FMODB ID: N3G8Q
Calculation Name: 6W61-AB-Xray104
Preferred Name:
Target Type:
Ligand Name: s-adenosylmethionine
ligand 3-letter code: SAM
PDB ID: 6W61
Chain ID: AB
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-04-16
Reference: K. Kato, Y. Handa, Y. Kawashima, K. Fukuzawa et. Al., FMO Calculation for SARS Cov-2 related proteins. To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Selected crystal waters in PDB. |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 557 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -8136699.099789 |
---|---|
FMO2-HF: Nuclear repulsion | 7958083.06114 |
FMO2-HF: Total energy | -178616.038649 |
FMO2-MP2: Total energy | -179112.533297 |
3D Structure
Ligand structure
SAM
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. |
-449.738 | -409.882 | 139.200 | -76.982 | -102.072 | 0.261 |
Interactive mode: IFIE and PIEDA for fragment #415(A:7104:SAM )
Summations of interaction energy for
fragment #415(A:7104:SAM )
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. |
-449.738 | -409.882 | 139.2 | -76.982 | -102.072 | -0.261 |
Interaction energy analysis for fragmet #415(A:7104:SAM )
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 | 6798 | MET | 1 | 0.808 | 26.045 | 10.949 | 10.949 | 0.000 | 0.000 | 0.000 | 0.000 | |
2 | A | 6799 | SER | 0 | 0.102 | 25.021 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 | |
3 | A | 6800 | SER | 0 | 0.060 | 26.620 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 | |
4 | A | 6801 | GLN | 0 | 0.008 | 22.702 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | A | 6802 | ALA | 0 | 0.033 | 21.961 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | A | 6803 | TRP | 0 | 0.006 | 21.967 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | A | 6804 | GLN | 0 | -0.002 | 20.774 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | A | 6805 | PRO | 0 | 0.006 | 15.865 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | A | 6806 | GLY | 0 | 0.037 | 15.745 | -1.165 | -1.165 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | A | 6807 | VAL | 0 | -0.084 | 17.166 | 1.138 | 1.138 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | A | 6808 | ALA | 0 | -0.015 | 17.679 | -1.058 | -1.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | A | 6809 | MET | 0 | 0.024 | 19.036 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | A | 6810 | PRO | 0 | -0.004 | 20.687 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | A | 6811 | ASN | 0 | 0.070 | 24.503 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | A | 6812 | LEU | 0 | 0.015 | 26.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | A | 6813 | TYR | 0 | 0.048 | 23.906 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | A | 6814 | LYS | 1 | 0.834 | 21.607 | 13.961 | 13.961 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | A | 6815 | MET | 0 | -0.063 | 24.938 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | A | 6816 | GLN | 0 | -0.030 | 27.055 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | A | 6817 | ARG | 1 | 0.895 | 27.796 | 10.692 | 10.692 | 0.000 | 0.000 | 0.000 | 0.000 | |
21 | A | 6818 | MET | 0 | 0.019 | 25.310 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 | |
22 | A | 6819 | LEU | 0 | 0.038 | 26.420 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 | |
23 | A | 6820 | LEU | 0 | -0.004 | 19.188 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 | |
24 | A | 6821 | GLU | -1 | -0.883 | 22.405 | -11.787 | -11.787 | 0.000 | 0.000 | 0.000 | 0.000 | |
25 | A | 6822 | LYS | 1 | 0.897 | 18.617 | 14.626 | 14.626 | 0.000 | 0.000 | 0.000 | 0.000 | |
26 | A | 6823 | CYS | 0 | -0.038 | 16.452 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 | |
27 | A | 6824 | ASP | -1 | -0.903 | 18.209 | -14.692 | -14.692 | 0.000 | 0.000 | 0.000 | 0.000 | |
28 | A | 6825 | LEU | 0 | -0.078 | 15.204 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 | |
29 | A | 6826 | GLN | 0 | -0.004 | 19.312 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 | |
30 | A | 6827 | ASN | 0 | -0.042 | 19.306 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 | |
31 | A | 6828 | TYR | 0 | 0.014 | 14.110 | -1.069 | -1.069 | 0.000 | 0.000 | 0.000 | 0.000 | |
32 | A | 6829 | GLY | 0 | -0.007 | 16.037 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 | |
33 | A | 6830 | ASP | -1 | -0.855 | 17.179 | -13.400 | -13.400 | 0.000 | 0.000 | 0.000 | 0.000 | |
34 | A | 6831 | SER | 0 | -0.027 | 14.814 | -1.565 | -1.565 | 0.000 | 0.000 | 0.000 | 0.000 | |
35 | A | 6832 | ALA | 0 | -0.013 | 15.141 | 0.964 | 0.964 | 0.000 | 0.000 | 0.000 | 0.000 | |
36 | A | 6833 | THR | 0 | -0.009 | 16.186 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 | |
37 | A | 6834 | LEU | 0 | -0.007 | 11.383 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 | |
38 | A | 6835 | PRO | 0 | 0.030 | 14.644 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 | |
39 | A | 6836 | LYS | 1 | 1.036 | 15.400 | 10.527 | 10.527 | 0.000 | 0.000 | 0.000 | 0.000 | |
40 | A | 6837 | GLY | 0 | 0.003 | 14.573 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 | |
41 | A | 6838 | ILE | 0 | -0.020 | 10.964 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 | |
42 | A | 6839 | MET | 0 | -0.009 | 6.696 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
43 | A | 6840 | MET | 0 | 0.048 | 7.563 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
44 | A | 6841 | ASN | 0 | 0.035 | 1.868 | -21.385 | -22.849 | 10.390 | -4.117 | -4.809 | 0.045 | |
45 | A | 6842 | VAL | 0 | 0.004 | 5.268 | -1.159 | -1.054 | -0.001 | -0.002 | -0.103 | 0.000 | |
46 | A | 6843 | ALA | 0 | 0.025 | 7.058 | -0.810 | -0.810 | 0.000 | 0.000 | 0.000 | 0.000 | |
47 | A | 6844 | LYS | 1 | 0.781 | 4.525 | 44.472 | 44.592 | -0.001 | -0.003 | -0.116 | 0.000 | |
48 | A | 6845 | TYR | 0 | 0.006 | 2.308 | -10.337 | -9.067 | 2.933 | -1.369 | -2.834 | -0.017 | |
49 | A | 6846 | THR | 0 | -0.017 | 7.653 | 1.024 | 1.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
50 | A | 6847 | GLN | 0 | 0.033 | 10.784 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 | |
51 | A | 6848 | LEU | 0 | -0.008 | 8.216 | 1.045 | 1.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
52 | A | 6849 | CYS | 0 | -0.026 | 9.950 | 0.768 | 0.768 | 0.000 | 0.000 | 0.000 | 0.000 | |
53 | A | 6850 | GLN | 0 | 0.008 | 12.765 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 | |
54 | A | 6851 | TYR | 0 | 0.012 | 15.018 | 0.960 | 0.960 | 0.000 | 0.000 | 0.000 | 0.000 | |
55 | A | 6852 | LEU | 0 | 0.038 | 12.141 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 | |
56 | A | 6853 | ASN | 0 | -0.012 | 16.193 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 | |
57 | A | 6854 | THR | 0 | -0.122 | 18.721 | 0.850 | 0.850 | 0.000 | 0.000 | 0.000 | 0.000 | |
58 | A | 6855 | LEU | 0 | 0.002 | 17.705 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 | |
59 | A | 6856 | THR | 0 | -0.045 | 21.207 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 | |
60 | A | 6857 | LEU | 0 | -0.005 | 15.887 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 | |
61 | A | 6858 | ALA | 0 | 0.000 | 20.354 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 | |
62 | A | 6859 | VAL | 0 | -0.016 | 19.456 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 | |
63 | A | 6860 | PRO | 0 | -0.028 | 20.682 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 | |
64 | A | 6861 | TYR | 0 | 0.054 | 22.309 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 | |
65 | A | 6862 | ASN | 0 | -0.041 | 22.066 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 | |
66 | A | 6863 | MET | 0 | -0.041 | 16.163 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
67 | A | 6864 | ARG | 1 | 0.817 | 17.088 | 13.618 | 13.618 | 0.000 | 0.000 | 0.000 | 0.000 | |
68 | A | 6865 | VAL | 0 | -0.011 | 10.997 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
69 | A | 6866 | ILE | 0 | 0.022 | 9.365 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 | |
70 | A | 6867 | HIS | 0 | -0.036 | 3.156 | -13.211 | -12.364 | 0.019 | -0.318 | -0.547 | -0.001 | |
71 | A | 6868 | PHE | 0 | 0.055 | 4.797 | -1.100 | -0.850 | -0.001 | -0.013 | -0.236 | 0.000 | |
72 | A | 6869 | GLY | 0 | 0.047 | 2.650 | -6.954 | -4.924 | 0.589 | -0.955 | -1.665 | 0.001 | |
73 | A | 6870 | ALA | 0 | -0.019 | 1.850 | -57.388 | -55.716 | 11.091 | -6.122 | -6.642 | -0.086 | |
74 | A | 6871 | GLY | 0 | 0.056 | 2.732 | 13.173 | 16.011 | 0.850 | -1.230 | -2.458 | -0.016 | |
75 | A | 6872 | SER | 0 | -0.080 | 2.400 | -28.811 | -23.081 | 5.627 | -4.619 | -6.739 | -0.027 | |
76 | A | 6873 | ASP | -1 | -0.837 | 3.508 | -28.347 | -27.932 | 0.023 | -0.011 | -0.427 | 0.000 | |
77 | A | 6874 | LYS | 1 | 0.843 | 5.568 | 21.309 | 21.309 | 0.000 | 0.000 | 0.000 | 0.000 | |
78 | A | 6875 | GLY | 0 | 0.029 | 7.400 | 2.545 | 2.545 | 0.000 | 0.000 | 0.000 | 0.000 | |
79 | A | 6876 | VAL | 0 | 0.002 | 5.796 | 0.988 | 0.988 | 0.000 | 0.000 | 0.000 | 0.000 | |
80 | A | 6877 | ALA | 0 | 0.035 | 4.033 | -3.712 | -3.455 | 0.003 | -0.080 | -0.179 | 0.000 | |
81 | A | 6878 | PRO | 0 | -0.014 | 2.482 | -2.419 | -0.672 | 2.743 | -1.743 | -2.747 | 0.023 | |
82 | A | 6879 | GLY | 0 | 0.031 | 1.994 | -11.046 | -11.203 | 5.227 | -2.436 | -2.634 | 0.038 | |
83 | A | 6880 | THR | 0 | -0.019 | 3.552 | -5.071 | -5.023 | 0.053 | 0.179 | -0.280 | 0.002 | |
84 | A | 6881 | ALA | 0 | 0.025 | 6.138 | 1.286 | 1.286 | 0.000 | 0.000 | 0.000 | 0.000 | |
85 | A | 6882 | VAL | 0 | -0.014 | 6.783 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 | |
86 | A | 6883 | LEU | 0 | -0.002 | 6.685 | 0.788 | 0.788 | 0.000 | 0.000 | 0.000 | 0.000 | |
87 | A | 6884 | ARG | 1 | 0.764 | 9.619 | 17.519 | 17.519 | 0.000 | 0.000 | 0.000 | 0.000 | |
88 | A | 6885 | GLN | 0 | 0.016 | 11.347 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 | |
89 | A | 6886 | TRP | 0 | -0.055 | 11.974 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 | |
90 | A | 6887 | LEU | 0 | 0.014 | 11.993 | 0.871 | 0.871 | 0.000 | 0.000 | 0.000 | 0.000 | |
91 | A | 6888 | PRO | 0 | 0.012 | 15.349 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 | |
92 | A | 6889 | THR | 0 | 0.002 | 18.189 | -0.524 | -0.524 | 0.000 | 0.000 | 0.000 | 0.000 | |
93 | A | 6890 | GLY | 0 | -0.009 | 19.376 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 | |
94 | A | 6891 | THR | 0 | -0.080 | 15.326 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 | |
95 | A | 6892 | LEU | 0 | 0.001 | 16.567 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 | |
96 | A | 6893 | LEU | 0 | -0.016 | 9.480 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 | |
97 | A | 6894 | VAL | 0 | 0.003 | 10.488 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 | |
98 | A | 6895 | ASP | -1 | -0.739 | 7.035 | -32.090 | -32.090 | 0.000 | 0.000 | 0.000 | 0.000 | |
99 | A | 6896 | SER | 0 | 0.001 | 5.033 | 3.572 | 3.742 | -0.001 | -0.009 | -0.160 | 0.000 | |
100 | A | 6897 | ASP | -1 | -0.751 | 1.740 | -146.376 | -150.115 | 26.446 | -12.314 | -10.393 | -0.132 | |
101 | A | 6898 | LEU | 0 | 0.020 | 2.601 | 2.550 | 7.747 | 2.884 | -2.325 | -5.756 | 0.011 | |
102 | A | 6899 | ASN | 0 | -0.034 | 2.978 | 8.106 | 10.082 | 0.341 | -0.726 | -1.592 | 0.002 | |
103 | A | 6900 | ASP | -1 | -0.816 | 4.780 | -27.381 | -27.285 | -0.001 | -0.002 | -0.094 | 0.000 | |
104 | A | 6901 | PHE | 0 | -0.127 | 6.361 | -3.118 | -3.118 | 0.000 | 0.000 | 0.000 | 0.000 | |
105 | A | 6902 | VAL | 0 | -0.011 | 8.457 | 1.395 | 1.395 | 0.000 | 0.000 | 0.000 | 0.000 | |
106 | A | 6903 | SER | 0 | -0.012 | 8.226 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 | |
107 | A | 6904 | ASP | -1 | -0.757 | 9.496 | -15.319 | -15.319 | 0.000 | 0.000 | 0.000 | 0.000 | |
108 | A | 6905 | ALA | 0 | 0.013 | 10.047 | 1.006 | 1.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
109 | A | 6906 | ASP | -1 | -0.770 | 11.979 | -15.489 | -15.489 | 0.000 | 0.000 | 0.000 | 0.000 | |
110 | A | 6907 | SER | 0 | -0.040 | 13.966 | 0.760 | 0.760 | 0.000 | 0.000 | 0.000 | 0.000 | |
111 | A | 6908 | THR | 0 | 0.013 | 9.454 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 | |
112 | A | 6909 | LEU | 0 | -0.034 | 7.717 | 1.797 | 1.797 | 0.000 | 0.000 | 0.000 | 0.000 | |
113 | A | 6910 | ILE | 0 | 0.030 | 6.463 | -3.685 | -3.685 | 0.000 | 0.000 | 0.000 | 0.000 | |
114 | A | 6911 | GLY | 0 | 0.087 | 4.944 | 2.927 | 2.927 | 0.000 | 0.000 | 0.000 | 0.000 | |
115 | A | 6912 | ASP | -1 | -0.726 | 1.863 | -50.641 | -49.084 | 9.959 | -5.651 | -5.864 | -0.062 | |
116 | A | 6913 | CYS | 0 | -0.010 | 2.105 | -9.422 | -9.798 | 9.892 | -3.516 | -6.000 | 0.030 | |
117 | A | 6914 | ALA | 0 | -0.041 | 3.728 | -0.248 | 0.217 | 0.036 | -0.140 | -0.360 | 0.001 | |
118 | A | 6915 | THR | 0 | -0.061 | 6.119 | 1.258 | 1.258 | 0.000 | 0.000 | 0.000 | 0.000 | |
119 | A | 6916 | VAL | 0 | -0.022 | 5.699 | 0.902 | 0.902 | 0.000 | 0.000 | 0.000 | 0.000 | |
120 | A | 6917 | HIS | 0 | 0.009 | 8.310 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 | |
121 | A | 6918 | THR | 0 | 0.005 | 11.880 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 | |
122 | A | 6919 | ALA | 0 | 0.015 | 14.377 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 | |
123 | A | 6920 | ASN | 0 | -0.067 | 16.706 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 | |
124 | A | 6921 | LYS | 1 | 0.853 | 17.107 | 13.007 | 13.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
125 | A | 6922 | TRP | 0 | -0.005 | 14.108 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
126 | A | 6923 | ASP | -1 | -0.760 | 17.542 | -14.130 | -14.130 | 0.000 | 0.000 | 0.000 | 0.000 | |
127 | A | 6924 | LEU | 0 | -0.010 | 12.484 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 | |
128 | A | 6925 | ILE | 0 | 0.018 | 11.171 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 | |
129 | A | 6926 | ILE | 0 | -0.017 | 6.279 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 | |
130 | A | 6927 | SER | 0 | 0.030 | 6.417 | -1.658 | -1.658 | 0.000 | 0.000 | 0.000 | 0.000 | |
131 | A | 6928 | ASP | -1 | -0.758 | 1.844 | -119.161 | -119.255 | 15.166 | -7.656 | -7.415 | -0.092 | |
132 | A | 6929 | MET | 0 | -0.015 | 2.354 | -29.882 | -21.074 | 6.323 | -5.395 | -9.735 | -0.009 | |
133 | A | 6930 | TYR | 0 | -0.039 | 2.653 | -1.163 | 2.480 | 1.733 | -0.721 | -4.655 | 0.006 | |
134 | A | 6931 | ASP | -1 | -0.800 | 2.508 | -53.246 | -48.600 | 1.386 | -2.583 | -3.448 | -0.035 | |
135 | A | 6932 | PRO | 0 | 0.012 | 4.033 | 4.360 | 4.667 | 0.001 | -0.040 | -0.268 | 0.000 | |
136 | A | 6933 | LYS | 1 | 0.891 | 7.064 | 28.692 | 28.692 | 0.000 | 0.000 | 0.000 | 0.000 | |
137 | A | 6934 | THR | 0 | -0.019 | 7.657 | 3.642 | 3.642 | 0.000 | 0.000 | 0.000 | 0.000 | |
138 | A | 6935 | KCX | -1 | -0.733 | 9.233 | -27.150 | -27.150 | 0.000 | 0.000 | 0.000 | 0.000 | |
139 | A | 6936 | ASN | 0 | 0.028 | 11.928 | 1.312 | 1.312 | 0.000 | 0.000 | 0.000 | 0.000 | |
140 | A | 6937 | VAL | 0 | 0.010 | 15.250 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 | |
141 | A | 6938 | THR | 0 | -0.061 | 18.070 | 0.950 | 0.950 | 0.000 | 0.000 | 0.000 | 0.000 | |
142 | A | 6939 | LYS | 1 | 0.886 | 16.338 | 16.606 | 16.606 | 0.000 | 0.000 | 0.000 | 0.000 | |
143 | A | 6940 | GLU | -1 | -0.878 | 19.176 | -13.419 | -13.419 | 0.000 | 0.000 | 0.000 | 0.000 | |
144 | A | 6941 | ASN | 0 | -0.025 | 15.735 | -1.635 | -1.635 | 0.000 | 0.000 | 0.000 | 0.000 | |
145 | A | 6942 | ASP | -1 | -0.819 | 15.959 | -14.894 | -14.894 | 0.000 | 0.000 | 0.000 | 0.000 | |
146 | A | 6943 | SER | 0 | -0.023 | 14.354 | -1.484 | -1.484 | 0.000 | 0.000 | 0.000 | 0.000 | |
147 | A | 6944 | LYS | 1 | 0.807 | 9.315 | 21.692 | 21.692 | 0.000 | 0.000 | 0.000 | 0.000 | |
148 | A | 6945 | GLU | -1 | -0.806 | 9.261 | -18.230 | -18.230 | 0.000 | 0.000 | 0.000 | 0.000 | |
149 | A | 6946 | GLY | 0 | -0.001 | 5.241 | -1.802 | -1.802 | 0.000 | 0.000 | 0.000 | 0.000 | |
150 | A | 6947 | PHE | 0 | 0.035 | 2.712 | -2.592 | 0.711 | 1.187 | -1.097 | -3.393 | 0.012 | |
151 | A | 6948 | PHE | 0 | -0.016 | 4.731 | 0.041 | 0.195 | 0.000 | -0.033 | -0.121 | 0.000 | |
152 | A | 6949 | THR | 0 | 0.020 | 8.198 | 0.765 | 0.765 | 0.000 | 0.000 | 0.000 | 0.000 | |
153 | A | 6950 | TYR | 0 | -0.005 | 6.356 | 0.832 | 0.832 | 0.000 | 0.000 | 0.000 | 0.000 | |
154 | A | 6951 | ILE | 0 | 0.036 | 7.622 | 1.035 | 1.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
155 | A | 6952 | CYS | 0 | -0.030 | 10.027 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 | |
156 | A | 6953 | GLY | 0 | 0.061 | 12.062 | 0.995 | 0.995 | 0.000 | 0.000 | 0.000 | 0.000 | |
157 | A | 6954 | PHE | 0 | -0.019 | 10.815 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 | |
158 | A | 6955 | ILE | 0 | -0.002 | 12.915 | 0.738 | 0.738 | 0.000 | 0.000 | 0.000 | 0.000 | |
159 | A | 6956 | GLN | 0 | -0.029 | 15.408 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 | |
160 | A | 6957 | GLN | 0 | -0.005 | 15.202 | 0.958 | 0.958 | 0.000 | 0.000 | 0.000 | 0.000 | |
161 | A | 6958 | LYS | 1 | 0.855 | 14.198 | 15.776 | 15.776 | 0.000 | 0.000 | 0.000 | 0.000 | |
162 | A | 6959 | LEU | 0 | 0.015 | 16.590 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 | |
163 | A | 6960 | ALA | 0 | -0.003 | 17.954 | 0.885 | 0.885 | 0.000 | 0.000 | 0.000 | 0.000 | |
164 | A | 6961 | LEU | 0 | 0.036 | 21.438 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 | |
165 | A | 6962 | GLY | 0 | 0.019 | 23.722 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 | |
166 | A | 6963 | GLY | 0 | 0.018 | 19.609 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 | |
167 | A | 6964 | SER | 0 | 0.010 | 16.824 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 | |
168 | A | 6965 | VAL | 0 | 0.011 | 13.612 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 | |
169 | A | 6966 | ALA | 0 | 0.006 | 10.396 | 1.348 | 1.348 | 0.000 | 0.000 | 0.000 | 0.000 | |
170 | A | 6967 | ILE | 0 | 0.005 | 9.367 | -3.462 | -3.462 | 0.000 | 0.000 | 0.000 | 0.000 | |
171 | A | 6968 | LYS | 1 | 0.795 | 2.492 | 71.348 | 72.044 | 0.165 | -0.151 | -0.711 | 0.001 | |
172 | A | 6969 | ILE | 0 | 0.012 | 7.723 | -1.021 | -1.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
173 | A | 6970 | THR | 0 | -0.029 | 7.379 | -1.481 | -1.481 | 0.000 | 0.000 | 0.000 | 0.000 | |
174 | A | 6971 | GLU | -1 | -0.685 | 10.236 | -17.058 | -17.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
175 | A | 6972 | HIS | 0 | -0.047 | 11.766 | 2.411 | 2.411 | 0.000 | 0.000 | 0.000 | 0.000 | |
176 | A | 6973 | SER | 0 | -0.060 | 7.741 | 0.999 | 0.999 | 0.000 | 0.000 | 0.000 | 0.000 | |
177 | A | 6974 | TRP | 0 | 0.002 | 10.123 | -0.790 | -0.790 | 0.000 | 0.000 | 0.000 | 0.000 | |
178 | A | 6975 | ASN | 0 | 0.046 | 11.296 | 1.063 | 1.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
179 | A | 6976 | ALA | 0 | 0.067 | 13.363 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
180 | A | 6977 | ASP | -1 | -0.763 | 15.101 | -14.719 | -14.719 | 0.000 | 0.000 | 0.000 | 0.000 | |
181 | A | 6978 | LEU | 0 | -0.006 | 12.307 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 | |
182 | A | 6979 | TYR | 0 | -0.020 | 15.475 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 | |
183 | A | 6980 | LYS | 1 | 0.947 | 18.646 | 13.816 | 13.816 | 0.000 | 0.000 | 0.000 | 0.000 | |
184 | A | 6981 | LEU | 0 | 0.004 | 16.157 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 | |
185 | A | 6982 | MET | 0 | 0.019 | 16.352 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 | |
186 | A | 6983 | GLY | 0 | -0.002 | 20.605 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 | |
187 | A | 6984 | HIS | 0 | -0.024 | 21.971 | 0.758 | 0.758 | 0.000 | 0.000 | 0.000 | 0.000 | |
188 | A | 6985 | PHE | 0 | -0.012 | 18.192 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
189 | A | 6986 | ALA | 0 | -0.011 | 23.446 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 | |
190 | A | 6987 | TRP | 0 | -0.018 | 19.632 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 | |
191 | A | 6988 | TRP | 0 | 0.041 | 18.314 | -0.998 | -0.998 | 0.000 | 0.000 | 0.000 | 0.000 | |
192 | A | 6989 | THR | 0 | -0.046 | 17.565 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 | |
193 | A | 6990 | ALA | 0 | 0.065 | 15.453 | -1.081 | -1.081 | 0.000 | 0.000 | 0.000 | 0.000 | |
194 | A | 6991 | PHE | 0 | -0.036 | 12.627 | 1.164 | 1.164 | 0.000 | 0.000 | 0.000 | 0.000 | |
195 | A | 6992 | VAL | 0 | 0.053 | 13.020 | -2.068 | -2.068 | 0.000 | 0.000 | 0.000 | 0.000 | |
196 | A | 6993 | THR | 0 | -0.018 | 10.157 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 | |
197 | A | 6994 | ASN | 0 | 0.056 | 13.369 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 | |
198 | A | 6995 | VAL | 0 | -0.010 | 11.365 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 | |
199 | A | 6996 | ASN | 0 | -0.060 | 8.025 | 1.236 | 1.236 | 0.000 | 0.000 | 0.000 | 0.000 | |
200 | A | 6997 | ALA | 0 | 0.058 | 11.740 | -0.821 | -0.821 | 0.000 | 0.000 | 0.000 | 0.000 | |
201 | A | 6998 | SER | 0 | -0.014 | 14.128 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
202 | A | 6999 | SER | 0 | 0.005 | 8.905 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 | |
203 | A | 7000 | SER | 0 | 0.037 | 11.977 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 | |
204 | A | 7001 | GLU | -1 | -0.769 | 5.688 | -43.657 | -43.657 | 0.000 | 0.000 | 0.000 | 0.000 | |
205 | A | 7002 | ALA | 0 | 0.009 | 9.667 | 2.676 | 2.676 | 0.000 | 0.000 | 0.000 | 0.000 | |
206 | A | 7003 | PHE | 0 | -0.015 | 6.006 | -2.718 | -2.718 | 0.000 | 0.000 | 0.000 | 0.000 | |
207 | A | 7004 | LEU | 0 | 0.009 | 11.154 | 2.816 | 2.816 | 0.000 | 0.000 | 0.000 | 0.000 | |
208 | A | 7005 | ILE | 0 | -0.026 | 13.452 | -1.016 | -1.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
209 | A | 7006 | GLY | 0 | 0.048 | 15.391 | 1.282 | 1.282 | 0.000 | 0.000 | 0.000 | 0.000 | |
210 | A | 7007 | CYS | 0 | -0.060 | 17.832 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 | |
211 | A | 7008 | ASN | 0 | -0.014 | 20.175 | 0.766 | 0.766 | 0.000 | 0.000 | 0.000 | 0.000 | |
212 | A | 7009 | TYR | 0 | -0.016 | 20.714 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 | |
213 | A | 7010 | LEU | 0 | 0.019 | 22.669 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 | |
214 | A | 7011 | GLY | 0 | -0.009 | 23.518 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 | |
215 | A | 7012 | LYS | 1 | 0.948 | 24.565 | 10.962 | 10.962 | 0.000 | 0.000 | 0.000 | 0.000 | |
216 | A | 7013 | PRO | 0 | -0.026 | 25.670 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 | |
217 | A | 7014 | ARG | 1 | 0.761 | 25.714 | 12.660 | 12.660 | 0.000 | 0.000 | 0.000 | 0.000 | |
218 | A | 7015 | GLU | -1 | -0.818 | 27.125 | -11.811 | -11.811 | 0.000 | 0.000 | 0.000 | 0.000 | |
219 | A | 7016 | GLN | 0 | 0.026 | 26.593 | -0.795 | -0.795 | 0.000 | 0.000 | 0.000 | 0.000 | |
220 | A | 7017 | ILE | 0 | -0.009 | 22.536 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 | |
221 | A | 7018 | ASP | -1 | -0.849 | 23.394 | -13.068 | -13.068 | 0.000 | 0.000 | 0.000 | 0.000 | |
222 | A | 7019 | GLY | 0 | 0.026 | 19.668 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 | |
223 | A | 7020 | TYR | 0 | 0.019 | 18.120 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 | |
224 | A | 7021 | VAL | 0 | -0.051 | 21.293 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 | |
225 | A | 7022 | MET | 0 | -0.049 | 20.519 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
226 | A | 7023 | HIS | 0 | 0.051 | 14.341 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
227 | A | 7024 | ALA | 0 | 0.034 | 19.171 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 | |
228 | A | 7025 | ASN | 0 | -0.034 | 21.876 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 | |
229 | A | 7026 | TYR | 0 | -0.040 | 13.191 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 | |
230 | A | 7027 | ILE | 0 | 0.040 | 15.937 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 | |
231 | A | 7028 | PHE | 0 | 0.046 | 19.340 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 | |
232 | A | 7029 | TRP | 0 | -0.054 | 17.108 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 | |
233 | A | 7030 | ARG | 1 | 0.799 | 13.483 | 19.897 | 19.897 | 0.000 | 0.000 | 0.000 | 0.000 | |
234 | A | 7031 | ASN | 0 | 0.057 | 19.520 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 | |
235 | A | 7032 | THR | 0 | -0.045 | 21.990 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 | |
236 | A | 7033 | ASN | 0 | -0.079 | 22.316 | 0.806 | 0.806 | 0.000 | 0.000 | 0.000 | 0.000 | |
237 | A | 7034 | PRO | 0 | 0.028 | 21.400 | -0.815 | -0.815 | 0.000 | 0.000 | 0.000 | 0.000 | |
238 | A | 7035 | ILE | 0 | -0.062 | 17.527 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 | |
239 | A | 7036 | GLN | 0 | 0.049 | 19.499 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 | |
240 | A | 7037 | LEU | 0 | 0.004 | 15.031 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 | |
241 | A | 7038 | SER | 0 | -0.055 | 17.651 | 0.901 | 0.901 | 0.000 | 0.000 | 0.000 | 0.000 | |
242 | A | 7039 | SER | 0 | 0.012 | 16.384 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 | |
243 | A | 7040 | TYR | 0 | -0.006 | 17.567 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 | |
244 | A | 7041 | SER | 0 | 0.007 | 16.448 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 | |
245 | A | 7042 | LEU | 0 | 0.006 | 13.154 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
246 | A | 7043 | PHE | 0 | -0.022 | 16.499 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 | |
247 | A | 7044 | ASP | -1 | -0.788 | 19.541 | -10.732 | -10.732 | 0.000 | 0.000 | 0.000 | 0.000 | |
248 | A | 7045 | MET | 0 | -0.002 | 14.092 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 | |
249 | A | 7046 | SER | 0 | -0.013 | 19.097 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
250 | A | 7047 | LYS | 1 | 0.881 | 21.479 | 10.649 | 10.649 | 0.000 | 0.000 | 0.000 | 0.000 | |
251 | A | 7048 | PHE | 0 | 0.027 | 11.874 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 | |
252 | A | 7049 | PRO | 0 | 0.004 | 17.296 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 | |
253 | A | 7050 | LEU | 0 | -0.019 | 16.131 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 | |
254 | A | 7051 | LYS | 1 | 0.960 | 18.598 | 11.409 | 11.409 | 0.000 | 0.000 | 0.000 | 0.000 | |
255 | A | 7052 | LEU | 0 | 0.037 | 22.022 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 | |
256 | A | 7053 | ARG | 1 | 0.808 | 20.726 | 13.375 | 13.375 | 0.000 | 0.000 | 0.000 | 0.000 | |
257 | A | 7054 | GLY | 0 | 0.037 | 24.947 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 | |
258 | A | 7055 | THR | 0 | -0.050 | 24.617 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 | |
259 | A | 7056 | ALA | 0 | 0.070 | 26.546 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 | |
260 | A | 7057 | VAL | 0 | 0.020 | 25.343 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 | |
261 | A | 7058 | MET | 0 | -0.037 | 28.128 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 | |
262 | A | 7059 | SER | 0 | 0.043 | 28.780 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 | |
263 | A | 7060 | LEU | 0 | -0.033 | 29.360 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 | |
264 | A | 7061 | LYS | 1 | 0.941 | 29.575 | 8.088 | 8.088 | 0.000 | 0.000 | 0.000 | 0.000 | |
265 | A | 7062 | GLU | -1 | -0.883 | 29.092 | -9.806 | -9.806 | 0.000 | 0.000 | 0.000 | 0.000 | |
266 | A | 7063 | GLY | 0 | 0.065 | 31.008 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 | |
267 | A | 7064 | GLN | 0 | -0.048 | 33.902 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
268 | A | 7065 | ILE | 0 | -0.023 | 29.934 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 | |
269 | A | 7066 | ASN | 0 | 0.080 | 33.477 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 | |
270 | A | 7067 | ASP | -1 | -0.785 | 35.029 | -9.027 | -9.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
271 | A | 7068 | MET | 0 | -0.054 | 35.464 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 | |
272 | A | 7069 | ILE | 0 | 0.034 | 32.071 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 | |
273 | A | 7070 | LEU | 0 | 0.042 | 30.151 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 | |
274 | A | 7071 | SER | 0 | -0.063 | 30.716 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 | |
275 | A | 7072 | LEU | 0 | -0.057 | 31.147 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 | |
276 | A | 7073 | LEU | 0 | -0.007 | 26.573 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 | |
277 | A | 7074 | SER | 0 | -0.004 | 26.301 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 | |
278 | A | 7075 | LYS | 1 | 0.883 | 27.038 | 9.446 | 9.446 | 0.000 | 0.000 | 0.000 | 0.000 | |
279 | A | 7076 | GLY | 0 | 0.028 | 24.848 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
280 | A | 7077 | ARG | 1 | 0.859 | 25.477 | 9.814 | 9.814 | 0.000 | 0.000 | 0.000 | 0.000 | |
281 | A | 7078 | LEU | 0 | -0.018 | 26.921 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 | |
282 | A | 7079 | ILE | 0 | 0.005 | 21.722 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 | |
283 | A | 7080 | ILE | 0 | -0.006 | 25.651 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 | |
284 | A | 7081 | ARG | 1 | 0.784 | 21.491 | 12.868 | 12.868 | 0.000 | 0.000 | 0.000 | 0.000 | |
285 | A | 7082 | GLU | -1 | -0.765 | 21.722 | -12.553 | -12.553 | 0.000 | 0.000 | 0.000 | 0.000 | |
286 | A | 7083 | ASN | 0 | 0.032 | 24.291 | -0.885 | -0.885 | 0.000 | 0.000 | 0.000 | 0.000 | |
287 | A | 7084 | ASN | 0 | 0.003 | 24.104 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 | |
288 | A | 7085 | ARG | 1 | 0.975 | 22.874 | 10.938 | 10.938 | 0.000 | 0.000 | 0.000 | 0.000 | |
289 | A | 7086 | VAL | 0 | 0.000 | 17.035 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
290 | A | 7087 | VAL | 0 | -0.042 | 17.809 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 | |
291 | A | 7088 | ILE | 0 | 0.006 | 11.809 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 | |
292 | A | 7089 | SER | 0 | 0.029 | 12.598 | 0.809 | 0.809 | 0.000 | 0.000 | 0.000 | 0.000 | |
293 | A | 7090 | SER | 0 | -0.011 | 8.182 | -0.869 | -0.869 | 0.000 | 0.000 | 0.000 | 0.000 | |
294 | A | 7091 | ASP | -1 | -0.843 | 10.429 | -15.223 | -15.223 | 0.000 | 0.000 | 0.000 | 0.000 | |
295 | A | 7092 | VAL | 0 | 0.008 | 10.670 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 | |
296 | A | 7093 | LEU | 0 | -0.035 | 12.647 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 | |
297 | A | 7094 | VAL | 0 | -0.013 | 14.325 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 | |
298 | A | 7095 | ASN | 0 | -0.060 | 15.282 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 | |
299 | A | 7096 | ASN | -1 | -0.915 | 19.268 | -12.242 | -12.242 | 0.000 | 0.000 | 0.000 | 0.000 | |
300 | B | 4271 | ALA | 0 | 0.033 | 36.404 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
301 | B | 4272 | PHE | 0 | -0.021 | 30.571 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
302 | B | 4273 | ALA | 0 | 0.025 | 31.417 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 | |
303 | B | 4274 | VAL | 0 | -0.005 | 26.376 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 | |
304 | B | 4275 | ASP | -1 | -0.818 | 29.176 | -9.304 | -9.304 | 0.000 | 0.000 | 0.000 | 0.000 | |
305 | B | 4276 | ALA | 0 | 0.033 | 24.361 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 | |
306 | B | 4277 | ALA | 0 | -0.011 | 26.004 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 | |
307 | B | 4278 | LYS | 1 | 0.842 | 27.008 | 8.292 | 8.292 | 0.000 | 0.000 | 0.000 | 0.000 | |
308 | B | 4279 | ALA | 0 | 0.029 | 27.112 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 | |
309 | B | 4280 | TYR | 0 | 0.022 | 20.853 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 | |
310 | B | 4281 | LYS | 1 | 0.928 | 25.639 | 9.191 | 9.191 | 0.000 | 0.000 | 0.000 | 0.000 | |
311 | B | 4282 | ASP | -1 | -0.794 | 28.302 | -8.317 | -8.317 | 0.000 | 0.000 | 0.000 | 0.000 | |
312 | B | 4283 | TYR | 0 | -0.071 | 21.920 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 | |
313 | B | 4284 | LEU | 0 | -0.047 | 23.145 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 | |
314 | B | 4285 | ALA | 0 | -0.024 | 27.019 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 | |
315 | B | 4286 | SER | 0 | -0.083 | 29.741 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 | |
316 | B | 4287 | GLY | 0 | 0.022 | 28.877 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
317 | B | 4288 | GLY | 0 | -0.001 | 25.543 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 | |
318 | B | 4289 | GLN | 0 | -0.018 | 20.906 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 | |
319 | B | 4290 | PRO | 0 | 0.030 | 19.679 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 | |
320 | B | 4291 | ILE | 0 | 0.003 | 15.205 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 | |
321 | B | 4292 | THR | 0 | 0.032 | 13.908 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 | |
322 | B | 4293 | ASN | 0 | 0.020 | 9.009 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 | |
323 | B | 4294 | CYS | 0 | -0.017 | 9.731 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 | |
324 | B | 4295 | VAL | 0 | 0.009 | 7.206 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 | |
325 | B | 4296 | LYS | 1 | 0.777 | 9.790 | 12.226 | 12.226 | 0.000 | 0.000 | 0.000 | 0.000 | |
326 | B | 4297 | MET | 0 | -0.012 | 9.041 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 | |
327 | B | 4298 | LEU | 0 | 0.008 | 11.966 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 | |
328 | B | 4299 | CYS | 0 | -0.010 | 14.301 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 | |
329 | B | 4300 | THR | 0 | -0.015 | 17.478 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
330 | B | 4301 | HIS | 1 | 0.830 | 18.353 | 11.264 | 11.264 | 0.000 | 0.000 | 0.000 | 0.000 | |
331 | B | 4302 | THR | 0 | -0.014 | 22.436 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 | |
332 | B | 4303 | GLY | 0 | -0.023 | 23.528 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 | |
333 | B | 4304 | THR | 0 | -0.047 | 24.492 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 | |
334 | B | 4305 | GLY | 0 | 0.000 | 24.766 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 | |
335 | B | 4306 | GLN | 0 | -0.022 | 24.925 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 | |
336 | B | 4307 | ALA | 0 | -0.002 | 23.411 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 | |
337 | B | 4308 | ILE | 0 | -0.001 | 19.820 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 | |
338 | B | 4309 | THR | 0 | -0.008 | 19.775 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 | |
339 | B | 4310 | VAL | 0 | 0.010 | 18.774 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 | |
340 | B | 4311 | THR | 0 | 0.049 | 16.760 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 | |
341 | B | 4312 | PRO | 0 | -0.026 | 14.671 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 | |
342 | B | 4313 | GLU | -1 | -0.801 | 17.553 | -10.079 | -10.079 | 0.000 | 0.000 | 0.000 | 0.000 | |
343 | B | 4314 | ALA | 0 | 0.016 | 19.975 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 | |
344 | B | 4315 | ASN | 0 | 0.076 | 21.629 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 | |
345 | B | 4316 | MET | 0 | 0.011 | 23.829 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 | |
346 | B | 4317 | ASP | -1 | -0.948 | 25.746 | -8.578 | -8.578 | 0.000 | 0.000 | 0.000 | 0.000 | |
347 | B | 4318 | GLN | 0 | -0.040 | 22.120 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 | |
348 | B | 4319 | GLU | -1 | -0.761 | 17.650 | -11.694 | -11.694 | 0.000 | 0.000 | 0.000 | 0.000 | |
349 | B | 4320 | SER | 0 | 0.005 | 16.078 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 | |
350 | B | 4321 | PHE | 0 | -0.012 | 13.339 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 | |
351 | B | 4322 | GLY | 0 | 0.034 | 10.924 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
352 | B | 4323 | GLY | 0 | 0.044 | 11.972 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 | |
353 | B | 4324 | ALA | 0 | 0.012 | 11.687 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 | |
354 | B | 4325 | SER | 0 | -0.065 | 10.214 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 | |
355 | B | 4326 | CYS | 0 | -0.006 | 12.303 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 | |
356 | B | 4327 | CYS | 0 | -0.008 | 15.782 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 | |
357 | B | 4328 | LEU | 0 | 0.056 | 17.177 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 | |
358 | B | 4329 | TYR | 0 | 0.083 | 19.234 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 | |
359 | B | 4330 | CYS | 0 | -0.004 | 14.931 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 | |
360 | B | 4331 | ARG | 1 | 0.774 | 12.321 | 15.467 | 15.467 | 0.000 | 0.000 | 0.000 | 0.000 | |
361 | B | 4332 | CYS | 0 | -0.044 | 15.424 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 | |
362 | B | 4333 | HIS | 0 | -0.041 | 12.660 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 | |
363 | B | 4334 | ILE | 0 | -0.030 | 17.554 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 | |
364 | B | 4335 | ASP | -1 | -0.896 | 21.135 | -12.208 | -12.208 | 0.000 | 0.000 | 0.000 | 0.000 | |
365 | B | 4336 | HIS | 0 | -0.034 | 19.067 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 | |
366 | B | 4337 | PRO | 0 | -0.013 | 24.249 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 | |
367 | B | 4338 | ASN | 0 | -0.033 | 25.569 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 | |
368 | B | 4339 | PRO | 0 | 0.047 | 28.679 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 | |
369 | B | 4340 | LYS | 1 | 0.897 | 27.804 | 9.137 | 9.137 | 0.000 | 0.000 | 0.000 | 0.000 | |
370 | B | 4341 | GLY | 0 | 0.060 | 25.149 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 | |
371 | B | 4342 | PHE | 0 | -0.046 | 22.887 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 | |
372 | B | 4343 | CYS | 0 | -0.032 | 19.083 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
373 | B | 4344 | ASP | -1 | -0.838 | 21.083 | -10.771 | -10.771 | 0.000 | 0.000 | 0.000 | 0.000 | |
374 | B | 4345 | LEU | 0 | -0.009 | 17.320 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
375 | B | 4346 | LYS | 1 | 0.857 | 13.427 | 18.251 | 18.251 | 0.000 | 0.000 | 0.000 | 0.000 | |
376 | B | 4347 | GLY | 0 | -0.021 | 14.077 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 | |
377 | B | 4348 | LYS | 1 | 0.899 | 15.000 | 12.456 | 12.456 | 0.000 | 0.000 | 0.000 | 0.000 | |
378 | B | 4349 | TYR | 0 | -0.006 | 11.233 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 | |
379 | B | 4350 | VAL | 0 | 0.015 | 16.233 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 | |
380 | B | 4351 | GLN | 0 | 0.014 | 17.827 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 | |
381 | B | 4352 | ILE | 0 | -0.036 | 18.819 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 | |
382 | B | 4353 | PRO | 0 | 0.064 | 21.421 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 | |
383 | B | 4354 | THR | 0 | 0.029 | 22.161 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 | |
384 | B | 4355 | THR | 0 | -0.025 | 23.306 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 | |
385 | B | 4356 | CYS | 0 | -0.011 | 23.931 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 | |
386 | B | 4357 | ALA | 0 | -0.011 | 18.927 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 | |
387 | B | 4358 | ASN | 0 | -0.031 | 18.423 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 | |
388 | B | 4359 | ASP | -1 | -0.761 | 19.338 | -11.236 | -11.236 | 0.000 | 0.000 | 0.000 | 0.000 | |
389 | B | 4360 | PRO | 0 | 0.025 | 16.098 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 | |
390 | B | 4361 | VAL | 0 | 0.007 | 16.774 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 | |
391 | B | 4362 | GLY | 0 | -0.005 | 19.359 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 | |
392 | B | 4363 | PHE | 0 | -0.036 | 22.190 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 | |
393 | B | 4364 | THR | 0 | -0.007 | 19.745 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 | |
394 | B | 4365 | LEU | 0 | -0.015 | 22.880 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 | |
395 | B | 4366 | LYS | 1 | 0.838 | 24.863 | 9.566 | 9.566 | 0.000 | 0.000 | 0.000 | 0.000 | |
396 | B | 4367 | ASN | 0 | -0.043 | 26.345 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 | |
397 | B | 4368 | THR | 0 | 0.031 | 27.559 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 | |
398 | B | 4369 | VAL | 0 | -0.006 | 25.437 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 | |
399 | B | 4370 | CYS | -1 | -0.888 | 28.739 | -7.584 | -7.584 | 0.000 | 0.000 | 0.000 | 0.000 | |
400 | B | 4371 | THR | 0 | -0.002 | 31.009 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 | |
401 | B | 4372 | VAL | 0 | -0.005 | 32.682 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
402 | B | 4373 | CYS | 0 | -0.007 | 32.736 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 | |
403 | B | 4374 | GLY | 0 | 0.063 | 28.763 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 | |
404 | B | 4375 | MET | 0 | -0.002 | 27.362 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 | |
405 | B | 4376 | TRP | 0 | 0.019 | 22.419 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 | |
406 | B | 4377 | LYS | 1 | 0.940 | 28.593 | 7.861 | 7.861 | 0.000 | 0.000 | 0.000 | 0.000 | |
407 | B | 4378 | GLY | 0 | 0.038 | 31.615 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 | |
408 | B | 4379 | TYR | 0 | -0.049 | 28.389 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
409 | B | 4380 | GLY | 0 | 0.038 | 29.084 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 | |
410 | B | 4381 | CYS | 0 | -0.084 | 31.294 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 | |
411 | B | 4382 | SER | 0 | 0.041 | 33.440 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
412 | B | 4383 | CYS | 0 | -0.044 | 36.000 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 | |
413 | B | 4384 | ASP | -1 | -0.949 | 38.584 | -6.826 | -6.826 | 0.000 | 0.000 | 0.000 | 0.000 | |
414 | B | 4385 | GLN | 0 | -0.033 | 39.745 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 | |
416 | A | 7201 | HOH | 0 | 0.008 | 23.026 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 | |
417 | A | 7202 | HOH | 0 | 0.001 | 2.337 | -2.108 | -1.515 | 1.219 | -0.753 | -1.058 | -0.012 | |
418 | A | 7203 | HOH | 0 | -0.017 | 6.490 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 | |
419 | A | 7204 | HOH | 0 | 0.025 | 19.393 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 | |
420 | A | 7205 | HOH | 0 | -0.056 | 1.730 | -7.276 | -13.365 | 14.795 | -5.573 | -3.132 | 0.052 | |
421 | A | 7206 | HOH | 0 | -0.007 | 22.488 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 | |
422 | A | 7207 | HOH | 0 | 0.002 | 26.797 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
423 | A | 7208 | HOH | 0 | -0.016 | 23.544 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
424 | A | 7209 | HOH | 0 | -0.028 | 16.937 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 | |
425 | A | 7210 | HOH | 0 | -0.052 | 10.565 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 | |
426 | A | 7211 | HOH | 0 | -0.045 | 2.931 | 1.983 | 3.679 | 0.377 | -1.017 | -1.056 | -0.007 | |
427 | A | 7212 | HOH | 0 | 0.008 | 21.793 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 | |
428 | A | 7213 | HOH | 0 | 0.006 | 13.163 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 | |
429 | A | 7214 | HOH | 0 | -0.020 | 24.262 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 | |
430 | A | 7215 | HOH | 0 | -0.021 | 22.642 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 | |
431 | A | 7216 | HOH | 0 | -0.035 | 18.001 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 | |
432 | A | 7217 | HOH | 0 | -0.009 | 20.156 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 | |
433 | A | 7218 | HOH | 0 | -0.006 | 9.502 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
434 | A | 7219 | HOH | 0 | -0.005 | 19.220 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 | |
435 | A | 7220 | HOH | 0 | -0.020 | 21.208 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 | |
436 | A | 7221 | HOH | 0 | -0.008 | 12.616 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 | |
437 | A | 7222 | HOH | 0 | -0.003 | 19.471 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
438 | A | 7223 | HOH | 0 | -0.006 | 9.019 | 0.775 | 0.775 | 0.000 | 0.000 | 0.000 | 0.000 | |
439 | A | 7224 | HOH | 0 | -0.015 | 5.915 | 1.210 | 1.210 | 0.000 | 0.000 | 0.000 | 0.000 | |
440 | A | 7225 | HOH | 0 | 0.013 | 5.913 | -1.744 | -1.744 | 0.000 | 0.000 | 0.000 | 0.000 | |
441 | A | 7226 | HOH | 0 | 0.005 | 17.568 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 | |
442 | A | 7227 | HOH | 0 | -0.044 | 8.900 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 | |
443 | A | 7228 | HOH | 0 | -0.040 | 20.131 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
444 | A | 7229 | HOH | 0 | -0.010 | 27.124 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 | |
445 | A | 7230 | HOH | 0 | 0.058 | 22.120 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 | |
446 | A | 7231 | HOH | 0 | -0.038 | 8.316 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 | |
447 | A | 7232 | HOH | 0 | -0.041 | 13.131 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
448 | A | 7233 | HOH | 0 | 0.018 | 18.900 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 | |
449 | A | 7234 | HOH | 0 | 0.000 | 20.444 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
450 | A | 7235 | HOH | 0 | -0.059 | 16.533 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 | |
451 | A | 7236 | HOH | 0 | -0.024 | 23.463 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 | |
452 | A | 7237 | HOH | 0 | -0.013 | 23.613 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 | |
453 | A | 7238 | HOH | 0 | -0.038 | 16.580 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 | |
454 | A | 7239 | HOH | 0 | 0.025 | 13.482 | -0.774 | -0.774 | 0.000 | 0.000 | 0.000 | 0.000 | |
455 | A | 7240 | HOH | 0 | -0.025 | 18.858 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 | |
456 | A | 7241 | HOH | 0 | -0.040 | 27.965 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 | |
457 | A | 7242 | HOH | 0 | -0.005 | 22.999 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 | |
458 | A | 7243 | HOH | 0 | -0.012 | 1.968 | 0.544 | -0.583 | 5.025 | -1.918 | -1.980 | 0.016 | |
459 | A | 7244 | HOH | 0 | -0.026 | 20.363 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 | |
460 | A | 7245 | HOH | 0 | -0.016 | 19.158 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 | |
461 | A | 7246 | HOH | 0 | 0.002 | 15.176 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 | |
462 | A | 7247 | HOH | 0 | -0.008 | 19.604 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 | |
463 | A | 7248 | HOH | 0 | -0.008 | 2.493 | -3.791 | -2.545 | 1.266 | -1.226 | -1.286 | 0.007 | |
464 | A | 7249 | HOH | 0 | 0.009 | 12.743 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 | |
465 | A | 7250 | HOH | 0 | -0.042 | 21.888 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
466 | A | 7251 | HOH | 0 | 0.010 | 17.156 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 | |
467 | A | 7252 | HOH | 0 | -0.026 | 14.467 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 | |
468 | A | 7253 | HOH | 0 | -0.042 | 17.999 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 | |
469 | A | 7254 | HOH | 0 | -0.020 | 19.119 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 | |
470 | A | 7255 | HOH | 0 | 0.011 | 7.295 | -0.612 | -0.612 | 0.000 | 0.000 | 0.000 | 0.000 | |
471 | A | 7256 | HOH | 0 | 0.007 | 22.009 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
472 | A | 7257 | HOH | 0 | 0.005 | 22.567 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
473 | A | 7258 | HOH | 0 | -0.015 | 14.673 | -0.689 | -0.689 | 0.000 | 0.000 | 0.000 | 0.000 | |
474 | A | 7259 | HOH | 0 | -0.022 | 5.679 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 | |
475 | A | 7260 | HOH | 0 | -0.041 | 23.304 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 | |
476 | A | 7261 | HOH | 0 | -0.033 | 24.084 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
477 | A | 7262 | HOH | 0 | -0.024 | 18.101 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 | |
478 | A | 7263 | HOH | 0 | 0.033 | 30.761 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 | |
479 | A | 7264 | HOH | 0 | 0.031 | 20.986 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
480 | A | 7265 | HOH | 0 | -0.019 | 7.212 | -0.795 | -0.795 | 0.000 | 0.000 | 0.000 | 0.000 | |
481 | A | 7266 | HOH | 0 | 0.002 | 20.523 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 | |
482 | A | 7267 | HOH | 0 | -0.056 | 1.943 | 1.311 | 2.238 | 1.456 | -1.283 | -1.100 | -0.012 | |
483 | A | 7268 | HOH | 0 | -0.056 | 17.370 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 | |
484 | A | 7269 | HOH | 0 | -0.003 | 17.648 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 | |
485 | A | 7270 | HOH | 0 | -0.006 | 19.221 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 | |
486 | A | 7271 | HOH | 0 | 0.030 | 9.124 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
487 | A | 7272 | HOH | 0 | -0.033 | 25.425 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 | |
488 | A | 7273 | HOH | 0 | -0.043 | 12.087 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 | |
489 | A | 7274 | HOH | 0 | -0.014 | 10.313 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
490 | A | 7275 | HOH | 0 | 0.001 | 24.405 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
491 | A | 7276 | HOH | 0 | 0.011 | 6.496 | -2.163 | -2.163 | 0.000 | 0.000 | 0.000 | 0.000 | |
492 | A | 7277 | HOH | 0 | -0.001 | 17.180 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 | |
493 | A | 7278 | HOH | 0 | 0.027 | 21.324 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 | |
494 | A | 7279 | HOH | 0 | 0.014 | 31.074 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 | |
495 | A | 7280 | HOH | 0 | -0.016 | 17.852 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 | |
496 | A | 7281 | HOH | 0 | 0.019 | 23.423 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 | |
497 | A | 7282 | HOH | 0 | -0.005 | 22.002 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 | |
498 | A | 7283 | HOH | 0 | -0.021 | 11.149 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 | |
499 | A | 7284 | HOH | 0 | 0.016 | 18.974 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 | |
500 | A | 7285 | HOH | 0 | -0.003 | 20.281 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 | |
501 | A | 7286 | HOH | 0 | 0.004 | 23.773 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 | |
502 | A | 7287 | HOH | 0 | 0.008 | 11.169 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 | |
503 | A | 7288 | HOH | 0 | 0.023 | 4.452 | 0.689 | 0.730 | 0.000 | -0.012 | -0.029 | 0.000 | |
504 | A | 7289 | HOH | 0 | 0.025 | 19.516 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
505 | A | 7290 | HOH | 0 | -0.041 | 20.501 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
506 | A | 7291 | HOH | 0 | 0.020 | 28.235 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 | |
507 | A | 7292 | HOH | 0 | 0.019 | 10.828 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 | |
508 | A | 7293 | HOH | 0 | 0.007 | 17.581 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 | |
509 | A | 7294 | HOH | 0 | 0.005 | 25.819 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 | |
510 | A | 7295 | HOH | 0 | -0.009 | 19.503 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
511 | A | 7296 | HOH | 0 | 0.012 | 13.210 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
512 | A | 7297 | HOH | 0 | -0.013 | 20.793 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 | |
513 | A | 7298 | HOH | 0 | 0.047 | 6.643 | 1.858 | 1.858 | 0.000 | 0.000 | 0.000 | 0.000 | |
514 | A | 7299 | HOH | 0 | -0.028 | 27.928 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
515 | A | 7300 | HOH | 0 | -0.015 | 19.550 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 | |
516 | A | 7301 | HOH | 0 | -0.037 | 15.113 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 | |
517 | A | 7302 | HOH | 0 | 0.025 | 25.620 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
518 | A | 7303 | HOH | 0 | 0.033 | 8.625 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 | |
519 | A | 7304 | HOH | 0 | -0.035 | 14.663 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 | |
520 | A | 7305 | HOH | 0 | -0.012 | 10.658 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 | |
521 | A | 7306 | HOH | 0 | 0.008 | 4.585 | -2.245 | -2.193 | 0.000 | -0.002 | -0.050 | 0.000 | |
522 | A | 7307 | HOH | 0 | -0.028 | 18.411 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 | |
523 | A | 7308 | HOH | 0 | 0.017 | 13.250 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 | |
524 | A | 7309 | HOH | 0 | -0.030 | 24.150 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
525 | A | 7310 | HOH | 0 | -0.003 | 11.339 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
526 | A | 7311 | HOH | 0 | 0.025 | 23.881 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 | |
527 | A | 7312 | HOH | 0 | 0.007 | 25.032 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
528 | A | 7313 | HOH | 0 | -0.004 | 19.094 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 | |
529 | A | 7314 | HOH | 0 | -0.023 | 16.764 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 | |
530 | A | 7315 | HOH | 0 | 0.012 | 23.622 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 | |
531 | A | 7316 | HOH | 0 | -0.012 | 5.059 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 | |
532 | A | 7317 | HOH | 0 | 0.019 | 22.906 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
533 | A | 7318 | HOH | 0 | 0.009 | 6.639 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 | |
534 | B | 4501 | HOH | 0 | -0.068 | 25.966 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 | |
535 | B | 4502 | HOH | 0 | -0.036 | 16.386 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
536 | B | 4503 | HOH | 0 | -0.027 | 30.278 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
537 | B | 4504 | HOH | 0 | -0.021 | 17.748 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
538 | B | 4505 | HOH | 0 | 0.029 | 8.805 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 | |
539 | B | 4506 | HOH | 0 | -0.004 | 20.470 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
540 | B | 4507 | HOH | 0 | -0.012 | 16.180 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 | |
541 | B | 4508 | HOH | 0 | 0.024 | 10.699 | 0.861 | 0.861 | 0.000 | 0.000 | 0.000 | 0.000 | |
542 | B | 4509 | HOH | 0 | -0.023 | 15.795 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 | |
543 | B | 4510 | HOH | 0 | -0.004 | 12.723 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 | |
544 | B | 4511 | HOH | 0 | 0.042 | 11.570 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 | |
545 | B | 4512 | HOH | 0 | 0.003 | 26.582 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
546 | B | 4513 | HOH | 0 | -0.032 | 20.913 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 | |
547 | B | 4514 | HOH | 0 | -0.018 | 25.488 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 | |
548 | B | 4515 | HOH | 0 | -0.046 | 17.462 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 | |
549 | B | 4516 | HOH | 0 | 0.012 | 13.666 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 | |
550 | B | 4517 | HOH | 0 | -0.007 | 19.446 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 | |
551 | B | 4518 | HOH | 0 | -0.022 | 37.106 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
552 | B | 4519 | HOH | 0 | -0.014 | 24.782 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
553 | B | 4520 | HOH | 0 | 0.028 | 22.031 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 | |
554 | B | 4521 | HOH | 0 | -0.011 | 29.074 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
555 | B | 4522 | HOH | 0 | 0.041 | 14.604 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 | |
556 | B | 4523 | HOH | 0 | -0.024 | 22.079 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 | |
557 | B | 4524 | HOH | 0 | 0.040 | 23.054 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |