![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: PKRK3
Calculation Name: 2IKO-A-Xray2
Preferred Name: Renin
Target Type: SINGLE PROTEIN
Ligand Name: 5-{4-[(3,5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine
ligand 3-letter code: 7IG
PDB ID: 2IKO
Chain ID: A
ChEMBL ID: CHEMBL286
UniProt ID: P00797
Base Structure: X-ray
Registration Date: 2018-02-20
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Homology modeling |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20171228 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 331 |
LigandCharge | 7IG=1 |
Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5172743.527998 |
---|---|
FMO2-HF: Nuclear repulsion | 5042251.78351 |
FMO2-HF: Total energy | -130491.744488 |
FMO2-MP2: Total energy | -130869.14646 |
3D Structure
Ligand structure
7IG
![ligand structure](./Kdata/F000522/ligand_interaction/ligand_F000522.png)
Ligand Interaction
![ligand interaction](./Kdata/F000522/ligand_interaction/ligand_interaction_F000522.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. |
-315.398 | -280.857 | 65.594 | -35.504 | -64.632 | 0.221 |
Interactive mode: IFIE and PIEDA for fragment #331(A:601:7IG)
Summations of interaction energy for
fragment #331(A:601:7IG)
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. |
-315.398 | -280.857 | 65.594 | -35.504 | -64.632 | -0.221 |
Interaction energy analysis for fragmet #331(A:601:7IG)
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 | 3 | SER | 1 | 0.819 | 0.899 | 18.755 | 14.952 | 14.952 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 4 | SER | 0 | 0.030 | 0.035 | 17.427 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 5 | VAL | 0 | -0.003 | 0.004 | 12.795 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 6 | ILE | 0 | 0.019 | 0.007 | 14.660 | -0.611 | -0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | LEU | 0 | -0.045 | -0.018 | 9.838 | -0.752 | -0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | THR | 0 | -0.025 | -0.015 | 11.895 | 1.853 | 1.853 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ASN | 0 | -0.027 | -0.004 | 11.150 | -3.048 | -3.048 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | TYR | 0 | 0.040 | 0.013 | 5.212 | 1.239 | 1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | MET | 0 | 0.046 | 0.020 | 6.471 | -1.365 | -1.365 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | ASP | -1 | -0.799 | -0.904 | 9.760 | -19.851 | -19.851 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | THR | 0 | -0.096 | -0.042 | 6.301 | -2.088 | -2.088 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | GLN | 0 | 0.000 | 0.025 | 3.184 | -6.146 | -5.001 | 0.078 | -0.307 | -0.916 | -0.002 |
13 | A | 15 | TYR | 0 | 0.021 | 0.014 | 6.501 | 3.161 | 3.161 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | TYR | 0 | 0.007 | -0.006 | 6.830 | -2.447 | -2.447 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLY | 0 | 0.058 | 0.024 | 8.293 | 2.422 | 2.422 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | GLU | -1 | -1.003 | -0.986 | 10.217 | -17.367 | -17.367 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ILE | 0 | -0.022 | -0.006 | 10.640 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | GLY | 0 | 0.017 | 0.007 | 13.540 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ILE | 0 | -0.018 | -0.013 | 12.656 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLY | 0 | 0.040 | 0.022 | 17.104 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | THR | 0 | -0.103 | -0.031 | 20.674 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | PRO | 0 | 0.029 | -0.014 | 24.152 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | PRO | 0 | -0.005 | -0.003 | 19.801 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLN | 0 | 0.024 | 0.026 | 17.687 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | THR | 0 | -0.001 | -0.006 | 15.655 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | PHE | 0 | 0.028 | 0.013 | 10.623 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | LYS | 1 | 0.982 | 1.006 | 9.515 | 20.085 | 20.085 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | VAL | 0 | -0.004 | -0.006 | 6.214 | -1.480 | -1.480 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | VAL | 0 | 0.055 | 0.032 | 2.359 | 0.373 | 0.982 | 1.583 | -0.371 | -1.820 | 0.000 |
30 | A | 32 | PHE | 0 | -0.003 | 0.002 | 4.505 | -0.716 | -0.566 | -0.001 | -0.009 | -0.141 | 0.000 |
31 | A | 33 | ASP | -1 | -0.693 | -0.792 | 1.662 | -130.057 | -134.568 | 24.613 | -11.224 | -8.877 | -0.122 |
32 | A | 34 | THR | 0 | 0.005 | -0.003 | 4.596 | 0.206 | 0.367 | -0.001 | -0.024 | -0.136 | 0.000 |
33 | A | 35 | GLY | 0 | -0.001 | 0.008 | 2.475 | 7.531 | 8.157 | 0.454 | -0.406 | -0.675 | 0.000 |
34 | A | 36 | SER | 0 | -0.090 | -0.070 | 3.071 | 7.735 | 9.261 | 0.026 | -0.488 | -1.064 | -0.001 |
35 | A | 37 | SER | 0 | 0.035 | -0.005 | 5.092 | 0.999 | 1.048 | -0.001 | -0.002 | -0.047 | 0.000 |
36 | A | 38 | ASN | 0 | -0.024 | -0.005 | 7.430 | 2.501 | 2.501 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | VAL | 0 | 0.038 | 0.027 | 6.992 | -3.225 | -3.225 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | TRP | 0 | -0.028 | -0.014 | 4.299 | 3.605 | 4.090 | -0.001 | -0.028 | -0.456 | 0.000 |
39 | A | 41 | VAL | 0 | 0.038 | 0.027 | 8.068 | -2.019 | -2.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | PRO | 0 | 0.041 | 0.023 | 9.533 | 0.870 | 0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | SER | 0 | -0.001 | 0.000 | 12.125 | 1.126 | 1.126 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | SER | 0 | 0.035 | 0.011 | 15.594 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | LYS | 1 | 0.922 | 0.952 | 18.269 | 13.634 | 13.634 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 53 | CYS | 0 | -0.051 | -0.010 | 9.809 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | SER | 0 | 0.009 | 0.013 | 16.024 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ARG | 1 | 0.939 | 0.948 | 16.025 | 13.478 | 13.478 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | LEU | 0 | -0.005 | -0.003 | 17.064 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | TYR | 0 | -0.023 | -0.003 | 11.708 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | THR | 0 | 0.019 | -0.011 | 12.195 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ALA | 0 | 0.053 | 0.019 | 8.064 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | VAL | 0 | -0.078 | -0.033 | 12.716 | 0.691 | 0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | TYR | 0 | -0.031 | -0.022 | 10.550 | 0.858 | 0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | HIS | 0 | -0.006 | 0.027 | 6.268 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | LYS | 1 | 0.835 | 0.920 | 11.555 | 17.609 | 17.609 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | LEU | 0 | -0.066 | -0.040 | 13.408 | -0.989 | -0.989 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | PHE | 0 | -0.040 | -0.014 | 15.099 | 0.697 | 0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | ASP | -1 | -0.862 | -0.946 | 16.736 | -12.628 | -12.628 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ALA | 0 | -0.007 | -0.002 | 20.458 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | SER | 0 | -0.072 | -0.033 | 21.907 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | ASP | -1 | -0.911 | -0.937 | 23.268 | -11.249 | -11.249 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | SER | 0 | -0.106 | -0.077 | 22.009 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | SER | 0 | -0.007 | -0.011 | 24.148 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | SER | 0 | -0.082 | -0.059 | 22.838 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | TYR | 0 | 0.008 | 0.015 | 20.540 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | LYS | 1 | 0.859 | 0.931 | 22.345 | 11.971 | 11.971 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | HIS | 0 | 0.015 | 0.010 | 21.989 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ASN | 0 | -0.005 | -0.005 | 19.978 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | GLY | 0 | 0.004 | 0.000 | 20.262 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | THR | 0 | -0.058 | -0.026 | 18.553 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLU | -1 | -0.916 | -0.953 | 17.568 | -14.997 | -14.997 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | LEU | 0 | -0.063 | -0.039 | 11.536 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | THR | 0 | -0.019 | -0.008 | 10.527 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | LEU | 0 | -0.015 | -0.007 | 6.829 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ARG | 1 | 0.947 | 0.965 | 6.667 | 21.234 | 21.234 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | TYR | 0 | 0.046 | 0.029 | 2.422 | -6.776 | -0.863 | 3.666 | -1.984 | -7.595 | -0.001 |
76 | A | 79 | SER | 0 | 0.002 | -0.005 | 2.223 | -1.292 | -0.442 | 2.354 | -1.058 | -2.146 | -0.009 |
77 | A | 80 | THR | 0 | 0.011 | 0.005 | 1.781 | -7.499 | -2.963 | 9.400 | -5.006 | -8.931 | 0.007 |
78 | A | 81 | GLY | 0 | 0.020 | 0.010 | 3.843 | 0.906 | 1.703 | 0.009 | -0.118 | -0.687 | 0.000 |
79 | A | 82 | THR | 0 | -0.045 | -0.025 | 4.207 | -2.339 | -2.077 | 0.000 | -0.046 | -0.217 | 0.000 |
80 | A | 83 | VAL | 0 | 0.015 | 0.021 | 5.168 | 0.759 | 0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | SER | 0 | 0.017 | 0.003 | 7.737 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | GLY | 0 | 0.055 | 0.029 | 11.496 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | PHE | 0 | -0.022 | 0.008 | 14.270 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | LEU | 0 | -0.010 | 0.002 | 14.127 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | SER | 0 | -0.028 | -0.032 | 16.251 | 1.290 | 1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | GLN | 0 | 0.010 | 0.006 | 17.130 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ASP | -1 | -0.672 | -0.789 | 18.657 | -12.984 | -12.984 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ILE | 0 | -0.026 | -0.021 | 19.212 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ILE | 0 | 0.018 | 0.005 | 13.509 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | THR | 0 | -0.051 | -0.024 | 17.064 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | VAL | 0 | 0.060 | 0.016 | 13.263 | -0.880 | -0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLY | 0 | 0.045 | 0.021 | 15.860 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | GLY | 0 | -0.040 | -0.025 | 18.047 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ILE | 0 | -0.013 | 0.011 | 18.518 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | THR | 0 | 0.007 | 0.004 | 19.259 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | VAL | 0 | -0.004 | -0.001 | 17.113 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | THR | 0 | -0.017 | 0.009 | 18.978 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | GLN | 0 | 0.007 | 0.008 | 13.723 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | MET | 0 | -0.029 | -0.020 | 16.265 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | PHE | 0 | -0.022 | -0.015 | 12.020 | -1.256 | -1.256 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | GLY | 0 | -0.001 | -0.011 | 11.309 | 1.254 | 1.254 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | GLU | -1 | -0.742 | -0.854 | 11.999 | -16.431 | -16.431 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | VAL | 0 | -0.030 | -0.017 | 8.871 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | THR | 0 | 0.012 | -0.028 | 12.158 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | GLU | -1 | -0.959 | -0.971 | 11.859 | -16.325 | -16.325 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | MET | 0 | 0.023 | 0.004 | 6.844 | -1.030 | -1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | PRO | 0 | -0.012 | -0.004 | 6.453 | 1.153 | 1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ALA | 0 | 0.042 | 0.013 | 6.515 | -1.926 | -1.926 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | LEU | 0 | -0.018 | 0.027 | 6.284 | -0.898 | -0.898 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | PRO | 0 | 0.007 | -0.015 | 2.045 | -0.818 | 0.656 | 5.948 | -2.162 | -5.260 | 0.008 |
111 | A | 114 | PHE | 0 | 0.023 | -0.019 | 2.694 | -8.438 | -4.598 | 2.071 | -1.485 | -4.425 | -0.012 |
112 | A | 115 | MET | 0 | 0.013 | 0.021 | 4.367 | 0.731 | 0.943 | 0.000 | -0.012 | -0.200 | 0.000 |
113 | A | 116 | LEU | 0 | -0.071 | -0.026 | 2.584 | -0.574 | 1.812 | 1.665 | -1.251 | -2.799 | 0.008 |
114 | A | 117 | ALA | 0 | -0.042 | -0.007 | 2.325 | -8.178 | -5.102 | 1.109 | -1.688 | -2.496 | -0.019 |
115 | A | 118 | GLU | -1 | -0.902 | -0.962 | 3.506 | -18.082 | -17.942 | 0.037 | -0.016 | -0.161 | 0.000 |
116 | A | 119 | PHE | 0 | -0.120 | -0.052 | 2.744 | -2.897 | 0.225 | 1.456 | -0.885 | -3.694 | 0.002 |
117 | A | 120 | ASP | -1 | -0.788 | -0.907 | 6.823 | -22.428 | -22.428 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | GLY | 0 | 0.021 | -0.007 | 6.155 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | VAL | 0 | -0.075 | -0.028 | 2.158 | -3.909 | -4.148 | 3.620 | -0.618 | -2.763 | -0.006 |
120 | A | 123 | VAL | 0 | 0.016 | 0.005 | 4.595 | 4.609 | 4.790 | -0.001 | -0.018 | -0.163 | 0.000 |
121 | A | 124 | GLY | 0 | -0.003 | 0.008 | 5.968 | -2.913 | -2.913 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | MET | 0 | -0.065 | -0.041 | 6.823 | 5.252 | 5.252 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | GLY | 0 | 0.032 | 0.015 | 7.662 | 2.140 | 2.140 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | PHE | 0 | -0.032 | 0.001 | 8.585 | 2.239 | 2.239 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ILE | 0 | 0.046 | 0.026 | 11.659 | -1.332 | -1.332 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | GLU | -1 | -0.906 | -0.955 | 14.038 | -17.960 | -17.960 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | GLN | 0 | -0.071 | -0.032 | 9.593 | 1.965 | 1.965 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ALA | 0 | -0.005 | 0.011 | 10.513 | -2.125 | -2.125 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ILE | 0 | -0.015 | -0.010 | 10.341 | 2.069 | 2.069 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | GLY | 0 | 0.005 | -0.012 | 12.840 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | ARG | 1 | 0.882 | 0.936 | 15.695 | 15.899 | 15.899 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | VAL | 0 | 0.007 | 0.021 | 13.729 | 0.892 | 0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | THR | 0 | 0.024 | 0.002 | 14.710 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | PRO | 0 | 0.045 | 0.037 | 11.839 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | ILE | 0 | 0.055 | 0.022 | 11.626 | 1.296 | 1.296 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | PHE | 0 | 0.032 | 0.008 | 13.508 | 1.218 | 1.218 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | ASP | -1 | -0.862 | -0.935 | 15.180 | -17.739 | -17.739 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | ASN | 0 | 0.009 | -0.016 | 17.118 | 1.822 | 1.822 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | ILE | 0 | -0.029 | -0.016 | 15.892 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ILE | 0 | -0.032 | -0.013 | 17.738 | 0.691 | 0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | SER | 0 | -0.068 | -0.037 | 21.005 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | GLN | 0 | -0.093 | -0.054 | 22.094 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | GLY | 0 | -0.021 | 0.007 | 24.718 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | VAL | 0 | -0.023 | -0.015 | 23.145 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | LEU | 0 | -0.055 | -0.022 | 18.886 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | LYS | 1 | 0.942 | 0.974 | 23.491 | 11.341 | 11.341 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | GLU | -1 | -0.923 | -0.960 | 22.031 | -12.664 | -12.664 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | ASP | -1 | -0.896 | -0.944 | 19.806 | -14.263 | -14.263 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | VAL | 0 | -0.002 | -0.008 | 17.091 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | PHE | 0 | -0.023 | -0.010 | 10.278 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | SER | 0 | -0.042 | -0.079 | 14.662 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | PHE | 0 | -0.011 | -0.015 | 8.109 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | TYR | 0 | 0.025 | 0.014 | 13.438 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | TYR | 0 | -0.029 | -0.037 | 6.779 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ASN | 0 | 0.017 | 0.020 | 13.718 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | ARG | 1 | 0.941 | 0.955 | 15.211 | 14.303 | 14.303 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | ASP | -1 | -0.853 | -0.921 | 13.706 | -17.487 | -17.487 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | SER | 0 | -0.091 | -0.063 | 16.259 | 1.079 | 1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | GLU | -1 | -0.904 | -0.944 | 17.968 | -12.866 | -12.866 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | ASN | 0 | -0.069 | -0.026 | 20.071 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | SER | 0 | 0.041 | 0.000 | 20.792 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | GLN | 0 | -0.075 | -0.036 | 21.826 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | SER | 0 | -0.010 | 0.016 | 20.058 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | LEU | 0 | -0.005 | 0.012 | 17.958 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | GLY | 0 | 0.066 | 0.024 | 14.908 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | GLY | 0 | 0.060 | 0.006 | 13.562 | -0.980 | -0.980 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | GLN | 0 | -0.036 | -0.021 | 14.070 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | ILE | 0 | 0.014 | 0.040 | 10.457 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | VAL | 0 | -0.022 | -0.016 | 13.763 | 1.144 | 1.144 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | LEU | 0 | -0.007 | -0.019 | 13.569 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | GLY | 0 | 0.016 | -0.013 | 17.240 | 0.890 | 0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | GLY | 0 | -0.004 | -0.006 | 19.356 | 0.871 | 0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | SER | 0 | 0.069 | 0.074 | 19.026 | -1.296 | -1.296 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ASP | -1 | -0.888 | -0.945 | 20.220 | -12.810 | -12.810 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | PRO | 0 | -0.019 | -0.024 | 21.947 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | GLN | 0 | -0.080 | -0.033 | 23.704 | 0.613 | 0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | HIS | 0 | -0.027 | -0.013 | 19.804 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | TYR | 0 | 0.005 | 0.017 | 21.031 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | GLU | -1 | -0.955 | -0.968 | 22.956 | -10.954 | -10.954 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | GLY | 0 | -0.029 | -0.020 | 25.053 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | ASN | 0 | -0.043 | -0.027 | 26.161 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | PHE | 0 | 0.044 | 0.025 | 18.656 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | HIS | 0 | -0.072 | -0.035 | 21.580 | 1.134 | 1.134 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | TYR | 0 | -0.047 | -0.033 | 19.434 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | ILE | 0 | -0.046 | -0.013 | 17.102 | 0.741 | 0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | ASN | 0 | 0.002 | -0.010 | 17.864 | -0.878 | -0.878 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | LEU | 0 | -0.041 | -0.012 | 13.577 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | ILE | 0 | -0.052 | -0.016 | 14.650 | 0.979 | 0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | LYS | 1 | 0.931 | 0.956 | 14.736 | 18.985 | 18.985 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | THR | 0 | -0.017 | 0.010 | 15.299 | -1.138 | -1.138 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | GLY | 0 | 0.061 | 0.012 | 13.844 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | VAL | 0 | -0.017 | -0.029 | 9.268 | -1.800 | -1.800 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | TRP | 0 | 0.006 | 0.016 | 8.031 | 2.807 | 2.807 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | GLN | 0 | -0.057 | -0.040 | 9.514 | -0.972 | -0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | ILE | 0 | 0.028 | 0.013 | 11.495 | 1.567 | 1.567 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | GLN | 0 | -0.008 | -0.016 | 14.558 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | MET | 0 | -0.051 | -0.014 | 14.475 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | LYS | 1 | 0.895 | 0.927 | 17.710 | 12.501 | 12.501 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | GLY | 0 | 0.079 | 0.035 | 20.196 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | VAL | 0 | -0.008 | 0.002 | 17.069 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | SER | 0 | -0.029 | -0.008 | 20.295 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | VAL | 0 | 0.042 | 0.022 | 21.274 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | GLY | 0 | 0.021 | 0.012 | 23.924 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | SER | 0 | -0.044 | -0.022 | 27.105 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | SER | 0 | -0.005 | -0.018 | 27.168 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | THR | 0 | 0.032 | 0.014 | 24.171 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | LEU | 0 | -0.004 | 0.029 | 22.534 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | LEU | 0 | 0.019 | -0.003 | 19.186 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | CYS | 0 | -0.138 | -0.065 | 16.517 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | GLU | -1 | -0.897 | -0.947 | 20.708 | -10.779 | -10.779 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | ASP | -1 | -0.939 | -0.953 | 23.676 | -10.614 | -10.614 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | GLY | 0 | -0.033 | -0.003 | 21.079 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | LEU | 0 | -0.002 | 0.006 | 12.859 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | ALA | 0 | 0.053 | 0.021 | 11.367 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | LEU | 0 | -0.023 | -0.010 | 4.472 | 1.008 | 1.087 | -0.001 | -0.002 | -0.077 | 0.000 |
216 | A | 220 | VAL | 0 | -0.004 | 0.007 | 8.025 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 221 | ASP | -1 | -0.802 | -0.899 | 2.003 | -94.882 | -92.432 | 6.536 | -4.479 | -4.507 | -0.067 |
218 | A | 222 | THR | 0 | 0.012 | -0.016 | 5.200 | -1.697 | -1.542 | -0.001 | -0.008 | -0.145 | 0.000 |
219 | A | 223 | GLY | 0 | 0.011 | 0.019 | 2.825 | 3.458 | 4.553 | 0.596 | -0.629 | -1.063 | 0.001 |
220 | A | 224 | ALA | 0 | -0.065 | -0.009 | 3.347 | -7.351 | -3.906 | 0.380 | -1.121 | -2.704 | -0.008 |
221 | A | 225 | SER | 0 | -0.006 | -0.034 | 4.641 | 3.977 | 4.318 | 0.001 | -0.029 | -0.312 | 0.000 |
222 | A | 226 | TYR | 0 | -0.020 | -0.016 | 5.036 | 3.641 | 3.641 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 227 | ILE | 0 | -0.011 | 0.019 | 8.229 | -2.177 | -2.177 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 228 | SER | 0 | -0.030 | -0.021 | 7.661 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 229 | GLY | 0 | 0.088 | 0.037 | 9.698 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 230 | SER | 0 | 0.037 | 0.022 | 11.462 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 231 | THR | 0 | -0.014 | -0.063 | 13.395 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 232 | SER | 0 | -0.027 | -0.010 | 14.693 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 233 | SER | 0 | 0.009 | 0.006 | 15.862 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 234 | ILE | 0 | -0.034 | -0.019 | 12.699 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 235 | GLU | -1 | -0.929 | -0.967 | 16.123 | -13.231 | -13.231 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 236 | LYS | 1 | 0.929 | 0.968 | 18.933 | 12.089 | 12.089 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 237 | LEU | 0 | -0.039 | -0.022 | 16.231 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 238 | MET | 0 | -0.011 | -0.015 | 14.394 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 239 | GLU | -1 | -0.956 | -0.962 | 19.484 | -10.546 | -10.546 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 240 | ALA | 0 | -0.034 | -0.017 | 22.857 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 241 | LEU | 0 | -0.056 | -0.027 | 18.644 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 242 | GLY | 0 | -0.002 | 0.016 | 22.369 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 243 | ALA | 0 | -0.048 | -0.018 | 17.063 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 244 | LYS | 1 | 0.876 | 0.933 | 17.559 | 11.441 | 11.441 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 245 | LYS | 1 | 0.910 | 0.958 | 12.898 | 15.022 | 15.022 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 246 | ARG | 1 | 0.805 | 0.890 | 10.436 | 15.812 | 15.812 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 247 | LEU | 0 | -0.041 | -0.011 | 9.564 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 248 | PHE | 0 | 0.028 | -0.009 | 5.751 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 249 | ASP | -1 | -0.714 | -0.830 | 7.498 | -18.082 | -18.082 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 250 | TYR | 0 | 0.065 | 0.022 | 9.613 | 1.284 | 1.284 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 251 | VAL | 0 | -0.018 | -0.010 | 12.814 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 252 | VAL | 0 | 0.090 | 0.054 | 15.060 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 253 | LYS | 1 | 0.892 | 0.947 | 18.219 | 9.787 | 9.787 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 291 | CYS | 0 | 0.044 | 0.029 | 15.262 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 255 | ASN | 0 | -0.019 | -0.021 | 20.714 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 256 | GLU | -1 | -0.904 | -0.968 | 22.744 | -10.367 | -10.367 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 257 | GLY | 0 | 0.012 | 0.029 | 20.935 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 258 | PRO | 0 | 0.012 | -0.015 | 21.567 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 259 | THR | 0 | -0.055 | -0.022 | 24.276 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 260 | LEU | 0 | -0.032 | 0.006 | 19.864 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 261 | PRO | 0 | -0.001 | 0.010 | 23.603 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 262 | ASP | -1 | -0.843 | -0.918 | 23.571 | -12.314 | -12.314 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 263 | ILE | 0 | -0.040 | -0.021 | 18.363 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 264 | SER | 0 | -0.008 | 0.015 | 20.466 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 265 | PHE | 0 | 0.020 | 0.005 | 15.302 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 266 | HIS | 0 | 0.057 | 0.045 | 18.720 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 267 | LEU | 0 | 0.040 | 0.011 | 15.442 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 268 | GLY | 0 | 0.018 | -0.005 | 19.305 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 269 | GLY | 0 | -0.082 | -0.051 | 21.763 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 270 | LYS | 1 | 0.915 | 0.962 | 22.705 | 11.897 | 11.897 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 271 | GLU | -1 | -0.861 | -0.930 | 22.035 | -12.963 | -12.963 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 272 | TYR | 0 | -0.048 | -0.019 | 18.348 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 273 | THR | 0 | 0.018 | -0.008 | 19.692 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 274 | LEU | 0 | -0.074 | -0.031 | 15.659 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 275 | THR | 0 | 0.039 | 0.013 | 20.447 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 276 | SER | 0 | 0.051 | 0.018 | 20.671 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 277 | ALA | 0 | -0.027 | -0.021 | 19.543 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 278 | ASP | -1 | -0.842 | -0.915 | 18.657 | -15.144 | -15.144 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 279 | TYR | 0 | -0.051 | -0.055 | 15.875 | -1.251 | -1.251 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 280 | VAL | 0 | -0.041 | -0.010 | 15.143 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 281 | PHE | 0 | 0.027 | 0.023 | 10.310 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 282 | GLN | 0 | -0.061 | -0.053 | 14.654 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 283 | GLU | -1 | -0.864 | -0.934 | 12.336 | -14.972 | -14.972 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 284 | SER | 0 | -0.051 | -0.048 | 17.273 | 0.608 | 0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 285 | TYR | 0 | 0.067 | 0.049 | 20.595 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 286 | SER | 0 | -0.026 | -0.010 | 22.575 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 287 | SER | 0 | 0.049 | 0.012 | 22.829 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 288 | LYS | 1 | 0.878 | 0.933 | 23.664 | 8.682 | 8.682 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 289 | LYS | 1 | 0.946 | 0.981 | 18.711 | 10.939 | 10.939 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 290 | LEU | 0 | -0.015 | -0.008 | 15.968 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 292 | THR | 0 | 0.035 | 0.020 | 9.161 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 293 | LEU | 0 | 0.028 | 0.019 | 12.570 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 294 | ALA | 0 | -0.012 | 0.000 | 10.764 | -1.016 | -1.016 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 295 | ILE | 0 | -0.004 | -0.014 | 11.735 | -1.329 | -1.329 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 296 | HIS | 0 | -0.037 | -0.014 | 7.439 | 1.133 | 1.133 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 297 | ALA | 0 | 0.018 | 0.010 | 10.519 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 298 | MET | 0 | -0.024 | -0.036 | 5.038 | -3.528 | -3.342 | -0.001 | -0.030 | -0.155 | 0.000 |
294 | A | 299 | ASP | -1 | -0.813 | -0.853 | 8.455 | -18.501 | -18.501 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 300 | ILE | 0 | -0.033 | -0.008 | 6.771 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 301 | PRO | 0 | 0.008 | 0.004 | 9.206 | 1.640 | 1.640 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 302 | PRO | 0 | 0.012 | 0.021 | 11.441 | -0.993 | -0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 303 | PRO | 0 | -0.031 | -0.032 | 12.625 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 304 | THR | 0 | 0.000 | -0.004 | 7.814 | 1.287 | 1.287 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 305 | GLY | 0 | 0.037 | 0.035 | 11.180 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 306 | PRO | 0 | -0.003 | -0.028 | 11.883 | 0.868 | 0.868 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 307 | THR | 0 | -0.049 | -0.038 | 8.900 | 1.051 | 1.051 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 308 | TRP | 0 | 0.036 | 0.022 | 10.711 | -0.825 | -0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 309 | ALA | 0 | -0.019 | 0.012 | 5.741 | -0.994 | -0.994 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 310 | LEU | 0 | -0.011 | -0.020 | 7.904 | 1.413 | 1.413 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 311 | GLY | 0 | 0.087 | 0.046 | 7.274 | -1.669 | -1.669 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 312 | ALA | 0 | 0.002 | -0.017 | 7.844 | 3.516 | 3.516 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 313 | THR | 0 | -0.050 | -0.033 | 10.384 | 1.553 | 1.553 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 314 | PHE | 0 | -0.018 | -0.003 | 11.722 | 1.839 | 1.839 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 315 | ILE | 0 | -0.007 | -0.006 | 9.013 | 1.305 | 1.305 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 316 | ARG | 1 | 0.866 | 0.942 | 11.415 | 23.339 | 23.339 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 317 | LYS | 1 | 0.826 | 0.940 | 15.779 | 15.491 | 15.491 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 318 | PHE | 0 | -0.031 | -0.020 | 16.144 | 1.453 | 1.453 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 319 | TYR | 0 | 0.136 | 0.082 | 15.453 | -1.356 | -1.356 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 320 | THR | 0 | -0.025 | -0.026 | 11.975 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 321 | GLU | -1 | -0.809 | -0.879 | 14.467 | -15.700 | -15.700 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 322 | PHE | 0 | -0.021 | -0.017 | 9.406 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 323 | ASP | -1 | -0.712 | -0.851 | 14.104 | -14.137 | -14.137 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 324 | ARG | 1 | 0.916 | 0.949 | 14.098 | 18.039 | 18.039 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 325 | ARG | 1 | 0.912 | 0.980 | 17.276 | 12.582 | 12.582 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 326 | ASN | 0 | -0.112 | -0.095 | 20.423 | 0.956 | 0.956 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 327 | ASN | 0 | -0.015 | 0.010 | 17.266 | -0.655 | -0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 328 | ARG | 1 | 0.919 | 0.971 | 17.396 | 13.703 | 13.703 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 329 | ILE | 0 | 0.047 | 0.024 | 11.734 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 330 | GLY | 0 | -0.011 | -0.002 | 15.782 | 1.071 | 1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 331 | PHE | 0 | -0.001 | -0.008 | 13.253 | -0.993 | -0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 332 | ALA | 0 | 0.020 | 0.004 | 18.218 | 0.997 | 0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 333 | LEU | 0 | -0.027 | -0.014 | 19.754 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 334 | ALA | 0 | 0.015 | -0.003 | 18.720 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 335 | ARG | 0 | 0.013 | 0.024 | 20.858 | -1.844 | -1.844 | 0.000 | 0.000 | 0.000 | 0.000 |