![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 9Y1Y2
Calculation Name: 7KRX-A-Xray89
Preferred Name:
Target Type:
Ligand Name: 3-amino-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide
ligand 3-letter code: Y41
PDB ID: 7KRX
Chain ID: A
Base Structure: X-ray
Registration Date: 2021-01-18
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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 | 319 |
LigandCharge | CYM=-1 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4551365.951727 |
---|---|
FMO2-HF: Nuclear repulsion | 4425065.239832 |
FMO2-HF: Total energy | -126300.711894 |
FMO2-MP2: Total energy | -126661.818135 |
3D Structure
Ligand structure
Y41
![ligand structure](./Kdata/F014030/ligand_interaction/ligand_F014030.png)
Ligand Interaction
![ligand interaction](./Kdata/F014030/ligand_interaction/ligand_interaction_F014030.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. |
-127.630 | -91.214 | 60.934 | -28.016 | -69.336 | 0.064 |
Interactive mode: IFIE and PIEDA for fragment #319(A:501:Y41 )
Summations of interaction energy for
fragment #319(A:501:Y41 )
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. |
-127.63 | -91.214 | 60.934 | -28.016 | -69.336 | -0.064 |
Interaction energy analysis for fragmet #319(A:501:Y41 )
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 | 5 | ILE | 0 | -0.036 | -0.024 | 40.470 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 6 | LYS | 1 | 0.916 | 0.962 | 43.352 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 7 | VAL | 0 | -0.011 | 0.010 | 37.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 8 | PHE | 0 | 0.016 | 0.005 | 36.767 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 9 | THR | 0 | 0.026 | 0.028 | 34.305 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | THR | 0 | -0.009 | 0.005 | 30.430 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | VAL | 0 | 0.054 | 0.029 | 27.679 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | ASP | -1 | -0.756 | -0.884 | 27.477 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | ASN | 0 | -0.101 | -0.058 | 28.856 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ILE | 0 | -0.036 | -0.002 | 30.473 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | ASN | 0 | 0.000 | -0.004 | 33.427 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | LEU | 0 | -0.038 | -0.009 | 34.288 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | HIS | 1 | 0.833 | 0.903 | 34.945 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | THR | 0 | -0.021 | -0.008 | 38.852 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | GLN | 0 | -0.019 | -0.008 | 38.465 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | VAL | 0 | -0.032 | -0.021 | 41.549 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | VAL | 0 | 0.003 | 0.022 | 39.144 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | ASP | -1 | -0.783 | -0.875 | 42.465 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | MET | 0 | -0.016 | -0.009 | 42.317 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | SER | 0 | -0.086 | -0.064 | 42.790 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | MET | 0 | 0.015 | 0.012 | 41.079 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | THR | 0 | -0.020 | -0.025 | 35.801 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | TYR | 0 | 0.067 | 0.010 | 34.120 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | GLY | 0 | -0.025 | -0.010 | 33.440 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | GLN | 0 | -0.076 | -0.038 | 34.270 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | GLN | 0 | -0.031 | -0.002 | 37.448 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | PHE | 0 | 0.027 | -0.006 | 34.367 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | GLY | 0 | 0.041 | 0.048 | 32.541 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | PRO | 0 | -0.043 | -0.041 | 27.414 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | THR | 0 | 0.019 | 0.013 | 29.459 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | TYR | 0 | -0.039 | -0.028 | 24.386 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | LEU | 0 | 0.021 | 0.010 | 28.316 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | ASP | -1 | -0.831 | -0.910 | 26.970 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | GLY | 0 | 0.061 | 0.023 | 23.449 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | ALA | 0 | -0.079 | -0.028 | 23.574 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | ASP | -1 | -0.803 | -0.888 | 25.094 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | VAL | 0 | -0.011 | -0.010 | 26.942 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | THR | 0 | 0.034 | 0.003 | 28.447 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | LYS | 1 | 0.910 | 0.944 | 29.533 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | ILE | 0 | -0.022 | 0.001 | 31.923 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | LYS | 1 | 0.889 | 0.950 | 35.026 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | PRO | 0 | 0.010 | 0.004 | 38.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | HIS | 0 | 0.028 | 0.023 | 37.111 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | ASN | 0 | 0.039 | 0.002 | 40.153 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | SER | 0 | -0.017 | -0.005 | 39.324 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | HIS | 0 | 0.016 | 0.012 | 35.064 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | GLU | -1 | -0.838 | -0.926 | 38.435 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | GLY | 0 | -0.027 | -0.013 | 40.599 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | LYS | 1 | 0.871 | 0.926 | 31.597 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | THR | 0 | -0.023 | -0.016 | 31.984 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | PHE | 0 | -0.074 | -0.037 | 31.508 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | TYR | 0 | 0.023 | 0.010 | 26.683 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | VAL | 0 | 0.005 | -0.007 | 29.443 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | LEU | 0 | -0.010 | -0.003 | 25.534 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | PRO | 0 | 0.019 | 0.015 | 27.373 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | ASN | 0 | 0.021 | 0.025 | 30.551 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | ASP | -1 | -0.838 | -0.912 | 33.569 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | ASP | -1 | -0.808 | -0.903 | 33.955 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | THR | 0 | 0.010 | -0.006 | 34.063 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | LEU | 0 | -0.014 | 0.011 | 32.102 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | ARG | 1 | 0.810 | 0.876 | 29.790 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | VAL | 0 | 0.002 | 0.008 | 29.489 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | GLU | -1 | -0.767 | -0.891 | 30.540 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | ALA | 0 | -0.030 | -0.020 | 26.530 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | PHE | 0 | -0.045 | -0.018 | 24.390 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | GLU | -1 | -0.906 | -0.951 | 26.150 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | TYR | 0 | -0.026 | -0.035 | 26.135 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | TYR | 0 | -0.055 | -0.065 | 21.782 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | HIS | 0 | -0.025 | 0.003 | 21.475 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | THR | 0 | 0.010 | -0.001 | 19.398 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | THR | 0 | -0.008 | -0.017 | 21.985 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | ASP | -1 | -0.806 | -0.852 | 18.260 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | PRO | 0 | 0.008 | -0.017 | 21.640 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | SER | 0 | -0.041 | -0.037 | 18.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | PHE | 0 | 0.015 | 0.020 | 17.157 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | LEU | 0 | 0.045 | 0.032 | 19.708 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | GLY | 0 | 0.036 | 0.021 | 21.535 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | ARG | 1 | 0.833 | 0.893 | 14.231 | 1.239 | 1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | TYR | 0 | 0.011 | -0.011 | 17.416 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | MET | 0 | -0.030 | 0.004 | 18.694 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | SER | 0 | -0.010 | -0.019 | 17.651 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | ALA | 0 | 0.011 | 0.010 | 15.250 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | LEU | 0 | 0.040 | 0.033 | 16.780 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | ASN | 0 | -0.016 | -0.010 | 19.783 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | HIS | 0 | -0.029 | -0.018 | 16.542 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | THR | 0 | 0.050 | 0.025 | 15.406 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | LYS | 1 | 0.844 | 0.930 | 17.878 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | LYS | 1 | 0.838 | 0.902 | 20.485 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | TRP | 0 | -0.054 | -0.024 | 12.330 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | LYS | 1 | 0.858 | 0.917 | 19.249 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | TYR | 0 | 0.042 | -0.008 | 17.370 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | PRO | 0 | -0.010 | 0.012 | 20.111 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | GLN | 0 | 0.035 | 0.007 | 21.783 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | VAL | 0 | 0.010 | -0.008 | 19.539 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | ASN | 0 | 0.002 | 0.004 | 20.916 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | GLY | 0 | -0.008 | -0.005 | 22.761 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | LEU | 0 | 0.002 | 0.015 | 17.958 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | THR | 0 | 0.019 | 0.028 | 20.536 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | SER | 0 | 0.031 | 0.010 | 16.711 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | ILE | 0 | -0.018 | -0.023 | 13.575 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | LYS | 1 | 0.877 | 0.956 | 16.167 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | TRP | 0 | 0.062 | 0.034 | 10.560 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | ALA | 0 | -0.012 | -0.025 | 13.572 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | ASP | -1 | -0.852 | -0.913 | 12.449 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | ASN | 0 | -0.035 | -0.035 | 7.181 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | ASN | 0 | -0.008 | -0.001 | 7.617 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | SER | 0 | 0.044 | 0.033 | 6.757 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | TYR | 0 | 0.043 | 0.024 | 5.483 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | LEU | 0 | 0.015 | 0.014 | 7.604 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | ALA | 0 | 0.021 | 0.016 | 10.481 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | THR | 0 | 0.026 | 0.014 | 7.690 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | ALA | 0 | 0.029 | 0.020 | 10.450 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | LEU | 0 | -0.005 | -0.007 | 11.589 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | LEU | 0 | -0.019 | -0.020 | 13.440 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | THR | 0 | -0.005 | -0.016 | 11.618 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | LEU | 0 | 0.009 | 0.005 | 14.172 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | GLN | 0 | -0.098 | -0.046 | 16.714 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | GLN | 0 | 0.016 | 0.033 | 17.033 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | ILE | 0 | -0.062 | -0.026 | 15.085 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | GLU | -1 | -0.926 | -0.956 | 19.112 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | LEU | 0 | -0.012 | -0.012 | 16.766 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | LYS | 1 | 1.007 | 1.011 | 21.394 | 0.798 | 0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | PHE | 0 | -0.007 | -0.011 | 17.022 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | ASN | 0 | -0.010 | -0.018 | 21.917 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | PRO | 0 | 0.039 | 0.019 | 20.219 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | PRO | 0 | 0.014 | 0.011 | 23.497 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | ALA | 0 | 0.029 | 0.037 | 22.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | LEU | 0 | -0.033 | -0.018 | 17.410 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | GLN | 0 | 0.030 | 0.017 | 21.434 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | ASP | -1 | -0.824 | -0.892 | 24.259 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | ALA | 0 | -0.026 | -0.020 | 21.835 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | TYR | 0 | -0.045 | -0.031 | 19.961 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | TYR | 0 | 0.007 | 0.003 | 22.614 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | ARG | 1 | 0.816 | 0.885 | 25.127 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | ALA | 0 | 0.017 | 0.004 | 20.667 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | ARG | 1 | 0.876 | 0.952 | 22.122 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | ALA | 0 | -0.044 | -0.013 | 23.808 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | GLY | 0 | 0.005 | 0.000 | 24.627 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | GLU | -1 | -0.895 | -0.907 | 24.288 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | ALA | 0 | 0.058 | 0.014 | 19.404 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ALA | 0 | -0.013 | 0.014 | 19.239 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | ASN | 0 | 0.064 | 0.035 | 19.032 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | PHE | 0 | 0.087 | 0.055 | 18.110 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | CYS | 0 | -0.021 | -0.010 | 14.739 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | ALA | 0 | -0.032 | -0.014 | 14.755 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | LEU | 0 | 0.001 | 0.010 | 15.993 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | ILE | 0 | 0.035 | 0.024 | 11.482 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | LEU | 0 | -0.046 | -0.022 | 9.963 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | ALA | 0 | 0.039 | 0.021 | 11.972 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | TYR | 0 | -0.043 | -0.059 | 13.934 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | CYS | 0 | -0.089 | -0.030 | 8.554 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | ASN | 0 | -0.085 | -0.045 | 8.704 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | LYS | 1 | 0.846 | 0.936 | 3.706 | 4.214 | 4.411 | 0.001 | -0.023 | -0.175 | 0.000 |
154 | A | 158 | THR | 0 | -0.036 | -0.030 | 9.054 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | VAL | 0 | -0.003 | -0.018 | 9.923 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 160 | GLY | 0 | 0.021 | 0.019 | 10.015 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 161 | GLU | -1 | -0.822 | -0.880 | 5.967 | -1.496 | -1.496 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 162 | LEU | 0 | 0.007 | 0.002 | 2.525 | -1.368 | -0.462 | 0.341 | -0.269 | -0.978 | 0.000 |
159 | A | 163 | GLY | 0 | 0.023 | 0.000 | 2.759 | -4.207 | -2.200 | 1.421 | -1.107 | -2.321 | -0.008 |
160 | A | 164 | ASP | -1 | -0.735 | -0.845 | 1.829 | -40.366 | -36.796 | 16.663 | -7.649 | -12.584 | -0.072 |
161 | A | 165 | VAL | 0 | 0.014 | 0.001 | 4.066 | 0.258 | 0.908 | 0.045 | -0.081 | -0.614 | 0.002 |
162 | A | 166 | ARG | 1 | 0.886 | 0.925 | 3.148 | 13.386 | 14.495 | 0.027 | -0.175 | -0.961 | 0.000 |
163 | A | 167 | GLU | -1 | -0.839 | -0.918 | 2.019 | -32.051 | -30.613 | 7.698 | -4.212 | -4.924 | -0.060 |
164 | A | 168 | THR | 0 | -0.003 | -0.012 | 6.128 | 1.818 | 1.818 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 169 | MET | 0 | -0.050 | -0.030 | 8.347 | 0.906 | 0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 170 | SER | 0 | 0.036 | 0.015 | 9.039 | 0.851 | 0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 171 | TYR | 0 | 0.022 | 0.011 | 7.243 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 172 | LEU | 0 | -0.009 | -0.005 | 11.279 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 173 | PHE | 0 | 0.006 | -0.013 | 12.390 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 174 | GLN | 0 | -0.033 | -0.014 | 11.784 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 175 | HIS | 0 | -0.042 | -0.017 | 14.726 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 176 | ALA | 0 | -0.031 | -0.010 | 18.376 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 177 | ASN | 0 | -0.109 | -0.059 | 20.248 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 178 | LEU | 0 | 0.055 | 0.012 | 18.107 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 179 | ASP | -1 | -0.822 | -0.898 | 22.647 | -0.877 | -0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 180 | SER | 0 | -0.028 | -0.031 | 25.018 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 181 | CYS | 0 | -0.054 | -0.002 | 22.009 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 182 | LYS | 1 | 0.768 | 0.861 | 23.755 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 183 | ARG | 1 | 0.868 | 0.954 | 15.007 | 1.207 | 1.207 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 184 | VAL | 0 | 0.012 | 0.020 | 22.027 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 185 | LEU | 0 | 0.013 | -0.001 | 17.692 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 186 | ASN | 0 | 0.000 | -0.012 | 22.244 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 187 | VAL | 0 | -0.013 | -0.020 | 20.712 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 188 | VAL | 0 | 0.007 | 0.001 | 23.314 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 189 | CYS | 0 | -0.078 | -0.030 | 24.636 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 190 | LYS | 1 | 0.945 | 0.965 | 26.330 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 191 | THR | 0 | 0.058 | 0.017 | 28.601 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 192 | CYS | 0 | -0.042 | -0.070 | 27.395 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 193 | GLY | 0 | 0.031 | 0.029 | 29.109 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 194 | GLN | 0 | 0.002 | 0.001 | 27.871 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 195 | GLN | 0 | 0.018 | 0.015 | 26.045 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 196 | GLN | 0 | 0.021 | 0.013 | 25.095 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 197 | THR | 0 | -0.043 | -0.006 | 21.503 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 198 | THR | 0 | -0.002 | -0.013 | 23.616 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 199 | LEU | 0 | -0.003 | 0.001 | 17.366 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 200 | LYS | 1 | 0.907 | 0.941 | 21.261 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 201 | GLY | 0 | 0.067 | 0.051 | 20.456 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 202 | VAL | 0 | 0.095 | 0.038 | 14.058 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 203 | GLU | -1 | -0.901 | -0.936 | 15.170 | -1.435 | -1.435 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 204 | ALA | 0 | -0.075 | -0.038 | 16.257 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 205 | VAL | 0 | 0.011 | 0.007 | 15.143 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 206 | MET | 0 | -0.027 | 0.004 | 9.145 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 207 | TYR | 0 | -0.005 | -0.004 | 11.620 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 208 | MET | 0 | -0.013 | 0.004 | 2.919 | -1.223 | -0.564 | 0.178 | -0.170 | -0.668 | 0.001 |
205 | A | 209 | GLY | 0 | -0.027 | -0.028 | 8.055 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 210 | THR | 0 | -0.043 | -0.033 | 9.273 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 211 | LEU | 0 | 0.062 | 0.053 | 7.305 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 212 | SER | 0 | 0.003 | 0.019 | 11.302 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 213 | TYR | 0 | 0.013 | -0.037 | 15.187 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 214 | GLU | -1 | -0.836 | -0.925 | 17.321 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 215 | GLN | 0 | -0.047 | -0.032 | 16.868 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 216 | PHE | 0 | -0.004 | -0.006 | 15.571 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | LYS | 1 | 0.871 | 0.947 | 18.125 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | LYS | 1 | 0.848 | 0.931 | 21.554 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | GLY | 0 | 0.034 | 0.030 | 20.276 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 220 | VAL | 0 | -0.062 | -0.026 | 15.175 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 221 | GLN | 0 | -0.025 | -0.031 | 16.627 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 222 | ILE | 0 | -0.024 | 0.002 | 14.614 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 223 | PRO | 0 | 0.076 | 0.031 | 14.990 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 224 | CYS | 0 | -0.085 | -0.060 | 17.895 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 225 | THR | 0 | 0.024 | -0.005 | 21.052 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 226 | CYM | -1 | -0.783 | -0.807 | 23.252 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 227 | NME | 0 | -0.028 | 0.019 | 22.803 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 228 | ACE | 0 | 0.076 | -0.006 | 22.049 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 229 | GLN | 0 | -0.131 | -0.066 | 17.399 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 230 | ALA | 0 | -0.006 | 0.013 | 20.212 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 231 | THR | 0 | -0.008 | -0.007 | 20.338 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 232 | LYS | 1 | 0.942 | 1.001 | 15.625 | 0.733 | 0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 233 | TYR | 0 | 0.071 | 0.034 | 19.470 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 234 | LEU | 0 | -0.043 | -0.005 | 19.847 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 235 | VAL | 0 | 0.002 | -0.007 | 21.972 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 236 | GLN | 0 | -0.001 | -0.018 | 24.471 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 237 | GLN | 0 | -0.009 | -0.002 | 19.579 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 238 | GLU | -1 | -0.802 | -0.881 | 23.676 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 239 | SER | 0 | 0.020 | -0.013 | 19.916 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 240 | PRO | 0 | 0.055 | 0.030 | 21.557 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 241 | PHE | 0 | -0.016 | -0.004 | 15.227 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 242 | VAL | 0 | -0.009 | 0.014 | 16.053 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 243 | MET | 0 | -0.062 | -0.011 | 7.603 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 244 | MET | 0 | -0.043 | -0.004 | 11.418 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 245 | SER | 0 | 0.039 | -0.007 | 6.193 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 246 | ALA | 0 | -0.026 | -0.022 | 6.110 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 247 | PRO | 0 | 0.005 | 0.016 | 2.626 | -3.607 | -0.683 | 1.283 | -1.035 | -3.172 | 0.011 |
244 | A | 248 | PRO | 0 | -0.011 | 0.005 | 2.393 | -6.975 | -3.551 | 5.366 | -1.573 | -7.218 | 0.016 |
245 | A | 249 | ALA | 0 | 0.027 | 0.026 | 4.847 | 0.396 | 0.526 | -0.001 | -0.023 | -0.107 | 0.000 |
246 | A | 250 | GLN | 0 | -0.038 | -0.025 | 8.650 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 251 | TYR | 0 | 0.021 | 0.010 | 10.729 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 252 | GLU | -1 | -0.866 | -0.923 | 12.530 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 253 | LEU | 0 | -0.013 | 0.002 | 12.094 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 254 | LYS | 1 | 0.829 | 0.894 | 16.036 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 255 | HIS | 0 | 0.010 | -0.003 | 19.754 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 256 | GLY | 0 | 0.023 | 0.015 | 21.103 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 257 | THR | 0 | -0.073 | -0.047 | 19.501 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 258 | PHE | 0 | -0.016 | -0.006 | 14.604 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 259 | THR | 0 | -0.048 | -0.014 | 16.796 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 260 | CYS | 0 | -0.023 | -0.013 | 13.205 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 261 | ALA | 0 | 0.002 | 0.004 | 10.330 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 262 | SER | 0 | -0.002 | -0.009 | 5.572 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 263 | GLU | -1 | -0.796 | -0.877 | 6.793 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 264 | TYR | 0 | -0.044 | -0.035 | 2.609 | -9.769 | -2.727 | 4.318 | -2.495 | -8.866 | -0.022 |
261 | A | 265 | THR | 0 | -0.008 | -0.001 | 4.959 | 0.810 | 0.919 | -0.001 | -0.003 | -0.105 | 0.000 |
262 | A | 266 | GLY | 0 | 0.016 | 0.004 | 5.914 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 267 | ASN | 0 | 0.000 | -0.006 | 3.864 | -0.914 | -0.470 | 0.002 | -0.139 | -0.306 | -0.001 |
264 | A | 268 | TYR | 0 | 0.054 | 0.032 | 2.398 | -11.181 | -1.670 | 5.681 | -3.636 | -11.556 | 0.015 |
265 | A | 269 | GLN | 0 | -0.005 | 0.001 | 1.867 | -20.996 | -20.564 | 14.046 | -6.087 | -8.391 | 0.062 |
266 | A | 270 | CYS | 0 | -0.068 | -0.049 | 3.314 | -5.511 | -6.400 | 0.040 | 2.212 | -1.363 | 0.001 |
267 | A | 271 | GLY | 0 | 0.003 | 0.026 | 4.429 | -2.218 | -2.014 | -0.001 | -0.011 | -0.192 | 0.000 |
268 | A | 272 | HIS | 0 | -0.067 | -0.062 | 5.206 | -1.002 | -1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 273 | TYR | 0 | 0.020 | 0.008 | 2.454 | -2.687 | -0.898 | 1.604 | -0.879 | -2.513 | -0.004 |
270 | A | 274 | LYS | 1 | 0.859 | 0.926 | 6.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 275 | HIS | 0 | 0.026 | 0.016 | 8.843 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 276 | ILE | 0 | -0.009 | 0.009 | 11.460 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 277 | THR | 0 | -0.012 | -0.045 | 13.775 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 278 | SER | 0 | 0.024 | 0.021 | 16.648 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 279 | LYS | 1 | 0.835 | 0.919 | 19.553 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 280 | GLU | -1 | -0.772 | -0.878 | 22.805 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 281 | THR | 0 | -0.036 | -0.013 | 23.184 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 282 | LEU | 0 | -0.066 | -0.016 | 17.610 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 283 | TYR | 0 | -0.036 | -0.052 | 18.795 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 284 | CYS | 0 | -0.016 | -0.004 | 13.502 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 285 | ILE | 0 | 0.000 | -0.014 | 14.819 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 286 | ASP | -1 | -0.825 | -0.894 | 13.323 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 287 | GLY | 0 | 0.092 | 0.038 | 14.211 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 288 | ALA | 0 | -0.048 | -0.031 | 15.919 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 289 | LEU | 0 | -0.047 | -0.007 | 17.877 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 290 | LEU | 0 | -0.004 | 0.007 | 17.861 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 291 | THR | 0 | -0.029 | -0.013 | 18.018 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 292 | LYS | 1 | 0.924 | 0.963 | 19.530 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 293 | SER | 0 | -0.010 | -0.008 | 19.958 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 294 | SER | 0 | 0.038 | 0.015 | 21.836 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 295 | GLU | -1 | -0.838 | -0.903 | 20.934 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 296 | TYR | 0 | -0.018 | -0.030 | 11.621 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 297 | LYS | 1 | 0.881 | 0.925 | 15.079 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 298 | GLY | 0 | 0.018 | 0.015 | 12.220 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 299 | PRO | 0 | 0.024 | 0.024 | 7.160 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 300 | ILE | 0 | 0.003 | 0.009 | 7.073 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 301 | THR | 0 | -0.039 | -0.028 | 2.524 | -1.740 | -1.131 | 2.224 | -0.651 | -2.182 | -0.005 |
298 | A | 302 | ASP | -1 | -0.707 | -0.843 | 4.640 | -6.439 | -6.288 | -0.001 | -0.010 | -0.140 | 0.000 |
299 | A | 303 | VAL | 0 | -0.047 | -0.032 | 7.438 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 304 | PHE | 0 | 0.041 | 0.014 | 9.794 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 305 | TYR | 0 | -0.014 | -0.040 | 13.777 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 306 | LYS | 1 | 0.889 | 0.935 | 17.338 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 307 | GLU | -1 | -0.797 | -0.852 | 20.770 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 308 | ASN | 0 | -0.026 | -0.014 | 22.736 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 309 | SER | 0 | 0.000 | -0.013 | 25.987 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 310 | TYR | 0 | 0.009 | 0.023 | 24.700 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 311 | THR | 0 | -0.012 | -0.022 | 26.899 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 312 | THR | 0 | -0.027 | 0.003 | 26.651 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 313 | THR | 0 | -0.032 | -0.025 | 28.530 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 314 | ILE | -1 | -0.935 | -0.952 | 26.646 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 601 | HOH | 0 | -0.034 | -0.040 | 23.429 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 602 | HOH | 0 | -0.031 | -0.027 | 31.274 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 603 | HOH | 0 | -0.051 | -0.031 | 24.498 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 604 | HOH | 0 | -0.044 | -0.043 | 18.670 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 605 | HOH | 0 | -0.012 | -0.015 | 11.817 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 606 | HOH | 0 | 0.026 | 0.026 | 26.684 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 607 | HOH | 0 | -0.011 | -0.009 | 18.494 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 608 | HOH | 0 | -0.004 | -0.005 | 16.336 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |