![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 82G5Y
Calculation Name: 7B5Z-A-Xray89
Preferred Name:
Target Type:
Ligand Name: 2-(1h-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one
ligand 3-letter code: SYH
PDB ID: 7B5Z
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 | 344 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4502955.672502 |
---|---|
FMO2-HF: Nuclear repulsion | 4377621.975638 |
FMO2-HF: Total energy | -125333.696864 |
FMO2-MP2: Total energy | -125686.626866 |
3D Structure
Ligand structure
SYH
![ligand structure](./Kdata/F018476/ligand_interaction/ligand_F018476.png)
Ligand Interaction
![ligand interaction](./Kdata/F018476/ligand_interaction/ligand_interaction_F018476.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. |
-85.361 | -61.302 | 53.213 | -21.442 | -55.831 | -0.015 |
Interactive mode: IFIE and PIEDA for fragment #344(A:405:SYH)
Summations of interaction energy for
fragment #344(A:405:SYH)
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. |
-85.361 | -61.302 | 53.213 | -21.442 | -55.831 | 0.015 |
Interaction energy analysis for fragmet #344(A:405:SYH)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 1 | SER | 0 | -0.008 | 0.000 | 34.786 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.046 | -0.024 | 31.625 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | -0.006 | -0.010 | 26.260 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.942 | 0.958 | 23.842 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.819 | 0.890 | 17.873 | -0.882 | -0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.051 | -0.014 | 20.577 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.020 | 0.014 | 18.397 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.000 | -0.006 | 20.129 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | -0.009 | -0.007 | 20.700 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.022 | -0.023 | 18.387 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.022 | 0.023 | 20.081 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.883 | 0.941 | 22.473 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.050 | 0.031 | 16.275 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.851 | -0.912 | 18.094 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.079 | -0.026 | 19.142 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.023 | -0.012 | 18.683 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.043 | 0.019 | 12.783 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.021 | -0.016 | 15.657 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.021 | -0.004 | 13.765 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.005 | -0.013 | 12.017 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.006 | -0.018 | 11.819 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.017 | 0.011 | 10.946 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.031 | -0.014 | 11.625 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.001 | -0.014 | 10.269 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.017 | 0.016 | 6.537 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.018 | 0.012 | 9.528 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.043 | -0.011 | 5.693 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.038 | -0.023 | 8.299 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.019 | 0.005 | 10.535 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.001 | 0.005 | 13.283 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.022 | -0.019 | 15.960 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.003 | 0.002 | 19.453 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.784 | -0.884 | 21.996 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.848 | -0.912 | 24.405 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.023 | -0.011 | 18.759 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.003 | -0.002 | 15.570 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.003 | 0.010 | 14.449 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.006 | -0.007 | 10.048 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.042 | 0.022 | 5.762 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.852 | 0.903 | 6.646 | 0.902 | 0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.051 | -0.038 | 2.730 | -4.127 | -2.225 | 4.965 | -1.369 | -5.498 | -0.011 |
42 | A | 42 | VAL | 0 | 0.011 | 0.009 | 4.607 | -0.465 | -0.371 | -0.001 | -0.008 | -0.086 | 0.000 |
43 | A | 43 | ILE | 0 | -0.048 | -0.034 | 7.194 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.066 | -0.017 | 3.459 | 0.400 | 0.630 | 0.007 | -0.020 | -0.217 | 0.000 |
45 | A | 45 | THR | 0 | -0.032 | -0.040 | 6.716 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.041 | -0.017 | 6.906 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.944 | -0.957 | 8.190 | -1.201 | -1.201 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.843 | -0.902 | 6.387 | -1.869 | -1.869 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.010 | 0.002 | 2.247 | -1.086 | -1.390 | 5.622 | -1.070 | -4.248 | 0.011 |
50 | A | 50 | LEU | 0 | 0.006 | 0.003 | 3.077 | -1.741 | -0.640 | 0.130 | -0.569 | -0.662 | -0.006 |
51 | A | 51 | ASN | 0 | -0.039 | -0.034 | 5.730 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.042 | 0.047 | 3.421 | -0.044 | 0.285 | 0.012 | -0.050 | -0.291 | 0.000 |
53 | A | 53 | ASN | 0 | -0.013 | -0.002 | 6.602 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.037 | -0.033 | 3.184 | -1.393 | -0.649 | 0.060 | -0.285 | -0.519 | -0.001 |
55 | A | 55 | GLU | -1 | -0.901 | -0.945 | 9.225 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.844 | -0.921 | 12.820 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.114 | -0.071 | 7.641 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.029 | -0.013 | 11.748 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.006 | 0.020 | 13.262 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.873 | 0.949 | 12.364 | 1.158 | 1.158 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.841 | 0.947 | 11.821 | 1.356 | 1.356 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.030 | 0.003 | 16.667 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.007 | 0.017 | 18.606 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.033 | 0.024 | 19.587 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.047 | -0.025 | 16.626 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.000 | 0.004 | 12.209 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.004 | 0.004 | 16.084 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.022 | 0.011 | 16.326 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.044 | -0.027 | 17.879 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.075 | 0.041 | 18.612 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.018 | 0.010 | 20.241 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.005 | -0.010 | 21.881 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.039 | -0.005 | 24.469 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | 0.039 | 0.030 | 21.071 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.014 | 0.012 | 20.722 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.925 | 0.970 | 22.600 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.007 | 0.008 | 18.757 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.045 | -0.039 | 21.978 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.013 | -0.009 | 21.770 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.022 | -0.001 | 16.366 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.034 | 0.001 | 17.018 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.013 | 0.017 | 11.206 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | -0.007 | 0.000 | 14.027 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.033 | -0.012 | 13.159 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.047 | -0.021 | 7.537 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.003 | 0.009 | 8.449 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.021 | -0.013 | 10.185 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.887 | 0.941 | 12.661 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.004 | -0.015 | 14.277 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.855 | 0.931 | 17.797 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | -0.001 | -0.013 | 20.670 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.880 | -0.937 | 23.323 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.043 | -0.021 | 26.029 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.022 | -0.001 | 25.817 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.028 | -0.017 | 22.132 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.008 | -0.004 | 25.585 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.887 | 0.939 | 24.224 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.009 | 0.015 | 24.199 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.040 | -0.006 | 22.937 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.921 | 0.933 | 25.940 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.058 | -0.048 | 22.185 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.855 | 0.878 | 23.343 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.000 | 0.003 | 18.929 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.013 | -0.002 | 20.085 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.825 | 0.904 | 14.776 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.034 | -0.018 | 16.406 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.031 | 0.006 | 19.747 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.025 | 0.013 | 19.109 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.024 | 0.005 | 19.485 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.044 | -0.009 | 20.572 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.027 | -0.032 | 18.373 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.005 | 0.004 | 12.302 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.025 | 0.016 | 16.251 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | -0.002 | 0.001 | 9.639 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.002 | 0.011 | 12.926 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.030 | 0.031 | 9.085 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.029 | -0.008 | 9.536 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.050 | 0.017 | 6.318 | 0.753 | 0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.010 | -0.005 | 10.809 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.040 | 0.023 | 12.601 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.068 | -0.021 | 14.136 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.010 | -0.019 | 13.774 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.072 | -0.019 | 11.738 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.028 | -0.001 | 13.488 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.017 | -0.006 | 13.723 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | 0.012 | 0.014 | 8.403 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.054 | 0.031 | 15.115 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.057 | -0.015 | 13.200 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.040 | 0.013 | 15.566 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.013 | 0.024 | 13.268 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.730 | 0.840 | 14.602 | -1.296 | -1.296 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.021 | 0.008 | 16.990 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.005 | 0.020 | 15.539 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | 0.018 | -0.003 | 14.320 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.024 | -0.012 | 11.303 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.010 | 0.000 | 8.750 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.908 | 0.964 | 9.730 | -0.966 | -0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.018 | 0.014 | 8.034 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.029 | -0.021 | 6.686 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.025 | -0.018 | 3.306 | -1.016 | 0.238 | 0.136 | -0.367 | -1.023 | 0.003 |
141 | A | 141 | LEU | 0 | 0.057 | 0.039 | 2.479 | -7.381 | -5.142 | 1.309 | -1.230 | -2.317 | -0.012 |
142 | A | 142 | ASN | 0 | 0.044 | 0.014 | 3.447 | -0.025 | 3.161 | 0.538 | -1.024 | -2.701 | 0.007 |
143 | A | 143 | GLY | 0 | 0.034 | 0.020 | 4.449 | -1.363 | -0.915 | 0.021 | -0.098 | -0.371 | 0.001 |
144 | A | 144 | SER | 0 | -0.027 | -0.019 | 3.785 | 0.262 | 0.897 | 0.011 | -0.122 | -0.524 | 0.001 |
145 | A | 145 | CYS | 0 | -0.040 | -0.003 | 2.486 | -6.498 | -7.017 | 6.330 | -1.942 | -3.869 | 0.011 |
146 | A | 146 | GLY | 0 | 0.066 | 0.016 | 5.180 | -1.638 | -1.484 | -0.001 | -0.013 | -0.141 | 0.000 |
147 | A | 147 | SER | 0 | -0.049 | -0.020 | 7.726 | -0.642 | -0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.001 | -0.008 | 9.351 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.030 | -0.029 | 11.981 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.037 | -0.033 | 13.853 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.002 | -0.016 | 17.602 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.055 | -0.020 | 21.019 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.931 | -0.962 | 24.127 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.027 | 0.010 | 27.686 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.842 | -0.931 | 29.228 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYM | -1 | -0.884 | -0.866 | 26.996 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.009 | 0.002 | 20.463 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.019 | -0.011 | 21.893 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.051 | 0.009 | 16.625 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.002 | 0.009 | 15.771 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.015 | 0.017 | 7.114 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.037 | 0.044 | 9.066 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.013 | -0.007 | 1.979 | -13.130 | -15.027 | 8.329 | -2.426 | -4.007 | 0.024 |
164 | A | 164 | HIS | 0 | -0.019 | -0.009 | 3.951 | -2.259 | -1.653 | 0.001 | -0.075 | -0.531 | 0.000 |
165 | A | 165 | MET | 0 | -0.021 | -0.006 | 2.505 | -17.555 | -10.905 | 6.458 | -4.587 | -8.521 | -0.004 |
166 | A | 166 | GLU | -1 | -0.832 | -0.901 | 1.846 | -16.746 | -14.989 | 13.472 | -4.714 | -10.515 | 0.005 |
167 | A | 167 | LEU | 0 | -0.002 | 0.005 | 3.548 | -1.172 | -0.030 | 0.047 | -0.249 | -0.939 | 0.001 |
168 | A | 168 | PRO | 0 | 0.031 | -0.003 | 5.903 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.060 | -0.038 | 7.917 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.015 | 0.017 | 6.585 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.054 | -0.008 | 7.150 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.022 | -0.030 | 3.566 | 1.089 | 1.727 | 0.006 | -0.138 | -0.506 | 0.001 |
173 | A | 173 | ALA | 0 | 0.023 | 0.012 | 6.261 | -1.761 | -1.761 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.029 | -0.003 | 6.518 | 1.443 | 1.443 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.032 | -0.007 | 8.485 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.731 | -0.835 | 11.015 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | 0.008 | -0.007 | 13.202 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.925 | -0.931 | 15.267 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.019 | 0.010 | 11.516 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.042 | -0.040 | 11.387 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.046 | 0.004 | 5.225 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.074 | -0.016 | 11.390 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.062 | 0.025 | 11.700 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.054 | -0.021 | 12.161 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.031 | -0.004 | 7.163 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.029 | 0.024 | 6.730 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.719 | -0.788 | 3.553 | -2.493 | -1.555 | 0.042 | -0.359 | -0.620 | 0.002 |
188 | A | 188 | ARG | 1 | 0.920 | 0.965 | 2.294 | -1.093 | 0.294 | 2.037 | -1.156 | -2.269 | -0.003 |
189 | A | 189 | GLN | 0 | 0.001 | 0.000 | 2.344 | -4.860 | -2.268 | 3.542 | -1.053 | -5.081 | -0.015 |
190 | A | 190 | THR | 0 | 0.020 | -0.003 | 2.881 | 1.962 | 0.715 | 0.140 | 1.482 | -0.375 | 0.000 |
191 | A | 191 | ALA | 0 | -0.007 | 0.003 | 6.081 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | -0.001 | -0.006 | 5.143 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.001 | 0.009 | 9.737 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.067 | 0.036 | 12.353 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.006 | 0.007 | 13.713 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | -0.012 | -0.009 | 17.388 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.806 | -0.908 | 17.349 | 1.145 | 1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.028 | -0.045 | 20.076 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.018 | -0.007 | 21.424 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.026 | -0.007 | 19.842 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.015 | -0.030 | 24.305 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.018 | 0.005 | 27.020 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.029 | 0.017 | 22.539 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | -0.013 | 0.018 | 25.607 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | 0.003 | -0.004 | 27.508 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.011 | 0.015 | 28.242 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | 0.003 | 0.004 | 26.692 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.015 | 0.002 | 28.850 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.005 | -0.031 | 31.974 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.033 | 0.017 | 30.014 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.010 | -0.005 | 31.459 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.028 | -0.011 | 32.936 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.063 | -0.025 | 34.450 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.027 | -0.025 | 32.596 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.008 | 0.006 | 35.532 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.855 | -0.915 | 32.886 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.949 | 0.954 | 36.050 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.074 | -0.051 | 33.189 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.023 | 0.016 | 34.373 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.019 | 0.010 | 37.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.016 | 0.002 | 39.985 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.913 | 0.949 | 42.652 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.035 | -0.011 | 42.315 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.046 | -0.007 | 42.900 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.046 | -0.038 | 39.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.013 | 0.010 | 42.036 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.049 | 0.020 | 36.299 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.017 | -0.020 | 38.366 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.823 | -0.883 | 39.461 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.030 | 0.014 | 32.352 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.034 | 0.004 | 34.457 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.019 | 0.006 | 34.750 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.016 | -0.010 | 33.995 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.004 | -0.007 | 30.997 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.021 | 0.009 | 30.390 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.894 | 0.965 | 30.784 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.034 | -0.025 | 29.165 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.042 | -0.010 | 25.340 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.019 | 0.004 | 25.494 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.867 | -0.890 | 24.901 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.019 | 0.003 | 27.677 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.007 | -0.002 | 30.573 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.039 | 0.002 | 32.172 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.044 | -0.001 | 34.525 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.858 | -0.924 | 33.039 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.008 | 0.009 | 28.388 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.028 | -0.012 | 32.736 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.824 | -0.886 | 36.093 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.021 | 0.000 | 29.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.052 | -0.024 | 31.507 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.024 | 0.026 | 34.579 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.011 | -0.017 | 35.595 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.005 | 0.009 | 31.914 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.023 | -0.019 | 36.653 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.026 | -0.016 | 39.412 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.052 | -0.023 | 36.953 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.027 | -0.033 | 37.740 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.002 | 0.015 | 40.940 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.027 | 0.004 | 39.466 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.042 | 0.047 | 40.446 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.048 | 0.015 | 36.294 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.016 | -0.012 | 38.184 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.795 | -0.885 | 40.297 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.033 | 0.003 | 35.024 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.061 | -0.033 | 35.587 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.021 | 0.021 | 36.637 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | -0.012 | -0.011 | 36.802 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.005 | -0.003 | 30.180 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.847 | 0.927 | 33.753 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.855 | -0.942 | 35.872 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.007 | 0.005 | 32.222 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.046 | -0.014 | 29.191 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.102 | -0.044 | 32.481 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.085 | -0.051 | 35.525 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.019 | 0.026 | 31.934 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.025 | -0.015 | 28.982 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.049 | -0.021 | 32.920 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.024 | 0.013 | 32.632 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.890 | 0.959 | 33.525 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.004 | -0.010 | 29.098 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.013 | 0.006 | 29.557 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | -0.008 | -0.006 | 28.318 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.034 | -0.007 | 27.208 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.022 | 0.002 | 24.696 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.016 | -0.015 | 25.479 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.054 | -0.014 | 20.931 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | -0.003 | -0.015 | 25.614 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.789 | -0.876 | 20.935 | 0.787 | 0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.733 | -0.820 | 20.458 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.779 | -0.875 | 16.079 | 1.301 | 1.301 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.025 | 0.000 | 20.734 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.015 | 0.006 | 23.061 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.047 | -0.008 | 25.621 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.042 | 0.025 | 26.860 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.697 | -0.800 | 23.387 | 0.694 | 0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | -0.005 | 0.004 | 26.665 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.036 | 0.019 | 29.439 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.845 | 0.942 | 24.423 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | 0.000 | -0.013 | 25.520 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.066 | -0.038 | 29.772 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.070 | -0.051 | 33.087 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.013 | 0.009 | 32.537 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.041 | -0.022 | 30.650 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | 0 | -0.011 | -0.004 | 30.251 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | PHE | -1 | -0.936 | -0.963 | 26.552 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 517 | HOH | 0 | -0.006 | -0.025 | 12.255 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 518 | HOH | 0 | -0.064 | -0.055 | 14.993 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 527 | HOH | 0 | -0.035 | -0.036 | 14.196 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 554 | HOH | 0 | -0.026 | -0.031 | 20.984 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 555 | HOH | 0 | 0.030 | 0.016 | 24.825 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 561 | HOH | 0 | -0.042 | -0.044 | 21.435 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 562 | HOH | 0 | -0.063 | -0.057 | 23.646 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 567 | HOH | 0 | -0.025 | -0.022 | 11.663 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 569 | HOH | 0 | -0.020 | -0.028 | 17.706 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 573 | HOH | 0 | -0.020 | -0.030 | 10.808 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 578 | HOH | 0 | -0.004 | -0.018 | 17.086 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 582 | HOH | 0 | 0.022 | 0.012 | 16.484 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 584 | HOH | 0 | -0.023 | -0.044 | 24.798 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 592 | HOH | 0 | -0.041 | -0.029 | 44.287 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 608 | HOH | 0 | -0.013 | -0.026 | 38.737 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 613 | HOH | 0 | 0.000 | -0.010 | 17.015 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 624 | HOH | 0 | -0.042 | -0.031 | 38.253 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 629 | HOH | 0 | -0.004 | -0.004 | 20.660 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 632 | HOH | 0 | -0.039 | -0.040 | 5.214 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 642 | HOH | 0 | -0.004 | -0.004 | 40.339 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 644 | HOH | 0 | 0.005 | -0.006 | 11.296 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 647 | HOH | 0 | 0.013 | -0.010 | 23.674 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 648 | HOH | 0 | -0.001 | -0.004 | 42.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 652 | HOH | 0 | 0.005 | -0.005 | 9.933 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 653 | HOH | 0 | -0.001 | -0.005 | 16.241 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 659 | HOH | 0 | 0.004 | -0.010 | 25.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 668 | HOH | 0 | 0.030 | 0.009 | 42.709 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 674 | HOH | 0 | 0.040 | 0.032 | 41.422 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 677 | HOH | 0 | 0.021 | 0.008 | 28.468 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 681 | HOH | 0 | -0.009 | -0.033 | 7.605 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 683 | HOH | 0 | 0.032 | 0.015 | 41.861 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 687 | HOH | 0 | -0.021 | -0.022 | 15.234 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 700 | HOH | 0 | 0.016 | 0.003 | 22.600 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 738 | HOH | 0 | -0.007 | -0.014 | 17.163 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 741 | HOH | 0 | -0.003 | -0.005 | 24.499 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 742 | HOH | 0 | 0.003 | -0.002 | 41.494 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 758 | HOH | 0 | 0.012 | 0.003 | 41.564 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 764 | HOH | 0 | 0.008 | 0.002 | 11.080 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |