![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: XN2QQ
Calculation Name: 3OOT-B-Xray37
Preferred Name: Renin
Target Type: SINGLE PROTEIN
Ligand Name: 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1h-indol-5-ol
ligand 3-letter code: SSR
PDB ID: 3OOT
Chain ID: B
ChEMBL ID: CHEMBL286
UniProt ID: P00797
Base Structure: X-ray
Registration Date: 2019-02-14
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 | SSR=1 |
Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5231925.312145 |
---|---|
FMO2-HF: Nuclear repulsion | 5101143.767348 |
FMO2-HF: Total energy | -130781.544797 |
FMO2-MP2: Total energy | -131160.341479 |
3D Structure
Ligand structure
SSR
![ligand structure](./Kdata/F002294/ligand_interaction/ligand_F002294.png)
Ligand Interaction
![ligand interaction](./Kdata/F002294/ligand_interaction/ligand_interaction_F002294.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. |
-357.459 | -319.206 | 84.975 | -42.738 | -80.491 | 0.234 |
Interactive mode: IFIE and PIEDA for fragment #331(B:327:SSR)
Summations of interaction energy for
fragment #331(B:327:SSR)
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. |
-357.459 | -319.206 | 84.975 | -42.738 | -80.491 | -0.234 |
Interaction energy analysis for fragmet #331(B:327:SSR)
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 | B | 2 | SER | 1 | 0.750 | 0.859 | 19.529 | 14.639 | 14.639 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 3 | SER | 0 | 0.075 | 0.032 | 17.997 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 4 | VAL | 0 | 0.001 | 0.011 | 12.977 | 0.650 | 0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 5 | ILE | 0 | 0.017 | 0.008 | 15.151 | -0.644 | -0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 6 | LEU | 0 | -0.052 | -0.022 | 9.943 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 7 | THR | 0 | -0.011 | -0.003 | 11.192 | 1.611 | 1.611 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 8 | ASN | 0 | -0.007 | -0.002 | 9.474 | -3.159 | -3.159 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 9 | TYR | 0 | 0.033 | 0.014 | 5.638 | 1.547 | 1.547 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 10 | MET | 0 | 0.009 | -0.021 | 6.714 | -1.823 | -1.823 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 11 | ASP | -1 | -0.787 | -0.881 | 8.532 | -20.684 | -20.684 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 12 | THR | 0 | -0.096 | -0.037 | 3.858 | -2.663 | -2.368 | 0.001 | -0.042 | -0.255 | 0.000 |
12 | B | 13 | GLN | 0 | 0.000 | 0.011 | 2.146 | -8.845 | -7.836 | 4.435 | -1.598 | -3.846 | -0.009 |
13 | B | 14 | TYR | 0 | 0.039 | 0.039 | 4.363 | 3.135 | 3.324 | 0.000 | -0.043 | -0.146 | 0.000 |
14 | B | 15 | TYR | 0 | 0.004 | 0.002 | 6.750 | -2.095 | -2.095 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 16 | GLY | 0 | 0.048 | 0.020 | 8.618 | 1.995 | 1.995 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 17 | GLU | -1 | -0.971 | -0.974 | 11.419 | -16.576 | -16.576 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 18 | ILE | 0 | -0.043 | -0.023 | 11.679 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 19 | GLY | 0 | 0.011 | 0.014 | 14.389 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 20 | ILE | 0 | -0.034 | -0.028 | 13.220 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 21 | GLY | 0 | 0.060 | 0.025 | 17.827 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 22 | THR | 0 | -0.084 | -0.019 | 21.268 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 23 | PRO | 0 | 0.044 | 0.001 | 24.946 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 24 | PRO | 0 | -0.010 | -0.010 | 20.607 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 25 | GLN | 0 | 0.007 | 0.016 | 18.934 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 26 | THR | 0 | 0.014 | -0.013 | 16.685 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 27 | PHE | 0 | -0.004 | 0.014 | 12.088 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 28 | LYS | 1 | 0.863 | 0.932 | 10.325 | 18.316 | 18.316 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 29 | VAL | 0 | -0.016 | -0.018 | 7.542 | -0.825 | -0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 30 | VAL | 0 | 0.054 | 0.036 | 2.406 | -0.817 | 0.769 | 0.739 | -0.579 | -1.747 | 0.003 |
30 | B | 31 | PHE | 0 | 0.003 | 0.003 | 5.053 | -0.214 | -0.105 | -0.001 | -0.010 | -0.099 | 0.000 |
31 | B | 32 | ASP | -1 | -0.724 | -0.823 | 1.895 | -136.117 | -136.371 | 18.449 | -9.088 | -9.106 | -0.098 |
32 | B | 33 | THR | 0 | -0.007 | -0.008 | 4.606 | -0.384 | -0.151 | -0.001 | -0.022 | -0.210 | 0.000 |
33 | B | 34 | GLY | 0 | 0.008 | 0.005 | 2.484 | 9.364 | 10.216 | 0.364 | -0.489 | -0.727 | -0.001 |
34 | B | 35 | SER | 0 | -0.108 | -0.074 | 2.896 | 4.223 | 6.815 | 0.359 | -1.034 | -1.916 | -0.010 |
35 | B | 36 | SER | 0 | 0.019 | 0.006 | 4.565 | 2.383 | 2.435 | 0.000 | -0.012 | -0.039 | 0.000 |
36 | B | 37 | ASN | 0 | -0.029 | -0.016 | 6.742 | 2.492 | 2.492 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 38 | VAL | 0 | 0.031 | 0.027 | 6.402 | -2.814 | -2.814 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 39 | TRP | 0 | -0.028 | -0.014 | 3.893 | 2.877 | 3.538 | 0.005 | -0.142 | -0.524 | 0.001 |
39 | B | 40 | VAL | 0 | 0.053 | 0.028 | 8.360 | -1.430 | -1.430 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 41 | PRO | 0 | 0.027 | 0.020 | 10.795 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 42 | SER | 0 | -0.020 | -0.029 | 12.644 | 0.846 | 0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 43 | SER | 0 | -0.014 | -0.044 | 15.890 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 44 | LYS | 1 | 0.907 | 0.957 | 18.944 | 13.125 | 13.125 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 52 | CYS | 0 | -0.068 | -0.008 | 10.971 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 46 | SER | 0 | 0.009 | 0.016 | 17.400 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 47 | ARG | 1 | 0.879 | 0.917 | 17.905 | 12.551 | 12.551 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 48 | LEU | 0 | 0.011 | 0.008 | 18.440 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 49 | TYR | 0 | -0.076 | -0.062 | 13.735 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 50 | THR | 0 | 0.013 | -0.010 | 11.678 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 51 | ALA | 0 | 0.086 | 0.040 | 9.240 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 53 | VAL | 0 | -0.060 | -0.022 | 14.143 | 0.882 | 0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 54 | TYR | 0 | -0.062 | -0.037 | 12.125 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 55 | HIS | 0 | 0.001 | -0.001 | 7.404 | 0.850 | 0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 56 | LYS | 1 | 0.817 | 0.908 | 12.172 | 16.750 | 16.750 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 57 | LEU | 0 | -0.037 | -0.025 | 14.386 | -0.677 | -0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 58 | PHE | 0 | -0.039 | -0.012 | 15.878 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 59 | ASP | -1 | -0.801 | -0.864 | 17.668 | -12.060 | -12.060 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 60 | ALA | 0 | -0.027 | -0.019 | 20.979 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 61 | SER | 0 | -0.109 | -0.062 | 22.381 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 62 | ASP | -1 | -0.869 | -0.931 | 23.984 | -10.954 | -10.954 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 63 | SER | 0 | -0.086 | -0.062 | 22.215 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 64 | SER | 0 | -0.020 | -0.017 | 24.667 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 65 | SER | 0 | -0.065 | -0.052 | 22.843 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 66 | TYR | 0 | -0.032 | -0.026 | 19.366 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 67 | LYS | 1 | 0.836 | 0.912 | 21.708 | 12.449 | 12.449 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 68 | HIS | 0 | 0.047 | 0.043 | 19.455 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 69 | ASN | 0 | 0.826 | 0.879 | 19.667 | 13.823 | 13.823 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 70 | GLY | 0 | 0.027 | 0.034 | 21.497 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 71 | THR | 0 | -0.073 | -0.049 | 18.172 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 72 | GLU | -1 | -0.832 | -0.881 | 14.776 | -16.979 | -16.979 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 73 | LEU | 0 | 0.018 | 0.004 | 10.513 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 74 | THR | 0 | -0.004 | -0.015 | 10.767 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 75 | LEU | 0 | -0.060 | -0.014 | 5.738 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 76 | ARG | 1 | 0.971 | 0.986 | 6.253 | 20.482 | 20.482 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 77 | TYR | 0 | 0.027 | 0.000 | 2.128 | -12.804 | -8.217 | 5.887 | -2.331 | -8.144 | -0.003 |
76 | B | 78 | SER | 0 | 0.008 | -0.011 | 2.174 | 0.609 | 3.117 | 2.213 | -1.468 | -3.254 | 0.000 |
77 | B | 79 | THR | 0 | 0.003 | -0.008 | 1.773 | -18.466 | -17.918 | 17.204 | -6.799 | -10.953 | 0.035 |
78 | B | 80 | GLY | 0 | 0.049 | 0.029 | 4.107 | -1.767 | -1.407 | 0.005 | -0.050 | -0.315 | 0.000 |
79 | B | 81 | THR | 0 | -0.107 | -0.062 | 5.966 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 82 | VAL | 0 | 0.015 | 0.028 | 5.780 | 0.768 | 0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 83 | SER | 0 | 0.024 | -0.008 | 8.193 | -0.993 | -0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 84 | GLY | 0 | 0.023 | 0.014 | 11.313 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 85 | PHE | 0 | -0.016 | -0.005 | 14.082 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 86 | LEU | 0 | -0.028 | -0.002 | 13.864 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 87 | SER | 0 | -0.045 | -0.038 | 16.073 | 1.208 | 1.208 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 88 | GLN | 0 | 0.029 | -0.003 | 16.880 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 89 | ASP | -1 | -0.688 | -0.799 | 18.198 | -12.557 | -12.557 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 90 | ILE | 0 | -0.005 | 0.004 | 18.894 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 91 | ILE | 0 | 0.013 | 0.003 | 13.559 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 92 | THR | 0 | -0.028 | -0.013 | 17.533 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 93 | VAL | 0 | 0.043 | 0.008 | 14.000 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 94 | GLY | 0 | 0.071 | 0.041 | 16.601 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 95 | GLY | 0 | -0.022 | -0.001 | 18.614 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 96 | ILE | 0 | -0.012 | 0.000 | 18.913 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 97 | THR | 0 | 0.000 | 0.001 | 19.744 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 98 | VAL | 0 | 0.034 | 0.014 | 16.991 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 99 | THR | 0 | -0.019 | 0.006 | 18.960 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 100 | GLN | 0 | -0.019 | -0.013 | 13.551 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 101 | MET | 0 | -0.037 | -0.012 | 16.122 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 102 | PHE | 0 | -0.019 | -0.005 | 11.998 | -1.266 | -1.266 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 103 | GLY | 0 | 0.036 | 0.003 | 11.103 | 1.127 | 1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 104 | GLU | -1 | -0.731 | -0.819 | 11.820 | -14.835 | -14.835 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 105 | VAL | 0 | -0.029 | -0.007 | 8.603 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 106 | THR | 0 | 0.009 | -0.015 | 12.014 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 107 | GLU | -1 | -0.882 | -0.920 | 12.938 | -14.084 | -14.084 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 108 | MET | 0 | 0.008 | 0.002 | 8.006 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 109 | PRO | 0 | -0.001 | 0.009 | 8.196 | 1.002 | 1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 110 | ALA | 0 | 0.023 | 0.004 | 8.809 | -1.096 | -1.096 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 111 | LEU | 0 | -0.010 | 0.011 | 6.282 | -0.748 | -0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 112 | PRO | 0 | 0.025 | -0.005 | 2.394 | -0.271 | 1.137 | 0.946 | -0.517 | -1.837 | 0.000 |
111 | B | 113 | PHE | 0 | 0.041 | -0.003 | 3.214 | -4.337 | -2.257 | 0.063 | -0.730 | -1.413 | -0.006 |
112 | B | 114 | MET | 0 | -0.026 | 0.003 | 5.091 | -0.190 | -0.086 | -0.001 | -0.005 | -0.099 | 0.000 |
113 | B | 115 | LEU | 0 | -0.042 | -0.011 | 2.666 | 0.677 | 1.575 | 0.200 | -0.187 | -0.910 | -0.001 |
114 | B | 116 | ALA | 0 | -0.009 | 0.013 | 3.395 | -3.873 | -2.701 | 0.034 | -0.528 | -0.679 | -0.004 |
115 | B | 117 | GLU | -1 | -0.819 | -0.885 | 4.199 | -16.394 | -16.299 | 0.001 | -0.019 | -0.077 | 0.000 |
116 | B | 118 | PHE | 0 | -0.026 | -0.018 | 2.359 | -3.033 | -0.532 | 1.028 | -0.778 | -2.750 | 0.000 |
117 | B | 119 | ASP | -1 | -0.816 | -0.902 | 7.859 | -20.047 | -20.047 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 120 | GLY | 0 | 0.009 | -0.013 | 7.375 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 121 | VAL | 0 | -0.043 | -0.006 | 2.276 | -3.713 | -2.575 | 3.131 | -1.024 | -3.245 | 0.005 |
120 | B | 122 | VAL | 0 | 0.021 | -0.001 | 5.149 | 3.248 | 3.368 | -0.001 | -0.007 | -0.112 | 0.000 |
121 | B | 123 | GLY | 0 | -0.008 | 0.006 | 5.866 | -2.913 | -2.913 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 124 | MET | 0 | -0.040 | -0.025 | 6.644 | 5.836 | 5.836 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 125 | GLY | 0 | 0.022 | 0.029 | 7.176 | 2.156 | 2.156 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 126 | PHE | 0 | -0.009 | -0.004 | 8.498 | 2.214 | 2.214 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 127 | ILE | 0 | 0.061 | 0.021 | 11.365 | -1.271 | -1.271 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 128 | GLU | -1 | -0.829 | -0.913 | 13.935 | -19.496 | -19.496 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 129 | GLN | 0 | -0.007 | 0.005 | 8.375 | 3.036 | 3.036 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 130 | ALA | 0 | 0.018 | 0.035 | 9.663 | -1.503 | -1.503 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 131 | ILE | 0 | 0.007 | 0.006 | 7.902 | 2.430 | 2.430 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 132 | GLY | 0 | 0.018 | -0.002 | 11.585 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 133 | ARG | 1 | 0.776 | 0.877 | 14.134 | 19.563 | 19.563 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 134 | VAL | 0 | 0.001 | 0.017 | 12.628 | 0.907 | 0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 135 | THR | 0 | 0.023 | 0.004 | 14.032 | -1.253 | -1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 136 | PRO | 0 | 0.035 | 0.033 | 11.213 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 137 | ILE | 0 | 0.054 | 0.027 | 11.460 | 1.443 | 1.443 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 138 | PHE | 0 | 0.040 | 0.011 | 13.211 | 1.126 | 1.126 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 139 | ASP | -1 | -0.774 | -0.852 | 14.591 | -19.188 | -19.188 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 140 | ASN | 0 | 0.002 | -0.009 | 15.993 | 1.911 | 1.911 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 141 | ILE | 0 | -0.026 | -0.005 | 15.916 | 0.915 | 0.915 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 142 | ILE | 0 | 0.002 | -0.002 | 17.817 | 0.842 | 0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 143 | SER | 0 | -0.090 | -0.054 | 20.850 | 0.920 | 0.920 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 144 | GLN | 0 | -0.080 | -0.051 | 21.411 | 0.921 | 0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 145 | GLY | 0 | -0.001 | 0.004 | 24.045 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 146 | VAL | 0 | -0.064 | -0.017 | 21.865 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 147 | LEU | 0 | -0.056 | -0.023 | 19.580 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 148 | LYS | 1 | 0.775 | 0.880 | 23.463 | 12.250 | 12.250 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 149 | GLU | -1 | -0.789 | -0.878 | 22.775 | -11.781 | -11.781 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 150 | ASP | -1 | -0.840 | -0.934 | 19.668 | -16.372 | -16.372 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 151 | VAL | 0 | -0.003 | -0.014 | 17.740 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 152 | PHE | 0 | -0.040 | -0.023 | 10.540 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 153 | SER | 0 | 0.001 | -0.014 | 14.806 | -1.056 | -1.056 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 154 | PHE | 0 | -0.007 | -0.012 | 8.483 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 155 | TYR | 0 | -0.029 | -0.042 | 13.371 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 156 | TYR | 0 | -0.049 | -0.049 | 7.000 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 157 | ASN | 0 | 0.060 | 0.043 | 13.604 | 1.017 | 1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 158 | ARG | 1 | 0.843 | 0.886 | 13.177 | 14.942 | 14.942 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 159 | ASP | -1 | -0.882 | -0.923 | 13.942 | -14.214 | -14.214 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 160 | SER | 0 | -0.058 | -0.066 | 10.998 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 161 | GLU | -1 | -0.904 | -0.907 | 12.892 | -16.344 | -16.344 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 162 | ASN | 0 | -0.061 | -0.061 | 15.867 | 1.365 | 1.365 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 163 | SER | 0 | 0.006 | 0.017 | 17.462 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 164 | GLN | 0 | -0.067 | -0.032 | 19.766 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 165 | SER | 0 | 0.024 | 0.017 | 17.332 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 166 | LEU | 0 | -0.027 | -0.004 | 17.225 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 167 | GLY | 0 | 0.038 | 0.013 | 13.560 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 168 | GLY | 0 | 0.065 | 0.004 | 13.252 | -1.127 | -1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 169 | GLN | 0 | -0.052 | -0.032 | 14.322 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 170 | ILE | 0 | 0.017 | 0.030 | 9.979 | -1.009 | -1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 171 | VAL | 0 | -0.045 | -0.022 | 14.450 | 1.418 | 1.418 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 172 | LEU | 0 | 0.009 | 0.005 | 13.792 | -0.803 | -0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 173 | GLY | 0 | 0.035 | 0.001 | 17.752 | 0.947 | 0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 174 | GLY | 0 | 0.004 | -0.007 | 20.137 | 0.981 | 0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 175 | SER | 0 | 0.004 | -0.026 | 19.789 | -1.297 | -1.297 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 176 | ASP | -1 | -0.782 | -0.889 | 20.693 | -13.201 | -13.201 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 177 | PRO | 0 | -0.014 | -0.004 | 22.361 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 178 | GLN | 0 | -0.046 | -0.005 | 24.349 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 179 | HIS | 0 | -0.028 | -0.021 | 19.872 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 180 | TYR | 0 | -0.035 | -0.011 | 20.489 | -0.748 | -0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 181 | GLU | -1 | -0.900 | -0.929 | 22.188 | -11.209 | -11.209 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 182 | GLY | 0 | 0.009 | -0.002 | 24.044 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 183 | ASN | 0 | -0.053 | -0.040 | 25.821 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 184 | PHE | 0 | 0.014 | 0.009 | 18.682 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 185 | HIS | 0 | -0.012 | 0.003 | 21.602 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 186 | TYR | 0 | -0.048 | -0.041 | 20.263 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 187 | ILE | 0 | -0.037 | -0.011 | 17.476 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 188 | ASN | 0 | -0.035 | -0.019 | 17.833 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 189 | LEU | 0 | -0.049 | -0.009 | 13.152 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 190 | ILE | 0 | -0.034 | -0.011 | 14.871 | 1.082 | 1.082 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 191 | LYS | 1 | 0.832 | 0.904 | 12.207 | 23.185 | 23.185 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 192 | THR | 0 | 0.037 | 0.011 | 14.963 | -0.943 | -0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 193 | GLY | 0 | -0.015 | -0.013 | 12.866 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 194 | VAL | 0 | -0.003 | -0.016 | 7.666 | -2.357 | -2.357 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 195 | TRP | 0 | 0.014 | 0.007 | 8.243 | 3.428 | 3.428 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 196 | GLN | 0 | -0.038 | -0.028 | 9.629 | -3.758 | -3.758 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 197 | ILE | 0 | 0.033 | 0.011 | 11.249 | 1.979 | 1.979 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 198 | GLN | 0 | -0.038 | -0.033 | 14.596 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 199 | MET | 0 | -0.012 | 0.004 | 12.151 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 200 | LYS | 1 | 0.775 | 0.882 | 17.004 | 13.167 | 13.167 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 201 | GLY | 0 | 0.072 | 0.039 | 18.598 | 0.856 | 0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 202 | VAL | 0 | -0.059 | -0.025 | 13.923 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 203 | SER | 0 | 0.036 | 0.016 | 17.187 | 0.723 | 0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 204 | VAL | 0 | 0.019 | 0.022 | 18.512 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 205 | GLY | 0 | 0.008 | 0.000 | 20.493 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 206 | SER | 0 | -0.030 | -0.012 | 22.482 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 207 | SER | 0 | -0.008 | 0.004 | 23.367 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 208 | THR | 0 | -0.045 | -0.029 | 20.474 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 209 | LEU | 0 | -0.040 | -0.020 | 19.444 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 210 | LEU | 0 | 0.016 | 0.019 | 14.460 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 215 | CYS | 0 | -0.089 | -0.003 | 14.898 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 212 | GLU | -1 | -0.827 | -0.924 | 17.833 | -12.938 | -12.938 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 213 | ASP | -1 | -0.877 | -0.937 | 21.602 | -11.831 | -11.831 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 214 | GLY | 0 | 0.018 | -0.010 | 19.865 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 216 | LEU | 0 | 0.007 | 0.016 | 13.097 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 217 | ALA | 0 | 0.049 | 0.022 | 10.820 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 218 | LEU | 0 | -0.009 | -0.002 | 4.428 | 0.686 | 0.841 | -0.001 | -0.007 | -0.147 | 0.000 |
216 | B | 219 | VAL | 0 | 0.025 | 0.011 | 7.928 | -1.488 | -1.488 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 220 | ASP | -1 | -0.771 | -0.880 | 1.767 | -133.777 | -136.566 | 20.318 | -9.080 | -8.448 | -0.126 |
218 | B | 221 | THR | 0 | 0.033 | -0.016 | 4.819 | -1.195 | -0.958 | -0.001 | -0.023 | -0.213 | 0.000 |
219 | B | 222 | GLY | 0 | 0.027 | 0.032 | 2.280 | 6.877 | 7.758 | 1.851 | -1.020 | -1.711 | 0.003 |
220 | B | 223 | ALA | 0 | -0.058 | -0.020 | 2.568 | -10.093 | -4.973 | 3.870 | -2.032 | -6.958 | -0.024 |
221 | B | 224 | SER | 0 | -0.037 | -0.053 | 2.845 | -0.249 | 3.734 | 1.394 | -1.285 | -4.092 | 0.001 |
222 | B | 225 | TYR | 0 | -0.009 | -0.002 | 2.351 | 0.666 | 2.885 | 1.114 | -0.859 | -2.475 | -0.008 |
223 | B | 226 | ILE | 0 | -0.006 | 0.019 | 5.065 | -1.806 | -1.722 | -0.001 | -0.006 | -0.077 | 0.000 |
224 | B | 227 | SER | 0 | -0.018 | -0.018 | 3.193 | -0.008 | 0.392 | 0.012 | -0.089 | -0.323 | 0.000 |
225 | B | 228 | GLY | 0 | 0.074 | 0.027 | 5.340 | 0.162 | 0.179 | -0.001 | -0.002 | -0.014 | 0.000 |
226 | B | 229 | SER | 0 | 0.031 | 0.027 | 8.147 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 230 | THR | 0 | 0.024 | -0.022 | 10.610 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 231 | SER | 0 | -0.050 | -0.024 | 11.638 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 232 | SER | 0 | -0.010 | -0.004 | 11.911 | 0.832 | 0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 233 | ILE | 0 | -0.006 | -0.007 | 8.472 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 234 | GLU | -1 | -0.750 | -0.837 | 11.948 | -14.459 | -14.459 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 235 | LYS | 1 | 0.840 | 0.884 | 14.951 | 11.972 | 11.972 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 236 | LEU | 0 | -0.008 | 0.008 | 11.537 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 237 | MET | 0 | -0.022 | -0.004 | 11.204 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 238 | GLU | -1 | -0.821 | -0.889 | 15.936 | -10.847 | -10.847 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 239 | ALA | 0 | -0.016 | -0.007 | 18.844 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 240 | LEU | 0 | -0.010 | -0.006 | 15.611 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 241 | GLY | 0 | -0.017 | 0.009 | 19.629 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 242 | ALA | 0 | -0.043 | -0.007 | 15.715 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 243 | LYS | 1 | 0.790 | 0.872 | 16.526 | 12.074 | 12.074 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 244 | LYS | 1 | 0.856 | 0.920 | 11.950 | 15.074 | 15.074 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 245 | ARG | 1 | 0.756 | 0.854 | 9.952 | 18.115 | 18.115 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 246 | LEU | 0 | -0.006 | -0.016 | 10.948 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 247 | PHE | 0 | 0.018 | 0.022 | 6.287 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 248 | ASP | -1 | -0.755 | -0.859 | 7.655 | -20.797 | -20.797 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 249 | TYR | 0 | -0.013 | -0.037 | 8.893 | 1.153 | 1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 250 | VAL | 0 | -0.026 | -0.018 | 11.737 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 251 | VAL | 0 | 0.033 | 0.030 | 14.588 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 252 | LYS | 1 | 0.855 | 0.900 | 17.836 | 10.250 | 10.250 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 290 | CYS | 0 | -0.074 | 0.009 | 16.520 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 254 | ASN | 0 | 0.014 | -0.010 | 21.258 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 255 | GLU | -1 | -0.776 | -0.848 | 21.478 | -10.972 | -10.972 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 256 | GLY | 0 | 0.028 | 0.026 | 18.939 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 257 | PRO | 0 | 0.045 | 0.006 | 19.717 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 258 | THR | 0 | -0.075 | -0.036 | 21.903 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 259 | LEU | 0 | -0.016 | 0.011 | 16.992 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 260 | PRO | 0 | 0.007 | 0.008 | 20.735 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 261 | ASP | -1 | -0.806 | -0.927 | 19.218 | -13.564 | -13.564 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 262 | ILE | 0 | -0.031 | 0.002 | 13.828 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 263 | SER | 0 | -0.040 | -0.018 | 17.160 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 264 | PHE | 0 | 0.016 | -0.008 | 11.927 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 265 | HIS | 0 | -0.048 | -0.028 | 16.784 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 266 | LEU | 0 | 0.007 | -0.005 | 15.098 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 267 | GLY | 0 | 0.007 | -0.004 | 18.987 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 268 | GLY | 0 | 0.023 | 0.014 | 20.977 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 269 | LYS | 1 | 0.829 | 0.923 | 21.993 | 14.701 | 14.701 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 270 | GLU | -1 | -0.825 | -0.896 | 20.705 | -13.440 | -13.440 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 271 | TYR | 0 | -0.017 | -0.005 | 17.373 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 272 | THR | 0 | 0.005 | -0.009 | 17.641 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 273 | LEU | 0 | -0.043 | -0.004 | 12.975 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 274 | THR | 0 | 0.051 | -0.002 | 17.172 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 275 | SER | 0 | 0.015 | -0.008 | 17.194 | -0.855 | -0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 276 | ALA | 0 | -0.005 | -0.007 | 16.913 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 277 | ASP | -1 | -0.756 | -0.832 | 15.573 | -15.735 | -15.735 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 278 | TYR | 0 | -0.029 | -0.037 | 12.143 | -1.447 | -1.447 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 279 | VAL | 0 | -0.061 | -0.012 | 12.262 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 280 | PHE | 0 | -0.007 | 0.004 | 8.575 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 281 | GLN | 0 | 0.003 | -0.031 | 14.176 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 282 | GLU | -1 | -0.748 | -0.844 | 14.601 | -15.179 | -15.179 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 283 | SER | 0 | -0.075 | -0.073 | 17.806 | 0.822 | 0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 284 | TYR | 0 | 0.123 | 0.058 | 21.236 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 285 | SER | 0 | -0.021 | 0.002 | 23.885 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 286 | SER | 0 | 0.026 | 0.007 | 24.317 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 287 | LYS | 1 | 0.877 | 0.922 | 26.180 | 8.817 | 8.817 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 288 | LYS | 1 | 0.961 | 0.980 | 21.352 | 10.838 | 10.838 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 289 | LEU | 0 | 0.004 | 0.013 | 17.488 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 291 | THR | 0 | 0.032 | -0.017 | 9.933 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 292 | LEU | 0 | -0.006 | 0.008 | 11.474 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 293 | ALA | 0 | 0.004 | 0.020 | 8.053 | -1.107 | -1.107 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 294 | ILE | 0 | -0.004 | -0.012 | 6.954 | -1.529 | -1.529 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 295 | HIS | 0 | -0.012 | -0.011 | 3.886 | 0.221 | 0.491 | 0.000 | -0.021 | -0.248 | 0.000 |
292 | B | 296 | ALA | 0 | -0.023 | -0.009 | 5.457 | -0.771 | -0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 297 | MET | 0 | -0.012 | -0.023 | 2.567 | -3.947 | -1.398 | 1.362 | -0.802 | -3.109 | 0.008 |
294 | B | 298 | ASP | -1 | -0.850 | -0.890 | 6.136 | -18.161 | -18.161 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 299 | ILE | 0 | -0.001 | 0.009 | 4.757 | 0.074 | 0.232 | -0.001 | -0.003 | -0.155 | 0.000 |
296 | B | 300 | PRO | 0 | 0.055 | 0.021 | 7.914 | 1.078 | 1.078 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 301 | PRO | 0 | -0.026 | -0.001 | 11.243 | -1.170 | -1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 302 | PRO | 0 | -0.029 | -0.027 | 12.700 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 303 | THR | 0 | 0.014 | 0.001 | 7.663 | 0.814 | 0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 304 | GLY | 0 | 0.047 | 0.047 | 11.092 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 305 | PRO | 0 | -0.051 | -0.036 | 12.265 | 1.174 | 1.174 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 306 | THR | 0 | -0.055 | -0.033 | 8.539 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 307 | TRP | 0 | 0.041 | 0.009 | 8.562 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 308 | ALA | 0 | -0.036 | -0.020 | 4.893 | -1.856 | -1.730 | -0.001 | -0.007 | -0.118 | 0.000 |
305 | B | 309 | LEU | 0 | -0.027 | -0.023 | 6.834 | 2.256 | 2.256 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 310 | GLY | 0 | 0.075 | 0.044 | 6.403 | -0.832 | -0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 311 | ALA | 0 | 0.007 | -0.010 | 7.173 | 4.169 | 4.169 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 312 | THR | 0 | -0.051 | -0.044 | 8.175 | 2.019 | 2.019 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 313 | PHE | 0 | -0.011 | -0.004 | 10.056 | 2.088 | 2.088 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 314 | ILE | 0 | -0.028 | -0.009 | 8.217 | 1.274 | 1.274 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 315 | ARG | 1 | 0.859 | 0.937 | 9.166 | 24.900 | 24.900 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 316 | LYS | 1 | 0.771 | 0.887 | 14.453 | 16.154 | 16.154 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 317 | PHE | 0 | -0.037 | -0.015 | 15.319 | 1.490 | 1.490 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 318 | TYR | 0 | 0.065 | 0.043 | 14.653 | -1.659 | -1.659 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 319 | THR | 0 | -0.017 | -0.020 | 11.984 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 320 | GLU | -1 | -0.749 | -0.820 | 14.643 | -15.750 | -15.750 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 321 | PHE | 0 | -0.011 | -0.013 | 9.675 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 322 | ASP | -1 | -0.764 | -0.862 | 14.730 | -14.491 | -14.491 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 323 | ARG | 1 | 0.839 | 0.891 | 14.314 | 19.576 | 19.576 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 324 | ARG | 1 | 0.901 | 0.950 | 18.070 | 12.878 | 12.878 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 325 | ASN | 0 | -0.107 | -0.075 | 20.910 | 1.349 | 1.349 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 326 | ASN | 0 | -0.007 | -0.014 | 16.879 | -0.838 | -0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 327 | ARG | 1 | 0.760 | 0.876 | 17.235 | 16.325 | 16.325 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 328 | ILE | 0 | 0.024 | 0.011 | 11.818 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 329 | GLY | 0 | -0.001 | -0.002 | 15.875 | 1.389 | 1.389 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 330 | PHE | 0 | 0.001 | -0.001 | 13.133 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 331 | ALA | 0 | 0.026 | 0.025 | 18.170 | 1.028 | 1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 332 | LEU | 0 | -0.032 | -0.011 | 19.168 | -0.864 | -0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 333 | ALA | 0 | 0.001 | -0.013 | 17.283 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 334 | ARG | 0 | 0.000 | 0.018 | 19.387 | -2.450 | -2.450 | 0.000 | 0.000 | 0.000 | 0.000 |