![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: PL749
Calculation Name: 3OOT-A-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: A
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 | -5235158.679348 |
---|---|
FMO2-HF: Nuclear repulsion | 5104377.428354 |
FMO2-HF: Total energy | -130781.250993 |
FMO2-MP2: Total energy | -131159.947887 |
3D Structure
Ligand structure
SSR
![ligand structure](./Kdata/F002291/ligand_interaction/ligand_F002291.png)
Ligand Interaction
![ligand interaction](./Kdata/F002291/ligand_interaction/ligand_interaction_F002291.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. |
-382.379 | -349.801 | 106.627 | -49.303 | -89.905 | 0.287 |
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. |
-382.379 | -349.801 | 106.627 | -49.303 | -89.905 | -0.287 |
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 | 0.767 | 0.873 | 19.539 | 14.463 | 14.463 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 3 | SER | 0 | 0.051 | 0.025 | 17.936 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 4 | VAL | 0 | 0.020 | 0.022 | 12.896 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 5 | ILE | 0 | 0.009 | 0.001 | 15.073 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | LEU | 0 | -0.055 | -0.023 | 9.901 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | THR | 0 | -0.016 | -0.006 | 11.318 | 1.673 | 1.673 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ASN | 0 | -0.020 | -0.011 | 9.812 | -3.160 | -3.160 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | TYR | 0 | 0.034 | 0.013 | 5.377 | 1.650 | 1.650 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | MET | 0 | 0.004 | -0.018 | 6.725 | -1.569 | -1.569 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | ASP | -1 | -0.797 | -0.886 | 8.459 | -20.714 | -20.714 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | THR | 0 | -0.111 | -0.046 | 3.863 | -2.716 | -2.414 | 0.001 | -0.038 | -0.266 | 0.000 |
12 | A | 13 | GLN | 0 | -0.003 | 0.011 | 2.417 | -7.360 | -5.543 | 2.552 | -1.123 | -3.246 | -0.007 |
13 | A | 14 | TYR | 0 | 0.033 | 0.035 | 4.803 | 2.951 | 3.099 | -0.001 | -0.017 | -0.131 | 0.000 |
14 | A | 15 | TYR | 0 | 0.010 | 0.004 | 6.770 | -2.063 | -2.063 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | GLY | 0 | 0.048 | 0.019 | 8.682 | 1.932 | 1.932 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLU | -1 | -0.989 | -0.982 | 11.279 | -16.667 | -16.667 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | ILE | 0 | -0.040 | -0.018 | 11.620 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLY | 0 | 0.007 | 0.008 | 14.330 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ILE | 0 | -0.030 | -0.019 | 13.188 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLY | 0 | 0.045 | 0.020 | 17.785 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | THR | 0 | -0.091 | -0.030 | 21.223 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | PRO | 0 | 0.036 | -0.004 | 24.905 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | PRO | 0 | 0.000 | -0.006 | 20.624 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | GLN | 0 | 0.022 | 0.023 | 18.900 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | THR | 0 | 0.002 | -0.016 | 16.812 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | PHE | 0 | 0.020 | 0.008 | 12.051 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.867 | 0.934 | 10.088 | 18.042 | 18.042 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | VAL | 0 | -0.017 | -0.020 | 7.460 | -0.759 | -0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | VAL | 0 | 0.056 | 0.039 | 2.390 | -0.921 | 0.737 | 0.964 | -0.669 | -1.952 | 0.004 |
30 | A | 31 | PHE | 0 | -0.007 | -0.002 | 4.979 | -0.210 | -0.083 | -0.001 | -0.011 | -0.115 | 0.000 |
31 | A | 32 | ASP | -1 | -0.721 | -0.819 | 1.935 | -133.089 | -127.789 | 11.659 | -8.039 | -8.920 | -0.092 |
32 | A | 33 | THR | 0 | 0.000 | -0.010 | 4.712 | 0.515 | 0.735 | -0.001 | -0.016 | -0.203 | 0.000 |
33 | A | 34 | GLY | 0 | -0.019 | -0.007 | 2.713 | 8.442 | 9.154 | 0.246 | -0.330 | -0.628 | -0.001 |
34 | A | 35 | SER | 0 | -0.103 | -0.072 | 3.118 | 4.601 | 6.824 | 0.175 | -0.838 | -1.560 | -0.007 |
35 | A | 36 | SER | 0 | 0.041 | 0.012 | 4.851 | 2.227 | 2.274 | -0.001 | -0.007 | -0.039 | 0.000 |
36 | A | 37 | ASN | 0 | -0.046 | -0.027 | 6.741 | 2.671 | 2.671 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | VAL | 0 | 0.035 | 0.029 | 6.344 | -2.722 | -2.722 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | TRP | 0 | -0.036 | -0.021 | 3.753 | 2.899 | 3.609 | 0.006 | -0.168 | -0.548 | 0.001 |
39 | A | 40 | VAL | 0 | 0.047 | 0.025 | 8.339 | -1.428 | -1.428 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | PRO | 0 | 0.032 | 0.024 | 10.788 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | SER | 0 | 0.008 | 0.012 | 12.565 | 0.855 | 0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | SER | 0 | -0.006 | -0.033 | 15.814 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LYS | 1 | 0.887 | 0.939 | 18.867 | 13.020 | 13.020 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | CYS | 0 | -0.063 | -0.005 | 10.793 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | SER | 0 | 0.011 | 0.016 | 17.400 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | ARG | 1 | 0.882 | 0.916 | 17.615 | 12.422 | 12.422 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | LEU | 0 | 0.010 | 0.007 | 18.154 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | TYR | 0 | -0.070 | -0.057 | 13.033 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | THR | 0 | 0.007 | -0.013 | 11.461 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ALA | 0 | 0.090 | 0.040 | 8.893 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | VAL | 0 | -0.060 | -0.024 | 13.993 | 0.863 | 0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | TYR | 0 | -0.068 | -0.037 | 12.127 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | HIS | 0 | -0.002 | -0.003 | 7.314 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | LYS | 1 | 0.851 | 0.927 | 12.285 | 15.973 | 15.973 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | LEU | 0 | -0.049 | -0.028 | 14.323 | -0.727 | -0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | PHE | 0 | -0.030 | -0.006 | 15.924 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | ASP | -1 | -0.802 | -0.869 | 17.659 | -11.903 | -11.903 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ALA | 0 | -0.023 | -0.020 | 21.061 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | SER | 0 | -0.075 | -0.052 | 22.378 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ASP | -1 | -0.915 | -0.943 | 24.129 | -10.555 | -10.555 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | SER | 0 | -0.084 | -0.062 | 22.149 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | SER | 0 | -0.005 | -0.004 | 24.637 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | SER | 0 | -0.081 | -0.059 | 22.806 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | TYR | 0 | -0.046 | -0.027 | 19.522 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | LYS | 1 | 0.803 | 0.887 | 22.365 | 11.498 | 11.498 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | HIS | 0 | 0.041 | 0.046 | 20.535 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ASN | 0 | 0.830 | 0.884 | 19.787 | 12.935 | 12.935 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | GLY | 0 | 0.052 | 0.043 | 20.249 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | THR | 0 | -0.007 | 0.002 | 17.227 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | GLU | -1 | -0.914 | -0.951 | 16.158 | -14.019 | -14.019 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | LEU | 0 | -0.052 | -0.022 | 10.474 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | THR | 0 | -0.018 | -0.018 | 10.644 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | LEU | 0 | -0.048 | -0.011 | 5.693 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ARG | 1 | 0.957 | 0.975 | 6.523 | 20.583 | 20.583 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | TYR | 0 | 0.048 | 0.010 | 2.184 | -12.953 | -8.385 | 6.430 | -2.446 | -8.553 | -0.003 |
76 | A | 78 | SER | 0 | 0.012 | -0.003 | 2.199 | 2.012 | 4.342 | 1.764 | -1.184 | -2.911 | 0.001 |
77 | A | 79 | THR | 0 | 0.008 | -0.006 | 1.805 | -20.502 | -18.711 | 16.531 | -6.596 | -11.726 | 0.037 |
78 | A | 80 | GLY | 0 | 0.029 | 0.017 | 4.041 | -2.015 | -1.612 | 0.006 | -0.052 | -0.358 | 0.001 |
79 | A | 81 | THR | 0 | -0.088 | -0.053 | 5.713 | -0.810 | -0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | VAL | 0 | 0.024 | 0.027 | 5.925 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | SER | 0 | -0.014 | -0.026 | 8.360 | -0.824 | -0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | GLY | 0 | 0.043 | 0.026 | 11.572 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | PHE | 0 | 0.007 | 0.007 | 13.463 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | LEU | 0 | -0.046 | -0.012 | 12.844 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | SER | 0 | -0.054 | -0.054 | 15.787 | 1.207 | 1.207 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | GLN | 0 | 0.012 | 0.003 | 17.058 | -0.647 | -0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ASP | -1 | -0.667 | -0.796 | 18.515 | -12.373 | -12.373 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ILE | 0 | -0.003 | -0.005 | 18.832 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | ILE | 0 | 0.000 | 0.001 | 13.529 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | THR | 0 | -0.040 | -0.017 | 17.398 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | VAL | 0 | 0.046 | 0.005 | 13.719 | -0.709 | -0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | GLY | 0 | 0.070 | 0.039 | 16.316 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | GLY | 0 | -0.021 | -0.002 | 18.371 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ILE | 0 | 0.001 | 0.007 | 18.915 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | THR | 0 | -0.003 | 0.006 | 19.487 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | VAL | 0 | 0.018 | 0.019 | 16.751 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | THR | 0 | -0.023 | -0.015 | 19.752 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | GLN | 0 | -0.004 | -0.007 | 13.471 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | MET | 0 | -0.029 | -0.004 | 16.080 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | PHE | 0 | 0.002 | 0.000 | 11.997 | -1.273 | -1.273 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLY | 0 | 0.010 | -0.002 | 11.168 | 1.118 | 1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | GLU | -1 | -0.700 | -0.821 | 12.055 | -14.281 | -14.281 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | VAL | 0 | -0.039 | -0.016 | 8.703 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | THR | 0 | 0.040 | -0.003 | 12.115 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLU | -1 | -0.869 | -0.895 | 12.642 | -14.725 | -14.725 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | MET | 0 | 0.023 | 0.010 | 8.265 | -0.810 | -0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | PRO | 0 | -0.003 | 0.007 | 8.208 | 0.890 | 0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ALA | 0 | 0.025 | 0.004 | 8.150 | -1.140 | -1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | LEU | 0 | -0.016 | 0.012 | 5.957 | -0.774 | -0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | PRO | 0 | 0.028 | -0.005 | 2.452 | 0.045 | 1.295 | 0.803 | -0.473 | -1.580 | 0.000 |
111 | A | 113 | PHE | 0 | 0.040 | -0.004 | 2.874 | -5.623 | -3.056 | 0.237 | -0.963 | -1.840 | -0.011 |
112 | A | 114 | MET | 0 | -0.025 | 0.003 | 4.926 | -0.062 | 0.048 | -0.001 | -0.005 | -0.104 | 0.000 |
113 | A | 115 | LEU | 0 | -0.051 | -0.014 | 2.385 | 0.128 | 1.351 | 1.072 | -0.537 | -1.758 | 0.000 |
114 | A | 116 | ALA | 0 | 0.002 | 0.020 | 3.032 | -4.839 | -3.025 | 0.182 | -0.916 | -1.080 | -0.010 |
115 | A | 117 | GLU | -1 | -0.828 | -0.889 | 4.101 | -16.357 | -16.260 | 0.002 | -0.022 | -0.078 | 0.000 |
116 | A | 118 | PHE | 0 | -0.027 | -0.019 | 2.421 | -3.474 | -0.637 | 1.058 | -0.876 | -3.019 | -0.003 |
117 | A | 119 | ASP | -1 | -0.794 | -0.894 | 7.753 | -19.717 | -19.717 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLY | 0 | 0.005 | -0.011 | 7.423 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | VAL | 0 | -0.050 | -0.011 | 2.224 | -3.518 | -2.663 | 3.835 | -1.091 | -3.598 | 0.006 |
120 | A | 122 | VAL | 0 | 0.008 | -0.005 | 5.091 | 3.259 | 3.377 | -0.001 | -0.010 | -0.107 | 0.000 |
121 | A | 123 | GLY | 0 | 0.003 | 0.011 | 5.828 | -2.986 | -2.986 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | MET | 0 | -0.040 | -0.026 | 6.614 | 5.556 | 5.556 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | GLY | 0 | 0.015 | 0.023 | 7.508 | 2.002 | 2.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | PHE | 0 | 0.019 | 0.007 | 8.861 | 2.096 | 2.096 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ILE | 0 | 0.033 | 0.007 | 11.504 | -1.597 | -1.597 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | GLU | -1 | -0.868 | -0.957 | 13.407 | -19.960 | -19.960 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | GLN | 0 | -0.020 | -0.011 | 7.474 | 2.602 | 2.602 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | ALA | 0 | -0.013 | 0.019 | 9.035 | -1.897 | -1.897 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ILE | 0 | 0.014 | 0.007 | 8.712 | 2.616 | 2.616 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | GLY | 0 | 0.035 | 0.015 | 11.507 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ARG | 1 | 0.847 | 0.914 | 14.307 | 16.740 | 16.740 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | VAL | 0 | -0.002 | 0.010 | 12.612 | 1.242 | 1.242 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | THR | 0 | 0.023 | 0.004 | 14.032 | -1.079 | -1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | PRO | 0 | 0.042 | 0.041 | 11.361 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | ILE | 0 | 0.039 | 0.016 | 11.224 | 1.324 | 1.324 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | PHE | 0 | 0.049 | 0.010 | 13.007 | 1.140 | 1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ASP | -1 | -0.806 | -0.888 | 14.863 | -18.319 | -18.319 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | ASN | 0 | -0.031 | -0.017 | 16.141 | 1.774 | 1.774 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ILE | 0 | -0.010 | 0.003 | 15.817 | 0.817 | 0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | ILE | 0 | -0.023 | -0.005 | 18.588 | 0.957 | 0.957 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | SER | 0 | -0.074 | -0.048 | 20.729 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | GLN | 0 | -0.072 | -0.047 | 22.045 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | GLY | 0 | -0.005 | 0.003 | 23.983 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | VAL | 0 | -0.061 | -0.024 | 22.140 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | LEU | 0 | -0.052 | -0.025 | 18.734 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | LYS | 1 | 0.849 | 0.908 | 23.322 | 12.343 | 12.343 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | GLU | -1 | -0.823 | -0.892 | 22.916 | -12.046 | -12.046 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | ASP | -1 | -0.790 | -0.874 | 18.504 | -17.276 | -17.276 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | VAL | 0 | 0.001 | -0.007 | 17.672 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | PHE | 0 | -0.011 | -0.006 | 10.606 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | SER | 0 | 0.021 | -0.003 | 14.822 | -1.046 | -1.046 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | PHE | 0 | -0.018 | -0.015 | 8.449 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | TYR | 0 | -0.039 | -0.044 | 13.355 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | TYR | 0 | -0.037 | -0.047 | 6.709 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | ASN | 0 | 0.053 | 0.037 | 13.395 | 0.650 | 0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ARG | 1 | 0.880 | 0.890 | 13.577 | 15.355 | 15.355 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | ASP | -1 | -0.856 | -0.917 | 15.457 | -13.738 | -13.738 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | SER | 0 | -0.026 | -0.018 | 11.704 | -0.973 | -0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | GLU | -1 | -0.976 | -0.983 | 13.833 | -13.310 | -13.310 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ASN | 0 | -0.025 | 0.002 | 16.377 | 1.039 | 1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | SER | 0 | 0.007 | 0.004 | 17.998 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | GLN | 0 | -0.088 | -0.063 | 20.338 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | SER | 0 | -0.004 | -0.001 | 17.922 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | LEU | 0 | -0.012 | 0.010 | 17.693 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | GLY | 0 | 0.057 | 0.029 | 14.025 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | GLY | 0 | 0.066 | 0.007 | 13.183 | -1.191 | -1.191 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | GLN | 0 | -0.051 | -0.033 | 14.249 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | ILE | 0 | 0.010 | 0.029 | 9.986 | -0.937 | -0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | VAL | 0 | -0.039 | -0.023 | 14.438 | 1.371 | 1.371 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | LEU | 0 | 0.022 | 0.008 | 13.869 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLY | 0 | 0.024 | -0.002 | 17.661 | 0.973 | 0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | GLY | 0 | -0.041 | -0.025 | 19.963 | 0.943 | 0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | SER | 0 | 0.006 | -0.020 | 19.513 | -1.278 | -1.278 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ASP | -1 | -0.795 | -0.896 | 20.596 | -13.141 | -13.141 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | PRO | 0 | -0.016 | -0.006 | 22.431 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | GLN | 0 | -0.040 | -0.002 | 24.209 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | HIS | 0 | -0.025 | -0.018 | 19.867 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | TYR | 0 | -0.035 | -0.005 | 20.511 | -0.685 | -0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | GLU | -1 | -0.897 | -0.927 | 22.132 | -11.189 | -11.189 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | GLY | 0 | 0.010 | -0.001 | 23.999 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | ASN | 0 | -0.049 | -0.037 | 25.799 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | PHE | 0 | 0.010 | 0.005 | 18.635 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | HIS | 0 | -0.029 | 0.000 | 21.777 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | TYR | 0 | -0.042 | -0.053 | 19.750 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ILE | 0 | -0.036 | -0.005 | 16.845 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | ASN | 0 | 0.005 | -0.005 | 17.532 | -0.948 | -0.948 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | LEU | 0 | -0.038 | -0.006 | 12.906 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | -0.064 | -0.026 | 14.518 | 1.161 | 1.161 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | LYS | 1 | 0.818 | 0.897 | 12.278 | 23.255 | 23.255 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | THR | 0 | 0.048 | 0.035 | 14.209 | -1.054 | -1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | GLY | 0 | -0.014 | -0.002 | 12.422 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | VAL | 0 | -0.017 | -0.024 | 7.629 | -2.907 | -2.907 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | TRP | 0 | 0.028 | 0.012 | 8.244 | 3.635 | 3.635 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | GLN | 0 | -0.017 | -0.024 | 9.389 | -3.950 | -3.950 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | ILE | 0 | 0.043 | 0.020 | 11.081 | 2.060 | 2.060 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | GLN | 0 | 0.021 | 0.003 | 14.354 | -0.947 | -0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | MET | 0 | -0.032 | -0.002 | 13.279 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | LYS | 1 | 0.765 | 0.852 | 17.837 | 12.520 | 12.520 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | GLY | 0 | 0.060 | 0.039 | 19.173 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | VAL | 0 | 0.031 | 0.009 | 14.428 | -0.791 | -0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | SER | 0 | -0.032 | -0.036 | 17.681 | 0.780 | 0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | VAL | 0 | 0.022 | 0.013 | 16.817 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | GLY | 0 | 0.030 | 0.022 | 19.436 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | SER | 0 | -0.068 | -0.036 | 22.461 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | SER | 0 | -0.024 | -0.014 | 22.890 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | THR | 0 | -0.004 | -0.012 | 21.498 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | LEU | 0 | -0.041 | -0.017 | 18.635 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | LEU | 0 | -0.004 | 0.008 | 14.515 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 215 | CYS | 0 | -0.124 | -0.023 | 15.384 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | GLU | -1 | -0.760 | -0.885 | 17.758 | -13.260 | -13.260 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | ASP | -1 | -0.845 | -0.906 | 21.496 | -11.492 | -11.492 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | GLY | 0 | -0.003 | 0.000 | 20.562 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | LEU | 0 | 0.025 | 0.021 | 13.042 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | ALA | 0 | 0.051 | 0.018 | 11.431 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | LEU | 0 | -0.028 | -0.008 | 4.299 | 0.474 | 0.626 | -0.001 | -0.009 | -0.142 | 0.000 |
216 | A | 219 | VAL | 0 | 0.015 | 0.011 | 8.242 | 0.864 | 0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | ASP | -1 | -0.775 | -0.868 | 1.731 | -139.145 | -142.601 | 22.344 | -10.267 | -8.621 | -0.132 |
218 | A | 221 | THR | 0 | 0.030 | -0.021 | 4.686 | -1.695 | -1.429 | -0.001 | -0.031 | -0.234 | 0.000 |
219 | A | 222 | GLY | 0 | 0.031 | 0.030 | 2.126 | 7.765 | 7.851 | 3.438 | -1.372 | -2.152 | 0.002 |
220 | A | 223 | ALA | 0 | -0.049 | -0.017 | 2.550 | -9.260 | -5.741 | 6.759 | -1.701 | -8.577 | -0.033 |
221 | A | 224 | SER | 0 | -0.017 | -0.039 | 2.483 | 0.388 | 3.770 | 2.264 | -0.954 | -4.692 | 0.001 |
222 | A | 225 | TYR | 0 | -0.042 | -0.016 | 3.133 | 1.639 | 3.137 | 0.057 | -0.373 | -1.181 | 0.001 |
223 | A | 226 | ILE | 0 | -0.022 | 0.010 | 4.723 | -1.708 | -1.591 | -0.001 | -0.011 | -0.106 | 0.000 |
224 | A | 227 | SER | 0 | 0.000 | -0.013 | 3.438 | -0.552 | -0.113 | 0.007 | -0.098 | -0.349 | 0.000 |
225 | A | 228 | GLY | 0 | 0.060 | 0.025 | 5.523 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | SER | 0 | 0.042 | 0.040 | 8.273 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | THR | 0 | 0.016 | -0.035 | 10.435 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | SER | 0 | -0.005 | -0.004 | 11.505 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | SER | 0 | -0.027 | -0.016 | 11.720 | 0.900 | 0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | ILE | 0 | -0.026 | -0.018 | 7.921 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | GLU | -1 | -0.992 | -0.991 | 11.297 | -13.475 | -13.475 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | LYS | 1 | 0.852 | 0.906 | 14.228 | 13.429 | 13.429 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | LEU | 0 | -0.007 | 0.002 | 11.081 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | MET | 0 | -0.050 | -0.022 | 9.922 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | GLU | -1 | -0.923 | -0.958 | 14.801 | -11.330 | -11.330 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | ALA | 0 | -0.030 | -0.012 | 17.928 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | LEU | 0 | -0.022 | -0.015 | 13.991 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | GLY | 0 | -0.025 | -0.001 | 17.994 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | ALA | 0 | -0.038 | -0.009 | 14.700 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | LYS | 1 | 0.925 | 0.952 | 16.347 | 11.884 | 11.884 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | LYS | 1 | 0.916 | 0.963 | 9.656 | 17.476 | 17.476 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | ARG | 1 | 0.787 | 0.861 | 10.584 | 18.003 | 18.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | LEU | 0 | -0.001 | 0.003 | 11.153 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | PHE | 0 | 0.061 | 0.013 | 6.809 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | ASP | -1 | -0.778 | -0.847 | 6.566 | -21.371 | -21.371 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 249 | TYR | 0 | 0.070 | 0.027 | 8.424 | 0.995 | 0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 250 | VAL | 0 | -0.024 | -0.012 | 11.349 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 251 | VAL | 0 | 0.059 | 0.041 | 14.371 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 252 | LYS | 1 | 0.804 | 0.883 | 17.785 | 10.221 | 10.221 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 290 | CYS | 0 | -0.028 | 0.010 | 15.978 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 254 | ASN | 0 | -0.002 | -0.014 | 20.872 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 255 | GLU | -1 | -0.755 | -0.849 | 21.935 | -10.223 | -10.223 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 256 | GLY | 0 | -0.010 | 0.012 | 18.614 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 257 | PRO | 0 | 0.048 | 0.014 | 18.980 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 258 | THR | 0 | -0.093 | -0.054 | 21.108 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 259 | LEU | 0 | -0.013 | 0.011 | 15.973 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 260 | PRO | 0 | 0.022 | 0.011 | 19.276 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 261 | ASP | -1 | -0.785 | -0.880 | 18.152 | -13.876 | -13.876 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 262 | ILE | 0 | -0.026 | 0.005 | 13.283 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 263 | SER | 0 | -0.028 | -0.003 | 16.462 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 264 | PHE | 0 | 0.045 | 0.012 | 12.080 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 265 | HIS | 0 | -0.032 | -0.012 | 17.149 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 266 | LEU | 0 | -0.009 | 0.001 | 14.781 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 267 | GLY | 0 | 0.034 | -0.002 | 18.491 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 268 | GLY | 0 | -0.059 | -0.027 | 20.813 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 269 | LYS | 1 | 0.825 | 0.914 | 22.087 | 14.474 | 14.474 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 270 | GLU | -1 | -0.774 | -0.864 | 20.621 | -13.663 | -13.663 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 271 | TYR | 0 | -0.016 | -0.002 | 17.892 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 272 | THR | 0 | 0.039 | 0.006 | 18.060 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 273 | LEU | 0 | -0.043 | -0.011 | 12.467 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 274 | THR | 0 | -0.004 | -0.036 | 16.617 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 275 | SER | 0 | 0.012 | 0.003 | 16.509 | -0.812 | -0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 276 | ALA | 0 | -0.016 | -0.023 | 16.054 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 277 | ASP | -1 | -0.736 | -0.850 | 14.312 | -16.478 | -16.478 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 278 | TYR | 0 | -0.035 | -0.044 | 11.222 | -1.586 | -1.586 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 279 | VAL | 0 | -0.039 | -0.005 | 11.527 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 280 | PHE | 0 | 0.021 | 0.024 | 8.108 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 281 | GLN | 0 | 0.036 | -0.003 | 13.674 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 282 | GLU | -1 | -0.844 | -0.943 | 15.061 | -14.653 | -14.653 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 283 | SER | 0 | -0.091 | -0.067 | 18.209 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 284 | TYR | 0 | 0.095 | 0.053 | 21.601 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 285 | SER | 0 | 0.003 | 0.004 | 23.845 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 286 | SER | 0 | 0.030 | 0.000 | 23.807 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 287 | LYS | 1 | 0.910 | 0.943 | 25.426 | 8.925 | 8.925 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 288 | LYS | 1 | 0.863 | 0.953 | 18.354 | 12.686 | 12.686 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 289 | LEU | 0 | -0.028 | -0.008 | 17.003 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 291 | THR | 0 | 0.049 | 0.017 | 10.360 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 292 | LEU | 0 | -0.005 | 0.009 | 10.749 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 293 | ALA | 0 | 0.020 | 0.023 | 7.185 | -1.214 | -1.214 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 294 | ILE | 0 | 0.003 | -0.013 | 6.385 | -1.525 | -1.525 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 295 | HIS | 0 | -0.046 | -0.003 | 1.726 | -21.340 | -30.853 | 22.231 | -7.127 | -5.590 | -0.050 |
292 | A | 296 | ALA | 0 | 0.033 | 0.021 | 5.452 | -0.918 | -0.918 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 297 | MET | 0 | -0.006 | -0.009 | 2.507 | -3.876 | -1.211 | 2.014 | -0.928 | -3.751 | 0.008 |
294 | A | 298 | ASP | -1 | -0.847 | -0.889 | 5.721 | -19.563 | -19.563 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 299 | ILE | 0 | -0.028 | -0.006 | 4.692 | -0.097 | 0.099 | -0.001 | -0.005 | -0.190 | 0.000 |
296 | A | 300 | PRO | 0 | 0.026 | 0.011 | 7.279 | 1.692 | 1.692 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 301 | PRO | 0 | 0.006 | 0.021 | 10.000 | -1.548 | -1.548 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 302 | PRO | 0 | -0.044 | -0.034 | 11.050 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 303 | THR | 0 | 0.028 | 0.004 | 6.296 | 1.213 | 1.213 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 304 | GLY | 0 | 0.037 | 0.051 | 9.717 | -1.047 | -1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 305 | PRO | 0 | -0.024 | -0.021 | 10.907 | 1.210 | 1.210 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 306 | THR | 0 | -0.027 | -0.037 | 8.702 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 307 | TRP | 0 | 0.041 | 0.012 | 9.150 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 308 | ALA | 0 | -0.041 | -0.025 | 5.138 | -1.559 | -1.559 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 309 | LEU | 0 | -0.012 | -0.008 | 6.957 | 1.348 | 1.348 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 310 | GLY | 0 | 0.089 | 0.041 | 5.990 | -2.593 | -2.593 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 311 | ALA | 0 | -0.005 | -0.018 | 6.976 | 4.131 | 4.131 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 312 | THR | 0 | -0.052 | -0.038 | 7.810 | 2.042 | 2.042 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 313 | PHE | 0 | -0.002 | -0.003 | 9.808 | 2.029 | 2.029 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 314 | ILE | 0 | -0.014 | -0.005 | 8.106 | 1.402 | 1.402 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 315 | ARG | 1 | 0.870 | 0.948 | 9.191 | 24.721 | 24.721 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 316 | LYS | 1 | 0.740 | 0.895 | 14.407 | 16.534 | 16.534 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 317 | PHE | 0 | -0.025 | -0.006 | 15.240 | 1.523 | 1.523 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 318 | TYR | 0 | 0.065 | 0.039 | 14.682 | -1.538 | -1.538 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 319 | THR | 0 | -0.025 | -0.027 | 11.865 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 320 | GLU | -1 | -0.799 | -0.846 | 14.573 | -15.792 | -15.792 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 321 | PHE | 0 | 0.006 | -0.005 | 9.547 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 322 | ASP | -1 | -0.725 | -0.840 | 14.512 | -14.551 | -14.551 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 323 | ARG | 1 | 0.781 | 0.840 | 14.365 | 18.802 | 18.802 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 324 | ARG | 1 | 0.902 | 0.953 | 17.529 | 13.005 | 13.005 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 325 | ASN | 0 | -0.104 | -0.073 | 20.620 | 1.322 | 1.322 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 326 | ASN | 0 | -0.028 | 0.002 | 16.915 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 327 | ARG | 1 | 0.820 | 0.916 | 17.232 | 14.587 | 14.587 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 328 | ILE | 0 | 0.033 | 0.016 | 11.616 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 329 | GLY | 0 | -0.010 | -0.009 | 15.836 | 1.072 | 1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 330 | PHE | 0 | -0.001 | -0.013 | 13.168 | -1.072 | -1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 331 | ALA | 0 | 0.012 | 0.017 | 18.202 | 1.065 | 1.065 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 332 | LEU | 0 | -0.022 | -0.009 | 19.180 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 333 | ALA | 0 | 0.008 | -0.012 | 17.224 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 334 | ARG | 0 | -0.012 | 0.014 | 19.318 | -2.499 | -2.499 | 0.000 | 0.000 | 0.000 | 0.000 |