![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 59VZZ
Calculation Name: 2IKO-A-Xray76
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: 2019-08-29
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D (modified ligand charge) |
Complement | MOE:Homology Modeling |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 331 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -5172127.791544 |
---|---|
FMO2-HF: Nuclear repulsion | 5041636.767614 |
FMO2-HF: Total energy | -130491.02393 |
FMO2-MP2: Total energy | -130868.433504 |
3D Structure
Ligand structure
7IG
![ligand structure](./Kdata/F013200/ligand_interaction/ligand_F013200.png)
Ligand Interaction
![ligand interaction](./Kdata/F013200/ligand_interaction/ligand_interaction_F013200.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. |
-89.403 | -53.682 | 53.449 | -27.261 | -61.914 | 0.075 |
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. |
-89.403 | -53.682 | 53.449 | -27.261 | -61.914 | -0.075 |
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 | 0.818 | 0.898 | 18.807 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 4 | SER | 0 | 0.029 | 0.034 | 17.470 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 5 | VAL | 0 | -0.002 | 0.005 | 12.758 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 6 | ILE | 0 | 0.016 | 0.005 | 14.702 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | LEU | 0 | -0.042 | -0.016 | 9.864 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | THR | 0 | -0.028 | -0.017 | 11.891 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ASN | 0 | -0.027 | -0.004 | 11.152 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | TYR | 0 | 0.039 | 0.013 | 5.212 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | MET | 0 | 0.043 | 0.019 | 6.471 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | ASP | -1 | -0.803 | -0.907 | 9.760 | -0.721 | -0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | THR | 0 | -0.095 | -0.041 | 6.301 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | GLN | 0 | 0.009 | 0.031 | 3.183 | -1.786 | -0.658 | 0.079 | -0.299 | -0.909 | -0.001 |
13 | A | 15 | TYR | 0 | 0.019 | 0.012 | 6.510 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | TYR | 0 | 0.013 | -0.002 | 6.837 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLY | 0 | 0.054 | 0.022 | 8.287 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | GLU | -1 | -1.005 | -0.987 | 10.201 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ILE | 0 | -0.020 | -0.005 | 10.601 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | GLY | 0 | 0.015 | 0.005 | 13.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ILE | 0 | -0.015 | -0.012 | 12.630 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLY | 0 | 0.040 | 0.022 | 17.077 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | THR | 0 | -0.104 | -0.031 | 20.648 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | PRO | 0 | 0.026 | -0.016 | 24.127 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | PRO | 0 | -0.004 | -0.003 | 19.777 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLN | 0 | 0.022 | 0.025 | 17.676 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | THR | 0 | -0.002 | -0.007 | 15.641 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | PHE | 0 | 0.028 | 0.013 | 10.619 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | LYS | 1 | 0.979 | 1.004 | 9.527 | 1.026 | 1.026 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | VAL | 0 | -0.005 | -0.007 | 6.204 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | VAL | 0 | 0.063 | 0.037 | 2.330 | -1.033 | -0.475 | 1.669 | -0.403 | -1.824 | 0.002 |
30 | A | 32 | PHE | 0 | -0.017 | -0.006 | 4.475 | 0.173 | 0.307 | -0.001 | -0.010 | -0.124 | 0.000 |
31 | A | 33 | ASP | -1 | -0.688 | -0.810 | 2.017 | -10.781 | -11.572 | 11.629 | -4.105 | -6.734 | -0.048 |
32 | A | 34 | THR | 0 | -0.013 | -0.013 | 4.612 | 0.162 | 0.290 | -0.001 | -0.019 | -0.109 | 0.000 |
33 | A | 35 | GLY | 0 | 0.002 | 0.010 | 2.616 | 1.299 | 1.920 | 0.390 | -0.401 | -0.610 | 0.001 |
34 | A | 36 | SER | 0 | -0.098 | -0.076 | 3.398 | 2.690 | 3.677 | 0.023 | -0.215 | -0.795 | 0.002 |
35 | A | 37 | SER | 0 | 0.026 | -0.011 | 5.112 | -0.712 | -0.688 | -0.001 | -0.002 | -0.022 | 0.000 |
36 | A | 38 | ASN | 0 | -0.028 | -0.009 | 7.422 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | VAL | 0 | 0.039 | 0.027 | 7.000 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | TRP | 0 | -0.026 | -0.013 | 4.324 | -0.573 | -0.132 | 0.000 | -0.029 | -0.412 | 0.000 |
39 | A | 41 | VAL | 0 | 0.038 | 0.027 | 8.050 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | PRO | 0 | 0.043 | 0.024 | 9.547 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | SER | 0 | -0.002 | 0.000 | 12.124 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | SER | 0 | 0.033 | 0.010 | 15.593 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | LYS | 1 | 0.919 | 0.950 | 18.268 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 53 | CYS | 0 | -0.047 | -0.007 | 9.809 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | SER | 0 | 0.007 | 0.012 | 16.023 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ARG | 1 | 0.939 | 0.948 | 16.046 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | LEU | 0 | -0.009 | -0.005 | 17.073 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | TYR | 0 | -0.022 | -0.002 | 11.723 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | THR | 0 | 0.016 | -0.012 | 12.195 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ALA | 0 | 0.057 | 0.022 | 8.064 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | VAL | 0 | -0.082 | -0.036 | 12.716 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | TYR | 0 | -0.033 | -0.024 | 10.550 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | HIS | 0 | -0.002 | 0.030 | 6.268 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | LYS | 1 | 0.831 | 0.918 | 11.555 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | LEU | 0 | -0.065 | -0.040 | 13.427 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | PHE | 0 | -0.040 | -0.014 | 15.093 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | ASP | -1 | -0.863 | -0.946 | 16.736 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ALA | 0 | -0.006 | -0.002 | 20.458 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | SER | 0 | -0.074 | -0.034 | 21.897 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | ASP | -1 | -0.913 | -0.938 | 23.263 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | SER | 0 | -0.105 | -0.076 | 21.992 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | SER | 0 | -0.010 | -0.013 | 24.130 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | SER | 0 | -0.084 | -0.060 | 22.806 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | TYR | 0 | 0.009 | 0.016 | 20.570 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | LYS | 1 | 0.857 | 0.930 | 22.370 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | HIS | 0 | 0.014 | 0.010 | 22.014 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ASN | 0 | -0.005 | -0.005 | 20.002 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | GLY | 0 | 0.002 | -0.001 | 20.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | THR | 0 | -0.059 | -0.027 | 18.574 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLU | -1 | -0.917 | -0.954 | 17.570 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | LEU | 0 | -0.063 | -0.039 | 11.558 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | THR | 0 | -0.022 | -0.009 | 10.529 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | LEU | 0 | -0.016 | -0.008 | 6.829 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ARG | 1 | 0.938 | 0.960 | 6.669 | -1.656 | -1.656 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | TYR | 0 | 0.058 | 0.039 | 2.421 | -8.650 | -2.211 | 3.762 | -2.248 | -7.953 | 0.011 |
76 | A | 79 | SER | 0 | -0.009 | -0.010 | 2.380 | -1.538 | -0.459 | 1.818 | -0.842 | -2.054 | -0.003 |
77 | A | 80 | THR | 0 | 0.015 | 0.001 | 1.874 | -15.681 | -10.977 | 9.396 | -5.110 | -8.990 | 0.021 |
78 | A | 81 | GLY | 0 | 0.010 | 0.004 | 3.842 | -3.391 | -2.594 | 0.009 | -0.126 | -0.680 | 0.000 |
79 | A | 82 | THR | 0 | -0.045 | -0.025 | 4.212 | 0.823 | 1.101 | 0.000 | -0.042 | -0.236 | 0.000 |
80 | A | 83 | VAL | 0 | 0.015 | 0.021 | 5.166 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | SER | 0 | 0.015 | 0.002 | 7.735 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | GLY | 0 | 0.055 | 0.028 | 11.499 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | PHE | 0 | -0.026 | 0.006 | 14.268 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | LEU | 0 | -0.008 | 0.003 | 14.147 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | SER | 0 | -0.030 | -0.033 | 16.277 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | GLN | 0 | 0.010 | 0.006 | 17.153 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ASP | -1 | -0.671 | -0.789 | 18.624 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ILE | 0 | -0.028 | -0.022 | 19.170 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ILE | 0 | 0.020 | 0.007 | 13.468 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | THR | 0 | -0.053 | -0.025 | 17.025 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | VAL | 0 | 0.064 | 0.019 | 13.293 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLY | 0 | 0.045 | 0.022 | 15.814 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | GLY | 0 | -0.043 | -0.027 | 18.003 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ILE | 0 | -0.013 | 0.011 | 18.573 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | THR | 0 | 0.006 | 0.003 | 19.210 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | VAL | 0 | -0.003 | -0.001 | 17.069 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | THR | 0 | -0.020 | 0.008 | 18.929 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | GLN | 0 | 0.009 | 0.009 | 13.732 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | MET | 0 | -0.031 | -0.021 | 16.281 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | PHE | 0 | -0.019 | -0.014 | 12.043 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | GLY | 0 | 0.001 | -0.011 | 11.334 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | GLU | -1 | -0.744 | -0.855 | 12.032 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | VAL | 0 | -0.026 | -0.015 | 8.871 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | THR | 0 | 0.008 | -0.030 | 12.157 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | GLU | -1 | -0.961 | -0.974 | 11.858 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | MET | 0 | 0.026 | 0.006 | 6.843 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | PRO | 0 | -0.012 | -0.004 | 6.453 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ALA | 0 | 0.039 | 0.011 | 6.528 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | LEU | 0 | -0.023 | 0.025 | 6.285 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | PRO | 0 | 0.014 | -0.010 | 2.036 | -1.865 | -0.451 | 6.026 | -2.197 | -5.243 | 0.011 |
111 | A | 114 | PHE | 0 | 0.030 | -0.015 | 2.690 | -7.142 | -3.429 | 2.110 | -1.417 | -4.406 | -0.009 |
112 | A | 115 | MET | 0 | 0.004 | 0.016 | 4.367 | -0.098 | 0.136 | 0.000 | -0.011 | -0.221 | 0.000 |
113 | A | 116 | LEU | 0 | -0.075 | -0.028 | 2.584 | -1.988 | 0.444 | 1.660 | -1.271 | -2.820 | 0.008 |
114 | A | 117 | ALA | 0 | -0.034 | -0.002 | 2.325 | -6.453 | -3.452 | 1.108 | -1.647 | -2.462 | -0.018 |
115 | A | 118 | GLU | -1 | -0.910 | -0.967 | 3.506 | 0.008 | 0.160 | 0.037 | -0.008 | -0.182 | 0.000 |
116 | A | 119 | PHE | 0 | -0.116 | -0.049 | 2.745 | -3.505 | -0.323 | 1.433 | -0.879 | -3.737 | 0.004 |
117 | A | 120 | ASP | -1 | -0.793 | -0.910 | 6.823 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | GLY | 0 | 0.019 | -0.008 | 6.165 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | VAL | 0 | -0.062 | -0.018 | 2.151 | -0.745 | -1.143 | 3.751 | -0.583 | -2.771 | -0.002 |
120 | A | 123 | VAL | 0 | 0.005 | -0.002 | 4.557 | 0.088 | 0.224 | -0.001 | -0.019 | -0.117 | 0.000 |
121 | A | 124 | GLY | 0 | 0.009 | 0.015 | 6.204 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | MET | 0 | -0.075 | -0.046 | 6.822 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | GLY | 0 | 0.035 | 0.017 | 7.686 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | PHE | 0 | -0.037 | -0.002 | 8.653 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ILE | 0 | 0.043 | 0.025 | 11.721 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | GLU | -1 | -0.911 | -0.958 | 14.135 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | GLN | 0 | -0.069 | -0.031 | 9.666 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ALA | 0 | -0.002 | 0.014 | 10.549 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ILE | 0 | -0.013 | -0.009 | 10.344 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | GLY | 0 | 0.003 | -0.013 | 12.844 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | ARG | 1 | 0.879 | 0.934 | 15.698 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | VAL | 0 | 0.007 | 0.021 | 13.737 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | THR | 0 | 0.022 | 0.001 | 14.710 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | PRO | 0 | 0.049 | 0.040 | 11.979 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | ILE | 0 | 0.056 | 0.022 | 11.636 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | PHE | 0 | 0.033 | 0.008 | 13.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | ASP | -1 | -0.862 | -0.935 | 15.217 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | ASN | 0 | 0.007 | -0.017 | 17.120 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | ILE | 0 | -0.029 | -0.016 | 15.945 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ILE | 0 | -0.032 | -0.013 | 17.782 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | SER | 0 | -0.069 | -0.038 | 21.028 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | GLN | 0 | -0.094 | -0.054 | 22.076 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | GLY | 0 | -0.022 | 0.007 | 24.765 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | VAL | 0 | -0.025 | -0.016 | 23.196 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | LEU | 0 | -0.053 | -0.020 | 18.930 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | LYS | 1 | 0.940 | 0.973 | 23.533 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | GLU | -1 | -0.925 | -0.961 | 22.087 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | ASP | -1 | -0.897 | -0.944 | 19.872 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | VAL | 0 | -0.002 | -0.008 | 17.160 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | PHE | 0 | -0.022 | -0.009 | 10.332 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | SER | 0 | -0.043 | -0.079 | 14.721 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | PHE | 0 | -0.006 | -0.011 | 8.127 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | TYR | 0 | 0.020 | 0.011 | 13.445 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | TYR | 0 | -0.027 | -0.036 | 6.766 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ASN | 0 | 0.014 | 0.018 | 13.713 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | ARG | 1 | 0.940 | 0.955 | 15.232 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | ASP | -1 | -0.851 | -0.919 | 13.706 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | SER | 0 | -0.093 | -0.064 | 16.259 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | GLU | -1 | -0.905 | -0.945 | 17.968 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | ASN | 0 | -0.071 | -0.027 | 20.071 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | SER | 0 | 0.041 | 0.001 | 20.792 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | GLN | 0 | -0.076 | -0.037 | 21.825 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | SER | 0 | -0.010 | 0.015 | 20.070 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | LEU | 0 | -0.006 | 0.011 | 17.977 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | GLY | 0 | 0.067 | 0.025 | 14.916 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | GLY | 0 | 0.062 | 0.007 | 13.576 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | GLN | 0 | -0.038 | -0.022 | 14.088 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | ILE | 0 | 0.018 | 0.042 | 10.491 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | VAL | 0 | -0.025 | -0.018 | 13.794 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | LEU | 0 | -0.005 | -0.018 | 13.614 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | GLY | 0 | 0.015 | -0.014 | 17.279 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | GLY | 0 | -0.006 | -0.007 | 19.390 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | SER | 0 | 0.070 | 0.075 | 19.065 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ASP | -1 | -0.889 | -0.945 | 20.236 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | PRO | 0 | -0.021 | -0.025 | 21.966 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | GLN | 0 | -0.082 | -0.034 | 23.721 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | HIS | 0 | -0.026 | -0.012 | 19.808 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | TYR | 0 | 0.007 | 0.018 | 21.029 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | GLU | -1 | -0.957 | -0.969 | 23.003 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | GLY | 0 | -0.030 | -0.020 | 25.087 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | ASN | 0 | -0.045 | -0.028 | 26.254 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | PHE | 0 | 0.046 | 0.026 | 18.736 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | HIS | 0 | -0.074 | -0.036 | 21.574 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | TYR | 0 | -0.047 | -0.033 | 19.555 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | ILE | 0 | -0.046 | -0.013 | 17.033 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | ASN | 0 | 0.000 | -0.011 | 17.871 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | LEU | 0 | -0.039 | -0.011 | 13.692 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | ILE | 0 | -0.053 | -0.017 | 14.722 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | LYS | 1 | 0.929 | 0.955 | 14.864 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | THR | 0 | -0.018 | 0.010 | 15.446 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | GLY | 0 | 0.060 | 0.011 | 13.963 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | VAL | 0 | -0.015 | -0.027 | 9.389 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | TRP | 0 | 0.006 | 0.015 | 8.143 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | GLN | 0 | -0.055 | -0.038 | 9.517 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | ILE | 0 | 0.026 | 0.012 | 11.537 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | GLN | 0 | -0.010 | -0.017 | 14.597 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | MET | 0 | -0.049 | -0.013 | 14.477 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | LYS | 1 | 0.893 | 0.926 | 17.725 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | GLY | 0 | 0.078 | 0.035 | 20.196 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | VAL | 0 | -0.006 | 0.003 | 17.069 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | SER | 0 | -0.031 | -0.009 | 20.281 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | VAL | 0 | 0.044 | 0.023 | 21.194 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | GLY | 0 | 0.021 | 0.012 | 23.837 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | SER | 0 | -0.045 | -0.023 | 27.006 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | SER | 0 | -0.006 | -0.019 | 27.101 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | THR | 0 | 0.033 | 0.014 | 24.168 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | LEU | 0 | -0.006 | 0.028 | 22.488 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | LEU | 0 | 0.020 | -0.002 | 19.142 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | CYS | 0 | -0.136 | -0.064 | 16.597 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | GLU | -1 | -0.899 | -0.948 | 20.758 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | ASP | -1 | -0.941 | -0.955 | 23.746 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | GLY | 0 | -0.033 | -0.004 | 21.131 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | LEU | 0 | -0.003 | 0.006 | 12.954 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | ALA | 0 | 0.051 | 0.019 | 11.398 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | LEU | 0 | -0.019 | -0.008 | 4.570 | 0.084 | 0.171 | -0.001 | -0.001 | -0.085 | 0.000 |
216 | A | 220 | VAL | 0 | -0.012 | 0.002 | 7.996 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 221 | ASP | -1 | -0.807 | -0.899 | 1.972 | -24.673 | -24.821 | 7.549 | -3.505 | -3.895 | -0.053 |
218 | A | 222 | THR | 0 | -0.002 | -0.026 | 5.070 | -0.274 | -0.176 | -0.001 | -0.009 | -0.088 | 0.000 |
219 | A | 223 | GLY | 0 | 0.031 | 0.031 | 2.733 | 0.028 | 1.570 | 0.600 | -0.817 | -1.325 | 0.005 |
220 | A | 224 | ALA | 0 | -0.053 | 0.000 | 3.342 | -2.057 | 1.205 | 0.406 | -0.984 | -2.684 | -0.006 |
221 | A | 225 | SER | 0 | -0.010 | -0.037 | 4.459 | -0.092 | 0.287 | 0.001 | -0.038 | -0.343 | 0.000 |
222 | A | 226 | TYR | 0 | -0.023 | -0.019 | 5.037 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 227 | ILE | 0 | -0.013 | 0.018 | 8.117 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 228 | SER | 0 | -0.027 | -0.019 | 7.602 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 229 | GLY | 0 | 0.084 | 0.035 | 9.635 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 230 | SER | 0 | 0.038 | 0.023 | 11.478 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 231 | THR | 0 | -0.014 | -0.063 | 13.466 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 232 | SER | 0 | -0.030 | -0.011 | 14.758 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 233 | SER | 0 | 0.008 | 0.005 | 15.862 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 234 | ILE | 0 | -0.033 | -0.017 | 12.691 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 235 | GLU | -1 | -0.930 | -0.967 | 16.124 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 236 | LYS | 1 | 0.927 | 0.966 | 18.960 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 237 | LEU | 0 | -0.038 | -0.021 | 16.176 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 238 | MET | 0 | -0.010 | -0.014 | 14.394 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 239 | GLU | -1 | -0.958 | -0.963 | 19.484 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 240 | ALA | 0 | -0.036 | -0.018 | 22.857 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 241 | LEU | 0 | -0.055 | -0.027 | 18.644 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 242 | GLY | 0 | -0.004 | 0.015 | 22.369 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 243 | ALA | 0 | -0.047 | -0.018 | 17.063 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 244 | LYS | 1 | 0.874 | 0.932 | 17.559 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 245 | LYS | 1 | 0.911 | 0.958 | 12.898 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 246 | ARG | 1 | 0.802 | 0.888 | 10.436 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 247 | LEU | 0 | -0.043 | -0.012 | 9.564 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 248 | PHE | 0 | 0.033 | -0.007 | 5.751 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 249 | ASP | -1 | -0.711 | -0.827 | 7.498 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 250 | TYR | 0 | 0.064 | 0.022 | 9.613 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 251 | VAL | 0 | -0.018 | -0.010 | 12.814 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 252 | VAL | 0 | 0.090 | 0.054 | 15.060 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 253 | LYS | 1 | 0.890 | 0.946 | 18.219 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 291 | CYS | 0 | 0.045 | 0.030 | 15.262 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 255 | ASN | 0 | -0.021 | -0.022 | 20.714 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 256 | GLU | -1 | -0.905 | -0.968 | 22.744 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 257 | GLY | 0 | 0.013 | 0.030 | 20.935 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 258 | PRO | 0 | 0.012 | -0.015 | 21.567 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 259 | THR | 0 | -0.057 | -0.023 | 24.276 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 260 | LEU | 0 | -0.032 | 0.007 | 19.864 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 261 | PRO | 0 | -0.002 | 0.009 | 23.603 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 262 | ASP | -1 | -0.843 | -0.918 | 23.468 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 263 | ILE | 0 | -0.039 | -0.021 | 18.299 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 264 | SER | 0 | -0.008 | 0.014 | 20.368 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 265 | PHE | 0 | 0.022 | 0.006 | 15.262 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 266 | HIS | 0 | 0.055 | 0.043 | 18.662 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 267 | LEU | 0 | 0.043 | 0.012 | 15.374 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 268 | GLY | 0 | 0.019 | -0.005 | 19.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 269 | GLY | 0 | -0.084 | -0.052 | 21.724 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 270 | LYS | 1 | 0.914 | 0.961 | 22.608 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 271 | GLU | -1 | -0.862 | -0.930 | 21.964 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 272 | TYR | 0 | -0.047 | -0.019 | 18.230 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 273 | THR | 0 | 0.017 | -0.009 | 19.591 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 274 | LEU | 0 | -0.071 | -0.029 | 15.519 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 275 | THR | 0 | 0.036 | 0.011 | 20.312 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 276 | SER | 0 | 0.051 | 0.017 | 20.671 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 277 | ALA | 0 | -0.029 | -0.022 | 19.543 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 278 | ASP | -1 | -0.841 | -0.915 | 18.491 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 279 | TYR | 0 | -0.049 | -0.053 | 15.875 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 280 | VAL | 0 | -0.043 | -0.011 | 15.143 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 281 | PHE | 0 | 0.030 | 0.025 | 10.310 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 282 | GLN | 0 | -0.062 | -0.053 | 14.654 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 283 | GLU | -1 | -0.862 | -0.933 | 12.336 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 284 | SER | 0 | -0.053 | -0.049 | 17.273 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 285 | TYR | 0 | 0.067 | 0.049 | 20.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 286 | SER | 0 | -0.027 | -0.011 | 22.575 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 287 | SER | 0 | 0.049 | 0.012 | 22.829 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 288 | LYS | 1 | 0.876 | 0.932 | 23.664 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 289 | LYS | 1 | 0.947 | 0.981 | 18.711 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 290 | LEU | 0 | -0.015 | -0.008 | 15.968 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 292 | THR | 0 | 0.036 | 0.021 | 9.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 293 | LEU | 0 | 0.025 | 0.018 | 12.570 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 294 | ALA | 0 | -0.011 | 0.002 | 10.764 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 295 | ILE | 0 | -0.004 | -0.014 | 11.642 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 296 | HIS | 0 | -0.035 | -0.013 | 7.439 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 297 | ALA | 0 | 0.012 | 0.007 | 10.501 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 298 | MET | 0 | -0.015 | -0.031 | 5.120 | 0.405 | 0.513 | -0.001 | -0.024 | -0.083 | 0.000 |
294 | A | 299 | ASP | -1 | -0.818 | -0.856 | 8.520 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 300 | ILE | 0 | -0.024 | -0.004 | 6.947 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 301 | PRO | 0 | 0.007 | 0.004 | 9.319 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 302 | PRO | 0 | 0.009 | 0.020 | 11.665 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 303 | PRO | 0 | -0.033 | -0.034 | 12.845 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 304 | THR | 0 | 0.003 | -0.003 | 7.991 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 305 | GLY | 0 | 0.039 | 0.036 | 11.369 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 306 | PRO | 0 | -0.007 | -0.031 | 12.067 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 307 | THR | 0 | -0.049 | -0.038 | 9.021 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 308 | TRP | 0 | 0.032 | 0.020 | 10.820 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 309 | ALA | 0 | -0.012 | 0.016 | 5.737 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 310 | LEU | 0 | -0.016 | -0.023 | 7.907 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 311 | GLY | 0 | 0.095 | 0.051 | 7.097 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 312 | ALA | 0 | 0.002 | -0.017 | 7.676 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 313 | THR | 0 | -0.053 | -0.035 | 10.175 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 314 | PHE | 0 | -0.020 | -0.005 | 11.559 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 315 | ILE | 0 | -0.004 | -0.005 | 8.948 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 316 | ARG | 1 | 0.866 | 0.942 | 11.419 | 1.122 | 1.122 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 317 | LYS | 1 | 0.823 | 0.938 | 15.567 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 318 | PHE | 0 | -0.033 | -0.021 | 15.981 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 319 | TYR | 0 | 0.136 | 0.082 | 15.385 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 320 | THR | 0 | -0.023 | -0.025 | 12.073 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 321 | GLU | -1 | -0.811 | -0.880 | 14.531 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 322 | PHE | 0 | -0.017 | -0.014 | 9.497 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 323 | ASP | -1 | -0.713 | -0.852 | 14.198 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 324 | ARG | 1 | 0.919 | 0.950 | 14.182 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 325 | ARG | 1 | 0.909 | 0.979 | 17.372 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 326 | ASN | 0 | -0.115 | -0.097 | 20.531 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 327 | ASN | 0 | -0.015 | 0.010 | 17.392 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 328 | ARG | 1 | 0.917 | 0.970 | 17.536 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 329 | ILE | 0 | 0.051 | 0.027 | 11.801 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 330 | GLY | 0 | -0.013 | -0.003 | 15.910 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 331 | PHE | 0 | 0.002 | -0.007 | 13.147 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 332 | ALA | 0 | 0.018 | 0.003 | 18.191 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 333 | LEU | 0 | -0.028 | -0.014 | 19.712 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 334 | ALA | 0 | 0.016 | -0.002 | 18.725 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 335 | ARG | 0 | 0.011 | 0.023 | 20.868 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |