![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3NL5L
Calculation Name: 3OOT-B-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: B
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 | -5231295.86324 |
---|---|
FMO2-HF: Nuclear repulsion | 5100515.041288 |
FMO2-HF: Total energy | -130780.821952 |
FMO2-MP2: Total energy | -131159.622654 |
3D Structure
Ligand structure
SSR
![ligand structure](./Kdata/F013172/ligand_interaction/ligand_F013172.png)
Ligand Interaction
![ligand interaction](./Kdata/F013172/ligand_interaction/ligand_interaction_F013172.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. |
-119.764 | -86.007 | 77.500 | -33.967 | -77.292 | 0.065 |
Interactive mode: IFIE and PIEDA for fragment #331(B:327:SSR )
Summations of interaction energy for
fragment #331(B:327:SSR )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-119.764 | -86.007 | 77.5 | -33.967 | -77.292 | -0.065 |
Interaction energy analysis for fragmet #331(B:327:SSR )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | B | 2 | SER | 1 | 0.748 | 0.858 | 19.529 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 3 | SER | 0 | 0.074 | 0.032 | 17.997 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 4 | VAL | 0 | 0.002 | 0.012 | 12.977 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 5 | ILE | 0 | 0.014 | 0.007 | 15.151 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 6 | LEU | 0 | -0.049 | -0.020 | 9.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 7 | THR | 0 | -0.014 | -0.004 | 11.192 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 8 | ASN | 0 | -0.007 | -0.001 | 9.474 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 9 | TYR | 0 | 0.032 | 0.013 | 5.638 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 10 | MET | 0 | 0.007 | -0.022 | 6.714 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 11 | ASP | -1 | -0.790 | -0.883 | 8.532 | -1.976 | -1.976 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 12 | THR | 0 | -0.095 | -0.036 | 3.858 | -0.794 | -0.496 | 0.001 | -0.041 | -0.258 | 0.000 |
12 | B | 13 | GLN | 0 | 0.006 | 0.016 | 2.147 | -4.472 | -3.573 | 4.471 | -1.572 | -3.798 | -0.008 |
13 | B | 14 | TYR | 0 | 0.038 | 0.038 | 4.363 | 0.871 | 1.062 | 0.000 | -0.042 | -0.150 | 0.000 |
14 | B | 15 | TYR | 0 | 0.008 | 0.004 | 6.754 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 16 | GLY | 0 | 0.045 | 0.019 | 8.623 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 17 | GLU | -1 | -0.974 | -0.975 | 11.419 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 18 | ILE | 0 | -0.041 | -0.021 | 11.679 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 19 | GLY | 0 | 0.009 | 0.013 | 14.389 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 20 | ILE | 0 | -0.031 | -0.026 | 13.240 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 21 | GLY | 0 | 0.059 | 0.025 | 17.847 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 22 | THR | 0 | -0.085 | -0.020 | 21.288 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 23 | PRO | 0 | 0.041 | 0.000 | 24.966 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 24 | PRO | 0 | -0.009 | -0.010 | 20.607 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 25 | GLN | 0 | 0.005 | 0.016 | 18.934 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 26 | THR | 0 | 0.013 | -0.013 | 16.685 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 27 | PHE | 0 | -0.004 | 0.014 | 12.088 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 28 | LYS | 1 | 0.860 | 0.930 | 10.325 | 1.054 | 1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 29 | VAL | 0 | -0.016 | -0.018 | 7.542 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 30 | VAL | 0 | 0.058 | 0.038 | 2.406 | -1.946 | -0.331 | 0.725 | -0.602 | -1.738 | 0.004 |
30 | B | 31 | PHE | 0 | -0.010 | -0.006 | 5.053 | 0.522 | 0.629 | -0.001 | -0.009 | -0.097 | 0.000 |
31 | B | 32 | ASP | -1 | -0.709 | -0.834 | 2.665 | -5.462 | -3.687 | 8.676 | -3.548 | -6.903 | -0.027 |
32 | B | 33 | THR | 0 | -0.032 | -0.023 | 4.798 | -0.132 | 0.026 | -0.001 | -0.018 | -0.139 | 0.000 |
33 | B | 34 | GLY | 0 | 0.011 | 0.010 | 2.409 | -0.139 | 0.831 | 0.478 | -0.621 | -0.827 | 0.002 |
34 | B | 35 | SER | 0 | -0.110 | -0.073 | 2.893 | -1.934 | 0.182 | 0.372 | -0.694 | -1.794 | -0.006 |
35 | B | 36 | SER | 0 | 0.008 | -0.003 | 4.561 | -0.117 | -0.071 | 0.000 | -0.011 | -0.035 | 0.000 |
36 | B | 37 | ASN | 0 | -0.036 | -0.021 | 6.740 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 38 | VAL | 0 | 0.031 | 0.028 | 6.412 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 39 | TRP | 0 | -0.027 | -0.014 | 3.905 | -0.490 | 0.181 | 0.005 | -0.165 | -0.510 | 0.001 |
39 | B | 40 | VAL | 0 | 0.052 | 0.028 | 8.383 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 41 | PRO | 0 | 0.028 | 0.021 | 10.818 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 42 | SER | 0 | -0.020 | -0.029 | 12.661 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 43 | SER | 0 | -0.015 | -0.044 | 15.908 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 44 | LYS | 1 | 0.905 | 0.956 | 18.961 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 52 | CYS | 0 | -0.064 | -0.006 | 10.971 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 46 | SER | 0 | 0.007 | 0.015 | 17.418 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 47 | ARG | 1 | 0.879 | 0.917 | 17.905 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 48 | LEU | 0 | 0.008 | 0.006 | 18.440 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 49 | TYR | 0 | -0.076 | -0.062 | 13.744 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 50 | THR | 0 | 0.012 | -0.010 | 11.678 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 51 | ALA | 0 | 0.089 | 0.042 | 9.240 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 53 | VAL | 0 | -0.063 | -0.024 | 14.143 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 54 | TYR | 0 | -0.064 | -0.038 | 12.125 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 55 | HIS | 0 | 0.004 | 0.001 | 7.403 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 56 | LYS | 1 | 0.814 | 0.906 | 12.171 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 57 | LEU | 0 | -0.036 | -0.025 | 14.388 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 58 | PHE | 0 | -0.038 | -0.012 | 15.902 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 59 | ASP | -1 | -0.803 | -0.866 | 17.691 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 60 | ALA | 0 | -0.026 | -0.018 | 21.003 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 61 | SER | 0 | -0.111 | -0.063 | 22.404 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 62 | ASP | -1 | -0.870 | -0.932 | 24.007 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 63 | SER | 0 | -0.085 | -0.061 | 22.236 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 64 | SER | 0 | -0.022 | -0.019 | 24.688 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 65 | SER | 0 | -0.066 | -0.052 | 22.862 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 66 | TYR | 0 | -0.031 | -0.025 | 19.387 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 67 | LYS | 1 | 0.834 | 0.911 | 21.726 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 68 | HIS | 0 | 0.047 | 0.043 | 19.468 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 69 | ASN | 0 | 0.826 | 0.879 | 19.675 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 70 | GLY | 0 | 0.025 | 0.033 | 21.506 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 71 | THR | 0 | -0.074 | -0.049 | 18.178 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 72 | GLU | -1 | -0.834 | -0.882 | 14.784 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 73 | LEU | 0 | 0.018 | 0.005 | 10.519 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 74 | THR | 0 | -0.006 | -0.017 | 10.775 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 75 | LEU | 0 | -0.060 | -0.014 | 5.744 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 76 | ARG | 1 | 0.964 | 0.982 | 6.260 | -2.154 | -2.154 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 77 | TYR | 0 | 0.040 | 0.009 | 2.127 | -9.640 | -5.086 | 5.957 | -2.231 | -8.281 | 0.005 |
76 | B | 78 | SER | 0 | 0.007 | -0.008 | 2.172 | -2.784 | -0.232 | 2.259 | -1.451 | -3.362 | 0.004 |
77 | B | 79 | THR | 0 | -0.003 | -0.011 | 1.770 | -26.066 | -24.603 | 17.236 | -7.348 | -11.351 | 0.047 |
78 | B | 80 | GLY | 0 | 0.040 | 0.023 | 4.107 | -5.539 | -5.163 | 0.005 | -0.061 | -0.320 | 0.001 |
79 | B | 81 | THR | 0 | -0.106 | -0.061 | 5.967 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 82 | VAL | 0 | 0.014 | 0.027 | 5.794 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 83 | SER | 0 | 0.023 | -0.008 | 8.207 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 84 | GLY | 0 | 0.021 | 0.013 | 11.326 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 85 | PHE | 0 | -0.019 | -0.007 | 14.095 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 86 | LEU | 0 | -0.026 | 0.000 | 13.869 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 87 | SER | 0 | -0.046 | -0.039 | 16.090 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 88 | GLN | 0 | 0.029 | -0.002 | 16.896 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 89 | ASP | -1 | -0.687 | -0.799 | 18.215 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 90 | ILE | 0 | -0.006 | 0.003 | 18.909 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 91 | ILE | 0 | 0.015 | 0.005 | 13.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 92 | THR | 0 | -0.030 | -0.015 | 17.548 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 93 | VAL | 0 | 0.046 | 0.011 | 14.000 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 94 | GLY | 0 | 0.072 | 0.042 | 16.601 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 95 | GLY | 0 | -0.025 | -0.003 | 18.614 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 96 | ILE | 0 | -0.012 | -0.001 | 18.913 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 97 | THR | 0 | -0.001 | 0.000 | 19.744 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 98 | VAL | 0 | 0.035 | 0.014 | 17.000 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 99 | THR | 0 | -0.021 | 0.004 | 18.973 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 100 | GLN | 0 | -0.016 | -0.012 | 13.564 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 101 | MET | 0 | -0.040 | -0.013 | 16.135 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 102 | PHE | 0 | -0.016 | -0.003 | 12.015 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 103 | GLY | 0 | 0.038 | 0.004 | 11.114 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 104 | GLU | -1 | -0.733 | -0.820 | 11.834 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 105 | VAL | 0 | -0.025 | -0.004 | 8.620 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 106 | THR | 0 | 0.006 | -0.017 | 12.030 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 107 | GLU | -1 | -0.884 | -0.922 | 12.954 | 0.881 | 0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 108 | MET | 0 | 0.011 | 0.004 | 8.018 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 109 | PRO | 0 | -0.001 | 0.009 | 8.196 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 110 | ALA | 0 | 0.020 | 0.002 | 8.809 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 111 | LEU | 0 | -0.013 | 0.009 | 6.282 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 112 | PRO | 0 | 0.033 | 0.001 | 2.394 | -1.125 | 0.275 | 0.943 | -0.516 | -1.827 | 0.000 |
111 | B | 113 | PHE | 0 | 0.046 | -0.001 | 3.214 | -4.172 | -2.103 | 0.065 | -0.724 | -1.411 | -0.005 |
112 | B | 114 | MET | 0 | -0.032 | -0.001 | 5.091 | -0.611 | -0.498 | -0.001 | -0.005 | -0.108 | 0.000 |
113 | B | 115 | LEU | 0 | -0.044 | -0.011 | 2.666 | -0.531 | 0.364 | 0.201 | -0.187 | -0.910 | 0.000 |
114 | B | 116 | ALA | 0 | -0.004 | 0.016 | 3.394 | -2.961 | -1.815 | 0.036 | -0.515 | -0.666 | -0.003 |
115 | B | 117 | GLU | -1 | -0.825 | -0.888 | 4.198 | -0.437 | -0.339 | 0.001 | -0.018 | -0.081 | 0.000 |
116 | B | 118 | PHE | 0 | -0.022 | -0.016 | 2.357 | -2.568 | -0.113 | 1.043 | -0.751 | -2.747 | 0.001 |
117 | B | 119 | ASP | -1 | -0.821 | -0.905 | 7.861 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 120 | GLY | 0 | 0.007 | -0.014 | 7.399 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 121 | VAL | 0 | -0.034 | 0.000 | 2.285 | -2.048 | -0.733 | 3.109 | -1.144 | -3.279 | 0.010 |
120 | B | 122 | VAL | 0 | 0.010 | -0.007 | 5.169 | -0.288 | -0.195 | -0.001 | -0.006 | -0.085 | 0.000 |
121 | B | 123 | GLY | 0 | 0.004 | 0.013 | 5.863 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 124 | MET | 0 | -0.050 | -0.031 | 6.644 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 125 | GLY | 0 | 0.029 | 0.033 | 8.027 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 126 | PHE | 0 | -0.014 | -0.007 | 9.004 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 127 | ILE | 0 | 0.059 | 0.020 | 11.362 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 128 | GLU | -1 | -0.833 | -0.915 | 13.935 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 129 | GLN | 0 | -0.003 | 0.007 | 8.376 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 130 | ALA | 0 | 0.021 | 0.038 | 9.666 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 131 | ILE | 0 | 0.009 | 0.008 | 7.900 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 132 | GLY | 0 | 0.015 | -0.004 | 11.591 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 133 | ARG | 1 | 0.773 | 0.875 | 14.138 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 134 | VAL | 0 | 0.000 | 0.016 | 12.633 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 135 | THR | 0 | 0.020 | 0.003 | 14.033 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 136 | PRO | 0 | 0.040 | 0.035 | 11.212 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 137 | ILE | 0 | 0.054 | 0.027 | 11.464 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 138 | PHE | 0 | 0.042 | 0.012 | 13.212 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 139 | ASP | -1 | -0.774 | -0.853 | 15.179 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 140 | ASN | 0 | 0.001 | -0.009 | 16.000 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 141 | ILE | 0 | -0.026 | -0.005 | 15.916 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 142 | ILE | 0 | 0.002 | -0.002 | 18.560 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 143 | SER | 0 | -0.091 | -0.055 | 20.851 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 144 | GLN | 0 | -0.081 | -0.052 | 21.418 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 145 | GLY | 0 | -0.003 | 0.003 | 24.074 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 146 | VAL | 0 | -0.065 | -0.018 | 21.865 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 147 | LEU | 0 | -0.054 | -0.021 | 19.662 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 148 | LYS | 1 | 0.771 | 0.877 | 23.635 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 149 | GLU | -1 | -0.790 | -0.879 | 23.186 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 150 | ASP | -1 | -0.841 | -0.934 | 20.316 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 151 | VAL | 0 | -0.003 | -0.014 | 18.213 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 152 | PHE | 0 | -0.038 | -0.021 | 10.939 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 153 | SER | 0 | 0.000 | -0.015 | 14.814 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 154 | PHE | 0 | -0.001 | -0.009 | 8.483 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 155 | TYR | 0 | -0.033 | -0.045 | 13.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 156 | TYR | 0 | -0.047 | -0.048 | 6.997 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 157 | ASN | 0 | 0.056 | 0.041 | 13.605 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 158 | ARG | 1 | 0.843 | 0.886 | 13.177 | 0.827 | 0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 159 | ASP | -1 | -0.885 | -0.924 | 13.942 | -0.989 | -0.989 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 160 | SER | 0 | -0.054 | -0.063 | 10.998 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 161 | GLU | -1 | -0.906 | -0.907 | 12.892 | -1.357 | -1.357 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 162 | ASN | 0 | -0.063 | -0.063 | 15.867 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 163 | SER | 0 | 0.007 | 0.018 | 17.462 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 164 | GLN | 0 | -0.070 | -0.033 | 19.766 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 165 | SER | 0 | 0.024 | 0.017 | 17.332 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 166 | LEU | 0 | -0.028 | -0.004 | 17.225 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 167 | GLY | 0 | 0.038 | 0.013 | 13.559 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 168 | GLY | 0 | 0.067 | 0.005 | 13.252 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 169 | GLN | 0 | -0.055 | -0.033 | 14.324 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 170 | ILE | 0 | 0.021 | 0.033 | 9.979 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 171 | VAL | 0 | -0.048 | -0.024 | 14.450 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 172 | LEU | 0 | 0.012 | 0.007 | 13.792 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 173 | GLY | 0 | 0.034 | 0.000 | 17.752 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 174 | GLY | 0 | 0.002 | -0.009 | 20.317 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 175 | SER | 0 | 0.006 | -0.025 | 19.787 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 176 | ASP | -1 | -0.783 | -0.889 | 20.693 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 177 | PRO | 0 | -0.016 | -0.004 | 22.364 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 178 | GLN | 0 | -0.049 | -0.006 | 24.349 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 179 | HIS | 0 | -0.028 | -0.021 | 19.872 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 180 | TYR | 0 | -0.034 | -0.010 | 20.502 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 181 | GLU | -1 | -0.902 | -0.930 | 22.201 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 182 | GLY | 0 | 0.008 | -0.002 | 24.070 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 183 | ASN | 0 | -0.055 | -0.041 | 25.849 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 184 | PHE | 0 | 0.016 | 0.010 | 18.706 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 185 | HIS | 0 | -0.015 | 0.002 | 21.647 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 186 | TYR | 0 | -0.049 | -0.042 | 20.217 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 187 | ILE | 0 | -0.037 | -0.011 | 17.450 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 188 | ASN | 0 | -0.038 | -0.021 | 17.792 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 189 | LEU | 0 | -0.046 | -0.007 | 13.108 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 190 | ILE | 0 | -0.036 | -0.012 | 14.848 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 191 | LYS | 1 | 0.829 | 0.903 | 12.205 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 192 | THR | 0 | 0.035 | 0.009 | 14.918 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 193 | GLY | 0 | -0.017 | -0.014 | 12.862 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 194 | VAL | 0 | 0.002 | -0.013 | 7.658 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 195 | TRP | 0 | 0.013 | 0.007 | 8.386 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 196 | GLN | 0 | -0.036 | -0.026 | 9.595 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 197 | ILE | 0 | 0.030 | 0.009 | 11.223 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 198 | GLN | 0 | -0.040 | -0.034 | 14.578 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 199 | MET | 0 | -0.009 | 0.005 | 12.148 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 200 | LYS | 1 | 0.773 | 0.881 | 17.014 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 201 | GLY | 0 | 0.070 | 0.038 | 18.594 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 202 | VAL | 0 | -0.057 | -0.024 | 13.921 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 203 | SER | 0 | 0.035 | 0.016 | 17.184 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 204 | VAL | 0 | 0.020 | 0.022 | 18.510 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 205 | GLY | 0 | 0.007 | 0.000 | 20.490 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 206 | SER | 0 | -0.031 | -0.012 | 22.477 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 207 | SER | 0 | -0.010 | 0.003 | 23.366 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 208 | THR | 0 | -0.045 | -0.028 | 20.466 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 209 | LEU | 0 | -0.042 | -0.021 | 19.444 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 210 | LEU | 0 | 0.017 | 0.019 | 14.461 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 215 | CYS | 0 | -0.087 | -0.002 | 14.897 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 212 | GLU | -1 | -0.829 | -0.925 | 17.833 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 213 | ASP | -1 | -0.880 | -0.939 | 21.602 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 214 | GLY | 0 | 0.018 | -0.010 | 19.876 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 216 | LEU | 0 | 0.006 | 0.016 | 13.107 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 217 | ALA | 0 | 0.045 | 0.020 | 10.829 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 218 | LEU | 0 | -0.004 | 0.001 | 4.413 | -0.121 | 0.047 | -0.001 | -0.007 | -0.159 | 0.000 |
216 | B | 219 | VAL | 0 | 0.014 | 0.004 | 7.934 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 220 | ASP | -1 | -0.781 | -0.889 | 1.788 | -26.138 | -34.748 | 21.849 | -6.228 | -7.010 | -0.080 |
218 | B | 221 | THR | 0 | 0.013 | -0.028 | 4.864 | -0.401 | -0.211 | -0.001 | -0.023 | -0.167 | 0.000 |
219 | B | 222 | GLY | 0 | 0.033 | 0.037 | 2.228 | 1.089 | 1.714 | 2.106 | -0.960 | -1.771 | 0.005 |
220 | B | 223 | ALA | 0 | -0.042 | -0.009 | 2.566 | -8.095 | -3.842 | 4.101 | -1.470 | -6.883 | -0.019 |
221 | B | 224 | SER | 0 | -0.045 | -0.058 | 2.844 | -5.194 | -1.253 | 1.382 | -1.227 | -4.097 | 0.002 |
222 | B | 225 | TYR | 0 | -0.015 | -0.006 | 2.350 | -2.416 | -0.280 | 1.140 | -0.815 | -2.460 | -0.007 |
223 | B | 226 | ILE | 0 | -0.007 | 0.018 | 5.056 | 0.422 | 0.520 | -0.001 | -0.006 | -0.092 | 0.000 |
224 | B | 227 | SER | 0 | -0.014 | -0.016 | 3.193 | 0.150 | 0.529 | 0.012 | -0.090 | -0.303 | 0.000 |
225 | B | 228 | GLY | 0 | 0.072 | 0.026 | 5.339 | -0.061 | -0.031 | -0.001 | -0.002 | -0.027 | 0.000 |
226 | B | 229 | SER | 0 | 0.031 | 0.028 | 8.152 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 230 | THR | 0 | 0.023 | -0.022 | 10.616 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 231 | SER | 0 | -0.053 | -0.026 | 11.646 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 232 | SER | 0 | -0.010 | -0.004 | 11.915 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 233 | ILE | 0 | -0.004 | -0.006 | 8.475 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 234 | GLU | -1 | -0.752 | -0.838 | 11.952 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 235 | LYS | 1 | 0.838 | 0.882 | 14.956 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 236 | LEU | 0 | -0.006 | 0.009 | 11.537 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 237 | MET | 0 | -0.021 | -0.003 | 11.204 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 238 | GLU | -1 | -0.822 | -0.889 | 15.937 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 239 | ALA | 0 | -0.017 | -0.008 | 18.844 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 240 | LEU | 0 | -0.009 | -0.005 | 15.610 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 241 | GLY | 0 | -0.019 | 0.008 | 19.628 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 242 | ALA | 0 | -0.042 | -0.007 | 15.716 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 243 | LYS | 1 | 0.789 | 0.871 | 16.527 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 244 | LYS | 1 | 0.857 | 0.921 | 11.956 | -0.721 | -0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 245 | ARG | 1 | 0.753 | 0.853 | 9.953 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 246 | LEU | 0 | -0.009 | -0.017 | 10.949 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 247 | PHE | 0 | 0.021 | 0.024 | 6.295 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 248 | ASP | -1 | -0.754 | -0.858 | 7.661 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 249 | TYR | 0 | -0.013 | -0.037 | 8.894 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 250 | VAL | 0 | -0.026 | -0.018 | 11.739 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 251 | VAL | 0 | 0.033 | 0.030 | 14.589 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 252 | LYS | 1 | 0.853 | 0.899 | 17.836 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 290 | CYS | 0 | -0.074 | 0.009 | 16.520 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 254 | ASN | 0 | 0.012 | -0.011 | 21.258 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 255 | GLU | -1 | -0.777 | -0.848 | 21.479 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 256 | GLY | 0 | 0.029 | 0.027 | 18.939 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 257 | PRO | 0 | 0.045 | 0.006 | 19.717 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 258 | THR | 0 | -0.077 | -0.037 | 21.903 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 259 | LEU | 0 | -0.015 | 0.011 | 16.992 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 260 | PRO | 0 | 0.005 | 0.007 | 20.733 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 261 | ASP | -1 | -0.806 | -0.927 | 19.212 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 262 | ILE | 0 | -0.030 | 0.002 | 13.824 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 263 | SER | 0 | -0.040 | -0.018 | 17.155 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 264 | PHE | 0 | 0.018 | -0.007 | 11.922 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 265 | HIS | 0 | -0.050 | -0.029 | 16.779 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 266 | LEU | 0 | 0.011 | -0.003 | 15.093 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 267 | GLY | 0 | 0.007 | -0.003 | 18.995 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 268 | GLY | 0 | 0.020 | 0.012 | 20.961 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 269 | LYS | 1 | 0.826 | 0.922 | 22.043 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 270 | GLU | -1 | -0.826 | -0.896 | 20.699 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 271 | TYR | 0 | -0.016 | -0.004 | 17.365 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 272 | THR | 0 | 0.004 | -0.009 | 17.634 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 273 | LEU | 0 | -0.041 | -0.002 | 12.966 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 274 | THR | 0 | 0.048 | -0.004 | 17.165 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 275 | SER | 0 | 0.014 | -0.009 | 17.194 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 276 | ALA | 0 | -0.007 | -0.008 | 16.913 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 277 | ASP | -1 | -0.754 | -0.832 | 15.572 | -0.921 | -0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 278 | TYR | 0 | -0.026 | -0.035 | 12.137 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 279 | VAL | 0 | -0.062 | -0.013 | 12.262 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 280 | PHE | 0 | -0.004 | 0.006 | 8.575 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 281 | GLN | 0 | 0.002 | -0.032 | 14.176 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 282 | GLU | -1 | -0.748 | -0.844 | 14.601 | -0.805 | -0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 283 | SER | 0 | -0.077 | -0.074 | 17.806 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 284 | TYR | 0 | 0.123 | 0.058 | 21.236 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 285 | SER | 0 | -0.023 | 0.001 | 23.886 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 286 | SER | 0 | 0.026 | 0.007 | 24.317 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 287 | LYS | 1 | 0.876 | 0.921 | 26.180 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 288 | LYS | 1 | 0.961 | 0.980 | 21.352 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 289 | LEU | 0 | 0.004 | 0.013 | 17.489 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 291 | THR | 0 | 0.034 | -0.016 | 9.933 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 292 | LEU | 0 | -0.009 | 0.006 | 11.475 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 293 | ALA | 0 | 0.005 | 0.020 | 8.053 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 294 | ILE | 0 | -0.003 | -0.011 | 6.950 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 295 | HIS | 0 | -0.011 | -0.011 | 3.887 | -0.400 | -0.131 | 0.000 | -0.020 | -0.248 | 0.000 |
292 | B | 296 | ALA | 0 | -0.027 | -0.011 | 5.460 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 297 | MET | 0 | -0.003 | -0.018 | 2.574 | -2.683 | -0.081 | 1.337 | -0.829 | -3.109 | 0.008 |
294 | B | 298 | ASP | -1 | -0.855 | -0.893 | 6.134 | 1.149 | 1.149 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 299 | ILE | 0 | 0.007 | 0.013 | 4.747 | 0.119 | 0.278 | -0.001 | -0.003 | -0.155 | 0.000 |
296 | B | 300 | PRO | 0 | 0.053 | 0.020 | 7.909 | -0.583 | -0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 301 | PRO | 0 | -0.029 | -0.002 | 11.251 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 302 | PRO | 0 | -0.032 | -0.029 | 12.709 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 303 | THR | 0 | 0.019 | 0.004 | 7.666 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 304 | GLY | 0 | 0.048 | 0.048 | 11.095 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 305 | PRO | 0 | -0.057 | -0.040 | 12.258 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 306 | THR | 0 | -0.052 | -0.032 | 8.549 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 307 | TRP | 0 | 0.035 | 0.006 | 8.562 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 308 | ALA | 0 | -0.025 | -0.014 | 4.892 | -0.227 | -0.085 | -0.001 | -0.007 | -0.134 | 0.000 |
305 | B | 309 | LEU | 0 | -0.034 | -0.028 | 6.844 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 310 | GLY | 0 | 0.086 | 0.050 | 6.402 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 311 | ALA | 0 | 0.007 | -0.010 | 7.173 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 312 | THR | 0 | -0.055 | -0.046 | 8.174 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 313 | PHE | 0 | -0.014 | -0.006 | 10.046 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 314 | ILE | 0 | -0.024 | -0.007 | 8.250 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 315 | ARG | 1 | 0.859 | 0.937 | 9.166 | 2.503 | 2.503 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 316 | LYS | 1 | 0.767 | 0.884 | 14.454 | 0.907 | 0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 317 | PHE | 0 | -0.039 | -0.016 | 15.357 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 318 | TYR | 0 | 0.065 | 0.043 | 14.681 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 319 | THR | 0 | -0.014 | -0.019 | 12.019 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 320 | GLU | -1 | -0.751 | -0.822 | 14.668 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 321 | PHE | 0 | -0.006 | -0.010 | 9.704 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 322 | ASP | -1 | -0.765 | -0.863 | 14.884 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 323 | ARG | 1 | 0.841 | 0.893 | 14.740 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 324 | ARG | 1 | 0.898 | 0.948 | 18.387 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 325 | ASN | 0 | -0.110 | -0.077 | 21.073 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 326 | ASN | 0 | -0.006 | -0.014 | 16.851 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 327 | ARG | 1 | 0.759 | 0.876 | 17.183 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 328 | ILE | 0 | 0.029 | 0.014 | 11.778 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 329 | GLY | 0 | -0.004 | -0.004 | 15.828 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 330 | PHE | 0 | 0.004 | 0.001 | 13.175 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 331 | ALA | 0 | 0.023 | 0.023 | 18.208 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 332 | LEU | 0 | -0.033 | -0.012 | 19.197 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 333 | ALA | 0 | 0.002 | -0.012 | 17.299 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 334 | ARG | 0 | -0.002 | 0.017 | 19.403 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |