![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LLY29
Calculation Name: 3OOT-A-Xray74
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: 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 | -5234527.726124 |
---|---|
FMO2-HF: Nuclear repulsion | 5103747.198592 |
FMO2-HF: Total energy | -130780.527532 |
FMO2-MP2: Total energy | -131159.228081 |
3D Structure
Ligand structure
SSR
![ligand structure](./Kdata/F013171/ligand_interaction/ligand_F013171.png)
Ligand Interaction
![ligand interaction](./Kdata/F013171/ligand_interaction/ligand_interaction_F013171.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. |
-141.618 | -118.011 | 104.099 | -41.302 | -86.407 | 0.117 |
Interactive mode: IFIE and PIEDA for fragment #331(A:327:SSR )
Summations of interaction energy for
fragment #331(A: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. |
-141.618 | -118.011 | 104.099 | -41.302 | -86.407 | -0.117 |
Interaction energy analysis for fragmet #331(A: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 | A | 2 | SER | 1 | 0.765 | 0.872 | 19.539 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 3 | SER | 0 | 0.051 | 0.024 | 17.936 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 4 | VAL | 0 | 0.021 | 0.022 | 12.896 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 5 | ILE | 0 | 0.006 | 0.000 | 15.073 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | LEU | 0 | -0.052 | -0.021 | 9.909 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | THR | 0 | -0.019 | -0.008 | 11.318 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ASN | 0 | -0.019 | -0.010 | 9.812 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | TYR | 0 | 0.033 | 0.012 | 5.377 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | MET | 0 | 0.001 | -0.020 | 6.725 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | ASP | -1 | -0.800 | -0.888 | 8.460 | -1.768 | -1.768 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | THR | 0 | -0.109 | -0.045 | 3.863 | -0.787 | -0.485 | 0.001 | -0.037 | -0.266 | 0.000 |
12 | A | 13 | GLN | 0 | 0.004 | 0.015 | 2.416 | -3.297 | -1.557 | 2.580 | -1.103 | -3.217 | -0.006 |
13 | A | 14 | TYR | 0 | 0.032 | 0.034 | 4.802 | 0.627 | 0.779 | -0.001 | -0.017 | -0.135 | 0.000 |
14 | A | 15 | TYR | 0 | 0.014 | 0.007 | 6.781 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | GLY | 0 | 0.046 | 0.017 | 8.696 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLU | -1 | -0.991 | -0.983 | 11.279 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | ILE | 0 | -0.038 | -0.017 | 11.619 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLY | 0 | 0.005 | 0.007 | 14.330 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ILE | 0 | -0.028 | -0.018 | 13.209 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLY | 0 | 0.044 | 0.020 | 17.805 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | THR | 0 | -0.093 | -0.031 | 21.244 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | PRO | 0 | 0.033 | -0.006 | 24.925 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | PRO | 0 | 0.000 | -0.006 | 20.624 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | GLN | 0 | 0.021 | 0.022 | 18.921 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | THR | 0 | 0.001 | -0.017 | 16.812 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | PHE | 0 | 0.020 | 0.008 | 12.051 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.864 | 0.932 | 10.082 | 0.805 | 0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | VAL | 0 | -0.017 | -0.020 | 7.460 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | VAL | 0 | 0.060 | 0.041 | 2.396 | -2.072 | -0.354 | 0.934 | -0.702 | -1.949 | 0.005 |
30 | A | 31 | PHE | 0 | -0.019 | -0.010 | 4.979 | 0.327 | 0.455 | -0.001 | -0.011 | -0.116 | 0.000 |
31 | A | 32 | ASP | -1 | -0.710 | -0.824 | 2.639 | -7.970 | -3.915 | 6.038 | -3.521 | -6.572 | -0.027 |
32 | A | 33 | THR | 0 | -0.022 | -0.023 | 4.767 | 0.012 | 0.179 | -0.001 | -0.013 | -0.153 | 0.000 |
33 | A | 34 | GLY | 0 | -0.014 | -0.002 | 2.636 | -0.592 | 0.380 | 0.259 | -0.472 | -0.759 | 0.002 |
34 | A | 35 | SER | 0 | -0.102 | -0.071 | 3.107 | -1.767 | 0.198 | 0.185 | -0.666 | -1.484 | -0.005 |
35 | A | 36 | SER | 0 | 0.032 | 0.003 | 4.842 | -0.104 | -0.075 | -0.001 | -0.006 | -0.022 | 0.000 |
36 | A | 37 | ASN | 0 | -0.054 | -0.032 | 6.739 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | VAL | 0 | 0.035 | 0.029 | 6.355 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | TRP | 0 | -0.036 | -0.021 | 3.767 | -0.579 | 0.146 | 0.006 | -0.195 | -0.536 | 0.001 |
39 | A | 40 | VAL | 0 | 0.047 | 0.026 | 8.362 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | PRO | 0 | 0.033 | 0.025 | 10.812 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | SER | 0 | 0.008 | 0.012 | 12.582 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | SER | 0 | -0.007 | -0.034 | 15.830 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LYS | 1 | 0.884 | 0.938 | 18.883 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | CYS | 0 | -0.060 | -0.003 | 10.793 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | SER | 0 | 0.009 | 0.015 | 17.416 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | ARG | 1 | 0.881 | 0.915 | 17.615 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | LEU | 0 | 0.007 | 0.006 | 18.154 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | TYR | 0 | -0.070 | -0.056 | 13.033 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | THR | 0 | 0.005 | -0.014 | 11.461 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ALA | 0 | 0.093 | 0.042 | 8.893 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | VAL | 0 | -0.063 | -0.026 | 13.992 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | TYR | 0 | -0.070 | -0.039 | 12.127 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | HIS | 0 | 0.001 | -0.001 | 7.314 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | LYS | 1 | 0.848 | 0.926 | 12.285 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | LEU | 0 | -0.049 | -0.027 | 14.322 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | PHE | 0 | -0.030 | -0.006 | 15.948 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | ASP | -1 | -0.804 | -0.870 | 17.683 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ALA | 0 | -0.022 | -0.019 | 21.085 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | SER | 0 | -0.077 | -0.053 | 22.401 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ASP | -1 | -0.917 | -0.944 | 24.152 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | SER | 0 | -0.083 | -0.061 | 22.170 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | SER | 0 | -0.007 | -0.005 | 24.659 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | SER | 0 | -0.081 | -0.059 | 22.825 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | TYR | 0 | -0.045 | -0.026 | 19.543 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | LYS | 1 | 0.800 | 0.885 | 22.384 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | HIS | 0 | 0.040 | 0.046 | 20.547 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ASN | 0 | 0.830 | 0.884 | 19.796 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | GLY | 0 | 0.051 | 0.043 | 20.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | THR | 0 | -0.008 | 0.001 | 17.233 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | GLU | -1 | -0.915 | -0.952 | 16.166 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | LEU | 0 | -0.051 | -0.021 | 10.482 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | THR | 0 | -0.021 | -0.020 | 10.649 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | LEU | 0 | -0.048 | -0.011 | 5.699 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ARG | 1 | 0.950 | 0.971 | 6.528 | -1.855 | -1.855 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | TYR | 0 | 0.062 | 0.019 | 2.186 | -10.174 | -5.614 | 6.486 | -2.369 | -8.676 | 0.004 |
76 | A | 78 | SER | 0 | 0.014 | 0.000 | 2.197 | -2.395 | 0.029 | 1.810 | -1.183 | -3.051 | 0.005 |
77 | A | 79 | THR | 0 | 0.002 | -0.008 | 1.803 | -28.634 | -25.980 | 16.621 | -7.172 | -12.102 | 0.048 |
78 | A | 80 | GLY | 0 | 0.021 | 0.012 | 4.041 | -5.963 | -5.535 | 0.006 | -0.066 | -0.369 | 0.001 |
79 | A | 81 | THR | 0 | -0.087 | -0.052 | 5.712 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | VAL | 0 | 0.023 | 0.026 | 5.938 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | SER | 0 | -0.015 | -0.027 | 8.372 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | GLY | 0 | 0.043 | 0.026 | 11.584 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | PHE | 0 | 0.005 | 0.006 | 13.475 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | LEU | 0 | -0.043 | -0.010 | 12.850 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | SER | 0 | -0.056 | -0.056 | 15.797 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | GLN | 0 | 0.012 | 0.004 | 17.075 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ASP | -1 | -0.667 | -0.796 | 18.532 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ILE | 0 | -0.004 | -0.006 | 18.849 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | ILE | 0 | 0.003 | 0.002 | 13.547 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | THR | 0 | -0.042 | -0.018 | 17.415 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | VAL | 0 | 0.049 | 0.007 | 13.718 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | GLY | 0 | 0.071 | 0.039 | 16.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | GLY | 0 | -0.023 | -0.004 | 18.371 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ILE | 0 | 0.001 | 0.006 | 18.915 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | THR | 0 | -0.004 | 0.006 | 19.487 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | VAL | 0 | 0.019 | 0.020 | 16.761 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | THR | 0 | -0.025 | -0.016 | 19.766 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | GLN | 0 | -0.002 | -0.006 | 13.484 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | MET | 0 | -0.032 | -0.006 | 16.093 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | PHE | 0 | 0.005 | 0.001 | 12.016 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLY | 0 | 0.011 | -0.001 | 11.180 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | GLU | -1 | -0.702 | -0.822 | 12.068 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | VAL | 0 | -0.036 | -0.014 | 8.719 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | THR | 0 | 0.036 | -0.005 | 12.130 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLU | -1 | -0.871 | -0.897 | 12.648 | 1.033 | 1.033 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | MET | 0 | 0.026 | 0.011 | 8.266 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | PRO | 0 | -0.004 | 0.006 | 8.208 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ALA | 0 | 0.023 | 0.003 | 8.150 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | LEU | 0 | -0.019 | 0.010 | 5.957 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | PRO | 0 | 0.036 | 0.000 | 2.453 | -1.086 | 0.163 | 0.796 | -0.470 | -1.574 | 0.000 |
111 | A | 113 | PHE | 0 | 0.045 | -0.002 | 2.874 | -4.969 | -2.432 | 0.243 | -0.948 | -1.832 | -0.010 |
112 | A | 114 | MET | 0 | -0.032 | -0.001 | 4.926 | -0.485 | -0.367 | -0.001 | -0.005 | -0.113 | 0.000 |
113 | A | 115 | LEU | 0 | -0.052 | -0.015 | 2.385 | -1.030 | 0.195 | 1.072 | -0.541 | -1.757 | 0.000 |
114 | A | 116 | ALA | 0 | 0.008 | 0.023 | 3.032 | -3.839 | -2.070 | 0.187 | -0.891 | -1.065 | -0.009 |
115 | A | 117 | GLU | -1 | -0.834 | -0.893 | 4.101 | -0.400 | -0.297 | 0.002 | -0.021 | -0.083 | 0.000 |
116 | A | 118 | PHE | 0 | -0.023 | -0.018 | 2.421 | -2.959 | -0.188 | 1.080 | -0.838 | -3.013 | -0.001 |
117 | A | 119 | ASP | -1 | -0.798 | -0.897 | 7.752 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLY | 0 | 0.004 | -0.012 | 7.440 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | VAL | 0 | -0.044 | -0.006 | 2.234 | -1.850 | -0.806 | 3.816 | -1.228 | -3.631 | 0.010 |
120 | A | 122 | VAL | 0 | -0.003 | -0.012 | 5.112 | -0.289 | -0.195 | -0.001 | -0.010 | -0.084 | 0.000 |
121 | A | 123 | GLY | 0 | 0.014 | 0.018 | 5.826 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | MET | 0 | -0.048 | -0.031 | 6.615 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | GLY | 0 | 0.021 | 0.026 | 8.440 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | PHE | 0 | 0.013 | 0.003 | 9.524 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ILE | 0 | 0.030 | 0.006 | 11.497 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | GLU | -1 | -0.874 | -0.960 | 13.404 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | GLN | 0 | -0.015 | -0.008 | 7.472 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | ALA | 0 | -0.010 | 0.021 | 9.036 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ILE | 0 | 0.016 | 0.009 | 8.711 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | GLY | 0 | 0.032 | 0.013 | 11.505 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ARG | 1 | 0.845 | 0.912 | 14.308 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | VAL | 0 | -0.003 | 0.009 | 12.618 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | THR | 0 | 0.021 | 0.003 | 14.034 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | PRO | 0 | 0.047 | 0.043 | 11.360 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | ILE | 0 | 0.038 | 0.016 | 11.231 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | PHE | 0 | 0.050 | 0.011 | 13.010 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ASP | -1 | -0.806 | -0.888 | 14.864 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | ASN | 0 | -0.033 | -0.018 | 16.149 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ILE | 0 | -0.010 | 0.003 | 15.821 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | ILE | 0 | -0.022 | -0.004 | 18.956 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | SER | 0 | -0.075 | -0.049 | 20.732 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | GLN | 0 | -0.074 | -0.048 | 22.052 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | GLY | 0 | -0.006 | 0.002 | 23.985 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | VAL | 0 | -0.062 | -0.025 | 22.139 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | LEU | 0 | -0.050 | -0.024 | 18.734 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | LYS | 1 | 0.846 | 0.906 | 23.341 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | GLU | -1 | -0.824 | -0.893 | 23.330 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | ASP | -1 | -0.791 | -0.874 | 19.328 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | VAL | 0 | 0.000 | -0.008 | 18.225 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | PHE | 0 | -0.009 | -0.005 | 10.847 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | SER | 0 | 0.020 | -0.003 | 14.826 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | PHE | 0 | -0.013 | -0.012 | 8.448 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | TYR | 0 | -0.043 | -0.046 | 13.357 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | TYR | 0 | -0.035 | -0.046 | 6.709 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | ASN | 0 | 0.049 | 0.035 | 13.398 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ARG | 1 | 0.881 | 0.891 | 13.577 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | ASP | -1 | -0.859 | -0.919 | 15.457 | -0.810 | -0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | SER | 0 | -0.023 | -0.016 | 11.704 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | GLU | -1 | -0.977 | -0.984 | 13.834 | -0.770 | -0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ASN | 0 | -0.027 | 0.000 | 16.377 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | SER | 0 | 0.007 | 0.003 | 17.998 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | GLN | 0 | -0.090 | -0.065 | 20.338 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | SER | 0 | -0.004 | -0.001 | 17.923 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | LEU | 0 | -0.012 | 0.010 | 17.704 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | GLY | 0 | 0.057 | 0.029 | 14.025 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | GLY | 0 | 0.068 | 0.008 | 13.190 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | GLN | 0 | -0.054 | -0.034 | 14.256 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | ILE | 0 | 0.014 | 0.032 | 9.986 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | VAL | 0 | -0.043 | -0.025 | 14.438 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | LEU | 0 | 0.025 | 0.010 | 13.868 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLY | 0 | 0.022 | -0.002 | 17.661 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | GLY | 0 | -0.044 | -0.026 | 20.005 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | SER | 0 | 0.008 | -0.018 | 19.508 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ASP | -1 | -0.796 | -0.896 | 20.598 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | PRO | 0 | -0.017 | -0.007 | 22.437 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | GLN | 0 | -0.043 | -0.003 | 24.213 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | HIS | 0 | -0.025 | -0.018 | 19.870 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | TYR | 0 | -0.034 | -0.003 | 20.526 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | GLU | -1 | -0.899 | -0.928 | 22.149 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | GLY | 0 | 0.009 | -0.002 | 24.028 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | ASN | 0 | -0.051 | -0.038 | 25.826 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | PHE | 0 | 0.011 | 0.006 | 18.656 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | HIS | 0 | -0.032 | -0.002 | 21.813 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | TYR | 0 | -0.042 | -0.053 | 19.704 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ILE | 0 | -0.036 | -0.005 | 16.818 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | ASN | 0 | 0.003 | -0.006 | 17.490 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | LEU | 0 | -0.036 | -0.004 | 12.857 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | -0.066 | -0.027 | 14.497 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | LYS | 1 | 0.815 | 0.895 | 12.275 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | THR | 0 | 0.046 | 0.034 | 14.201 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | GLY | 0 | -0.016 | -0.004 | 12.415 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | VAL | 0 | -0.011 | -0.021 | 7.622 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | TRP | 0 | 0.027 | 0.012 | 8.223 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | GLN | 0 | -0.016 | -0.022 | 9.371 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | ILE | 0 | 0.040 | 0.018 | 11.046 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | GLN | 0 | 0.019 | 0.002 | 14.337 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | MET | 0 | -0.030 | -0.001 | 13.279 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | LYS | 1 | 0.762 | 0.851 | 17.852 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | GLY | 0 | 0.058 | 0.038 | 19.173 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | VAL | 0 | 0.033 | 0.011 | 14.429 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | SER | 0 | -0.034 | -0.037 | 17.682 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | VAL | 0 | 0.023 | 0.014 | 16.819 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | GLY | 0 | 0.029 | 0.022 | 19.438 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | SER | 0 | -0.069 | -0.037 | 22.462 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | SER | 0 | -0.026 | -0.015 | 22.891 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | THR | 0 | -0.004 | -0.012 | 21.500 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | LEU | 0 | -0.043 | -0.018 | 18.637 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | LEU | 0 | -0.003 | 0.008 | 14.517 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 215 | CYS | 0 | -0.121 | -0.022 | 15.373 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | GLU | -1 | -0.762 | -0.886 | 17.760 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | ASP | -1 | -0.848 | -0.908 | 21.498 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | GLY | 0 | -0.004 | 0.000 | 20.548 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | LEU | 0 | 0.024 | 0.021 | 13.038 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | ALA | 0 | 0.048 | 0.016 | 11.444 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | LEU | 0 | -0.022 | -0.006 | 4.275 | -0.116 | 0.051 | -0.001 | -0.009 | -0.157 | 0.000 |
216 | A | 219 | VAL | 0 | 0.004 | 0.004 | 8.217 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | ASP | -1 | -0.788 | -0.878 | 1.743 | -26.040 | -36.034 | 24.539 | -7.382 | -7.162 | -0.081 |
218 | A | 221 | THR | 0 | 0.009 | -0.034 | 4.728 | -0.526 | -0.305 | -0.001 | -0.030 | -0.190 | 0.000 |
219 | A | 222 | GLY | 0 | 0.036 | 0.034 | 2.093 | 1.826 | 1.458 | 3.785 | -1.242 | -2.175 | 0.006 |
220 | A | 223 | ALA | 0 | -0.033 | -0.005 | 2.553 | -6.690 | -4.422 | 7.001 | -0.819 | -8.451 | -0.027 |
221 | A | 224 | SER | 0 | -0.025 | -0.045 | 2.482 | -5.307 | -1.962 | 2.241 | -0.875 | -4.712 | 0.002 |
222 | A | 225 | TYR | 0 | -0.048 | -0.021 | 3.134 | -2.108 | -0.592 | 0.056 | -0.378 | -1.194 | 0.001 |
223 | A | 226 | ILE | 0 | -0.023 | 0.010 | 4.723 | 0.954 | 1.085 | -0.001 | -0.011 | -0.120 | 0.000 |
224 | A | 227 | SER | 0 | 0.006 | -0.010 | 3.439 | -0.675 | -0.259 | 0.007 | -0.101 | -0.323 | 0.000 |
225 | A | 228 | GLY | 0 | 0.057 | 0.024 | 5.524 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | SER | 0 | 0.043 | 0.040 | 8.275 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | THR | 0 | 0.015 | -0.035 | 10.432 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | SER | 0 | -0.008 | -0.006 | 11.506 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | SER | 0 | -0.027 | -0.016 | 11.722 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | ILE | 0 | -0.023 | -0.016 | 7.923 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | GLU | -1 | -0.993 | -0.992 | 11.299 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | LYS | 1 | 0.850 | 0.904 | 14.229 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | LEU | 0 | -0.005 | 0.003 | 11.083 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | MET | 0 | -0.049 | -0.022 | 9.924 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | GLU | -1 | -0.925 | -0.959 | 14.802 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | ALA | 0 | -0.031 | -0.013 | 17.930 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | LEU | 0 | -0.021 | -0.014 | 13.993 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | GLY | 0 | -0.028 | -0.003 | 17.996 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | ALA | 0 | -0.038 | -0.008 | 14.702 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | LYS | 1 | 0.922 | 0.951 | 16.348 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | LYS | 1 | 0.917 | 0.964 | 9.657 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | ARG | 1 | 0.783 | 0.859 | 10.585 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | LEU | 0 | -0.003 | 0.002 | 11.154 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | PHE | 0 | 0.064 | 0.015 | 6.810 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | ASP | -1 | -0.773 | -0.843 | 6.567 | -0.954 | -0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 249 | TYR | 0 | 0.068 | 0.027 | 8.425 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 250 | VAL | 0 | -0.024 | -0.012 | 11.350 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 251 | VAL | 0 | 0.058 | 0.041 | 14.372 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 252 | LYS | 1 | 0.802 | 0.882 | 17.786 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 290 | CYS | 0 | -0.028 | 0.009 | 15.978 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 254 | ASN | 0 | -0.004 | -0.015 | 20.872 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 255 | GLU | -1 | -0.756 | -0.850 | 21.936 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 256 | GLY | 0 | -0.008 | 0.013 | 18.614 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 257 | PRO | 0 | 0.048 | 0.014 | 18.981 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 258 | THR | 0 | -0.095 | -0.055 | 21.108 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 259 | LEU | 0 | -0.012 | 0.012 | 15.974 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 260 | PRO | 0 | 0.021 | 0.011 | 19.277 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 261 | ASP | -1 | -0.785 | -0.880 | 18.153 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 262 | ILE | 0 | -0.025 | 0.006 | 13.284 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 263 | SER | 0 | -0.028 | -0.003 | 16.463 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 264 | PHE | 0 | 0.048 | 0.014 | 12.081 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 265 | HIS | 0 | -0.035 | -0.013 | 17.150 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 266 | LEU | 0 | -0.006 | 0.003 | 14.795 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 267 | GLY | 0 | 0.034 | -0.001 | 18.481 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 268 | GLY | 0 | -0.061 | -0.028 | 20.794 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 269 | LYS | 1 | 0.822 | 0.913 | 22.073 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 270 | GLU | -1 | -0.775 | -0.864 | 20.622 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 271 | TYR | 0 | -0.014 | -0.001 | 17.892 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 272 | THR | 0 | 0.038 | 0.006 | 18.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 273 | LEU | 0 | -0.041 | -0.009 | 12.467 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 274 | THR | 0 | -0.007 | -0.037 | 16.617 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 275 | SER | 0 | 0.012 | 0.002 | 16.509 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 276 | ALA | 0 | -0.019 | -0.024 | 16.054 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 277 | ASP | -1 | -0.735 | -0.849 | 14.311 | -0.889 | -0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 278 | TYR | 0 | -0.031 | -0.042 | 11.223 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 279 | VAL | 0 | -0.040 | -0.006 | 11.527 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 280 | PHE | 0 | 0.024 | 0.026 | 8.108 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 281 | GLN | 0 | 0.035 | -0.004 | 13.674 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 282 | GLU | -1 | -0.844 | -0.943 | 15.062 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 283 | SER | 0 | -0.093 | -0.068 | 18.210 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 284 | TYR | 0 | 0.095 | 0.053 | 21.601 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 285 | SER | 0 | 0.002 | 0.003 | 23.846 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 286 | SER | 0 | 0.030 | 0.000 | 23.808 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 287 | LYS | 1 | 0.908 | 0.942 | 25.427 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 288 | LYS | 1 | 0.862 | 0.953 | 18.355 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 289 | LEU | 0 | -0.028 | -0.008 | 17.004 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 291 | THR | 0 | 0.050 | 0.018 | 10.360 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 292 | LEU | 0 | -0.007 | 0.008 | 10.749 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 293 | ALA | 0 | 0.021 | 0.024 | 7.185 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 294 | ILE | 0 | 0.004 | -0.013 | 6.386 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 295 | HIS | 0 | -0.050 | -0.005 | 1.727 | -18.237 | -28.157 | 22.376 | -7.023 | -5.433 | -0.045 |
292 | A | 296 | ALA | 0 | 0.029 | 0.019 | 5.454 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 297 | MET | 0 | 0.002 | -0.003 | 2.506 | -1.670 | 1.031 | 1.982 | -0.942 | -3.742 | 0.009 |
294 | A | 298 | ASP | -1 | -0.854 | -0.893 | 5.723 | 1.052 | 1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 299 | ILE | 0 | -0.018 | 0.000 | 4.680 | 0.248 | 0.443 | -0.001 | -0.005 | -0.189 | 0.000 |
296 | A | 300 | PRO | 0 | 0.023 | 0.010 | 7.293 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 301 | PRO | 0 | 0.002 | 0.020 | 10.011 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 302 | PRO | 0 | -0.047 | -0.036 | 11.058 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 303 | THR | 0 | 0.033 | 0.007 | 6.298 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 304 | GLY | 0 | 0.038 | 0.052 | 9.721 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 305 | PRO | 0 | -0.030 | -0.024 | 10.902 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 306 | THR | 0 | -0.024 | -0.036 | 8.690 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 307 | TRP | 0 | 0.035 | 0.008 | 9.138 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 308 | ALA | 0 | -0.032 | -0.020 | 5.155 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 309 | LEU | 0 | -0.019 | -0.013 | 6.957 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 310 | GLY | 0 | 0.099 | 0.047 | 5.990 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 311 | ALA | 0 | -0.006 | -0.019 | 6.976 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 312 | THR | 0 | -0.054 | -0.040 | 7.811 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 313 | PHE | 0 | -0.004 | -0.005 | 9.807 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 314 | ILE | 0 | -0.011 | -0.003 | 8.142 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 315 | ARG | 1 | 0.869 | 0.948 | 9.190 | 2.127 | 2.127 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 316 | LYS | 1 | 0.737 | 0.893 | 14.406 | 0.830 | 0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 317 | PHE | 0 | -0.027 | -0.007 | 15.282 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 318 | TYR | 0 | 0.065 | 0.039 | 14.714 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 319 | THR | 0 | -0.023 | -0.025 | 11.895 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 320 | GLU | -1 | -0.800 | -0.847 | 14.588 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 321 | PHE | 0 | 0.011 | -0.002 | 9.569 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 322 | ASP | -1 | -0.727 | -0.842 | 14.794 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 323 | ARG | 1 | 0.786 | 0.843 | 15.243 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 324 | ARG | 1 | 0.898 | 0.951 | 18.006 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 325 | ASN | 0 | -0.107 | -0.075 | 20.928 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 326 | ASN | 0 | -0.028 | 0.002 | 17.095 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 327 | ARG | 1 | 0.818 | 0.915 | 17.182 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 328 | ILE | 0 | 0.038 | 0.019 | 11.573 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 329 | GLY | 0 | -0.012 | -0.010 | 15.790 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 330 | PHE | 0 | 0.002 | -0.012 | 13.209 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 331 | ALA | 0 | 0.009 | 0.015 | 18.238 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 332 | LEU | 0 | -0.023 | -0.010 | 19.213 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 333 | ALA | 0 | 0.010 | -0.011 | 17.248 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 334 | ARG | 0 | -0.015 | 0.013 | 19.343 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |