![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 1JKVZ
Calculation Name: 5RE4-A-Xray170
Preferred Name:
Target Type:
Ligand Name: n-(4-methylpyridin-3-yl)acetamide
ligand 3-letter code: SZY
PDB ID: 5RE4
Chain ID: A
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-11-02
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
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 | 366 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4585775.927207 |
---|---|
FMO2-HF: Nuclear repulsion | 4459509.936029 |
FMO2-HF: Total energy | -126265.991178 |
FMO2-MP2: Total energy | -126621.278311 |
3D Structure
Ligand structure
SZY
![ligand structure](./Kdata/F013797/ligand_interaction/ligand_F013797.png)
Ligand Interaction
![ligand interaction](./Kdata/F013797/ligand_interaction/ligand_interaction_F013797.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. |
-58.461 | -47.784 | 37.759 | -16.406 | -32.031 | -0.042 |
Interactive mode: IFIE and PIEDA for fragment #366(A:404:SZY )
Summations of interaction energy for
fragment #366(A:404:SZY )
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. |
-58.461 | -47.784 | 37.759 | -16.406 | -32.031 | 0.042 |
Interaction energy analysis for fragmet #366(A:404:SZY )
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 | 0.011 | 0.001 | 34.315 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.065 | -0.022 | 31.159 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.007 | -0.005 | 25.866 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.948 | 0.954 | 22.803 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.954 | 0.986 | 17.496 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.044 | -0.016 | 20.583 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.026 | 0.024 | 17.516 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.003 | -0.018 | 19.484 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.014 | 0.000 | 20.266 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | -0.008 | -0.055 | 18.029 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.040 | 0.035 | 19.824 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.956 | 0.973 | 22.121 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.042 | 0.057 | 16.340 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.802 | -0.872 | 18.099 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.062 | -0.019 | 19.120 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.053 | -0.022 | 18.470 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.057 | 0.018 | 12.607 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.012 | -0.008 | 15.618 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.017 | -0.005 | 13.450 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.012 | -0.019 | 12.222 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.034 | -0.003 | 11.768 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.037 | -0.011 | 12.002 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.032 | -0.012 | 12.470 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.000 | -0.010 | 11.978 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.001 | 0.025 | 6.914 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.002 | 0.024 | 9.062 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.058 | -0.029 | 6.340 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.036 | -0.015 | 8.266 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.019 | -0.002 | 10.668 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.001 | -0.009 | 13.396 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.026 | -0.015 | 15.653 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.008 | 0.002 | 19.207 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.780 | -0.875 | 21.744 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.858 | -0.895 | 24.309 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.010 | -0.004 | 19.549 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.007 | -0.004 | 16.060 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.022 | -0.011 | 14.883 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.021 | 0.018 | 10.950 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.045 | 0.028 | 6.779 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.813 | 0.875 | 8.715 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.057 | -0.048 | 3.139 | -1.904 | -0.821 | 0.128 | -0.212 | -0.999 | -0.002 |
42 | A | 42 | VAL | 0 | 0.014 | 0.003 | 6.468 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.070 | -0.049 | 8.405 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.090 | -0.022 | 6.548 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.036 | 0.026 | 8.050 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.041 | -0.011 | 5.565 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.916 | -0.962 | 6.581 | -1.240 | -1.240 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.800 | -0.892 | 8.921 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.022 | -0.002 | 2.611 | -0.234 | 0.285 | 0.427 | -0.138 | -0.807 | 0.000 |
50 | A | 50 | LEU | 0 | 0.022 | 0.035 | 6.549 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.083 | -0.030 | 8.890 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.027 | 0.056 | 7.732 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | 0.010 | 0.010 | 10.946 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.043 | -0.040 | 6.868 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.844 | -0.909 | 13.167 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.889 | -0.937 | 16.795 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.057 | -0.042 | 11.166 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.037 | -0.014 | 14.609 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.039 | 0.036 | 16.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.895 | 0.975 | 17.749 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.893 | 0.962 | 14.067 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | -0.007 | -0.020 | 18.532 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.035 | 0.026 | 19.877 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.067 | 0.100 | 20.754 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.023 | -0.015 | 17.639 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | -0.001 | 0.003 | 13.638 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.001 | 0.007 | 16.753 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.030 | 0.022 | 16.544 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.060 | -0.029 | 17.843 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.086 | 0.045 | 18.481 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.009 | 0.004 | 20.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | 0.011 | 0.006 | 21.155 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.030 | -0.008 | 23.620 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.027 | -0.005 | 20.417 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.026 | 0.009 | 21.017 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.954 | 0.983 | 22.836 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.011 | 0.010 | 19.715 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.067 | -0.047 | 22.911 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.011 | -0.011 | 23.166 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 1 | 0.882 | 0.933 | 17.999 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.003 | 0.002 | 18.911 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.029 | 0.037 | 14.051 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.049 | 0.056 | 15.802 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.053 | -0.036 | 15.168 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.008 | 0.014 | 9.625 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.008 | 0.016 | 10.166 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.026 | -0.016 | 12.040 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.917 | 0.971 | 14.162 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.009 | -0.023 | 15.347 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.924 | 0.987 | 18.932 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.003 | 0.001 | 21.427 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.803 | -0.890 | 24.053 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.020 | -0.002 | 26.665 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.020 | -0.012 | 25.878 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.020 | -0.036 | 21.843 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.022 | -0.010 | 25.218 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.902 | 0.950 | 24.451 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.004 | 0.024 | 23.911 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.041 | 0.002 | 22.582 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.905 | 0.925 | 25.546 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.060 | -0.059 | 22.013 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.945 | 0.968 | 22.791 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.016 | 0.015 | 18.873 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.010 | -0.004 | 19.554 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.827 | 0.899 | 15.764 | -0.820 | -0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.052 | -0.023 | 15.922 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.039 | 0.009 | 19.115 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.031 | 0.010 | 18.755 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.007 | -0.010 | 19.335 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.039 | 0.006 | 19.735 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.006 | -0.019 | 18.033 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.023 | -0.022 | 12.192 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.027 | 0.033 | 15.901 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.017 | 0.022 | 9.390 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | -0.006 | 0.016 | 12.841 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.031 | 0.035 | 8.651 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.038 | -0.005 | 9.571 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.035 | 0.017 | 5.957 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | 0.033 | 0.010 | 10.904 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.017 | 0.005 | 12.621 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.059 | -0.021 | 14.251 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.012 | -0.019 | 13.586 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.036 | -0.015 | 11.112 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | -0.001 | -0.002 | 12.963 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.021 | -0.011 | 13.172 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.019 | -0.012 | 7.496 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.002 | -0.004 | 14.344 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.039 | 0.000 | 11.737 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.026 | 0.005 | 14.429 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.023 | 0.037 | 12.781 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.749 | 0.861 | 14.056 | -1.134 | -1.134 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.048 | 0.016 | 16.657 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.042 | 0.049 | 15.162 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.023 | -0.038 | 14.625 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.026 | -0.049 | 11.065 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.008 | -0.014 | 8.707 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.903 | 0.944 | 9.356 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.038 | 0.022 | 7.453 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.048 | -0.029 | 6.391 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | 0.010 | -0.007 | 2.676 | -1.391 | 0.286 | 0.647 | -0.761 | -1.564 | 0.005 |
141 | A | 141 | LEU | 0 | 0.055 | 0.035 | 2.143 | -7.745 | -7.576 | 4.984 | -1.967 | -3.187 | -0.021 |
142 | A | 142 | ASN | 0 | 0.052 | 0.011 | 2.494 | -1.731 | 0.548 | 3.647 | -1.517 | -4.410 | -0.010 |
143 | A | 143 | GLY | 0 | 0.033 | 0.020 | 3.872 | 0.407 | 0.690 | 0.016 | 0.010 | -0.310 | 0.001 |
144 | A | 144 | SER | 0 | 0.000 | -0.003 | 3.586 | 0.900 | 1.616 | 0.036 | -0.242 | -0.509 | 0.002 |
145 | A | 145 | CYS | 0 | -0.014 | 0.015 | 2.279 | -1.745 | -0.754 | 2.871 | -1.115 | -2.747 | 0.011 |
146 | A | 146 | GLY | 0 | 0.042 | 0.000 | 5.035 | -1.036 | -0.990 | 0.000 | -0.008 | -0.038 | 0.000 |
147 | A | 147 | SER | 0 | -0.044 | -0.023 | 7.732 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.015 | -0.005 | 9.064 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.013 | -0.019 | 11.820 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.038 | -0.048 | 13.744 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.000 | -0.025 | 17.509 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.035 | -0.006 | 21.000 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.932 | -0.948 | 24.007 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.077 | 0.034 | 27.493 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.885 | -0.946 | 28.334 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.061 | -0.023 | 25.365 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.025 | -0.017 | 19.992 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.005 | 0.005 | 21.459 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.069 | 0.030 | 16.096 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.018 | 0.035 | 15.358 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.032 | 0.059 | 6.557 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.020 | 0.048 | 8.646 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.027 | -0.006 | 1.899 | -14.957 | -19.920 | 13.760 | -4.162 | -4.634 | 0.042 |
164 | A | 164 | HIS | 0 | -0.035 | -0.005 | 4.594 | -1.494 | -1.268 | 0.000 | -0.029 | -0.197 | 0.000 |
165 | A | 165 | MET | 0 | -0.002 | 0.021 | 2.473 | -9.173 | -5.103 | 2.511 | -2.549 | -4.033 | 0.001 |
166 | A | 166 | GLU | -1 | -0.858 | -0.925 | 1.941 | -15.077 | -12.849 | 8.705 | -3.447 | -7.486 | 0.012 |
167 | A | 167 | LEU | 0 | -0.039 | -0.022 | 3.884 | -0.520 | 0.024 | 0.015 | -0.107 | -0.452 | 0.001 |
168 | A | 168 | PRO | 0 | 0.008 | -0.006 | 6.639 | -0.834 | -0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.030 | -0.019 | 8.670 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.005 | 0.009 | 6.489 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.037 | -0.001 | 7.016 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.033 | 0.000 | 3.609 | 1.259 | 1.931 | 0.012 | -0.155 | -0.529 | 0.000 |
173 | A | 173 | ALA | 0 | 0.037 | 0.010 | 5.957 | -1.554 | -1.554 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.024 | -0.001 | 5.910 | 1.325 | 1.325 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.031 | -0.003 | 8.220 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.723 | -0.845 | 11.471 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.004 | -0.033 | 13.793 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.957 | -0.963 | 15.692 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.014 | 0.004 | 13.272 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | 0.002 | -0.008 | 13.210 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.034 | -0.008 | 6.959 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.093 | -0.080 | 12.235 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.064 | 0.021 | 12.786 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.037 | 0.009 | 14.040 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.018 | 0.006 | 9.118 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.039 | 0.027 | 8.552 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.715 | -0.811 | 5.467 | 0.960 | 0.960 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.857 | 0.886 | 5.829 | -0.958 | -0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | -0.007 | -0.004 | 4.570 | 0.258 | 0.395 | 0.000 | -0.007 | -0.129 | 0.000 |
190 | A | 190 | THR | 0 | -0.010 | -0.015 | 5.572 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | -0.019 | -0.012 | 8.539 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.018 | 0.004 | 6.884 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | -0.002 | 0.008 | 10.547 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.030 | 0.013 | 12.696 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.011 | 0.009 | 14.139 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.008 | -0.013 | 17.473 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.813 | -0.891 | 15.841 | 1.080 | 1.080 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.052 | -0.039 | 18.629 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | 0.017 | -0.008 | 20.698 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.057 | -0.027 | 19.301 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.007 | -0.037 | 23.618 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.014 | 0.002 | 26.620 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | -0.004 | -0.011 | 21.854 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.007 | 0.025 | 25.144 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.009 | -0.003 | 26.927 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.019 | 0.016 | 27.566 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | 0.011 | 0.007 | 25.889 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.001 | -0.004 | 28.206 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.025 | -0.042 | 31.417 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.038 | 0.013 | 29.492 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.020 | 0.010 | 30.925 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | 0.010 | 0.011 | 32.418 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.036 | -0.012 | 33.848 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.063 | -0.050 | 32.454 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.015 | 0.001 | 34.978 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.792 | -0.893 | 32.608 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.887 | 0.918 | 35.431 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.026 | -0.006 | 32.837 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.016 | 0.019 | 33.877 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | 0.011 | 0.021 | 37.052 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.013 | 0.013 | 39.391 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.918 | 0.946 | 41.817 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.041 | -0.013 | 41.510 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.059 | -0.012 | 41.980 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.045 | -0.028 | 38.262 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.010 | 0.026 | 41.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.078 | 0.027 | 35.894 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.016 | -0.022 | 37.363 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.831 | -0.894 | 38.449 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.034 | 0.005 | 31.560 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.046 | 0.011 | 33.261 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.050 | -0.003 | 33.804 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | 0.009 | -0.001 | 33.594 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.014 | 0.001 | 30.361 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.034 | 0.011 | 29.794 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.882 | 0.960 | 29.879 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.029 | -0.024 | 28.727 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.006 | 0.010 | 24.274 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | -0.006 | -0.003 | 24.678 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.876 | -0.915 | 24.143 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.005 | 0.010 | 26.911 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.021 | -0.018 | 29.746 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.035 | -0.011 | 31.402 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | -0.001 | -0.020 | 33.837 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.826 | -0.902 | 32.401 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | -0.028 | 0.002 | 27.882 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.031 | -0.013 | 32.228 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.839 | -0.926 | 35.677 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.063 | -0.037 | 29.674 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.022 | -0.009 | 30.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.032 | 0.028 | 34.118 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.020 | -0.015 | 35.547 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.045 | 0.029 | 31.309 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.029 | 0.011 | 36.018 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.032 | -0.025 | 38.734 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.046 | -0.014 | 36.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.057 | -0.058 | 36.907 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.011 | 0.019 | 40.163 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.021 | 0.000 | 38.602 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.067 | 0.045 | 39.694 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.013 | -0.013 | 35.408 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.056 | -0.036 | 37.138 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.740 | -0.820 | 39.377 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | 0.000 | 0.034 | 34.324 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.068 | -0.031 | 34.791 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.026 | 0.034 | 35.742 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.014 | -0.012 | 36.032 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.003 | 0.007 | 29.638 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.878 | 0.921 | 33.167 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.893 | -0.931 | 35.208 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.017 | -0.001 | 31.775 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.060 | -0.009 | 28.831 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.096 | -0.049 | 32.093 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.047 | -0.023 | 35.231 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.003 | 0.015 | 31.676 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.032 | -0.017 | 28.365 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.056 | -0.034 | 32.484 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.028 | 0.016 | 32.041 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.904 | 0.978 | 32.963 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.009 | -0.001 | 28.979 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.008 | 0.005 | 29.109 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | -0.024 | -0.007 | 27.890 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.035 | -0.016 | 26.984 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.022 | -0.004 | 23.610 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.005 | -0.010 | 25.211 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.057 | -0.020 | 20.540 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | 0.008 | -0.011 | 25.144 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.704 | -0.773 | 20.831 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.727 | -0.793 | 20.073 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.837 | -0.929 | 15.680 | 1.006 | 1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.039 | -0.005 | 20.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | -0.004 | -0.029 | 22.635 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.042 | -0.004 | 25.031 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.019 | 0.012 | 26.953 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.735 | -0.809 | 22.568 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | 0.001 | 0.002 | 25.943 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.049 | 0.027 | 28.694 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.933 | 0.969 | 24.417 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | 0.022 | 0.005 | 25.111 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.085 | -0.050 | 29.071 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.094 | -0.031 | 32.460 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | 0.008 | 0.005 | 31.674 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.069 | -0.040 | 30.199 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | -1 | -0.937 | -0.959 | 29.616 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 501 | HOH | 0 | -0.088 | -0.122 | 19.686 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 504 | HOH | 0 | -0.065 | -0.074 | 18.435 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 513 | HOH | 0 | -0.065 | -0.069 | 22.901 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 515 | HOH | 0 | -0.018 | -0.072 | 24.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 521 | HOH | 0 | -0.051 | -0.086 | 24.117 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 525 | HOH | 0 | 0.027 | 0.053 | 23.576 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 529 | HOH | 0 | -0.052 | -0.047 | 41.500 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 544 | HOH | 0 | -0.056 | -0.051 | 22.379 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 547 | HOH | 0 | -0.080 | -0.075 | 18.855 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 548 | HOH | 0 | -0.008 | -0.001 | 9.186 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 549 | HOH | 0 | -0.008 | -0.036 | 12.356 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 551 | HOH | 0 | -0.065 | -0.074 | 12.856 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 553 | HOH | 0 | -0.059 | -0.057 | 43.316 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 557 | HOH | 0 | 0.002 | -0.023 | 21.580 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 560 | HOH | 0 | -0.077 | -0.073 | 27.471 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 562 | HOH | 0 | -0.021 | -0.029 | 13.219 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 564 | HOH | 0 | -0.064 | -0.058 | 30.381 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 569 | HOH | 0 | -0.033 | -0.032 | 20.848 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 570 | HOH | 0 | -0.071 | -0.063 | 39.427 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 575 | HOH | 0 | 0.028 | 0.020 | 23.083 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 578 | HOH | 0 | -0.017 | -0.015 | 43.551 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 586 | HOH | 0 | -0.060 | -0.051 | 36.414 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 587 | HOH | 0 | 0.029 | 0.013 | 18.873 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 589 | HOH | 0 | 0.008 | -0.011 | 43.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 601 | HOH | 0 | -0.017 | -0.028 | 20.582 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 612 | HOH | 0 | -0.020 | -0.020 | 23.616 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 615 | HOH | 0 | -0.011 | -0.001 | 24.039 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 616 | HOH | 0 | -0.010 | 0.003 | 31.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 618 | HOH | 0 | -0.041 | -0.032 | 34.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 621 | HOH | 0 | -0.007 | -0.002 | 17.305 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 622 | HOH | 0 | -0.013 | -0.024 | 10.726 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 623 | HOH | 0 | 0.004 | -0.001 | 21.525 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 625 | HOH | 0 | 0.011 | 0.005 | 15.496 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 627 | HOH | 0 | -0.011 | -0.017 | 20.975 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 633 | HOH | 0 | 0.008 | -0.024 | 9.970 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 638 | HOH | 0 | -0.028 | -0.033 | 6.774 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 645 | HOH | 0 | 0.016 | 0.013 | 13.072 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 647 | HOH | 0 | 0.013 | 0.001 | 11.699 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 649 | HOH | 0 | -0.031 | -0.022 | 22.401 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 651 | HOH | 0 | 0.037 | 0.027 | 40.543 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 657 | HOH | 0 | 0.065 | 0.052 | 41.797 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 658 | HOH | 0 | -0.020 | -0.019 | 17.761 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 662 | HOH | 0 | -0.002 | 0.004 | 23.857 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 667 | HOH | 0 | 0.027 | 0.023 | 26.702 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 669 | HOH | 0 | 0.003 | 0.003 | 41.675 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 674 | HOH | 0 | 0.030 | 0.011 | 40.944 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 678 | HOH | 0 | 0.003 | 0.004 | 22.654 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 692 | HOH | 0 | 0.029 | 0.018 | 13.301 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 705 | HOH | 0 | -0.025 | -0.014 | 17.513 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 717 | HOH | 0 | 0.042 | 0.017 | 41.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 718 | HOH | 0 | 0.023 | 0.013 | 26.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 731 | HOH | 0 | 0.009 | 0.003 | 27.103 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 761 | HOH | 0 | -0.001 | -0.001 | 28.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 762 | HOH | 0 | -0.013 | -0.010 | 21.431 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 774 | HOH | 0 | -0.008 | -0.002 | 21.542 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 797 | HOH | 0 | 0.000 | -0.001 | 29.560 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 798 | HOH | 0 | 0.013 | 0.004 | 27.574 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 813 | HOH | 0 | 0.002 | 0.000 | 14.550 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 823 | HOH | 0 | -0.025 | -0.027 | 42.485 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 828 | HOH | 0 | 0.058 | 0.051 | 40.665 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 834 | HOH | 0 | -0.035 | -0.020 | 42.972 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |