![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: P7MQK
Calculation Name: 3TDU-A-Xray34
Preferred Name:
Target Type:
Ligand Name: acetyl group
ligand 3-letter code: ACE
PDB ID: 3TDU
Chain ID: A
UniProt ID: Q13616
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 | 340 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2712057.819728 |
---|---|
FMO2-HF: Nuclear repulsion | 2621362.349543 |
FMO2-HF: Total energy | -90695.470186 |
FMO2-MP2: Total energy | -90954.364487 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F002248/ligand_interaction/ligand_F002248.png)
Ligand Interaction
![ligand interaction](./Kdata/F002248/ligand_interaction/ligand_interaction_F002248.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:60:GLY)
Summations of interaction energy for
fragment #1(A:60:GLY)
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. |
-0.758 | 3.313 | 4.286 | -4.696 | -3.661 | -0.027 |
Interaction energy analysis for fragmet #1(A:60:GLY)
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 | 62 | ARG | 1 | 0.949 | 0.946 | 3.800 | 0.784 | 1.760 | -0.010 | -0.397 | -0.569 | 0.001 |
4 | A | 63 | LYS | 1 | 0.990 | 0.990 | 6.390 | 0.982 | 0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 64 | LYS | 1 | 0.847 | 0.934 | 5.620 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 65 | LEU | 0 | 0.048 | 0.022 | 5.830 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 66 | GLU | -1 | -0.883 | -0.945 | 7.531 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 67 | GLN | 0 | -0.045 | -0.027 | 10.488 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 68 | LEU | 0 | -0.046 | -0.020 | 9.248 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 69 | TYR | 0 | 0.006 | -0.007 | 11.593 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 70 | ASN | 0 | 0.011 | -0.012 | 13.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 71 | ARG | 1 | 0.794 | 0.894 | 14.935 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 72 | TYR | 0 | -0.018 | -0.038 | 13.222 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 73 | LYS | 1 | 0.859 | 0.933 | 17.885 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 74 | ASP | -1 | -0.772 | -0.892 | 19.568 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 75 | PRO | 0 | -0.037 | -0.013 | 23.354 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 76 | GLN | 0 | -0.064 | -0.037 | 25.153 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 77 | ASP | -1 | -0.771 | -0.852 | 25.058 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 78 | GLU | -1 | -0.891 | -0.936 | 21.294 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 79 | ASN | 0 | -0.075 | -0.031 | 20.178 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 80 | LYS | 1 | 0.864 | 0.930 | 20.590 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 81 | ILE | 0 | -0.058 | 0.002 | 15.845 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 82 | GLY | 0 | 0.085 | 0.035 | 20.476 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 83 | ILE | 0 | 0.059 | 0.005 | 23.053 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 84 | ASP | -1 | -0.843 | -0.903 | 24.779 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 85 | GLY | 0 | 0.028 | 0.004 | 20.744 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 86 | ILE | 0 | -0.063 | -0.027 | 19.681 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 87 | GLN | 0 | -0.003 | 0.004 | 20.972 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 88 | GLN | 0 | -0.042 | -0.018 | 18.820 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 89 | PHE | 0 | 0.000 | -0.009 | 13.292 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 90 | CYS | 0 | -0.036 | -0.013 | 17.453 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 91 | ASP | -1 | -0.811 | -0.896 | 20.013 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 92 | ASP | -1 | -0.802 | -0.849 | 15.559 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 93 | LEU | 0 | -0.041 | -0.022 | 14.062 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 94 | ALA | 0 | -0.021 | 0.009 | 17.165 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 95 | LEU | 0 | -0.064 | -0.021 | 18.413 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 96 | ASP | -1 | -0.722 | -0.844 | 21.943 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 97 | PRO | 0 | 0.062 | 0.011 | 23.408 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 98 | ALA | 0 | -0.002 | 0.012 | 24.489 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 99 | SER | 0 | -0.036 | -0.014 | 23.363 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 100 | ILE | 0 | 0.072 | 0.022 | 24.235 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 101 | SER | 0 | 0.022 | -0.001 | 19.673 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 102 | VAL | 0 | 0.003 | 0.017 | 19.505 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 103 | LEU | 0 | 0.015 | 0.023 | 20.214 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 104 | ILE | 0 | -0.008 | -0.010 | 18.286 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 105 | ILE | 0 | -0.012 | -0.013 | 14.859 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 106 | ALA | 0 | 0.040 | 0.026 | 16.874 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 107 | TRP | 0 | 0.001 | 0.016 | 19.229 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 108 | LYS | 1 | 0.876 | 0.943 | 14.648 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 109 | PHE | 0 | -0.046 | -0.032 | 12.215 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 110 | ARG | 1 | 0.891 | 0.960 | 16.238 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 111 | ALA | 0 | -0.004 | 0.009 | 19.656 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 112 | ALA | 0 | 0.019 | 0.016 | 21.039 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 113 | THR | 0 | -0.007 | 0.013 | 24.299 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 114 | GLN | 0 | 0.002 | 0.004 | 24.461 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 115 | CYS | 0 | -0.031 | -0.017 | 24.525 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 116 | GLU | -1 | -0.818 | -0.872 | 22.668 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 117 | PHE | 0 | -0.028 | 0.001 | 17.381 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 118 | SER | 0 | 0.109 | 0.068 | 19.839 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 119 | LYS | 1 | 0.863 | 0.915 | 15.999 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 120 | GLN | 0 | -0.041 | -0.034 | 15.420 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 121 | GLU | -1 | -0.703 | -0.795 | 15.367 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 122 | PHE | 0 | 0.037 | 0.016 | 11.033 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 123 | MET | 0 | -0.049 | -0.022 | 10.071 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 124 | ASP | -1 | -0.703 | -0.804 | 10.387 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 125 | GLY | 0 | 0.068 | 0.037 | 11.526 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 126 | MET | 0 | -0.049 | -0.021 | 7.567 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 127 | THR | 0 | -0.013 | -0.007 | 6.696 | 0.726 | 0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 128 | GLU | -1 | -0.939 | -0.914 | 7.087 | 1.115 | 1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 129 | LEU | 0 | 0.009 | -0.007 | 8.608 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 130 | GLY | 0 | 0.015 | 0.027 | 4.416 | -0.403 | -0.339 | -0.001 | -0.013 | -0.051 | 0.000 |
72 | A | 131 | CYS | 0 | -0.108 | -0.026 | 3.687 | 0.188 | 0.720 | 0.008 | -0.209 | -0.331 | -0.001 |
73 | A | 132 | ASP | -1 | -0.720 | -0.848 | 2.935 | -1.221 | 0.429 | 0.538 | -1.253 | -0.935 | -0.010 |
74 | A | 133 | SER | 0 | 0.007 | -0.014 | 4.558 | -0.653 | -0.650 | -0.001 | -0.008 | 0.006 | 0.000 |
75 | A | 134 | ILE | 0 | 0.116 | 0.052 | 7.644 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 135 | GLU | -1 | -0.944 | -0.954 | 10.289 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 136 | LYS | 1 | 0.845 | 0.923 | 3.382 | -2.731 | -2.544 | 0.006 | -0.057 | -0.136 | 0.000 |
78 | A | 137 | LEU | 0 | 0.072 | 0.019 | 8.517 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 138 | LYS | 1 | 0.966 | 0.987 | 10.402 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 139 | ALA | 0 | 0.001 | 0.025 | 11.070 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 140 | GLN | 0 | -0.042 | -0.004 | 9.279 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 141 | ILE | 0 | 0.033 | 0.026 | 12.508 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 142 | PRO | 0 | 0.032 | 0.028 | 15.545 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 143 | LYS | 1 | 0.944 | 0.993 | 10.529 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 144 | MET | 0 | 0.016 | 0.008 | 14.855 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 145 | GLU | -1 | -0.783 | -0.875 | 17.429 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 146 | GLN | 0 | 0.017 | 0.009 | 19.215 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 147 | GLU | -1 | -0.786 | -0.875 | 17.727 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 148 | LEU | 0 | 0.029 | 0.015 | 20.528 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 149 | LYS | 1 | 0.923 | 0.986 | 23.298 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 150 | GLU | -1 | -0.842 | -0.883 | 24.301 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 151 | PRO | 0 | 0.028 | 0.009 | 26.288 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 152 | GLY | 0 | 0.065 | 0.042 | 27.827 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 153 | ARG | 1 | 0.848 | 0.929 | 19.837 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 154 | PHE | 0 | 0.023 | 0.019 | 24.678 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 155 | LYS | 1 | 0.919 | 0.974 | 26.612 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 156 | ASP | -1 | -0.883 | -0.904 | 23.598 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 157 | PHE | 0 | 0.047 | 0.021 | 22.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 158 | TYR | 0 | 0.026 | -0.006 | 25.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 159 | GLN | 0 | -0.011 | -0.004 | 28.826 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 160 | PHE | 0 | 0.012 | 0.009 | 22.536 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 161 | THR | 0 | 0.020 | 0.002 | 26.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 162 | PHE | 0 | -0.039 | -0.002 | 28.123 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 163 | ASN | 0 | -0.079 | -0.069 | 28.436 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 164 | PHE | 0 | 0.013 | 0.035 | 22.760 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 165 | ALA | 0 | 0.041 | 0.028 | 27.258 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 166 | LYS | 1 | 0.813 | 0.929 | 30.043 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 167 | ASN | 0 | 0.014 | 0.007 | 31.142 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 168 | PRO | 0 | 0.040 | 0.010 | 29.715 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 169 | GLY | 0 | -0.012 | -0.012 | 32.328 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 170 | GLN | 0 | -0.031 | -0.011 | 35.344 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 171 | LYS | 1 | 0.965 | 0.982 | 35.990 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 172 | GLY | 0 | 0.028 | 0.014 | 37.316 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 173 | LEU | 0 | 0.003 | 0.031 | 33.697 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 174 | ASP | -1 | -0.860 | -0.945 | 37.010 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 175 | LEU | 0 | 0.020 | 0.014 | 38.117 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 176 | GLU | -1 | -0.824 | -0.912 | 39.168 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 177 | MET | 0 | 0.007 | 0.023 | 33.176 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 178 | ALA | 0 | -0.006 | -0.014 | 34.446 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 179 | ILE | 0 | 0.026 | 0.015 | 35.602 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 180 | ALA | 0 | 0.006 | 0.024 | 33.543 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 181 | TYR | 0 | 0.004 | -0.007 | 27.449 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 182 | TRP | 0 | 0.037 | 0.005 | 31.842 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 183 | ASN | 0 | 0.029 | 0.014 | 34.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 184 | LEU | 0 | -0.039 | 0.011 | 26.831 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 185 | VAL | 0 | -0.004 | -0.013 | 27.892 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 186 | LEU | 0 | 0.006 | -0.002 | 30.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 187 | ASN | 0 | -0.059 | -0.016 | 32.327 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 188 | GLY | 0 | 0.017 | 0.014 | 33.042 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 189 | ARG | 1 | 0.775 | 0.875 | 29.627 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 190 | PHE | 0 | 0.035 | 0.015 | 35.473 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 191 | LYS | 1 | 0.835 | 0.920 | 38.472 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 192 | PHE | 0 | -0.016 | -0.007 | 41.755 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 193 | LEU | 0 | 0.004 | 0.017 | 36.754 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 194 | ASP | -1 | -0.792 | -0.910 | 40.904 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 195 | LEU | 0 | 0.008 | 0.011 | 42.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 196 | TRP | 0 | 0.039 | 0.010 | 40.050 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 197 | ASN | 0 | 0.020 | -0.009 | 38.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 198 | LYS | 1 | 0.906 | 0.969 | 43.033 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 199 | PHE | 0 | 0.032 | 0.028 | 46.512 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 200 | LEU | 0 | -0.011 | 0.002 | 42.221 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 201 | LEU | 0 | -0.025 | -0.022 | 43.233 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 202 | GLU | -1 | -0.886 | -0.934 | 46.638 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 203 | HIS | 0 | -0.062 | -0.020 | 49.455 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 204 | HIS | 0 | -0.041 | -0.013 | 48.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 205 | LYS | 1 | 0.881 | 0.958 | 44.789 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 206 | ARG | 1 | 0.932 | 0.959 | 43.360 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 207 | SER | 0 | -0.031 | -0.021 | 40.721 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 208 | ILE | 0 | 0.053 | 0.034 | 38.687 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 209 | PRO | 0 | 0.004 | -0.009 | 39.053 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 210 | LYS | 1 | 0.912 | 0.937 | 32.084 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 211 | ASP | -1 | -0.827 | -0.895 | 36.901 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 212 | THR | 0 | 0.051 | 0.022 | 39.113 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 213 | TRP | 0 | -0.015 | -0.009 | 31.559 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 214 | ASN | 0 | -0.010 | -0.003 | 33.808 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 215 | LEU | 0 | 0.060 | 0.036 | 35.689 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 216 | LEU | 0 | 0.034 | 0.045 | 37.496 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 217 | LEU | 0 | -0.042 | 0.003 | 31.706 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 218 | ASP | -1 | -0.735 | -0.859 | 35.901 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 219 | PHE | 0 | 0.064 | 0.047 | 38.089 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 220 | SER | 0 | -0.059 | -0.035 | 36.905 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 221 | THR | 0 | -0.064 | -0.044 | 35.395 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 222 | MET | 0 | 0.018 | 0.039 | 38.490 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 223 | ILE | 0 | -0.044 | 0.029 | 42.019 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 224 | ALA | 0 | 0.054 | 0.025 | 44.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 225 | ASP | -1 | -0.873 | -0.948 | 46.027 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 226 | ASP | -1 | -0.813 | -0.895 | 48.012 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 227 | MET | 0 | -0.060 | -0.037 | 46.972 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 228 | SER | 0 | -0.059 | -0.029 | 49.939 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 229 | ASN | 0 | -0.043 | -0.036 | 45.993 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 230 | TYR | 0 | -0.077 | -0.064 | 45.870 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 231 | ASP | -1 | -0.774 | -0.869 | 49.487 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 232 | GLU | -1 | -0.831 | -0.926 | 50.403 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 233 | GLU | -1 | -0.984 | -0.965 | 52.350 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 234 | GLY | 0 | -0.059 | -0.014 | 49.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 235 | ALA | 0 | -0.055 | -0.055 | 45.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 236 | TRP | 0 | -0.080 | -0.033 | 41.226 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 237 | PRO | 0 | -0.034 | -0.016 | 42.162 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 238 | VAL | 0 | 0.082 | 0.041 | 45.355 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 239 | LEU | 0 | -0.037 | -0.009 | 43.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 240 | ILE | 0 | -0.030 | -0.028 | 41.588 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 241 | ASP | -1 | -0.697 | -0.803 | 46.096 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 242 | ASP | -1 | -0.869 | -0.927 | 49.650 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 243 | PHE | 0 | -0.048 | -0.013 | 45.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 244 | VAL | 0 | 0.013 | 0.003 | 47.838 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 245 | GLU | -1 | -0.920 | -0.953 | 50.211 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 246 | PHE | 0 | -0.010 | -0.004 | 49.996 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 247 | ALA | 0 | -0.009 | -0.009 | 49.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 248 | ARG | 1 | 0.937 | 0.973 | 51.861 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 249 | PRO | 0 | -0.040 | -0.009 | 53.974 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 250 | GLN | 0 | -0.020 | -0.020 | 52.711 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 251 | ILE | 0 | -0.072 | -0.003 | 50.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 252 | ALA | 0 | -0.031 | -0.047 | 53.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 0 | NME | 0 | -0.038 | 0.007 | 57.117 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 4 | HOH | 0 | -0.053 | -0.050 | 21.869 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 5 | HOH | 0 | -0.021 | -0.007 | 31.477 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 6 | HOH | 0 | -0.068 | -0.040 | 22.754 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 7 | HOH | 0 | 0.028 | 0.017 | 24.847 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 9 | HOH | 0 | -0.060 | -0.073 | 28.864 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 10 | HOH | 0 | 0.011 | 0.006 | 34.983 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 13 | HOH | 0 | -0.013 | -0.014 | 22.084 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 14 | HOH | 0 | 0.022 | 0.010 | 47.969 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 15 | HOH | 0 | -0.013 | -0.015 | 21.581 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 20 | HOH | 0 | -0.040 | -0.039 | 33.532 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 21 | HOH | 0 | -0.027 | -0.036 | 30.233 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 22 | HOH | 0 | 0.017 | 0.007 | 33.962 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 23 | HOH | 0 | -0.034 | -0.021 | 11.544 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 26 | HOH | 0 | -0.049 | -0.036 | 28.943 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 27 | HOH | 0 | -0.046 | -0.026 | 41.016 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 28 | HOH | 0 | -0.032 | -0.040 | 16.549 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 29 | HOH | 0 | -0.003 | -0.017 | 13.907 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 36 | HOH | 0 | 0.003 | 0.003 | 27.571 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 37 | HOH | 0 | 0.011 | 0.004 | 33.090 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 38 | HOH | 0 | -0.037 | -0.020 | 17.067 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 44 | HOH | 0 | -0.021 | 0.001 | 14.738 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 46 | HOH | 0 | 0.006 | 0.011 | 9.625 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 49 | HOH | 0 | -0.051 | -0.037 | 28.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 51 | HOH | 0 | -0.072 | -0.052 | 43.273 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 53 | HOH | 0 | 0.015 | 0.011 | 28.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 54 | HOH | 0 | 0.037 | 0.021 | 22.218 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 56 | HOH | 0 | -0.033 | -0.039 | 8.077 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 57 | HOH | 0 | -0.065 | -0.043 | 38.011 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 260 | HOH | 0 | -0.027 | -0.026 | 31.965 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 262 | HOH | 0 | 0.002 | -0.010 | 40.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 264 | HOH | 0 | -0.021 | -0.014 | 37.365 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 266 | HOH | 0 | -0.006 | 0.000 | 27.993 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 268 | HOH | 0 | -0.012 | 0.005 | 21.494 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 269 | HOH | 0 | -0.017 | -0.028 | 36.248 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 270 | HOH | 0 | -0.004 | 0.000 | 36.130 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 272 | HOH | 0 | -0.016 | -0.013 | 20.549 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 273 | HOH | 0 | -0.036 | -0.030 | 40.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 274 | HOH | 0 | 0.019 | 0.021 | 42.179 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 276 | HOH | 0 | -0.006 | -0.010 | 20.301 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 277 | HOH | 0 | 0.036 | 0.026 | 29.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 278 | HOH | 0 | -0.047 | -0.045 | 24.054 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 279 | HOH | 0 | -0.036 | -0.034 | 22.738 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 281 | HOH | 0 | -0.021 | -0.015 | 39.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 283 | HOH | 0 | 0.004 | 0.004 | 41.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 284 | HOH | 0 | -0.029 | -0.022 | 29.042 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 285 | HOH | 0 | -0.041 | -0.033 | 23.194 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 288 | HOH | 0 | -0.031 | -0.020 | 17.626 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 289 | HOH | 0 | -0.021 | -0.022 | 16.389 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 290 | HOH | 0 | 0.010 | 0.011 | 35.494 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 291 | HOH | 0 | -0.030 | -0.023 | 23.947 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 293 | HOH | 0 | -0.033 | -0.032 | 32.175 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 294 | HOH | 0 | 0.052 | 0.029 | 24.024 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 295 | HOH | 0 | -0.049 | -0.024 | 26.290 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 296 | HOH | 0 | 0.034 | 0.026 | 47.603 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 298 | HOH | 0 | -0.039 | -0.030 | 23.031 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 299 | HOH | 0 | 0.014 | 0.012 | 34.913 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 302 | HOH | 0 | 0.041 | 0.024 | 31.820 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 303 | HOH | 0 | -0.030 | -0.026 | 20.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 304 | HOH | 0 | -0.030 | -0.030 | 35.365 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 306 | HOH | 0 | 0.003 | 0.009 | 19.320 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 307 | HOH | 0 | 0.009 | 0.020 | 39.193 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 308 | HOH | 0 | 0.021 | -0.004 | 46.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 309 | HOH | 0 | -0.034 | -0.019 | 16.893 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 311 | HOH | 0 | -0.021 | -0.010 | 34.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 313 | HOH | 0 | -0.036 | -0.017 | 27.718 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 314 | HOH | 0 | -0.012 | -0.017 | 6.514 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 316 | HOH | 0 | -0.059 | -0.052 | 20.175 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 317 | HOH | 0 | -0.009 | -0.011 | 28.811 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 319 | HOH | 0 | -0.060 | -0.046 | 53.492 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 320 | HOH | 0 | -0.009 | -0.012 | 41.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 321 | HOH | 0 | -0.014 | -0.012 | 25.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 322 | HOH | 0 | 0.014 | 0.008 | 34.813 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 323 | HOH | 0 | -0.022 | -0.007 | 21.879 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 324 | HOH | 0 | -0.032 | -0.027 | 14.264 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 325 | HOH | 0 | -0.033 | -0.031 | 52.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 327 | HOH | 0 | -0.015 | 0.011 | 24.833 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 328 | HOH | 0 | 0.028 | 0.021 | 27.493 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 329 | HOH | 0 | -0.035 | -0.044 | 42.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 330 | HOH | 0 | -0.003 | -0.002 | 44.615 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 332 | HOH | 0 | 0.033 | 0.022 | 8.401 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 334 | HOH | 0 | -0.017 | -0.003 | 35.212 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 335 | HOH | 0 | 0.015 | 0.018 | 40.072 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 337 | HOH | 0 | -0.023 | -0.032 | 26.089 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 338 | HOH | 0 | -0.051 | -0.046 | 51.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 339 | HOH | 0 | -0.021 | -0.023 | 22.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 345 | HOH | 0 | -0.062 | -0.040 | 53.655 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 351 | HOH | 0 | -0.035 | -0.030 | 8.665 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 352 | HOH | 0 | 0.044 | 0.031 | 34.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 354 | HOH | 0 | -0.036 | -0.042 | 34.399 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 355 | HOH | 0 | -0.031 | -0.039 | 18.515 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 356 | HOH | 0 | -0.026 | -0.023 | 29.422 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 368 | HOH | 0 | -0.028 | -0.026 | 54.491 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 369 | HOH | 0 | -0.022 | -0.010 | 13.744 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 376 | HOH | 0 | -0.027 | -0.032 | 42.297 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 389 | HOH | 0 | 0.059 | 0.049 | 17.974 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 391 | HOH | 0 | -0.052 | -0.034 | 13.743 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 392 | HOH | 0 | 0.039 | 0.030 | 27.545 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 393 | HOH | 0 | -0.026 | -0.015 | 24.141 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 395 | HOH | 0 | -0.010 | -0.014 | 12.863 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 397 | HOH | 0 | -0.014 | -0.003 | 29.813 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 405 | HOH | 0 | -0.060 | -0.057 | 21.858 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 412 | HOH | 0 | 0.022 | 0.025 | 31.915 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 414 | HOH | 0 | -0.042 | -0.051 | 26.736 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 421 | HOH | 0 | -0.052 | -0.044 | 23.396 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 428 | HOH | 0 | -0.030 | -0.035 | 15.672 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 446 | HOH | 0 | -0.005 | -0.009 | 15.127 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 449 | HOH | 0 | -0.046 | -0.050 | 25.652 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 452 | HOH | 0 | -0.013 | -0.010 | 25.584 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 457 | HOH | 0 | -0.054 | -0.036 | 54.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 459 | HOH | 0 | 0.019 | 0.006 | 25.622 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 470 | HOH | 0 | -0.031 | -0.025 | 20.665 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 473 | HOH | 0 | 0.019 | 0.018 | 5.321 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 477 | HOH | 0 | -0.067 | -0.052 | 50.923 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 479 | HOH | 0 | -0.060 | -0.047 | 3.578 | -0.054 | 0.066 | 0.008 | -0.046 | -0.082 | 0.000 |
309 | A | 480 | HOH | 0 | -0.016 | -0.007 | 48.705 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 486 | HOH | 0 | -0.025 | -0.021 | 53.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 488 | HOH | 0 | -0.032 | -0.023 | 29.169 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 494 | HOH | 0 | 0.068 | 0.057 | 46.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 496 | HOH | 0 | -0.012 | -0.014 | 53.140 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 497 | HOH | 0 | -0.021 | -0.019 | 22.117 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 498 | HOH | 0 | -0.034 | -0.024 | 2.856 | -1.023 | -0.299 | 0.076 | -0.424 | -0.376 | 0.000 |
316 | A | 505 | HOH | 0 | -0.015 | -0.020 | 41.303 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 509 | HOH | 0 | -0.064 | -0.041 | 19.789 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 512 | HOH | 0 | -0.051 | -0.033 | 38.109 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 517 | HOH | 0 | -0.060 | -0.059 | 21.919 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 520 | HOH | 0 | 0.000 | -0.008 | 13.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 525 | HOH | 0 | -0.053 | -0.038 | 40.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 527 | HOH | 0 | 0.016 | 0.012 | 19.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 531 | HOH | 0 | -0.031 | -0.018 | 27.568 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 536 | HOH | 0 | -0.048 | -0.028 | 28.310 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 555 | HOH | 0 | -0.007 | -0.007 | 21.035 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 556 | HOH | 0 | -0.039 | -0.029 | 55.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 575 | HOH | 0 | -0.026 | -0.026 | 23.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 591 | HOH | 0 | -0.013 | -0.014 | 34.673 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 592 | HOH | 0 | -0.003 | -0.008 | 35.473 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 594 | HOH | 0 | 0.016 | -0.011 | 1.885 | -0.374 | -0.587 | 3.662 | -2.288 | -1.161 | -0.017 |
331 | A | 595 | HOH | 0 | 0.008 | 0.012 | 41.731 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 596 | HOH | 0 | -0.036 | -0.035 | 4.864 | 1.145 | 1.173 | 0.000 | -0.001 | -0.026 | 0.000 |
333 | B | 17 | HOH | 0 | -0.036 | -0.026 | 15.122 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 298 | HOH | 0 | -0.035 | -0.030 | 15.278 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 436 | HOH | 0 | -0.019 | -0.015 | 7.946 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 462 | HOH | 0 | -0.014 | -0.012 | 10.065 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | C | 58 | HOH | 0 | -0.025 | -0.034 | 49.228 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | C | 59 | HOH | 0 | 0.007 | 0.013 | 38.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | C | 524 | HOH | 0 | 0.028 | 0.026 | 46.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | D | 196 | HOH | 0 | 0.037 | 0.023 | 4.969 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |