FMODB ID: XM9QZ
Calculation Name: 2V0Z-C-Xray37
Preferred Name: Renin
Target Type: SINGLE PROTEIN
Ligand Name: aliskiren
ligand 3-letter code: C41
PDB ID: 2V0Z
Chain ID: C
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 | C41=1 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -5284813.314181 |
---|---|
FMO2-HF: Nuclear repulsion | 5153741.647275 |
FMO2-HF: Total energy | -131071.666906 |
FMO2-MP2: Total energy | -131451.506246 |
3D Structure
Ligand structure
C41
Ligand Interaction
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. |
-453.715 | -406.060 | 139.513 | -62.121 | -125.051 | 0.416 |
Interactive mode: IFIE and PIEDA for fragment #331(C:1328:C41)
Summations of interaction energy for
fragment #331(C:1328:C41)
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. |
-453.715 | -406.06 | 139.513 | -62.121 | -125.051 | -0.416 |
Interaction energy analysis for fragmet #331(C:1328:C41)
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 | C | 2 | SER | 1 | 0.795 | 0.867 | 18.069 | 15.616 | 15.616 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | C | 3 | SER | 0 | 0.018 | 0.020 | 15.388 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | C | 4 | VAL | 0 | 0.007 | 0.011 | 11.278 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | C | 5 | ILE | 0 | 0.010 | 0.002 | 12.110 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 6 | LEU | 0 | -0.061 | -0.031 | 6.169 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 7 | THR | 0 | -0.011 | -0.002 | 8.578 | 1.641 | 1.641 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 8 | ASN | 0 | -0.029 | -0.009 | 7.000 | -1.815 | -1.815 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 9 | TYR | 0 | 0.038 | 0.019 | 5.727 | 1.275 | 1.275 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 10 | MET | 0 | 0.012 | -0.014 | 6.952 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 11 | ASP | -1 | -0.810 | -0.901 | 6.505 | -19.103 | -19.103 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 12 | THR | 0 | -0.109 | -0.065 | 4.359 | -2.434 | -1.968 | 0.000 | -0.146 | -0.321 | 0.000 |
12 | C | 13 | GLN | 0 | 0.036 | 0.027 | 2.225 | -12.631 | -8.074 | 7.542 | -4.070 | -8.029 | -0.008 |
13 | C | 14 | TYR | 0 | 0.016 | 0.010 | 2.046 | -6.023 | -6.673 | 6.407 | -0.917 | -4.838 | 0.020 |
14 | C | 15 | TYR | 0 | -0.074 | -0.083 | 3.042 | -7.451 | -5.877 | 0.140 | -0.688 | -1.026 | -0.006 |
15 | C | 16 | GLY | 0 | 0.048 | 0.019 | 5.568 | 2.310 | 2.310 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 17 | GLU | -1 | -1.001 | -0.989 | 9.124 | -16.819 | -16.819 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 18 | ILE | 0 | -0.033 | -0.010 | 10.501 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 19 | GLY | 0 | 0.010 | 0.007 | 13.544 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 20 | ILE | 0 | -0.032 | -0.022 | 12.540 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 21 | GLY | 0 | 0.048 | 0.022 | 17.021 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 22 | THR | 0 | -0.077 | -0.020 | 20.537 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 23 | PRO | 0 | 0.032 | -0.013 | 23.991 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 24 | PRO | 0 | -0.001 | 0.003 | 19.710 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 25 | GLN | 0 | 0.016 | 0.027 | 17.694 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 26 | THR | 0 | 0.004 | -0.008 | 15.750 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 27 | PHE | 0 | 0.009 | 0.006 | 10.722 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 28 | LYS | 1 | 0.986 | 1.005 | 8.770 | 17.524 | 17.524 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 29 | VAL | 0 | -0.016 | -0.017 | 6.253 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 30 | VAL | 0 | 0.061 | 0.045 | 2.187 | -0.658 | -0.909 | 6.412 | -1.241 | -4.920 | -0.001 |
30 | C | 31 | PHE | 0 | -0.005 | -0.006 | 4.377 | -0.195 | 0.078 | 0.000 | -0.028 | -0.244 | 0.000 |
31 | C | 32 | ASP | -1 | -0.670 | -0.804 | 1.773 | -142.800 | -143.148 | 20.871 | -10.269 | -10.254 | -0.124 |
32 | C | 33 | THR | 0 | -0.031 | -0.003 | 4.440 | -0.894 | -0.575 | 0.000 | -0.034 | -0.284 | 0.000 |
33 | C | 34 | GLY | 0 | 0.030 | 0.020 | 2.458 | 6.720 | 7.572 | 2.717 | -1.542 | -2.027 | 0.009 |
34 | C | 35 | SER | 0 | -0.065 | -0.059 | 1.967 | -7.559 | -3.473 | 10.300 | -4.986 | -9.401 | -0.054 |
35 | C | 36 | SER | 0 | 0.020 | -0.007 | 3.165 | 2.234 | 2.013 | 0.025 | 0.837 | -0.641 | -0.001 |
36 | C | 37 | ASN | 0 | -0.014 | -0.003 | 4.950 | 2.069 | 2.249 | -0.001 | -0.003 | -0.176 | 0.000 |
37 | C | 38 | VAL | 0 | 0.042 | 0.030 | 6.907 | -3.129 | -3.129 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 39 | TRP | 0 | -0.043 | -0.030 | 3.257 | 2.985 | 3.601 | 0.019 | -0.105 | -0.530 | 0.000 |
39 | C | 40 | VAL | 0 | 0.040 | 0.029 | 7.864 | -1.582 | -1.582 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 41 | PRO | 0 | 0.040 | 0.015 | 8.785 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 42 | SER | 0 | -0.003 | -0.020 | 11.057 | 0.892 | 0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 43 | SER | 0 | -0.004 | -0.005 | 14.592 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 44 | LYS | 1 | 0.902 | 0.930 | 17.464 | 13.529 | 13.529 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 52 | CYS | 0 | -0.084 | -0.019 | 10.224 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 46 | SER | 0 | 0.009 | 0.008 | 16.320 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 47 | ARG | 1 | 0.923 | 0.962 | 16.974 | 12.782 | 12.782 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 48 | LEU | 0 | -0.012 | -0.010 | 17.566 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 49 | TYR | 0 | -0.065 | -0.050 | 12.540 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 50 | THR | 0 | 0.005 | -0.012 | 11.639 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 51 | ALA | 0 | 0.091 | 0.038 | 8.473 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 53 | VAL | 0 | -0.062 | -0.024 | 13.318 | 0.865 | 0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 54 | TYR | 0 | -0.062 | -0.035 | 11.265 | 0.870 | 0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 55 | HIS | 0 | 0.002 | -0.004 | 6.269 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 56 | LYS | 1 | 0.833 | 0.916 | 11.095 | 16.234 | 16.234 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 57 | LEU | 0 | -0.046 | -0.025 | 12.681 | -0.882 | -0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 58 | PHE | 0 | -0.014 | -0.004 | 14.685 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 59 | ASP | -1 | -0.820 | -0.913 | 16.290 | -12.616 | -12.616 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 60 | ALA | 0 | 0.013 | 0.004 | 19.499 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 61 | SER | 0 | -0.086 | -0.064 | 21.728 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 62 | ASP | -1 | -0.944 | -0.950 | 22.665 | -10.861 | -10.861 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 63 | SER | 0 | -0.069 | -0.057 | 21.802 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 64 | SER | 0 | -0.034 | -0.018 | 24.055 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 65 | SER | 0 | -0.070 | -0.056 | 22.557 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 66 | TYR | 0 | -0.022 | -0.009 | 18.908 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 67 | LYS | 1 | 0.834 | 0.910 | 21.441 | 12.820 | 12.820 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 68 | HIS | 0 | 0.086 | 0.065 | 17.916 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 69 | ASN | 0 | 0.797 | 0.849 | 17.022 | 13.624 | 13.624 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 70 | GLY | 0 | 0.021 | 0.045 | 19.056 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 71 | THR | 0 | -0.063 | -0.035 | 12.846 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 72 | GLU | -1 | -0.797 | -0.898 | 13.928 | -15.060 | -15.060 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 73 | LEU | 0 | -0.031 | -0.009 | 7.919 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 74 | THR | 0 | -0.042 | -0.029 | 7.760 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 75 | LEU | 0 | -0.011 | 0.005 | 4.471 | -0.773 | -0.530 | -0.001 | -0.013 | -0.229 | 0.000 |
74 | C | 76 | ARG | 1 | 0.941 | 0.963 | 3.466 | 21.440 | 22.181 | 0.006 | -0.185 | -0.563 | 0.000 |
75 | C | 77 | TYR | 0 | 0.052 | 0.013 | 2.032 | -26.100 | -16.877 | 12.478 | -6.764 | -14.937 | -0.043 |
76 | C | 78 | SER | 0 | -0.001 | -0.021 | 1.938 | -10.723 | -10.034 | 8.103 | -2.340 | -6.452 | 0.019 |
77 | C | 79 | THR | 0 | 0.004 | 0.005 | 3.242 | -4.174 | -1.856 | 0.166 | -0.819 | -1.664 | 0.003 |
78 | C | 80 | GLY | 0 | 0.038 | 0.018 | 5.004 | 1.655 | 1.655 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 81 | THR | 0 | -0.071 | -0.044 | 5.775 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 82 | VAL | 0 | 0.029 | 0.036 | 6.039 | 1.176 | 1.176 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 83 | SER | 0 | -0.056 | -0.054 | 8.544 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 84 | GLY | 0 | 0.083 | 0.040 | 11.554 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 85 | PHE | 0 | -0.023 | 0.003 | 13.434 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 86 | LEU | 0 | -0.040 | -0.009 | 10.488 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 87 | SER | 0 | -0.009 | -0.020 | 14.157 | 1.143 | 1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 88 | GLN | 0 | -0.011 | -0.016 | 16.044 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 89 | ASP | -1 | -0.679 | -0.793 | 18.429 | -12.743 | -12.743 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 90 | ILE | 0 | -0.036 | -0.014 | 19.028 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 91 | ILE | 0 | 0.011 | -0.003 | 13.301 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 92 | THR | 0 | -0.025 | -0.008 | 17.016 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 93 | VAL | 0 | 0.040 | 0.003 | 13.248 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 94 | GLY | 0 | 0.051 | 0.029 | 15.691 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 95 | GLY | 0 | -0.008 | 0.014 | 16.790 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 96 | ILE | 0 | -0.003 | 0.007 | 18.791 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 97 | THR | 0 | 0.009 | 0.003 | 19.260 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 98 | VAL | 0 | -0.029 | -0.011 | 16.581 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 99 | THR | 0 | -0.001 | 0.009 | 18.880 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 100 | GLN | 0 | -0.008 | -0.008 | 12.772 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 101 | MET | 0 | -0.041 | -0.023 | 14.331 | 0.806 | 0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 102 | PHE | 0 | -0.016 | -0.009 | 11.919 | -1.417 | -1.417 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 103 | GLY | 0 | 0.001 | -0.005 | 10.975 | 1.131 | 1.131 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 104 | GLU | -1 | -0.724 | -0.810 | 11.212 | -15.656 | -15.656 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 105 | VAL | 0 | -0.050 | -0.017 | 8.151 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 106 | THR | 0 | 0.050 | 0.006 | 11.496 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 107 | GLU | -1 | -0.873 | -0.895 | 12.364 | -15.919 | -15.919 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 108 | MET | 0 | 0.029 | 0.015 | 7.257 | -1.085 | -1.085 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 109 | PRO | 0 | -0.003 | -0.007 | 8.468 | 1.050 | 1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 110 | ALA | 0 | 0.031 | 0.015 | 7.893 | -1.220 | -1.220 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 111 | LEU | 0 | -0.009 | 0.020 | 6.593 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 112 | PRO | 0 | 0.029 | -0.005 | 2.488 | -0.094 | 1.063 | 0.386 | -0.363 | -1.181 | 0.001 |
111 | C | 113 | PHE | 0 | 0.023 | -0.007 | 3.410 | -3.174 | -1.680 | 0.046 | -0.355 | -1.185 | -0.001 |
112 | C | 114 | MET | 0 | -0.031 | 0.001 | 4.909 | 0.293 | 0.362 | -0.001 | -0.005 | -0.064 | 0.000 |
113 | C | 115 | LEU | 0 | -0.034 | -0.009 | 2.589 | 0.779 | 1.442 | 0.586 | -0.296 | -0.954 | -0.001 |
114 | C | 116 | ALA | 0 | -0.025 | 0.005 | 2.300 | -4.105 | -2.353 | 2.262 | -1.580 | -2.435 | -0.019 |
115 | C | 117 | GLU | -1 | -0.829 | -0.876 | 3.146 | -15.530 | -16.154 | 0.156 | 0.817 | -0.348 | -0.001 |
116 | C | 118 | PHE | 0 | -0.067 | -0.035 | 2.613 | -8.602 | -2.654 | 2.951 | -2.143 | -6.756 | 0.007 |
117 | C | 119 | ASP | -1 | -0.794 | -0.902 | 6.352 | -19.727 | -19.727 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 120 | GLY | 0 | 0.012 | -0.008 | 5.781 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 121 | VAL | 0 | -0.076 | -0.019 | 2.166 | -2.997 | -3.676 | 4.191 | -0.532 | -2.980 | -0.002 |
120 | C | 122 | VAL | 0 | 0.009 | -0.007 | 4.514 | 4.292 | 4.426 | -0.001 | -0.017 | -0.116 | 0.000 |
121 | C | 123 | GLY | 0 | 0.007 | 0.007 | 5.789 | -3.414 | -3.414 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 124 | MET | 0 | -0.051 | -0.032 | 6.517 | 5.891 | 5.891 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 125 | GLY | 0 | 0.012 | 0.024 | 6.513 | 1.845 | 1.845 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 126 | PHE | 0 | 0.008 | 0.009 | 7.080 | 2.801 | 2.801 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 127 | ILE | 0 | 0.040 | 0.019 | 7.053 | -1.574 | -1.574 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 128 | GLU | -1 | -0.853 | -0.940 | 7.890 | -20.000 | -20.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 129 | GLN | 0 | -0.052 | -0.007 | 2.087 | -3.370 | -4.788 | 7.720 | -2.028 | -4.274 | 0.020 |
128 | C | 130 | ALA | 0 | -0.005 | 0.027 | 3.189 | -5.123 | -4.046 | 0.146 | -0.498 | -0.725 | -0.004 |
129 | C | 131 | ILE | 0 | -0.007 | -0.009 | 2.306 | 2.324 | 2.696 | 1.069 | -0.241 | -1.200 | 0.001 |
130 | C | 132 | GLY | 0 | 0.025 | 0.001 | 5.769 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 133 | ARG | 1 | 0.875 | 0.938 | 8.400 | 16.705 | 16.705 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 134 | VAL | 0 | 0.000 | 0.006 | 9.348 | 1.119 | 1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 135 | THR | 0 | 0.032 | 0.009 | 9.976 | -1.193 | -1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 136 | PRO | 0 | 0.053 | 0.036 | 8.499 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 137 | ILE | 0 | 0.047 | 0.022 | 10.712 | 1.355 | 1.355 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 138 | PHE | 0 | 0.002 | 0.001 | 12.643 | 1.268 | 1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 139 | ASP | -1 | -0.772 | -0.868 | 12.112 | -18.897 | -18.897 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 140 | ASN | 0 | -0.011 | -0.005 | 14.809 | 1.942 | 1.942 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 141 | ILE | 0 | -0.017 | -0.002 | 15.915 | 0.988 | 0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 142 | ILE | 0 | -0.048 | -0.019 | 17.977 | 0.943 | 0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 143 | SER | 0 | -0.059 | -0.042 | 18.293 | 0.926 | 0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 144 | GLN | 0 | -0.051 | -0.037 | 20.778 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 145 | GLY | 0 | 0.016 | 0.019 | 22.625 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 146 | VAL | 0 | -0.067 | -0.024 | 21.921 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 147 | LEU | 0 | -0.015 | -0.020 | 18.649 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 148 | LYS | 1 | 0.876 | 0.946 | 23.240 | 12.330 | 12.330 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 149 | GLU | -1 | -0.834 | -0.909 | 22.536 | -12.318 | -12.318 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 150 | ASP | -1 | -0.775 | -0.889 | 17.041 | -17.717 | -17.717 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 151 | VAL | 0 | -0.007 | -0.012 | 17.956 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 152 | PHE | 0 | -0.015 | -0.007 | 10.965 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 153 | SER | 0 | 0.030 | -0.003 | 12.912 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 154 | PHE | 0 | -0.031 | -0.023 | 5.771 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 155 | TYR | 0 | -0.019 | -0.024 | 9.360 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 156 | TYR | 0 | -0.029 | -0.042 | 2.449 | 0.305 | 1.663 | 0.408 | -0.618 | -1.148 | -0.002 |
155 | C | 157 | ASN | 0 | 0.060 | 0.051 | 8.034 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 158 | ARG | 1 | 0.837 | 0.887 | 8.677 | 15.425 | 15.425 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 159 | ASP | -1 | -0.825 | -0.885 | 10.183 | -14.852 | -14.852 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 160 | SER | 0 | -0.007 | 0.007 | 10.855 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 161 | GLU | -1 | -0.923 | -0.964 | 12.596 | -13.205 | -13.205 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 162 | ASN | 0 | -0.110 | -0.064 | 14.498 | 1.030 | 1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 163 | SER | 0 | 0.005 | -0.005 | 15.398 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 164 | GLN | 0 | -0.062 | -0.021 | 17.954 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 165 | SER | 0 | -0.028 | -0.036 | 14.859 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 166 | LEU | 0 | -0.001 | 0.010 | 12.795 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 167 | GLY | 0 | 0.084 | 0.045 | 10.435 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 168 | GLY | 0 | 0.048 | -0.002 | 8.460 | -1.203 | -1.203 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 169 | GLN | 0 | -0.061 | -0.041 | 9.546 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 170 | ILE | 0 | 0.003 | 0.024 | 7.971 | -1.322 | -1.322 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 171 | VAL | 0 | -0.027 | -0.021 | 11.317 | 1.553 | 1.553 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 172 | LEU | 0 | 0.018 | 0.007 | 13.501 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 173 | GLY | 0 | 0.020 | -0.002 | 16.360 | 1.060 | 1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 174 | GLY | 0 | -0.024 | -0.020 | 17.900 | 0.996 | 0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 175 | SER | 0 | -0.014 | -0.001 | 16.752 | -0.861 | -0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 176 | ASP | -1 | -0.776 | -0.868 | 16.661 | -13.298 | -13.298 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 177 | PRO | 0 | 0.017 | 0.016 | 17.737 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | C | 178 | GLN | 0 | -0.072 | -0.039 | 18.945 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | C | 179 | HIS | 0 | -0.067 | -0.036 | 14.584 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | C | 180 | TYR | 0 | 0.008 | -0.003 | 15.520 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | C | 181 | GLU | -1 | -0.862 | -0.911 | 17.728 | -11.178 | -11.178 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | C | 182 | GLY | 0 | 0.005 | 0.000 | 20.355 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | C | 183 | ASN | 0 | -0.033 | -0.019 | 22.587 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | C | 184 | PHE | 0 | 0.014 | 0.009 | 16.124 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | C | 185 | HIS | 0 | -0.058 | -0.019 | 20.009 | 1.261 | 1.261 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | C | 186 | TYR | 0 | -0.045 | -0.052 | 18.478 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | C | 187 | ILE | 0 | -0.041 | -0.020 | 14.610 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | C | 188 | ASN | 0 | -0.045 | -0.020 | 15.803 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | C | 189 | LEU | 0 | -0.016 | -0.003 | 10.553 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | C | 190 | ILE | 0 | -0.055 | -0.027 | 10.510 | 1.116 | 1.116 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | C | 191 | LYS | 1 | 0.786 | 0.888 | 4.778 | 18.411 | 18.540 | -0.001 | -0.001 | -0.127 | 0.000 |
190 | C | 192 | THR | 0 | 0.057 | 0.028 | 9.686 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | C | 193 | GLY | 0 | -0.018 | -0.018 | 6.228 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | C | 194 | VAL | 0 | -0.005 | -0.024 | 2.642 | -3.554 | -2.519 | 0.259 | -0.239 | -1.055 | -0.001 |
193 | C | 195 | TRP | 0 | 0.047 | 0.018 | 5.978 | 4.005 | 4.005 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | C | 196 | GLN | 0 | -0.058 | -0.038 | 5.819 | -0.952 | -0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | C | 197 | ILE | 0 | 0.036 | 0.011 | 8.073 | 1.991 | 1.991 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | C | 198 | GLN | 0 | -0.040 | -0.035 | 10.966 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | C | 199 | MET | 0 | -0.043 | -0.011 | 11.467 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | C | 200 | LYS | 1 | 0.853 | 0.916 | 14.258 | 13.717 | 13.717 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | C | 201 | GLY | 0 | 0.037 | 0.027 | 16.684 | 0.794 | 0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | C | 202 | VAL | 0 | -0.008 | -0.008 | 14.605 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | C | 203 | SER | 0 | -0.039 | -0.038 | 17.929 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | C | 204 | VAL | 0 | 0.037 | 0.014 | 20.578 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | C | 205 | GLY | 0 | 0.004 | 0.011 | 22.957 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | C | 206 | SER | 0 | -0.048 | -0.032 | 25.502 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | C | 207 | SER | 0 | -0.005 | -0.001 | 25.944 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | C | 208 | THR | 0 | -0.028 | -0.028 | 20.888 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | C | 209 | LEU | 0 | -0.019 | -0.002 | 21.190 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | C | 210 | LEU | 0 | -0.029 | -0.015 | 15.320 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | C | 215 | CYS | 0 | -0.079 | 0.003 | 11.771 | -0.759 | -0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | C | 212 | GLU | -1 | -0.762 | -0.884 | 16.059 | -12.813 | -12.813 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | C | 213 | ASP | -1 | -0.917 | -0.958 | 14.953 | -14.645 | -14.645 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | C | 214 | GLY | 0 | -0.014 | 0.007 | 16.660 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | C | 216 | LEU | 0 | 0.025 | 0.001 | 8.773 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | C | 217 | ALA | 0 | 0.044 | 0.015 | 7.740 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | C | 218 | LEU | 0 | -0.015 | -0.011 | 2.435 | -0.626 | 0.227 | 1.306 | -0.282 | -1.876 | 0.000 |
216 | C | 219 | VAL | 0 | 0.011 | 0.015 | 5.711 | -2.883 | -2.883 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | C | 220 | ASP | -1 | -0.760 | -0.871 | 1.735 | -146.814 | -147.776 | 19.060 | -9.843 | -8.255 | -0.122 |
218 | C | 221 | THR | 0 | 0.026 | 0.000 | 4.643 | -3.975 | -3.564 | -0.001 | -0.041 | -0.370 | 0.000 |
219 | C | 222 | GLY | 0 | 0.041 | 0.032 | 2.024 | 5.538 | 5.826 | 5.900 | -2.433 | -3.755 | -0.016 |
220 | C | 223 | ALA | 0 | -0.039 | -0.014 | 2.026 | -31.612 | -28.752 | 10.198 | -4.353 | -8.707 | -0.093 |
221 | C | 224 | SER | 0 | -0.015 | -0.024 | 2.154 | 4.426 | 7.146 | 2.343 | -1.575 | -3.488 | -0.009 |
222 | C | 225 | TYR | 0 | -0.032 | -0.018 | 3.829 | 3.979 | 4.267 | 0.011 | 0.031 | -0.330 | 0.000 |
223 | C | 226 | ILE | 0 | -0.007 | 0.018 | 7.010 | -4.118 | -4.118 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | C | 227 | SER | 0 | -0.012 | -0.018 | 5.399 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | C | 228 | GLY | 0 | 0.065 | 0.029 | 8.083 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | C | 229 | SER | 0 | 0.058 | 0.043 | 9.002 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | C | 230 | THR | 0 | 0.010 | -0.031 | 10.443 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | C | 231 | SER | 0 | -0.015 | -0.029 | 13.232 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | C | 232 | SER | 0 | -0.075 | -0.037 | 12.838 | 1.144 | 1.144 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | C | 233 | ILE | 0 | -0.028 | -0.005 | 11.512 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | C | 234 | GLU | -1 | -0.880 | -0.930 | 14.650 | -13.830 | -13.830 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | C | 235 | LYS | 1 | 0.817 | 0.908 | 17.964 | 13.440 | 13.440 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | C | 236 | LEU | 0 | 0.011 | 0.000 | 15.192 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | C | 237 | MET | 0 | -0.029 | -0.013 | 15.869 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | C | 238 | GLU | -1 | -0.924 | -0.954 | 19.863 | -10.823 | -10.823 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | C | 239 | ALA | 0 | -0.054 | -0.024 | 21.289 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | C | 240 | LEU | 0 | -0.019 | -0.008 | 18.625 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | C | 241 | GLY | 0 | -0.015 | 0.010 | 22.981 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | C | 242 | ALA | 0 | -0.035 | -0.014 | 20.351 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | C | 243 | LYS | 1 | 0.786 | 0.869 | 21.161 | 11.822 | 11.822 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | C | 244 | LYS | 1 | 0.823 | 0.900 | 14.922 | 16.114 | 16.114 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | C | 245 | ARG | 1 | 0.767 | 0.886 | 14.136 | 15.660 | 15.660 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | C | 246 | LEU | 0 | 0.008 | 0.001 | 14.416 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | C | 247 | PHE | 0 | 0.022 | 0.007 | 10.394 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | C | 248 | ASP | -1 | -0.740 | -0.838 | 11.269 | -17.556 | -17.556 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | C | 249 | TYR | 0 | 0.054 | 0.015 | 12.973 | 1.352 | 1.352 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | C | 250 | VAL | 0 | -0.034 | -0.014 | 15.416 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | C | 251 | VAL | 0 | 0.065 | 0.042 | 18.086 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | C | 252 | LYS | 1 | 0.831 | 0.893 | 21.007 | 10.129 | 10.129 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | C | 290 | CYS | 0 | -0.056 | -0.013 | 17.857 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | C | 254 | ASN | 0 | 0.013 | 0.002 | 22.809 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | C | 255 | GLU | -1 | -0.796 | -0.864 | 23.893 | -10.638 | -10.638 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | C | 256 | GLY | 0 | 0.028 | 0.024 | 20.420 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | C | 257 | PRO | 0 | 0.065 | 0.016 | 20.300 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | C | 258 | THR | 0 | -0.058 | -0.030 | 21.746 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | C | 259 | LEU | 0 | -0.050 | -0.001 | 19.224 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | C | 260 | PRO | 0 | 0.020 | 0.016 | 21.390 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | C | 261 | ASP | -1 | -0.812 | -0.925 | 19.878 | -13.658 | -13.658 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | C | 262 | ILE | 0 | -0.025 | -0.003 | 16.637 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | C | 263 | SER | 0 | -0.057 | 0.000 | 18.054 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | C | 264 | PHE | 0 | 0.057 | 0.031 | 13.258 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | C | 265 | HIS | 0 | -0.001 | -0.022 | 16.758 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | C | 266 | LEU | 0 | 0.036 | 0.026 | 12.291 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | C | 267 | GLY | 0 | 0.054 | 0.011 | 16.314 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | C | 268 | GLY | 0 | -0.003 | 0.006 | 18.671 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | C | 269 | LYS | 1 | 0.837 | 0.909 | 20.216 | 13.034 | 13.034 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | C | 270 | GLU | -1 | -0.755 | -0.848 | 19.663 | -14.667 | -14.667 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | C | 271 | TYR | 0 | -0.054 | -0.025 | 16.434 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | C | 272 | THR | 0 | 0.006 | -0.008 | 17.291 | -0.627 | -0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | C | 273 | LEU | 0 | -0.058 | -0.015 | 12.507 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | C | 274 | THR | 0 | 0.046 | 0.001 | 16.380 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | C | 275 | SER | 0 | 0.011 | -0.007 | 16.174 | -0.872 | -0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | C | 276 | ALA | 0 | 0.006 | -0.004 | 15.927 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | C | 277 | ASP | -1 | -0.748 | -0.835 | 12.829 | -16.119 | -16.119 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | C | 278 | TYR | 0 | -0.030 | -0.037 | 11.230 | -1.588 | -1.588 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | C | 279 | VAL | 0 | -0.031 | -0.001 | 12.728 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | C | 280 | PHE | 0 | 0.041 | 0.028 | 7.868 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | C | 281 | GLN | 0 | 0.011 | -0.006 | 14.015 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | C | 282 | GLU | -1 | -0.750 | -0.863 | 15.256 | -13.898 | -13.898 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | C | 283 | SER | 0 | -0.023 | -0.031 | 18.083 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | C | 284 | TYR | 0 | 0.088 | 0.048 | 21.543 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | C | 285 | SER | 0 | -0.004 | 0.007 | 24.557 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | C | 286 | SER | 0 | 0.018 | 0.003 | 25.811 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | C | 287 | LYS | 1 | 0.904 | 0.938 | 27.121 | 8.692 | 8.692 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | C | 288 | LYS | 1 | 0.859 | 0.924 | 17.653 | 12.610 | 12.610 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | C | 289 | LEU | 0 | 0.015 | 0.013 | 19.959 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | C | 291 | THR | 0 | 0.016 | -0.023 | 12.061 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | C | 292 | LEU | 0 | 0.023 | 0.021 | 14.194 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | C | 293 | ALA | 0 | 0.001 | 0.006 | 8.931 | -1.019 | -1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | C | 294 | ILE | 0 | 0.002 | 0.003 | 10.087 | -2.011 | -2.011 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | C | 295 | HIS | 0 | -0.010 | -0.011 | 9.875 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | C | 296 | ALA | 0 | 0.009 | 0.008 | 10.288 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | C | 297 | MET | 0 | -0.010 | -0.001 | 4.306 | -3.776 | -3.248 | 0.014 | -0.100 | -0.441 | 0.000 |
294 | C | 298 | ASP | -1 | -0.811 | -0.875 | 7.230 | -19.474 | -19.474 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | C | 299 | ILE | 0 | -0.025 | -0.003 | 2.268 | -1.272 | -0.604 | 2.327 | -0.418 | -2.577 | -0.003 |
296 | C | 300 | PRO | 0 | 0.023 | 0.016 | 4.405 | 1.372 | 1.613 | -0.001 | -0.012 | -0.229 | 0.000 |
297 | C | 301 | PRO | 0 | 0.020 | 0.022 | 5.640 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | C | 302 | PRO | 0 | -0.015 | -0.006 | 4.805 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | C | 303 | THR | 0 | 0.010 | -0.012 | 2.373 | -5.433 | -3.579 | 2.330 | -1.331 | -2.853 | 0.016 |
300 | C | 304 | GLY | 0 | 0.031 | 0.035 | 4.813 | -2.421 | -2.313 | -0.001 | -0.008 | -0.100 | 0.000 |
301 | C | 305 | PRO | 0 | -0.007 | -0.015 | 6.359 | 1.039 | 1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | C | 306 | THR | 0 | -0.033 | -0.017 | 4.208 | 1.246 | 1.409 | 0.000 | -0.019 | -0.144 | 0.000 |
303 | C | 307 | TRP | 0 | 0.037 | 0.011 | 6.528 | -0.888 | -0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | C | 308 | ALA | 0 | -0.029 | -0.004 | 3.877 | -1.727 | -1.556 | 0.002 | -0.031 | -0.142 | 0.000 |
305 | C | 309 | LEU | 0 | -0.013 | -0.015 | 5.907 | 2.645 | 2.645 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | C | 310 | GLY | 0 | 0.067 | 0.038 | 5.269 | -1.044 | -1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | C | 311 | ALA | 0 | 0.003 | -0.012 | 2.384 | 5.355 | 5.645 | 0.664 | -0.276 | -0.678 | -0.001 |
308 | C | 312 | THR | 0 | -0.062 | -0.045 | 4.528 | 2.771 | 2.811 | 0.000 | -0.018 | -0.022 | 0.000 |
309 | C | 313 | PHE | 0 | -0.004 | -0.002 | 7.888 | 2.319 | 2.319 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | C | 314 | ILE | 0 | -0.023 | -0.014 | 5.732 | 1.715 | 1.715 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | C | 315 | ARG | 1 | 0.882 | 0.962 | 5.854 | 23.880 | 23.880 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | C | 316 | LYS | 1 | 0.780 | 0.891 | 9.180 | 16.489 | 16.489 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | C | 317 | PHE | 0 | -0.033 | -0.010 | 11.598 | 1.643 | 1.643 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | C | 318 | TYR | 0 | 0.075 | 0.041 | 11.502 | -1.847 | -1.847 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | C | 319 | THR | 0 | -0.026 | -0.024 | 10.475 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | C | 320 | GLU | -1 | -0.808 | -0.862 | 12.407 | -16.031 | -16.031 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | C | 321 | PHE | 0 | 0.001 | -0.013 | 9.422 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | C | 322 | ASP | -1 | -0.729 | -0.850 | 15.202 | -14.471 | -14.471 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | C | 323 | ARG | 1 | 0.755 | 0.850 | 11.254 | 21.138 | 21.138 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | C | 324 | ARG | 1 | 0.892 | 0.931 | 16.264 | 13.855 | 13.855 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | C | 325 | ASN | 0 | -0.120 | -0.075 | 19.627 | 0.891 | 0.891 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | C | 326 | ASN | 0 | -0.049 | -0.019 | 15.992 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | C | 327 | ARG | 1 | 0.824 | 0.916 | 15.802 | 14.749 | 14.749 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | C | 328 | ILE | 0 | 0.036 | 0.024 | 10.296 | -0.732 | -0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | C | 329 | GLY | 0 | -0.013 | -0.016 | 14.830 | 1.356 | 1.356 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | C | 330 | PHE | 0 | -0.003 | -0.006 | 11.825 | -1.033 | -1.033 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | C | 331 | ALA | 0 | 0.016 | 0.015 | 15.878 | 1.147 | 1.147 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | C | 332 | LEU | 0 | -0.027 | -0.009 | 15.852 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | C | 333 | ALA | 0 | 0.004 | -0.015 | 12.759 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | C | 334 | ARG | 0 | -0.083 | -0.020 | 14.712 | -1.425 | -1.425 | 0.000 | 0.000 | 0.000 | 0.000 |