FMODB ID: P8N6Y
Calculation Name: 3EN0-A-Xray33
Preferred Name:
Target Type:
Ligand Name: sulfate ion
ligand 3-letter code: SO4
PDB ID: 3EN0
Chain ID: A
UniProt ID: P73832
Base Structure: X-ray
Registration Date: 2018-09-07
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | Apo structure with with a 3 angstrom solvent shell. |
Procedure | Auto-FMO protocol ver. 1.20180227 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 430 |
LigandCharge | SO4=-2 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4218273.60288 |
---|---|
FMO2-HF: Nuclear repulsion | 4102816.09928 |
FMO2-HF: Total energy | -115457.5036 |
FMO2-MP2: Total energy | -115785.532903 |
3D Structure
Ligand structure
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. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)
Summations of interaction energy for
fragment #1(A:3:ACE)
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. |
0.38 | 2.524 | 0.124 | -1.026 | -1.242 | -0.004 |
Interaction energy analysis for fragmet #1(A:3:ACE)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 5 | SER | 0 | 0.077 | 0.040 | 3.848 | 0.159 | 1.417 | -0.013 | -0.624 | -0.622 | -0.002 |
4 | A | 6 | GLN | 0 | -0.002 | 0.022 | 2.999 | -0.350 | 0.217 | 0.120 | -0.252 | -0.435 | -0.001 |
5 | A | 7 | PRO | 0 | 0.064 | 0.037 | 5.044 | -0.293 | -0.315 | -0.001 | -0.003 | 0.027 | 0.000 |
6 | A | 8 | ALA | 0 | 0.011 | 0.006 | 6.455 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ILE | 0 | 0.031 | 0.025 | 8.401 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | LEU | 0 | -0.044 | -0.028 | 9.387 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | ILE | 0 | 0.023 | 0.020 | 12.724 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | ILE | 0 | 0.010 | -0.007 | 15.588 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLY | 0 | 0.057 | 0.016 | 17.881 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | GLY | 0 | 0.033 | 0.019 | 21.137 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | ALA | 0 | -0.033 | -0.018 | 22.854 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | GLU | -1 | -0.646 | -0.789 | 18.942 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | ASP | -1 | -0.783 | -0.862 | 20.249 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | LYS | 1 | 0.813 | 0.896 | 20.704 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | VAL | 0 | -0.070 | -0.025 | 23.135 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | HIS | 0 | 0.001 | -0.007 | 23.113 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | GLY | 0 | 0.013 | 0.013 | 19.466 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | ARG | 1 | 0.843 | 0.920 | 18.121 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | GLU | -1 | -0.847 | -0.936 | 13.252 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ILE | 0 | -0.008 | 0.004 | 13.431 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | LEU | 0 | -0.012 | -0.014 | 13.449 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLN | 0 | 0.055 | 0.027 | 13.752 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | THR | 0 | -0.014 | -0.002 | 8.154 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | PHE | 0 | 0.002 | 0.002 | 9.602 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | TRP | 0 | -0.001 | -0.003 | 11.674 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | SER | 0 | 0.013 | 0.000 | 7.759 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | ARG | 1 | 0.690 | 0.824 | 3.794 | 0.506 | 0.804 | 0.019 | -0.123 | -0.194 | -0.001 |
30 | A | 32 | SER | 0 | 0.027 | 0.024 | 8.252 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | GLY | 0 | 0.039 | 0.041 | 10.634 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | GLY | 0 | 0.009 | 0.010 | 11.860 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | ASN | 0 | 0.033 | -0.003 | 13.454 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ASP | -1 | -0.958 | -0.963 | 14.606 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | ALA | 0 | -0.059 | -0.018 | 14.807 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ILE | 0 | 0.025 | 0.010 | 16.155 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | ILE | 0 | 0.024 | 0.014 | 15.730 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | GLY | 0 | 0.017 | 0.004 | 18.986 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ILE | 0 | -0.015 | -0.010 | 20.438 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ILE | 0 | 0.049 | 0.016 | 22.516 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | PRO | 0 | 0.002 | 0.012 | 24.675 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | SER | 0 | 0.017 | -0.016 | 27.203 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ALA | 0 | 0.002 | 0.021 | 27.156 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | SER | 0 | 0.031 | 0.040 | 29.122 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | ARG | 1 | 0.957 | 0.966 | 31.118 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | GLU | -1 | -0.950 | -0.976 | 33.195 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | PRO | 0 | -0.041 | -0.014 | 30.765 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | LEU | 0 | 0.052 | 0.022 | 30.325 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | LEU | 0 | 0.064 | 0.042 | 31.212 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ILE | 0 | -0.035 | -0.011 | 26.639 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | GLY | 0 | 0.031 | 0.000 | 26.571 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | GLU | -1 | -0.922 | -0.971 | 26.577 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | ARG | 1 | 0.918 | 0.968 | 25.783 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | TYR | 0 | -0.009 | -0.042 | 21.089 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | GLN | 0 | 0.046 | 0.035 | 22.673 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | THR | 0 | -0.052 | -0.021 | 24.020 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | ILE | 0 | -0.032 | -0.004 | 20.106 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | PHE | 0 | 0.034 | -0.002 | 16.787 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | SER | 0 | 0.007 | 0.004 | 20.353 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ASP | -1 | -0.886 | -0.924 | 23.081 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | MET | 0 | -0.104 | -0.041 | 17.105 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLY | 0 | 0.017 | 0.039 | 18.928 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | VAL | 0 | -0.065 | -0.027 | 17.534 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | LYS | 1 | 0.920 | 0.976 | 18.422 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | GLU | -1 | -0.914 | -0.946 | 20.758 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | LEU | 0 | -0.024 | 0.003 | 20.641 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | LYS | 1 | 0.941 | 0.979 | 23.218 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | VAL | 0 | -0.021 | -0.005 | 24.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | LEU | 0 | -0.037 | -0.015 | 23.516 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ASP | -1 | -0.758 | -0.862 | 27.334 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | ILE | 0 | -0.021 | 0.003 | 27.919 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ARG | 1 | 0.808 | 0.879 | 31.295 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ASP | -1 | -0.901 | -0.965 | 34.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ARG | 1 | 0.912 | 0.930 | 31.985 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | ALA | 0 | 0.003 | 0.019 | 33.926 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | GLN | 0 | 0.053 | 0.036 | 32.576 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | GLY | 0 | -0.003 | -0.001 | 30.248 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | ASP | -1 | -0.869 | -0.941 | 30.640 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ASP | -1 | -0.866 | -0.927 | 31.998 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | SER | 0 | 0.043 | 0.020 | 31.200 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | GLY | 0 | 0.006 | 0.021 | 30.562 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | TYR | 0 | 0.020 | -0.023 | 27.959 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | ARG | 1 | 0.917 | 0.964 | 26.443 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | LEU | 0 | 0.000 | 0.009 | 26.078 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | PHE | 0 | 0.029 | 0.018 | 21.853 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | VAL | 0 | 0.024 | 0.005 | 21.418 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | GLU | -1 | -0.804 | -0.868 | 21.110 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | GLN | 0 | -0.015 | 0.002 | 21.375 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | CYS | 0 | -0.095 | -0.015 | 18.986 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | THR | 0 | 0.028 | -0.019 | 13.895 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | GLY | 0 | 0.032 | 0.013 | 13.615 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ILE | 0 | -0.018 | -0.001 | 15.285 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | PHE | 0 | -0.004 | 0.000 | 16.839 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | MET | 0 | -0.036 | -0.013 | 18.820 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | THR | 0 | -0.004 | -0.015 | 21.376 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | GLY | 0 | 0.014 | 0.005 | 23.750 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | GLY | 0 | -0.009 | -0.027 | 25.898 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | ASP | -1 | -0.781 | -0.864 | 29.470 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | GLN | 0 | 0.050 | -0.008 | 27.137 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | LEU | 0 | -0.003 | 0.013 | 28.732 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | ARG | 1 | 0.884 | 0.956 | 31.872 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | LEU | 0 | -0.005 | -0.004 | 24.315 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | CYS | 0 | 0.005 | 0.012 | 27.800 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | GLY | 0 | 0.023 | 0.025 | 29.306 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | LEU | 0 | -0.113 | -0.047 | 30.902 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LEU | 0 | -0.006 | -0.008 | 26.185 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | ALA | 0 | 0.011 | 0.031 | 27.685 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ASP | -1 | -0.764 | -0.840 | 28.014 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | THR | 0 | -0.054 | -0.005 | 28.481 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | PRO | 0 | 0.026 | 0.007 | 28.219 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | LEU | 0 | -0.010 | 0.006 | 25.564 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | MET | 0 | 0.011 | 0.016 | 22.864 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | ASP | -1 | -0.797 | -0.888 | 23.300 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ARG | 1 | 0.784 | 0.874 | 21.700 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | ILE | 0 | 0.008 | 0.001 | 19.000 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ARG | 1 | 0.851 | 0.926 | 18.705 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | GLN | 0 | 0.011 | 0.021 | 18.663 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | ARG | 1 | 0.831 | 0.902 | 17.370 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | VAL | 0 | -0.021 | 0.000 | 13.718 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | HIS | 0 | 0.017 | 0.005 | 13.903 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | ASN | 0 | -0.053 | -0.027 | 15.232 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | GLY | 0 | -0.076 | -0.027 | 11.673 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | GLU | -1 | -0.813 | -0.878 | 11.488 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ILE | 0 | -0.014 | 0.002 | 13.045 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | SER | 0 | -0.015 | -0.006 | 9.816 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | LEU | 0 | -0.013 | -0.002 | 11.987 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | ALA | 0 | -0.011 | 0.001 | 13.678 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | GLY | 0 | 0.022 | 0.020 | 15.542 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | THR | 0 | -0.036 | -0.024 | 18.472 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | SER | 0 | 0.032 | 0.013 | 20.775 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ALA | 0 | 0.010 | 0.015 | 23.737 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | GLY | 0 | 0.043 | 0.008 | 22.135 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | ALA | 0 | -0.014 | -0.010 | 19.855 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | ALA | 0 | -0.014 | -0.003 | 20.832 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | VAL | 0 | 0.041 | 0.009 | 22.287 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | MET | 0 | -0.021 | 0.003 | 16.856 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | GLY | 0 | 0.058 | 0.048 | 20.719 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | HIS | 0 | -0.015 | -0.016 | 22.551 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | HIS | 0 | -0.022 | 0.001 | 25.407 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | MET | 0 | -0.015 | 0.005 | 25.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | ILE | 0 | 0.010 | -0.001 | 27.168 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ALA | 0 | -0.016 | -0.022 | 28.742 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | GLY | 0 | 0.064 | 0.039 | 31.254 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | GLY | 0 | 0.044 | 0.028 | 33.162 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | SER | 0 | 0.010 | 0.020 | 34.806 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | SER | 0 | 0.014 | 0.014 | 34.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | GLY | 0 | 0.015 | 0.017 | 36.454 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | GLU | -1 | -0.749 | -0.832 | 38.505 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | TRP | 0 | -0.012 | 0.001 | 38.282 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | PRO | 0 | 0.043 | 0.010 | 35.511 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ASN | 0 | -0.007 | -0.004 | 37.481 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ARG | 1 | 0.925 | 0.957 | 37.504 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ALA | 0 | 0.018 | 0.018 | 37.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | LEU | 0 | -0.064 | 0.003 | 35.960 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | VAL | 0 | -0.010 | -0.011 | 31.786 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ASP | -1 | -0.826 | -0.870 | 34.235 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | MET | 0 | -0.064 | -0.040 | 29.309 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | ALA | 0 | 0.005 | 0.006 | 31.193 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | VAL | 0 | 0.008 | 0.011 | 29.130 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | GLY | 0 | 0.042 | 0.032 | 25.834 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | LEU | 0 | 0.056 | -0.006 | 22.781 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | GLY | 0 | -0.004 | 0.008 | 23.013 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ILE | 0 | 0.002 | 0.014 | 16.682 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | VAL | 0 | 0.012 | 0.014 | 15.818 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | PRO | 0 | 0.030 | 0.011 | 18.620 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | GLU | -1 | -0.841 | -0.893 | 17.184 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | ILE | 0 | -0.013 | 0.000 | 17.683 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | VAL | 0 | -0.005 | 0.015 | 21.541 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | VAL | 0 | 0.007 | 0.008 | 20.054 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ASP | -1 | -0.726 | -0.832 | 22.730 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLN | 0 | -0.054 | -0.034 | 22.674 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | HIS | 0 | -0.073 | -0.043 | 24.237 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | PHE | 0 | -0.033 | 0.001 | 24.543 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | HIS | 0 | 0.021 | 0.013 | 25.095 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | ASN | 0 | -0.003 | 0.010 | 26.121 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | ARG | 1 | 0.947 | 0.996 | 29.246 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | ASN | 0 | -0.010 | -0.004 | 30.908 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | ARG | 1 | 0.866 | 0.921 | 28.288 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | MET | 0 | 0.056 | 0.043 | 26.924 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | ALA | 0 | 0.005 | 0.001 | 30.219 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | ARG | 1 | 0.812 | 0.865 | 28.704 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | LEU | 0 | 0.025 | 0.021 | 25.153 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | LEU | 0 | -0.023 | -0.026 | 29.467 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | SER | 0 | -0.015 | -0.020 | 31.483 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ALA | 0 | 0.025 | 0.037 | 29.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | ILE | 0 | -0.006 | -0.009 | 26.173 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | SER | 0 | -0.051 | -0.034 | 30.205 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | THR | 0 | -0.021 | -0.025 | 33.508 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | HIS | 1 | 0.892 | 0.967 | 29.150 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | PRO | 0 | 0.042 | 0.036 | 28.750 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | GLU | -1 | -0.823 | -0.907 | 27.222 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | LEU | 0 | -0.060 | 0.000 | 24.479 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | LEU | 0 | -0.025 | 0.025 | 18.782 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | GLY | 0 | 0.036 | 0.013 | 22.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | LEU | 0 | -0.014 | -0.018 | 16.686 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | GLY | 0 | 0.026 | 0.013 | 21.270 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | ILE | 0 | -0.046 | -0.018 | 17.760 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | ASP | -1 | -0.726 | -0.849 | 21.097 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | GLU | -1 | -0.812 | -0.883 | 21.348 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | ASP | -1 | -0.845 | -0.916 | 19.913 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | THR | 0 | 0.007 | 0.017 | 17.502 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | CYS | 0 | -0.041 | -0.014 | 12.667 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | ALA | 0 | 0.017 | 0.025 | 13.602 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | MET | 0 | -0.008 | -0.015 | 6.416 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | PHE | 0 | 0.018 | 0.000 | 9.549 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | GLU | -1 | -0.752 | -0.828 | 4.463 | 0.211 | 0.254 | -0.001 | -0.024 | -0.018 | 0.000 |
207 | A | 209 | ARG | 1 | 0.917 | 0.951 | 6.733 | -0.613 | -0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | ASP | -1 | -0.891 | -0.918 | 7.718 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | GLY | 0 | 0.023 | 0.021 | 9.479 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | SER | 0 | -0.131 | -0.075 | 8.018 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | VAL | 0 | 0.030 | 0.021 | 9.818 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | LYS | 1 | 0.872 | 0.941 | 7.489 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | VAL | 0 | 0.022 | 0.019 | 10.254 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | ILE | 0 | -0.035 | -0.019 | 9.913 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | GLY | 0 | 0.061 | 0.023 | 13.416 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | GLN | 0 | 0.007 | 0.002 | 16.762 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | GLY | 0 | 0.026 | 0.037 | 20.196 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | THR | 0 | -0.040 | -0.038 | 20.049 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | VAL | 0 | -0.005 | -0.006 | 16.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | SER | 0 | -0.038 | -0.028 | 19.695 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | PHE | 0 | 0.025 | 0.003 | 15.597 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | VAL | 0 | -0.004 | -0.010 | 21.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | ASP | -1 | -0.737 | -0.824 | 23.799 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | ALA | 0 | 0.012 | 0.006 | 25.652 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | ARG | 1 | 0.923 | 0.955 | 21.034 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | ASP | -1 | -0.780 | -0.810 | 28.087 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | MET | 0 | -0.035 | 0.012 | 30.703 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | SER | 0 | 0.001 | -0.015 | 33.135 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | TYR | 0 | -0.032 | -0.031 | 36.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | THR | 0 | 0.054 | 0.023 | 36.502 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | ASN | 0 | 0.021 | 0.031 | 38.608 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | ALA | 0 | 0.060 | 0.025 | 37.928 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | ALA | 0 | 0.023 | 0.020 | 40.017 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 236 | LEU | 0 | -0.044 | -0.014 | 42.076 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 237 | VAL | 0 | 0.011 | 0.038 | 42.984 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 238 | GLY | 0 | 0.065 | 0.027 | 44.449 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 239 | ALA | 0 | 0.013 | -0.010 | 42.098 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 240 | ASN | 0 | 0.053 | 0.019 | 42.165 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 241 | ALA | 0 | 0.019 | 0.036 | 44.472 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 242 | PRO | 0 | 0.008 | 0.014 | 41.888 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 243 | LEU | 0 | -0.011 | 0.006 | 36.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 244 | SER | 0 | -0.023 | -0.009 | 39.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 245 | LEU | 0 | 0.030 | 0.003 | 33.854 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 246 | HIS | 0 | -0.062 | -0.038 | 35.859 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 247 | ASN | 0 | -0.031 | -0.015 | 32.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 248 | LEU | 0 | 0.052 | 0.028 | 29.737 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 249 | ARG | 1 | 0.888 | 0.960 | 25.059 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 250 | LEU | 0 | 0.014 | 0.008 | 25.253 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 251 | ASN | 0 | -0.045 | -0.026 | 20.755 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 252 | ILE | 0 | 0.040 | 0.019 | 21.829 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 253 | LEU | 0 | -0.038 | -0.007 | 15.488 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 254 | VAL | 0 | 0.020 | 0.015 | 18.164 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 255 | HIS | 0 | 0.034 | 0.026 | 13.264 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 256 | GLY | 0 | -0.018 | -0.033 | 11.800 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 257 | GLU | -1 | -0.800 | -0.888 | 12.134 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 258 | VAL | 0 | -0.004 | -0.006 | 9.874 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 259 | TYR | 0 | -0.014 | -0.018 | 12.869 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 260 | HIS | 0 | 0.011 | -0.013 | 11.698 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 261 | GLN | 0 | -0.017 | -0.032 | 14.213 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 262 | VAL | 0 | 0.038 | 0.024 | 15.322 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 263 | LYS | 1 | 0.919 | 0.964 | 14.984 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 264 | GLN | 0 | 0.017 | 0.041 | 18.407 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 265 | ARG | 1 | 0.876 | 0.966 | 18.338 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 266 | ALA | 0 | 0.064 | 0.042 | 16.935 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 267 | PHE | 0 | -0.058 | -0.031 | 14.458 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 268 | PRO | 0 | 0.068 | 0.032 | 15.590 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 269 | ARG | 1 | 0.900 | 0.982 | 12.657 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 270 | NME | 0 | -0.003 | 0.013 | 11.716 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 272 | SO4 | -2 | -1.635 | -1.738 | 29.697 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 273 | HOH | 0 | -0.024 | -0.025 | 18.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 274 | HOH | 0 | 0.004 | 0.006 | 22.971 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 275 | HOH | 0 | -0.005 | -0.017 | 23.966 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 277 | HOH | 0 | 0.005 | 0.010 | 17.328 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 278 | HOH | 0 | -0.045 | -0.032 | 33.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 279 | HOH | 0 | -0.024 | -0.024 | 33.520 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 280 | HOH | 0 | 0.010 | 0.006 | 36.696 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 281 | HOH | 0 | -0.006 | -0.011 | 22.737 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 282 | HOH | 0 | -0.006 | -0.014 | 44.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 283 | HOH | 0 | -0.011 | -0.007 | 17.973 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 284 | HOH | 0 | -0.035 | -0.034 | 28.696 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 286 | HOH | 0 | -0.007 | -0.005 | 41.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 287 | HOH | 0 | -0.051 | -0.039 | 11.515 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 288 | HOH | 0 | -0.016 | -0.013 | 38.120 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 289 | HOH | 0 | -0.009 | -0.003 | 42.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 291 | HOH | 0 | -0.034 | -0.026 | 23.195 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 292 | HOH | 0 | -0.002 | 0.000 | 36.016 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 293 | HOH | 0 | -0.035 | -0.035 | 32.089 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 294 | HOH | 0 | -0.002 | -0.018 | 18.992 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 297 | HOH | 0 | -0.017 | -0.018 | 23.765 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 299 | HOH | 0 | 0.058 | 0.039 | 21.611 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 300 | HOH | 0 | -0.024 | -0.039 | 26.156 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 301 | HOH | 0 | -0.003 | -0.011 | 23.541 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 302 | HOH | 0 | -0.034 | -0.022 | 34.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 303 | HOH | 0 | -0.050 | -0.051 | 31.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 305 | HOH | 0 | -0.041 | -0.033 | 28.776 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 306 | HOH | 0 | -0.033 | -0.026 | 34.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 307 | HOH | 0 | -0.055 | -0.046 | 31.005 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 308 | HOH | 0 | -0.011 | -0.014 | 41.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 309 | HOH | 0 | 0.041 | 0.040 | 37.355 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 310 | HOH | 0 | -0.037 | -0.022 | 44.521 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 311 | HOH | 0 | 0.061 | 0.046 | 33.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 312 | HOH | 0 | 0.012 | 0.000 | 32.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 313 | HOH | 0 | 0.018 | 0.008 | 28.852 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 314 | HOH | 0 | 0.001 | 0.000 | 26.431 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 315 | HOH | 0 | -0.010 | -0.018 | 33.749 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 316 | HOH | 0 | -0.007 | 0.005 | 23.645 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 317 | HOH | 0 | -0.078 | -0.067 | 5.008 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 319 | HOH | 0 | -0.037 | -0.026 | 40.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 320 | HOH | 0 | -0.009 | -0.003 | 34.657 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 321 | HOH | 0 | 0.032 | 0.017 | 6.961 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 322 | HOH | 0 | -0.006 | 0.000 | 33.995 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 323 | HOH | 0 | -0.060 | -0.037 | 32.337 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 324 | HOH | 0 | -0.036 | -0.037 | 35.233 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 326 | HOH | 0 | -0.033 | -0.029 | 43.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 327 | HOH | 0 | -0.007 | -0.001 | 23.011 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 328 | HOH | 0 | -0.044 | -0.034 | 30.572 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 330 | HOH | 0 | -0.019 | -0.010 | 35.047 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 331 | HOH | 0 | -0.032 | -0.025 | 32.662 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 333 | HOH | 0 | -0.039 | -0.026 | 33.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 334 | HOH | 0 | -0.002 | 0.014 | 24.916 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 335 | HOH | 0 | -0.059 | -0.038 | 36.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 336 | HOH | 0 | -0.044 | -0.046 | 25.610 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 337 | HOH | 0 | -0.018 | -0.023 | 18.046 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 340 | HOH | 0 | 0.029 | 0.023 | 46.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 341 | HOH | 0 | -0.016 | -0.004 | 32.665 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 342 | HOH | 0 | 0.044 | 0.022 | 38.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 344 | HOH | 0 | 0.019 | 0.015 | 37.620 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 345 | HOH | 0 | -0.027 | -0.018 | 9.607 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 346 | HOH | 0 | -0.024 | -0.031 | 32.112 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 347 | HOH | 0 | -0.057 | -0.046 | 28.392 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 352 | HOH | 0 | -0.031 | -0.027 | 9.695 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 353 | HOH | 0 | -0.011 | -0.007 | 17.368 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 354 | HOH | 0 | -0.041 | -0.030 | 16.970 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 356 | HOH | 0 | -0.052 | -0.047 | 29.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 357 | HOH | 0 | -0.021 | -0.019 | 35.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 361 | HOH | 0 | 0.015 | 0.007 | 27.732 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 365 | HOH | 0 | -0.036 | -0.021 | 17.151 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 366 | HOH | 0 | -0.020 | -0.019 | 26.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 367 | HOH | 0 | -0.034 | -0.024 | 42.326 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 369 | HOH | 0 | 0.000 | -0.010 | 24.520 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 370 | HOH | 0 | -0.018 | -0.027 | 19.904 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 371 | HOH | 0 | -0.021 | -0.012 | 27.877 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 372 | HOH | 0 | -0.066 | -0.051 | 25.353 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 373 | HOH | 0 | -0.021 | -0.017 | 21.497 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 377 | HOH | 0 | 0.031 | 0.020 | 13.242 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 379 | HOH | 0 | -0.053 | -0.053 | 37.749 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 380 | HOH | 0 | -0.034 | -0.025 | 28.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 381 | HOH | 0 | -0.069 | -0.042 | 40.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 383 | HOH | 0 | -0.019 | -0.020 | 30.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 384 | HOH | 0 | -0.023 | -0.026 | 36.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 385 | HOH | 0 | 0.008 | 0.012 | 28.090 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 386 | HOH | 0 | -0.050 | -0.062 | 27.367 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 388 | HOH | 0 | -0.030 | -0.009 | 10.826 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 390 | HOH | 0 | 0.018 | 0.007 | 35.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 391 | HOH | 0 | -0.028 | -0.015 | 27.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 392 | HOH | 0 | -0.043 | -0.027 | 29.428 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 393 | HOH | 0 | -0.023 | -0.033 | 33.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 394 | HOH | 0 | -0.046 | -0.034 | 42.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 399 | HOH | 0 | -0.086 | -0.067 | 26.506 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 400 | HOH | 0 | -0.074 | -0.079 | 26.227 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 401 | HOH | 0 | -0.028 | -0.030 | 22.157 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 402 | HOH | 0 | -0.045 | -0.034 | 21.563 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 405 | HOH | 0 | 0.024 | 0.017 | 31.328 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 406 | HOH | 0 | 0.004 | 0.000 | 6.591 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 407 | HOH | 0 | 0.027 | 0.015 | 35.228 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 408 | HOH | 0 | 0.027 | 0.015 | 29.650 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 412 | HOH | 0 | 0.035 | 0.033 | 47.147 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 415 | HOH | 0 | -0.005 | -0.018 | 33.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 417 | HOH | 0 | -0.029 | -0.052 | 26.881 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 418 | HOH | 0 | 0.032 | 0.017 | 25.699 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 419 | HOH | 0 | -0.011 | -0.013 | 40.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 420 | HOH | 0 | 0.002 | 0.012 | 29.440 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 421 | HOH | 0 | -0.020 | -0.017 | 31.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 422 | HOH | 0 | -0.010 | -0.019 | 30.777 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 428 | HOH | 0 | 0.018 | 0.014 | 20.629 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 432 | HOH | 0 | -0.028 | -0.029 | 20.638 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 433 | HOH | 0 | -0.029 | -0.023 | 32.744 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 434 | HOH | 0 | -0.030 | -0.020 | 46.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 436 | HOH | 0 | -0.013 | -0.013 | 18.629 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 438 | HOH | 0 | -0.028 | -0.019 | 48.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 439 | HOH | 0 | -0.042 | -0.032 | 32.505 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 442 | HOH | 0 | 0.019 | 0.010 | 24.952 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 443 | HOH | 0 | -0.035 | -0.038 | 34.365 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 444 | HOH | 0 | -0.050 | -0.031 | 38.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 449 | HOH | 0 | -0.079 | -0.060 | 12.725 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 450 | HOH | 0 | -0.021 | -0.025 | 8.367 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 453 | HOH | 0 | -0.066 | -0.055 | 21.471 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 454 | HOH | 0 | -0.063 | -0.062 | 25.011 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 463 | HOH | 0 | -0.008 | -0.007 | 19.827 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 465 | HOH | 0 | 0.036 | 0.033 | 32.014 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 469 | HOH | 0 | -0.046 | -0.038 | 25.136 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 473 | HOH | 0 | -0.052 | -0.028 | 27.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | A | 479 | HOH | 0 | 0.037 | 0.019 | 18.865 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | A | 480 | HOH | 0 | -0.007 | -0.008 | 19.065 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | A | 481 | HOH | 0 | 0.031 | 0.010 | 24.094 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | A | 483 | HOH | 0 | -0.025 | -0.025 | 4.888 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | A | 484 | HOH | 0 | -0.017 | -0.018 | 15.751 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | A | 485 | HOH | 0 | -0.036 | -0.030 | 21.943 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | A | 486 | HOH | 0 | -0.017 | -0.010 | 10.827 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | A | 490 | HOH | 0 | 0.031 | 0.014 | 38.449 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | A | 491 | HOH | 0 | 0.001 | -0.002 | 26.275 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | A | 493 | HOH | 0 | -0.070 | -0.050 | 44.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | A | 494 | HOH | 0 | -0.019 | -0.018 | 40.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | A | 496 | HOH | 0 | -0.051 | -0.051 | 18.245 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | A | 498 | HOH | 0 | -0.037 | -0.038 | 28.208 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | A | 499 | HOH | 0 | -0.018 | -0.023 | 42.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | A | 500 | HOH | 0 | -0.043 | -0.037 | 25.118 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | A | 501 | HOH | 0 | -0.055 | -0.039 | 32.385 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | A | 503 | HOH | 0 | 0.004 | 0.004 | 21.537 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | A | 505 | HOH | 0 | 0.018 | 0.022 | 36.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | A | 507 | HOH | 0 | -0.010 | -0.016 | 24.978 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | A | 508 | HOH | 0 | -0.017 | -0.015 | 22.868 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | A | 509 | HOH | 0 | -0.027 | -0.022 | 18.036 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | A | 510 | HOH | 0 | 0.000 | 0.006 | 39.200 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | A | 511 | HOH | 0 | -0.015 | -0.011 | 25.427 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | A | 512 | HOH | 0 | 0.006 | 0.007 | 26.689 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | A | 513 | HOH | 0 | -0.036 | -0.028 | 48.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | A | 514 | HOH | 0 | -0.029 | -0.027 | 9.611 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | A | 515 | HOH | 0 | -0.002 | 0.002 | 25.403 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | A | 517 | HOH | 0 | -0.018 | -0.010 | 19.684 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | A | 518 | HOH | 0 | -0.016 | -0.012 | 33.611 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | A | 519 | HOH | 0 | 0.002 | 0.001 | 31.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | A | 520 | HOH | 0 | -0.042 | -0.041 | 33.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | A | 521 | HOH | 0 | 0.021 | -0.007 | 27.386 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | A | 522 | HOH | 0 | -0.057 | -0.062 | 22.678 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | B | 282 | HOH | 0 | -0.031 | -0.017 | 30.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | B | 327 | HOH | 0 | -0.037 | -0.025 | 19.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | B | 344 | HOH | 0 | -0.020 | -0.014 | 44.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | B | 371 | HOH | 0 | 0.021 | 0.012 | 45.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | B | 373 | HOH | 0 | 0.024 | 0.013 | 35.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |