![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: PK2M3
Calculation Name: 3HU5-A-Xray33
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3HU5
Chain ID: A
UniProt ID: Q72G28
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 | 328 |
LigandCharge | CYM=-1 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2377108.27693 |
---|---|
FMO2-HF: Nuclear repulsion | 2294663.355992 |
FMO2-HF: Total energy | -82444.920938 |
FMO2-MP2: Total energy | -82674.433379 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F002222/ligand_interaction/ligand_F002222.png)
Ligand Interaction
![ligand interaction](./Kdata/F002222/ligand_interaction/ligand_interaction_F002222.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:5:ACE)
Summations of interaction energy for
fragment #1(A:5: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. |
-0.204 | 0.654 | -0.013 | -0.373 | -0.471 | -0.001 |
Interaction energy analysis for fragmet #1(A:5: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 | 7 | ARG | 1 | 0.831 | 0.922 | 3.841 | 1.577 | 2.434 | -0.013 | -0.364 | -0.480 | -0.001 |
4 | A | 8 | THR | 0 | -0.016 | 0.008 | 6.888 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 9 | VAL | 0 | 0.018 | 0.007 | 10.381 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | ALA | 0 | 0.014 | 0.011 | 12.647 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | LEU | 0 | -0.007 | 0.000 | 16.305 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | ALA | 0 | 0.003 | 0.013 | 19.015 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | ILE | 0 | -0.023 | -0.016 | 22.097 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ILE | 0 | -0.001 | -0.011 | 24.271 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | ASP | -1 | -0.727 | -0.878 | 27.698 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | MET | 0 | -0.074 | -0.020 | 29.394 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | GLN | 0 | -0.037 | -0.039 | 32.035 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | ASN | 0 | 0.066 | 0.027 | 35.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | ASP | -1 | -0.753 | -0.884 | 38.879 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | PHE | 0 | -0.037 | -0.017 | 35.265 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | VAL | 0 | 0.003 | 0.011 | 34.433 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | LEU | 0 | 0.006 | 0.017 | 37.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | PRO | 0 | 0.097 | 0.023 | 40.548 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | GLY | 0 | 0.010 | 0.053 | 43.007 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | ALA | 0 | 0.010 | 0.026 | 41.929 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | PRO | 0 | 0.005 | 0.008 | 43.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | ALA | 0 | -0.071 | -0.053 | 39.947 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | CYS | 0 | -0.038 | 0.020 | 39.235 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | VAL | 0 | -0.007 | 0.002 | 34.398 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | GLU | -1 | -0.714 | -0.840 | 37.139 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | GLY | 0 | -0.035 | -0.011 | 34.858 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | ALA | 0 | 0.058 | 0.043 | 33.040 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | MET | 0 | 0.000 | 0.015 | 33.300 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | GLY | 0 | 0.018 | 0.004 | 34.675 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | THR | 0 | -0.039 | -0.011 | 29.142 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | VAL | 0 | 0.012 | 0.008 | 29.457 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | PRO | 0 | 0.031 | 0.008 | 29.729 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | VAL | 0 | 0.036 | 0.042 | 24.957 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | ILE | 0 | -0.011 | -0.013 | 25.254 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | ALA | 0 | 0.022 | 0.016 | 25.282 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | GLY | 0 | 0.043 | 0.026 | 25.018 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | LEU | 0 | -0.006 | 0.002 | 18.947 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | LEU | 0 | -0.022 | -0.012 | 20.947 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | ALA | 0 | -0.020 | -0.004 | 22.421 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | LYS | 1 | 0.825 | 0.906 | 15.774 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | ALA | 0 | 0.029 | 0.002 | 17.696 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | ARG | 1 | 0.746 | 0.838 | 18.287 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | ALA | 0 | -0.039 | -0.011 | 19.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | GLU | -1 | -0.833 | -0.864 | 14.167 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | GLY | 0 | -0.042 | 0.005 | 14.760 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | TRP | 0 | -0.025 | -0.016 | 12.356 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | MET | 0 | -0.016 | 0.013 | 16.139 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | VAL | 0 | 0.030 | 0.007 | 18.473 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | LEU | 0 | -0.028 | -0.018 | 20.265 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | HIS | 1 | 0.818 | 0.900 | 23.587 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | VAL | 0 | 0.012 | 0.005 | 25.243 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | VAL | 0 | 0.015 | 0.011 | 27.992 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | ARG | 1 | 0.783 | 0.880 | 31.766 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | ALA | 0 | 0.050 | 0.012 | 34.988 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | HIS | 0 | -0.004 | 0.028 | 37.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | ARG | 1 | 0.902 | 0.945 | 38.814 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | ALA | 0 | 0.052 | 0.011 | 43.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | ASP | -1 | -0.788 | -0.874 | 46.315 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | GLY | 0 | 0.041 | 0.020 | 44.941 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | SER | 0 | -0.066 | -0.019 | 44.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | ASP | -1 | -0.804 | -0.876 | 39.187 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | ALA | 0 | 0.054 | 0.050 | 39.479 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | GLU | -1 | -0.759 | -0.860 | 36.190 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | LYS | 1 | 1.058 | 1.015 | 40.435 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | SER | 0 | -0.068 | -0.031 | 40.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | ARG | 1 | 0.850 | 0.887 | 36.929 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | GLU | -1 | -0.834 | -0.875 | 43.983 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | HIS | 0 | 0.009 | 0.001 | 46.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | LEU | 0 | -0.048 | -0.029 | 44.281 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | PHE | 0 | -0.037 | 0.001 | 42.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | LEU | 0 | -0.047 | -0.012 | 48.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | GLU | -1 | -0.976 | -0.959 | 52.205 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | GLY | 0 | -0.003 | 0.012 | 50.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | GLY | 0 | -0.004 | -0.041 | 47.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | GLY | 0 | 0.050 | 0.026 | 45.547 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | LEU | 0 | -0.064 | -0.026 | 38.524 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | CYS | 0 | -0.074 | -0.038 | 37.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | VAL | 0 | 0.032 | 0.033 | 39.839 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | ALA | 0 | 0.009 | 0.009 | 40.116 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | GLY | 0 | 0.009 | 0.013 | 40.416 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | THR | 0 | -0.032 | -0.023 | 42.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | PRO | 0 | 0.074 | 0.036 | 41.682 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | GLY | 0 | 0.012 | 0.017 | 41.203 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | ALA | 0 | -0.046 | -0.010 | 38.376 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | GLU | -1 | -0.871 | -0.918 | 36.997 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | ILE | 0 | -0.048 | -0.017 | 30.726 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | VAL | 0 | 0.039 | 0.020 | 33.306 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | ALA | 0 | 0.028 | 0.017 | 34.130 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | GLY | 0 | -0.049 | -0.014 | 33.377 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | LEU | 0 | -0.037 | -0.019 | 28.145 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | GLU | -1 | -0.761 | -0.829 | 30.105 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | PRO | 0 | 0.003 | -0.003 | 28.464 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | ALA | 0 | 0.009 | 0.027 | 26.815 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | SER | 0 | 0.020 | -0.012 | 28.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | GLY | 0 | 0.001 | 0.016 | 25.931 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | GLU | -1 | -0.740 | -0.810 | 23.849 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | THR | 0 | 0.021 | 0.020 | 23.889 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | VAL | 0 | -0.017 | -0.006 | 26.111 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | LEU | 0 | -0.015 | 0.008 | 26.387 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | VAL | 0 | -0.003 | -0.003 | 28.859 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | LYS | 1 | 0.862 | 0.935 | 29.010 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | THR | 0 | -0.030 | -0.007 | 32.010 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | ARG | 1 | 0.804 | 0.893 | 32.959 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | PHE | 0 | 0.009 | -0.027 | 31.013 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | SER | 0 | -0.020 | -0.038 | 26.634 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | ALA | 0 | 0.041 | 0.003 | 24.942 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | PHE | 0 | 0.003 | 0.014 | 20.292 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | MET | 0 | 0.019 | 0.010 | 26.374 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | GLY | 0 | 0.001 | 0.009 | 29.951 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | THR | 0 | -0.007 | 0.003 | 27.502 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | GLU | -1 | -0.782 | -0.892 | 27.022 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | CYS | 0 | -0.034 | -0.026 | 23.279 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | ASP | -1 | -0.734 | -0.857 | 20.390 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | MET | 0 | -0.065 | -0.039 | 21.037 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | LEU | 0 | -0.023 | -0.002 | 22.332 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | LEU | 0 | 0.016 | -0.010 | 17.499 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | ARG | 1 | 0.973 | 0.992 | 17.148 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | ARG | 1 | 0.871 | 0.951 | 17.443 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | ARG | 1 | 0.848 | 0.921 | 15.543 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | GLY | 0 | 0.021 | 0.020 | 13.631 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | VAL | 0 | -0.040 | -0.019 | 12.182 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | ASP | -1 | -0.691 | -0.815 | 7.929 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | THR | 0 | -0.001 | 0.012 | 9.469 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | LEU | 0 | -0.002 | -0.003 | 12.025 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | LEU | 0 | -0.023 | -0.007 | 14.008 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | VAL | 0 | 0.009 | -0.002 | 17.459 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | SER | 0 | 0.001 | -0.029 | 21.068 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | GLY | 0 | 0.045 | 0.013 | 24.005 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | THR | 0 | -0.025 | -0.018 | 27.682 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | GLN | 0 | 0.068 | 0.041 | 30.528 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | TYR | 0 | -0.017 | -0.070 | 25.725 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | PRO | 0 | -0.035 | -0.005 | 29.131 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | ASN | 0 | 0.002 | 0.019 | 31.424 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | CYM | -1 | -0.803 | -0.779 | 29.319 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | ILE | 0 | -0.044 | 0.018 | 24.879 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | ARG | 1 | 0.880 | 0.904 | 25.104 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | GLY | 0 | -0.007 | -0.005 | 25.657 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | THR | 0 | 0.015 | 0.002 | 22.624 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | ALA | 0 | -0.017 | -0.009 | 21.177 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | VAL | 0 | 0.016 | -0.002 | 20.954 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | ASP | -1 | -0.739 | -0.823 | 22.520 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | ALA | 0 | -0.003 | 0.001 | 18.344 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | PHE | 0 | -0.006 | -0.007 | 17.477 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | ALA | 0 | 0.013 | 0.007 | 18.528 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | LEU | 0 | -0.063 | -0.028 | 19.626 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | ASP | -1 | -0.815 | -0.883 | 14.815 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | TYR | 0 | -0.107 | -0.057 | 13.834 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | ASP | -1 | -0.852 | -0.897 | 9.326 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | VAL | 0 | -0.037 | -0.032 | 12.758 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | VAL | 0 | -0.035 | -0.021 | 13.740 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | VAL | 0 | -0.013 | -0.024 | 16.527 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | VAL | 0 | 0.057 | 0.023 | 18.834 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | THR | 0 | 0.004 | 0.001 | 21.172 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | ASP | -1 | -0.761 | -0.849 | 24.159 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 160 | ALA | 0 | 0.017 | 0.013 | 23.710 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 161 | CYS | 0 | -0.017 | 0.032 | 24.415 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 162 | SER | 0 | 0.022 | 0.005 | 27.328 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 163 | ALA | 0 | 0.042 | 0.030 | 30.974 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 164 | ARG | 1 | 0.887 | 0.915 | 33.624 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 165 | THR | 0 | 0.005 | 0.013 | 36.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 166 | PRO | 0 | 0.102 | 0.039 | 34.355 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 167 | GLY | 0 | 0.056 | 0.031 | 33.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 168 | VAL | 0 | 0.002 | 0.015 | 33.472 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 169 | ALA | 0 | 0.019 | 0.026 | 30.265 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 170 | GLU | -1 | -0.792 | -0.842 | 29.633 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 171 | SER | 0 | -0.026 | -0.005 | 29.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 172 | ASN | 0 | 0.011 | -0.021 | 28.722 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 173 | ILE | 0 | 0.033 | 0.027 | 24.464 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 174 | ASN | 0 | -0.009 | -0.006 | 25.244 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 175 | ASP | -1 | -0.753 | -0.848 | 26.348 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 176 | MET | 0 | -0.019 | -0.014 | 22.742 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 177 | ARG | 1 | 0.850 | 0.923 | 21.413 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 178 | ALA | 0 | -0.026 | 0.011 | 21.808 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 179 | MET | 0 | -0.028 | -0.003 | 22.606 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 180 | GLY | 0 | 0.024 | 0.031 | 18.898 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 181 | ILE | 0 | 0.015 | 0.009 | 17.255 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 182 | THR | 0 | -0.019 | -0.007 | 15.074 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 183 | CYS | 0 | -0.006 | 0.010 | 17.402 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 184 | VAL | 0 | 0.018 | 0.010 | 17.057 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 185 | PRO | 0 | -0.025 | -0.004 | 20.288 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 186 | LEU | 0 | 0.057 | 0.028 | 19.689 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 187 | THR | 0 | -0.024 | -0.019 | 19.418 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 188 | ALA | 0 | 0.013 | 0.027 | 18.249 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 189 | LEU | 0 | 0.024 | 0.012 | 14.659 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 190 | ASP | -1 | -0.749 | -0.839 | 13.362 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 191 | ASP | -1 | -0.812 | -0.868 | 11.895 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 192 | VAL | 0 | -0.090 | -0.040 | 11.708 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 193 | LEU | 0 | -0.045 | -0.032 | 9.572 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 194 | ALA | 0 | 0.044 | 0.034 | 7.491 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 195 | ARG | 1 | 0.850 | 0.928 | 6.962 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 196 | NME | 0 | 0.005 | 0.044 | 4.200 | -0.157 | -0.156 | 0.000 | -0.009 | 0.009 | 0.000 |
193 | A | 207 | HOH | 0 | -0.032 | -0.020 | 43.822 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 208 | HOH | 0 | 0.006 | -0.002 | 44.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 209 | HOH | 0 | -0.006 | -0.015 | 44.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 210 | HOH | 0 | 0.045 | 0.022 | 19.441 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 211 | HOH | 0 | 0.007 | 0.000 | 30.932 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 214 | HOH | 0 | 0.036 | 0.019 | 29.165 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 215 | HOH | 0 | 0.017 | -0.002 | 21.717 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 217 | HOH | 0 | -0.016 | -0.032 | 17.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 218 | HOH | 0 | -0.026 | -0.020 | 46.032 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 219 | HOH | 0 | 0.009 | -0.002 | 30.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 221 | HOH | 0 | -0.025 | -0.024 | 9.905 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 222 | HOH | 0 | -0.006 | -0.006 | 24.210 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 223 | HOH | 0 | 0.005 | 0.004 | 11.986 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 224 | HOH | 0 | -0.030 | -0.028 | 26.839 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 225 | HOH | 0 | 0.003 | -0.004 | 16.827 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 228 | HOH | 0 | -0.011 | -0.018 | 15.057 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 230 | HOH | 0 | -0.024 | -0.016 | 35.589 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 231 | HOH | 0 | 0.010 | 0.013 | 29.377 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 232 | HOH | 0 | 0.021 | 0.014 | 36.215 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 233 | HOH | 0 | 0.002 | 0.006 | 25.614 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 236 | HOH | 0 | -0.050 | -0.038 | 16.274 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 237 | HOH | 0 | 0.019 | 0.014 | 29.052 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 239 | HOH | 0 | 0.048 | 0.044 | 41.165 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 240 | HOH | 0 | 0.020 | 0.007 | 35.277 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 244 | HOH | 0 | -0.051 | -0.028 | 23.773 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 246 | HOH | 0 | -0.027 | -0.020 | 38.923 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 247 | HOH | 0 | -0.038 | -0.024 | 14.769 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 249 | HOH | 0 | -0.064 | -0.059 | 17.343 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 250 | HOH | 0 | -0.009 | -0.009 | 42.312 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 251 | HOH | 0 | -0.022 | -0.023 | 39.026 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 253 | HOH | 0 | 0.041 | 0.025 | 30.588 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 254 | HOH | 0 | -0.012 | -0.012 | 26.649 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 255 | HOH | 0 | -0.010 | -0.020 | 35.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 256 | HOH | 0 | -0.010 | -0.002 | 25.950 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 257 | HOH | 0 | -0.038 | -0.030 | 21.758 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 258 | HOH | 0 | -0.047 | -0.026 | 33.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 259 | HOH | 0 | 0.001 | -0.023 | 40.000 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 261 | HOH | 0 | -0.018 | -0.015 | 12.847 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 262 | HOH | 0 | -0.027 | -0.022 | 26.362 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 265 | HOH | 0 | -0.046 | -0.041 | 10.644 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 266 | HOH | 0 | -0.026 | -0.017 | 42.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 269 | HOH | 0 | -0.007 | -0.011 | 38.934 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 270 | HOH | 0 | -0.052 | -0.036 | 10.846 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 272 | HOH | 0 | 0.025 | 0.022 | 18.563 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 273 | HOH | 0 | -0.030 | -0.027 | 39.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 274 | HOH | 0 | -0.006 | -0.018 | 33.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 275 | HOH | 0 | -0.021 | -0.028 | 33.063 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 276 | HOH | 0 | -0.015 | -0.022 | 15.343 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 277 | HOH | 0 | -0.009 | -0.005 | 28.759 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 278 | HOH | 0 | -0.041 | -0.032 | 22.712 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 279 | HOH | 0 | 0.016 | 0.005 | 29.641 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 281 | HOH | 0 | 0.011 | 0.001 | 15.033 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 282 | HOH | 0 | -0.022 | -0.018 | 29.271 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 283 | HOH | 0 | -0.008 | -0.003 | 44.196 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 285 | HOH | 0 | -0.005 | 0.002 | 37.874 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 286 | HOH | 0 | -0.023 | -0.016 | 37.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 287 | HOH | 0 | 0.016 | 0.030 | 19.346 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 289 | HOH | 0 | -0.044 | -0.031 | 31.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 290 | HOH | 0 | -0.010 | -0.020 | 29.067 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 292 | HOH | 0 | 0.030 | 0.015 | 38.787 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 294 | HOH | 0 | -0.049 | -0.045 | 26.973 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 295 | HOH | 0 | -0.061 | -0.040 | 41.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 296 | HOH | 0 | -0.044 | -0.036 | 24.771 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 297 | HOH | 0 | -0.012 | -0.014 | 13.574 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 300 | HOH | 0 | -0.049 | -0.031 | 24.382 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 301 | HOH | 0 | -0.021 | -0.015 | 25.654 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 302 | HOH | 0 | -0.038 | -0.032 | 37.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 305 | HOH | 0 | -0.027 | -0.016 | 30.496 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 306 | HOH | 0 | 0.016 | 0.042 | 33.198 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 308 | HOH | 0 | 0.015 | -0.007 | 24.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 309 | HOH | 0 | -0.040 | -0.028 | 7.919 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 311 | HOH | 0 | -0.050 | -0.075 | 34.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 315 | HOH | 0 | -0.023 | -0.024 | 30.912 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 316 | HOH | 0 | 0.006 | -0.001 | 40.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 317 | HOH | 0 | -0.002 | -0.009 | 19.477 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 321 | HOH | 0 | 0.004 | -0.028 | 5.669 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 322 | HOH | 0 | -0.086 | -0.062 | 18.322 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 323 | HOH | 0 | -0.013 | -0.019 | 42.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 326 | HOH | 0 | -0.044 | -0.029 | 36.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 327 | HOH | 0 | 0.006 | 0.008 | 29.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 328 | HOH | 0 | -0.040 | -0.027 | 22.556 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 329 | HOH | 0 | -0.020 | -0.021 | 35.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 330 | HOH | 0 | -0.040 | -0.018 | 27.303 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 332 | HOH | 0 | -0.056 | -0.048 | 20.218 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 333 | HOH | 0 | 0.018 | 0.012 | 28.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 335 | HOH | 0 | -0.012 | -0.019 | 35.713 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 337 | HOH | 0 | -0.036 | -0.022 | 44.682 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 339 | HOH | 0 | -0.048 | -0.036 | 15.376 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 341 | HOH | 0 | -0.053 | -0.031 | 35.217 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 343 | HOH | 0 | -0.006 | 0.003 | 30.603 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 344 | HOH | 0 | -0.051 | -0.031 | 21.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 348 | HOH | 0 | 0.016 | 0.011 | 46.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 349 | HOH | 0 | 0.026 | 0.042 | 18.621 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 350 | HOH | 0 | 0.026 | 0.031 | 22.889 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 351 | HOH | 0 | 0.012 | 0.004 | 19.457 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 354 | HOH | 0 | -0.041 | -0.026 | 32.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 355 | HOH | 0 | -0.011 | -0.017 | 22.862 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 356 | HOH | 0 | -0.004 | -0.016 | 23.802 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 358 | HOH | 0 | 0.011 | 0.010 | 38.119 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 359 | HOH | 0 | -0.049 | -0.026 | 18.194 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 361 | HOH | 0 | -0.078 | -0.058 | 47.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 375 | HOH | 0 | -0.007 | -0.014 | 30.097 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 377 | HOH | 0 | 0.001 | -0.002 | 44.961 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 381 | HOH | 0 | -0.041 | -0.032 | 31.511 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 383 | HOH | 0 | -0.022 | -0.028 | 37.733 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 385 | HOH | 0 | -0.022 | -0.013 | 12.174 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 386 | HOH | 0 | -0.021 | -0.016 | 35.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 389 | HOH | 0 | -0.011 | -0.001 | 6.791 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 391 | HOH | 0 | -0.027 | -0.017 | 35.172 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 393 | HOH | 0 | -0.033 | -0.054 | 36.762 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 394 | HOH | 0 | -0.029 | -0.024 | 10.766 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 395 | HOH | 0 | -0.055 | -0.078 | 15.928 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 396 | HOH | 0 | -0.019 | -0.018 | 25.488 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 397 | HOH | 0 | -0.037 | -0.023 | 28.049 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 400 | HOH | 0 | -0.047 | -0.042 | 17.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 431 | HOH | 0 | 0.046 | 0.035 | 27.995 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 432 | HOH | 0 | -0.021 | -0.016 | 32.407 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 434 | HOH | 0 | -0.006 | -0.008 | 37.146 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 435 | HOH | 0 | -0.029 | -0.143 | 32.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 445 | HOH | 0 | -0.019 | -0.017 | 28.204 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 448 | HOH | 0 | -0.059 | -0.036 | 31.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 455 | HOH | 0 | -0.028 | 0.000 | 19.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 457 | HOH | 0 | -0.041 | -0.034 | 32.902 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 458 | HOH | 0 | -0.039 | -0.030 | 46.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 462 | HOH | 0 | -0.078 | -0.087 | 44.849 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 464 | HOH | 0 | -0.034 | -0.023 | 35.730 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 465 | HOH | 0 | -0.035 | -0.027 | 29.507 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 468 | HOH | 0 | 0.006 | 0.000 | 35.170 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 470 | HOH | 0 | 0.034 | 0.031 | 18.520 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 471 | HOH | 0 | -0.057 | -0.048 | 49.338 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 475 | HOH | 0 | 0.033 | 0.034 | 14.153 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 482 | HOH | 0 | -0.021 | -0.025 | 21.738 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 500 | HOH | 0 | 0.050 | 0.072 | 28.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 501 | HOH | 0 | -0.177 | -0.132 | 28.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 241 | HOH | 0 | 0.033 | 0.022 | 32.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 479 | HOH | 0 | -0.059 | -0.042 | 34.338 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |