![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: P2NMR
Calculation Name: 3B5O-A-Xray17
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3B5O
Chain ID: A
UniProt ID: D0VWS1
Base Structure: X-ray
Registration Date: 2018-06-01
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 | 378 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -3366296.487619 |
---|---|
FMO2-HF: Nuclear repulsion | 3265944.669269 |
FMO2-HF: Total energy | -100351.818351 |
FMO2-MP2: Total energy | -100641.627616 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F001767/ligand_interaction/ligand_F001767.png)
Ligand Interaction
![ligand interaction](./Kdata/F001767/ligand_interaction/ligand_interaction_F001767.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:0:GLY)
Summations of interaction energy for
fragment #1(A:0: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. |
-13.691 | -21.736 | 27.733 | -11.69 | -8.001 | -0.039 |
Interaction energy analysis for fragmet #1(A:0: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 | 2 | GLU | -1 | -0.819 | -0.909 | 3.821 | -0.006 | 1.191 | -0.002 | -0.562 | -0.634 | 0.001 |
4 | A | 3 | PHE | 0 | 0.070 | 0.041 | 3.357 | -1.460 | -0.416 | 0.111 | -0.480 | -0.674 | 0.004 |
5 | A | 4 | ASN | 0 | 0.004 | 0.016 | 3.878 | -1.060 | -0.300 | 0.007 | -0.294 | -0.474 | -0.001 |
6 | A | 5 | HIS | 0 | 0.002 | 0.001 | 5.630 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | LEU | 0 | 0.020 | 0.030 | 8.142 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | THR | 0 | 0.040 | 0.011 | 7.358 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | LYS | 1 | 0.888 | 0.971 | 9.627 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | GLN | 0 | 0.010 | -0.005 | 11.592 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | LEU | 0 | -0.016 | -0.005 | 12.042 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | ASN | 0 | 0.025 | 0.005 | 12.550 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | GLN | 0 | 0.036 | 0.026 | 15.673 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LEU | 0 | -0.018 | 0.005 | 17.428 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | LEU | 0 | -0.020 | -0.001 | 18.701 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | ALA | 0 | 0.009 | 0.010 | 19.993 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | GLN | 0 | 0.005 | 0.068 | 21.347 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ASP | -1 | -0.753 | -0.850 | 23.392 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | TYR | 0 | -0.066 | -0.039 | 22.691 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | VAL | 0 | 0.063 | 0.029 | 26.052 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ALA | 0 | -0.027 | -0.005 | 27.698 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | PHE | 0 | 0.035 | 0.014 | 24.324 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | SER | 0 | -0.021 | -0.012 | 26.190 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ILE | 0 | 0.031 | 0.003 | 28.401 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | THR | 0 | 0.002 | 0.007 | 30.545 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | GLU | -1 | -0.795 | -0.864 | 31.398 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | ASN | 0 | 0.032 | 0.028 | 30.365 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | PRO | 0 | 0.016 | 0.005 | 32.373 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | VAL | 0 | 0.046 | 0.021 | 34.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | VAL | 0 | 0.000 | 0.003 | 33.646 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | GLN | 0 | -0.052 | -0.034 | 36.221 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | MET | 0 | -0.044 | 0.018 | 38.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | LEU | 0 | 0.023 | 0.004 | 37.845 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | SER | 0 | -0.030 | 0.006 | 41.769 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | GLN | 0 | -0.025 | -0.013 | 44.175 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ALA | 0 | -0.025 | 0.017 | 43.272 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | SER | 0 | 0.044 | 0.016 | 45.313 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | PHE | 0 | 0.064 | 0.018 | 45.109 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | ALA | 0 | 0.016 | 0.006 | 44.601 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | GLN | 0 | 0.018 | 0.023 | 43.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | ILE | 0 | 0.064 | 0.030 | 39.077 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | ALA | 0 | 0.018 | 0.012 | 39.913 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | TYR | 0 | -0.050 | -0.042 | 40.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | VAL | 0 | 0.002 | -0.003 | 35.963 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | MET | 0 | 0.009 | 0.013 | 33.952 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | GLN | 0 | 0.019 | 0.014 | 36.433 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | GLN | 0 | 0.043 | 0.030 | 36.337 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | TYR | 0 | -0.043 | -0.056 | 27.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | SER | 0 | 0.000 | -0.011 | 32.023 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | ILE | 0 | -0.029 | -0.018 | 32.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | PHE | 0 | 0.010 | -0.003 | 25.264 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | PRO | 0 | 0.040 | 0.018 | 27.330 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LYS | 1 | 0.953 | 0.994 | 28.049 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | GLU | -1 | -0.899 | -0.963 | 29.274 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | LEU | 0 | -0.009 | 0.000 | 23.507 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | VAL | 0 | 0.031 | 0.039 | 24.300 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | GLY | 0 | 0.011 | 0.006 | 25.128 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | PHE | 0 | 0.009 | -0.014 | 23.712 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | THR | 0 | 0.041 | 0.018 | 19.614 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | GLU | -1 | -0.711 | -0.803 | 21.150 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | LEU | 0 | -0.060 | -0.023 | 23.272 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | ALA | 0 | 0.035 | 0.020 | 18.093 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | ARG | 1 | 0.829 | 0.899 | 18.800 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ARG | 1 | 0.826 | 0.884 | 19.795 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | LYS | 1 | 0.822 | 0.904 | 19.159 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ALA | 0 | 0.051 | 0.026 | 15.551 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | LEU | 0 | -0.009 | -0.004 | 16.981 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | GLY | 0 | -0.031 | -0.009 | 19.289 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | ALA | 0 | -0.046 | -0.004 | 16.152 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | GLY | 0 | 0.011 | 0.022 | 16.273 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | TRP | 0 | -0.016 | -0.005 | 11.831 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ASN | 0 | 0.009 | -0.005 | 13.950 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | GLY | 0 | 0.052 | 0.020 | 12.381 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | VAL | 0 | 0.020 | 0.027 | 10.911 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | ALA | 0 | -0.014 | -0.009 | 13.350 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | GLN | 0 | -0.080 | -0.038 | 16.031 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | GLU | -1 | -0.837 | -0.928 | 13.034 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | LEU | 0 | -0.037 | -0.022 | 15.648 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | GLN | 0 | -0.062 | -0.039 | 17.825 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | GLU | -1 | -0.892 | -0.935 | 18.231 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | ASN | 0 | 0.035 | 0.025 | 16.451 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | ILE | 0 | -0.045 | -0.016 | 20.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | ASP | -1 | -0.840 | -0.921 | 23.298 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | GLU | -1 | -0.861 | -0.913 | 21.529 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | GLU | -1 | -0.783 | -0.876 | 23.193 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | MET | 0 | -0.047 | -0.027 | 25.833 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | GLY | 0 | 0.046 | 0.037 | 27.919 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | SER | 0 | -0.032 | -0.003 | 24.835 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | THR | 0 | -0.039 | -0.028 | 24.338 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | THR | 0 | -0.036 | -0.024 | 27.708 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | GLY | 0 | 0.020 | 0.002 | 30.781 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | GLY | 0 | -0.021 | 0.001 | 31.866 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | ILE | 0 | -0.057 | -0.014 | 33.137 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | SER | 0 | -0.006 | -0.008 | 30.474 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | HIS | 0 | 0.086 | 0.011 | 24.687 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | TYR | 0 | -0.043 | -0.040 | 29.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | THR | 0 | -0.012 | 0.002 | 31.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | LEU | 0 | 0.001 | 0.022 | 31.058 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | LEU | 0 | 0.036 | 0.025 | 31.705 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | ALA | 0 | -0.024 | -0.023 | 34.380 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | ASP | -1 | -0.795 | -0.886 | 37.301 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | GLY | 0 | 0.042 | 0.026 | 37.670 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | LEU | 0 | -0.018 | -0.023 | 36.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | GLU | -1 | -0.847 | -0.920 | 39.910 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | GLU | -1 | -0.971 | -0.987 | 42.185 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | GLY | 0 | -0.033 | -0.014 | 42.314 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | LEU | 0 | -0.053 | -0.023 | 40.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | GLY | 0 | 0.021 | 0.021 | 44.751 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | VAL | 0 | -0.076 | -0.034 | 41.713 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | ALA | 0 | 0.022 | 0.004 | 42.563 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | VAL | 0 | 0.050 | 0.021 | 37.414 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | LYS | 1 | 0.842 | 0.981 | 39.053 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | ASN | 0 | -0.075 | -0.045 | 40.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | THR | 0 | -0.013 | -0.028 | 38.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | MET | 0 | -0.012 | -0.009 | 39.490 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | PRO | 0 | 0.025 | 0.007 | 36.442 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | SER | 0 | -0.010 | -0.009 | 38.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | VAL | 0 | 0.001 | -0.009 | 38.678 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | ALA | 0 | 0.027 | 0.020 | 35.947 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | THR | 0 | 0.048 | 0.013 | 33.548 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | SER | 0 | 0.021 | 0.029 | 33.861 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | LYS | 1 | 0.829 | 0.904 | 33.462 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | LEU | 0 | 0.044 | 0.037 | 27.926 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | LEU | 0 | 0.019 | 0.008 | 29.900 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | ARG | 1 | 0.872 | 0.937 | 30.364 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | THR | 0 | -0.005 | 0.001 | 27.731 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | VAL | 0 | 0.049 | 0.030 | 24.656 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | LEU | 0 | -0.002 | 0.010 | 25.710 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | SER | 0 | -0.100 | -0.058 | 26.924 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | LEU | 0 | -0.019 | -0.008 | 22.587 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | PHE | 0 | 0.012 | -0.012 | 20.485 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | ASP | -1 | -0.856 | -0.912 | 23.390 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | ARG | 1 | 0.825 | 0.934 | 21.728 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | GLN | 0 | -0.049 | -0.033 | 16.588 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | VAL | 0 | 0.059 | 0.014 | 14.885 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | ASP | -1 | -0.694 | -0.833 | 12.761 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | TYR | 0 | 0.011 | 0.038 | 14.712 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | VAL | 0 | -0.017 | -0.003 | 17.374 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | LEU | 0 | 0.024 | 0.003 | 12.916 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | GLY | 0 | 0.018 | 0.028 | 13.982 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | ALA | 0 | 0.000 | -0.008 | 14.920 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | THR | 0 | -0.013 | -0.030 | 15.973 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | TYR | 0 | -0.047 | -0.030 | 11.343 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | ALA | 0 | 0.012 | 0.007 | 14.603 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | ILE | 0 | 0.004 | 0.025 | 17.534 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | GLU | -1 | -0.671 | -0.784 | 13.203 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | ALA | 0 | -0.049 | -0.027 | 15.383 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | THR | 0 | 0.000 | -0.015 | 16.986 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | SER | 0 | 0.013 | 0.020 | 19.902 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ILE | 0 | 0.050 | 0.039 | 19.227 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | PRO | 0 | -0.002 | 0.003 | 21.252 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | GLU | -1 | -0.789 | -0.855 | 24.060 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | LEU | 0 | 0.029 | 0.019 | 25.305 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | THR | 0 | 0.016 | 0.007 | 25.811 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | LEU | 0 | -0.026 | -0.011 | 28.021 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | ILE | 0 | -0.017 | -0.003 | 29.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | VAL | 0 | 0.007 | 0.018 | 30.546 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | LYS | 1 | 0.919 | 0.969 | 32.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | LEU | 0 | -0.014 | -0.013 | 34.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | VAL | 0 | 0.018 | 0.002 | 35.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | GLU | -1 | -0.787 | -0.867 | 36.027 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | TRP | 0 | -0.016 | 0.037 | 38.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | LEU | 0 | -0.035 | -0.017 | 39.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | HIS | 0 | 0.011 | 0.018 | 39.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | GLU | -1 | -0.786 | -0.842 | 43.327 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | GLY | 0 | -0.025 | -0.014 | 45.679 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | ALA | 0 | -0.045 | -0.020 | 42.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | ILE | 0 | 0.028 | 0.015 | 35.830 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | PRO | 0 | 0.008 | 0.012 | 39.640 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | LYS | 1 | 0.915 | 0.956 | 37.669 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | ASP | -1 | -0.763 | -0.871 | 36.278 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | LEU | 0 | 0.012 | 0.020 | 33.941 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | GLN | 0 | -0.027 | -0.018 | 33.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | TYR | 0 | -0.010 | 0.001 | 29.315 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | PHE | 0 | 0.017 | 0.002 | 28.113 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | PHE | 0 | 0.047 | 0.013 | 28.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | SER | 0 | 0.015 | -0.006 | 28.172 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | LYS | 1 | 0.730 | 0.872 | 25.120 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | HIS | 0 | -0.061 | -0.030 | 23.057 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | LEU | 0 | -0.070 | -0.032 | 23.329 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | ASP | -1 | -0.901 | -0.929 | 25.567 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | NME | 0 | -0.070 | -0.035 | 24.408 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 187 | ACE | 0 | 0.076 | 0.035 | 14.141 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 188 | ALA | 0 | -0.099 | -0.068 | 9.963 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 189 | GLY | 0 | 0.064 | 0.059 | 9.193 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 190 | LEU | 0 | 0.050 | 0.025 | 10.403 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 191 | ARG | 1 | 0.921 | 0.963 | 5.172 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 192 | THR | 0 | -0.045 | -0.037 | 5.271 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 193 | SER | 0 | 0.056 | 0.047 | 6.195 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 194 | VAL | 0 | 0.031 | 0.001 | 7.965 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 195 | ALA | 0 | -0.041 | -0.007 | 2.525 | -0.265 | 0.215 | 0.908 | -0.627 | -0.761 | 0.000 |
192 | A | 196 | ALA | 0 | -0.023 | -0.012 | 4.082 | -0.173 | 0.030 | 0.000 | -0.052 | -0.152 | 0.000 |
193 | A | 197 | TYR | 0 | -0.015 | 0.003 | 6.011 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 198 | ILE | 0 | -0.003 | 0.032 | 6.308 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 199 | GLN | 0 | -0.001 | 0.005 | 7.107 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 200 | PRO | 0 | 0.040 | 0.013 | 7.607 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 201 | GLU | -1 | -0.869 | -0.933 | 9.872 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 202 | GLU | -1 | -0.887 | -0.935 | 12.208 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 203 | PHE | 0 | -0.030 | -0.024 | 5.946 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 204 | GLY | 0 | 0.035 | 0.021 | 11.678 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 205 | GLU | -1 | -0.761 | -0.867 | 15.296 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 206 | PHE | 0 | -0.013 | 0.007 | 10.967 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 207 | ALA | 0 | -0.001 | -0.016 | 13.996 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 208 | ALA | 0 | 0.011 | 0.016 | 15.294 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 209 | GLY | 0 | 0.050 | 0.030 | 17.572 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 210 | PHE | 0 | -0.015 | -0.004 | 14.967 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 211 | ARG | 1 | 0.869 | 0.919 | 17.586 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 212 | ALA | 0 | -0.004 | 0.004 | 20.360 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 213 | MET | 0 | -0.025 | -0.002 | 20.376 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 214 | ILE | 0 | 0.013 | 0.002 | 19.844 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 215 | ASP | -1 | -0.751 | -0.839 | 22.785 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 216 | ALA | 0 | -0.001 | 0.009 | 25.487 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | MET | 0 | -0.024 | -0.007 | 23.694 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | GLN | 0 | 0.018 | 0.002 | 26.836 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | VAL | 0 | -0.014 | -0.006 | 28.514 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 220 | TRP | 0 | -0.031 | -0.005 | 29.274 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 221 | TRP | 0 | 0.031 | 0.014 | 28.235 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 222 | GLN | 0 | -0.003 | -0.009 | 32.532 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 223 | GLU | -1 | -0.760 | -0.827 | 34.767 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 224 | LEU | 0 | 0.008 | 0.007 | 34.746 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 225 | ALA | 0 | 0.022 | 0.013 | 36.767 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 226 | GLN | 0 | 0.078 | 0.047 | 38.509 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 227 | GLU | -1 | -0.804 | -0.885 | 39.579 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 228 | ALA | 0 | 0.007 | 0.018 | 40.749 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 229 | ILE | 0 | 0.016 | 0.007 | 42.581 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 230 | SER | 0 | -0.046 | -0.010 | 44.702 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 231 | SER | 0 | 0.004 | -0.003 | 46.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 232 | GLU | -1 | -0.916 | -0.947 | 48.536 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 233 | VAL | 0 | -0.095 | -0.029 | 48.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 234 | VAL | 0 | -0.007 | 0.001 | 51.608 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 235 | LEU | 0 | -0.026 | -0.034 | 53.147 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 236 | SER | 0 | -0.031 | -0.024 | 54.416 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 237 | NME | 0 | -0.013 | 0.010 | 55.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 244 | HOH | 0 | -0.062 | -0.063 | 34.113 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 245 | HOH | 0 | 0.019 | 0.016 | 31.808 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 247 | HOH | 0 | -0.012 | -0.007 | 30.305 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 248 | HOH | 0 | -0.029 | -0.028 | 31.229 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 249 | HOH | 0 | -0.011 | -0.015 | 32.739 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 250 | HOH | 0 | -0.042 | -0.034 | 23.566 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 251 | HOH | 0 | -0.010 | -0.010 | 23.749 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 253 | HOH | 0 | -0.006 | -0.002 | 18.252 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 254 | HOH | 0 | 0.001 | -0.001 | 31.399 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 256 | HOH | 0 | 0.043 | 0.038 | 33.701 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 257 | HOH | 0 | 0.039 | 0.030 | 29.923 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 258 | HOH | 0 | -0.043 | -0.043 | 33.433 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 259 | HOH | 0 | -0.022 | -0.015 | 28.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 260 | HOH | 0 | 0.009 | 0.006 | 28.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 261 | HOH | 0 | 0.009 | 0.008 | 37.386 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 262 | HOH | 0 | -0.042 | -0.047 | 22.978 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 264 | HOH | 0 | -0.031 | -0.027 | 17.473 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 265 | HOH | 0 | -0.009 | -0.007 | 21.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 267 | HOH | 0 | -0.049 | -0.033 | 26.850 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 268 | HOH | 0 | -0.047 | -0.045 | 43.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 269 | HOH | 0 | -0.016 | -0.015 | 19.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 270 | HOH | 0 | -0.032 | -0.030 | 44.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 271 | HOH | 0 | 0.001 | -0.011 | 41.025 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 273 | HOH | 0 | 0.003 | -0.011 | 34.225 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 274 | HOH | 0 | -0.033 | -0.022 | 39.608 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 275 | HOH | 0 | -0.042 | -0.032 | 17.993 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 276 | HOH | 0 | -0.020 | -0.005 | 13.615 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 277 | HOH | 0 | 0.023 | 0.016 | 20.596 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 279 | HOH | 0 | -0.015 | -0.015 | 44.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 281 | HOH | 0 | -0.052 | -0.034 | 37.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 282 | HOH | 0 | -0.034 | -0.013 | 44.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 283 | HOH | 0 | -0.034 | -0.026 | 37.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 284 | HOH | 0 | -0.029 | -0.024 | 13.721 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 286 | HOH | 0 | 0.011 | 0.008 | 34.140 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 287 | HOH | 0 | 0.018 | 0.014 | 41.845 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 288 | HOH | 0 | 0.016 | 0.021 | 36.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 289 | HOH | 0 | -0.028 | -0.028 | 24.083 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 290 | HOH | 0 | 0.013 | 0.000 | 45.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 291 | HOH | 0 | -0.048 | -0.034 | 31.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 292 | HOH | 0 | -0.036 | -0.027 | 16.851 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 293 | HOH | 0 | -0.036 | -0.031 | 38.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 295 | HOH | 0 | 0.011 | -0.007 | 26.989 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 296 | HOH | 0 | -0.009 | -0.001 | 26.646 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 297 | HOH | 0 | -0.050 | -0.051 | 28.098 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 299 | HOH | 0 | -0.040 | -0.025 | 22.807 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 300 | HOH | 0 | 0.004 | 0.003 | 19.554 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 301 | HOH | 0 | 0.048 | 0.038 | 14.274 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 302 | HOH | 0 | -0.051 | -0.039 | 5.260 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 303 | HOH | 0 | -0.044 | -0.031 | 31.875 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 304 | HOH | 0 | -0.018 | -0.002 | 27.894 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 305 | HOH | 0 | 0.010 | 0.011 | 30.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 306 | HOH | 0 | -0.016 | -0.009 | 24.059 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 307 | HOH | 0 | -0.022 | -0.023 | 21.082 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 310 | HOH | 0 | -0.010 | -0.014 | 45.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 311 | HOH | 0 | -0.026 | -0.016 | 38.930 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 312 | HOH | 0 | -0.063 | -0.051 | 44.231 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 313 | HOH | 0 | 0.001 | -0.002 | 44.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 314 | HOH | 0 | -0.018 | -0.005 | 37.737 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 315 | HOH | 0 | -0.019 | -0.012 | 17.827 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 318 | HOH | 0 | -0.012 | -0.005 | 40.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 319 | HOH | 0 | -0.008 | -0.015 | 15.862 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 320 | HOH | 0 | 0.022 | 0.015 | 30.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 322 | HOH | 0 | -0.039 | -0.027 | 36.257 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 323 | HOH | 0 | -0.087 | -0.064 | 43.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 324 | HOH | 0 | -0.068 | -0.054 | 36.776 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 325 | HOH | 0 | -0.072 | -0.090 | 20.474 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 327 | HOH | 0 | -0.026 | -0.028 | 48.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 328 | HOH | 0 | -0.018 | 0.013 | 2.675 | -3.579 | -2.512 | 0.452 | -0.764 | -0.756 | 0.009 |
302 | A | 329 | HOH | 0 | 0.042 | 0.023 | 26.666 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 330 | HOH | 0 | -0.053 | -0.040 | 18.560 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 332 | HOH | 0 | -0.028 | -0.018 | 8.695 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 334 | HOH | 0 | -0.043 | -0.027 | 22.340 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 335 | HOH | 0 | -0.054 | -0.038 | 25.605 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 336 | HOH | 0 | -0.025 | -0.008 | 26.592 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 337 | HOH | 0 | -0.044 | -0.033 | 10.383 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 338 | HOH | 0 | -0.029 | -0.030 | 34.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 340 | HOH | 0 | -0.044 | -0.029 | 25.644 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 342 | HOH | 0 | -0.022 | -0.027 | 36.982 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 344 | HOH | 0 | -0.047 | -0.041 | 15.156 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 346 | HOH | 0 | 0.026 | 0.027 | 54.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 348 | HOH | 0 | -0.062 | -0.047 | 19.129 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 349 | HOH | 0 | -0.047 | -0.040 | 4.962 | -0.477 | -0.455 | -0.001 | -0.001 | -0.020 | 0.000 |
316 | A | 351 | HOH | 0 | -0.029 | -0.020 | 42.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 352 | HOH | 0 | -0.048 | -0.048 | 35.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 354 | HOH | 0 | -0.032 | -0.031 | 33.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 355 | HOH | 0 | -0.010 | -0.006 | 36.688 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 356 | HOH | 0 | 0.014 | 0.020 | 29.514 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 357 | HOH | 0 | -0.049 | -0.030 | 23.967 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 359 | HOH | 0 | -0.023 | -0.022 | 38.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 360 | HOH | 0 | -0.035 | -0.025 | 42.088 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 362 | HOH | 0 | -0.063 | -0.063 | 37.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 363 | HOH | 0 | -0.026 | -0.023 | 35.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 364 | HOH | 0 | -0.061 | -0.046 | 39.815 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 365 | HOH | 0 | 0.022 | 0.017 | 48.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 370 | HOH | 0 | -0.023 | -0.026 | 26.147 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 371 | HOH | 0 | -0.007 | -0.007 | 45.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 373 | HOH | 0 | 0.026 | 0.034 | 38.192 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 376 | HOH | 0 | 0.013 | -0.004 | 11.944 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 378 | HOH | 0 | -0.026 | -0.026 | 11.188 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 379 | HOH | 0 | -0.035 | -0.023 | 8.371 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 381 | HOH | 0 | 0.024 | 0.017 | 53.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 383 | HOH | 0 | -0.085 | -0.104 | 21.855 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 390 | HOH | 0 | 0.015 | 0.009 | 31.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 391 | HOH | 0 | -0.031 | -0.029 | 34.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 394 | HOH | 0 | -0.010 | -0.010 | 24.791 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 395 | HOH | 0 | -0.025 | -0.017 | 27.669 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 397 | HOH | 0 | 0.012 | 0.004 | 19.789 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 402 | HOH | 0 | 0.010 | 0.033 | 22.487 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 405 | HOH | 0 | -0.051 | -0.054 | 26.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 407 | HOH | 0 | 0.022 | 0.007 | 13.506 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 408 | HOH | 0 | 0.006 | -0.009 | 14.867 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 412 | HOH | 0 | -0.028 | -0.014 | 27.708 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 415 | HOH | 0 | -0.012 | -0.027 | 1.582 | -2.363 | -10.255 | 16.112 | -5.573 | -2.647 | -0.019 |
347 | A | 416 | HOH | 0 | -0.036 | -0.024 | 10.550 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 417 | HOH | 0 | 0.032 | 0.030 | 23.484 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 425 | HOH | 0 | 0.001 | -0.010 | 16.153 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 427 | HOH | 0 | 0.030 | 0.022 | 1.864 | -4.468 | -9.394 | 10.146 | -3.337 | -1.883 | -0.033 |
351 | A | 428 | HOH | 0 | -0.065 | -0.040 | 50.613 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 429 | HOH | 0 | 0.015 | 0.016 | 46.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 430 | HOH | 0 | 0.038 | 0.027 | 38.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 431 | HOH | 0 | -0.093 | -0.073 | 41.825 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 438 | HOH | 0 | -0.056 | -0.060 | 4.841 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 439 | HOH | 0 | -0.042 | -0.031 | 26.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 440 | HOH | 0 | -0.043 | -0.031 | 24.916 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 445 | HOH | 0 | 0.011 | 0.020 | 26.204 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 447 | HOH | 0 | -0.034 | -0.033 | 15.525 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 449 | HOH | 0 | -0.048 | -0.023 | 46.873 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 450 | HOH | 0 | -0.010 | -0.014 | 46.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 451 | HOH | 0 | -0.027 | -0.023 | 47.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 454 | HOH | 0 | -0.029 | -0.018 | 9.850 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 457 | HOH | 0 | -0.042 | -0.030 | 19.563 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 461 | HOH | 0 | -0.052 | -0.030 | 34.664 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 463 | HOH | 0 | -0.033 | -0.046 | 10.887 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 465 | HOH | 0 | -0.039 | -0.027 | 21.024 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 467 | HOH | 0 | -0.024 | -0.017 | 45.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 468 | HOH | 0 | -0.111 | -0.088 | 41.864 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 471 | HOH | 0 | -0.037 | -0.023 | 36.822 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 472 | HOH | 0 | -0.043 | -0.045 | 30.085 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 473 | HOH | 0 | -0.039 | -0.022 | 44.058 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 474 | HOH | 0 | -0.005 | 0.016 | 29.166 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 477 | HOH | 0 | -0.026 | -0.009 | 12.353 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 478 | HOH | 0 | 0.019 | 0.047 | 24.943 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 479 | HOH | 0 | -0.004 | -0.006 | 8.993 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 480 | HOH | 0 | -0.034 | -0.028 | 41.263 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 481 | HOH | 0 | -0.030 | -0.023 | 24.127 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |