 265 | CYS | 0 | -0.059 | -0.036 | 19.881 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 266 | ALA | 0 | -0.002 | 0.005 | 22.939 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 267 | SER | 0 | 0.008 | 0.006 | 19.553 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 268 | LEU | 0 | 0.000 | 0.004 | 20.613 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 269 | LYS | 1 | 0.828 | 0.917 | 22.007 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 270 | GLU | -1 | -0.892 | -0.958 | 24.176 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 271 | LEU | 0 | -0.015 | -0.002 | 18.474 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 272 | LEU | 0 | -0.055 | -0.020 | 23.176 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 273 | GLN | 0 | -0.025 | -0.002 | 25.884 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 274 | ASN | 0 | -0.028 | -0.022 | 26.498 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 275 | GLY | 0 | 0.010 | 0.028 | 25.076 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 276 | MET | 0 | 0.006 | -0.008 | 17.690 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 277 | ASN | 0 | -0.069 | -0.036 | 21.307 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 278 | GLY | 0 | 0.009 | 0.011 | 22.589 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 279 | ARG | 1 | 0.897 | 0.959 | 15.863 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 280 | THR | 0 | 0.005 | -0.005 | 14.029 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 281 | ILE | 0 | -0.020 | -0.002 | 12.458 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 282 | LEU | 0 | -0.016 | -0.015 | 7.453 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 283 | GLY | 0 | -0.018 | 0.007 | 10.513 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 284 | SER | 0 | 0.014 | 0.024 | 12.783 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 285 | ALA | 0 | 0.014 | -0.007 | 15.936 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 286 | LEU | 0 | -0.027 | -0.011 | 18.672 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 287 | LEU | 0 | 0.009 | 0.000 | 18.219 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 288 | GLU | -1 | -0.829 | -0.898 | 15.412 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 289 | ASP | -1 | -0.747 | -0.833 | 18.151 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 290 | GLU | -1 | -0.777 | -0.883 | 18.301 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 291 | PHE | 0 | -0.024 | -0.018 | 12.241 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 292 | THR | 0 | 0.001 | 0.002 | 15.960 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 293 | PRO | 0 | 0.044 | -0.006 | 15.606 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 294 | PHE | 0 | 0.022 | 0.005 | 15.046 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 295 | ASP | -1 | -0.743 | -0.830 | 14.003 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 296 | VAL | 0 | 0.001 | 0.004 | 9.911 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 297 | VAL | 0 | 0.027 | 0.018 | 9.832 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 298 | ARG | 1 | 0.833 | 0.901 | 10.791 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 299 | GLN | 0 | -0.016 | -0.009 | 6.807 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 300 | CYS | 0 | -0.063 | -0.039 | 5.698 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 301 | SER | 0 | -0.017 | 0.000 | 6.596 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 302 | GLY | 0 | -0.012 | 0.012 | 8.268 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 303 | VAL | 0 | -0.018 | 0.003 | 8.870 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 304 | THR | 0 | 0.004 | -0.001 | 12.617 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 305 | PHE | 0 | -0.057 | -0.024 | 14.642 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 306 | GLN | -1 | -0.901 | -0.936 | 18.325 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 402 | HOH | 0 | 0.000 | -0.027 | 55.494 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 403 | HOH | 0 | -0.018 | -0.031 | 46.736 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 404 | HOH | 0 | -0.034 | -0.036 | 35.338 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 405 | HOH | 0 | -0.024 | -0.032 | 25.426 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 407 | HOH | 0 | 0.037 | 0.022 | 33.218 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 408 | HOH | 0 | 0.010 | -0.001 | 28.347 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 409 | HOH | 0 | -0.037 | -0.035 | 16.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 410 | HOH | 0 | 0.031 | 0.017 | 23.247 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 411 | HOH | 0 | -0.031 | -0.039 | 49.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 412 | HOH | 0 | -0.017 | 0.002 | 43.200 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 413 | HOH | 0 | -0.062 | -0.043 | 40.745 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 414 | HOH | 0 | -0.024 | -0.062 | 20.748 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 415 | HOH | 0 | -0.049 | -0.040 | 26.586 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 416 | HOH | 0 | -0.074 | -0.061 | 35.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 417 | HOH | 0 | -0.021 | -0.025 | 16.430 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 418 | HOH | 0 | -0.038 | -0.030 | 18.135 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 419 | HOH | 0 | -0.021 | -0.044 | 16.799 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 420 | HOH | 0 | -0.007 | 0.000 | 15.201 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 421 | HOH | 0 | -0.041 | -0.026 | 9.467 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 422 | HOH | 0 | -0.030 | -0.030 | 31.195 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 423 | HOH | 0 | -0.014 | -0.017 | 24.488 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 424 | HOH | 0 | 0.000 | -0.023 | 25.668 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 425 | HOH | 0 | 0.007 | -0.006 | 3.800 | 0.434 | 0.552 | 0.002 | -0.046 | -0.074 | 0.000 |
331 | A | 426 | HOH | 0 | -0.010 | -0.011 | 24.456 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 427 | HOH | 0 | -0.043 | -0.039 | 53.905 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 429 | HOH | 0 | -0.020 | -0.021 | 24.652 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 430 | HOH | 0 | -0.026 | -0.028 | 31.843 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 431 | HOH | 0 | -0.044 | -0.043 | 43.849 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 432 | HOH | 0 | 0.014 | 0.012 | 27.960 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 433 | HOH | 0 | -0.025 | -0.024 | 48.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 434 | HOH | 0 | -0.033 | -0.028 | 31.601 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 435 | HOH | 0 | 0.019 | 0.001 | 39.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 436 | HOH | 0 | -0.001 | -0.007 | 29.768 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 437 | HOH | 0 | -0.058 | -0.050 | 27.328 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 438 | HOH | 0 | -0.054 | -0.038 | 37.043 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 439 | HOH | 0 | 0.011 | -0.004 | 32.646 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 440 | HOH | 0 | -0.053 | -0.041 | 26.219 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 441 | HOH | 0 | -0.057 | -0.049 | 32.289 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 443 | HOH | 0 | -0.051 | -0.036 | 44.854 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 445 | HOH | 0 | 0.022 | 0.016 | 11.748 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 447 | HOH | 0 | -0.073 | -0.046 | 39.942 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 448 | HOH | 0 | 0.006 | 0.003 | 33.816 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 449 | HOH | 0 | 0.011 | 0.006 | 37.752 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 451 | HOH | 0 | -0.030 | -0.025 | 34.612 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 452 | HOH | 0 | -0.021 | -0.011 | 13.965 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 453 | HOH | 0 | -0.028 | -0.038 | 53.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 454 | HOH | 0 | 0.012 | 0.006 | 29.060 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 455 | HOH | 0 | -0.048 | -0.034 | 35.769 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 458 | HOH | 0 | -0.039 | -0.025 | 31.834 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 459 | HOH | 0 | -0.043 | -0.031 | 20.196 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 461 | HOH | 0 | -0.027 | -0.019 | 53.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 462 | HOH | 0 | -0.010 | -0.006 | 31.198 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 463 | HOH | 0 | -0.026 | -0.020 | 32.016 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 464 | HOH | 0 | 0.007 | 0.002 | 28.640 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 465 | HOH | 0 | -0.002 | -0.001 | 50.721 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 466 | HOH | 0 | -0.033 | -0.026 | 51.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 467 | HOH | 0 | -0.009 | -0.004 | 31.557 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |