![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: X1NQZ
Calculation Name: 3FCN-A-Xray26
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3FCN
Chain ID: A
UniProt ID: Q2RPE2
Base Structure: X-ray
Registration Date: 2018-07-26
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 | 338 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1960443.452174 |
---|---|
FMO2-HF: Nuclear repulsion | 1883617.649714 |
FMO2-HF: Total energy | -76825.802459 |
FMO2-MP2: Total energy | -77044.112912 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F001997/ligand_interaction/ligand_F001997.png)
Ligand Interaction
![ligand interaction](./Kdata/F001997/ligand_interaction/ligand_interaction_F001997.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:3:ACE)
Summations of interaction energy for
fragment #1(A:3:ACE)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
2.372 | 3.313 | -0.003 | -0.444 | -0.496 | 0 |
Interaction energy analysis for fragmet #1(A:3:ACE)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 5 | HIS | 0 | -0.015 | 0.012 | 3.850 | 1.026 | 1.798 | -0.011 | -0.353 | -0.409 | 0.000 |
4 | A | 6 | LYS | 1 | 0.912 | 0.963 | 6.224 | 0.906 | 0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | THR | 0 | 0.009 | -0.006 | 9.199 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | TYR | 0 | 0.014 | 0.012 | 12.965 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | GLU | -1 | -0.686 | -0.798 | 15.437 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ALA | 0 | -0.003 | 0.012 | 12.167 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | ASP | -1 | -0.698 | -0.819 | 10.324 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | LEU | 0 | 0.080 | 0.053 | 11.987 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | PHE | 0 | -0.012 | 0.003 | 11.474 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | VAL | 0 | 0.000 | -0.008 | 6.530 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | TRP | 0 | -0.001 | 0.015 | 9.708 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | CYS | 0 | -0.045 | -0.013 | 11.605 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLN | 0 | -0.024 | -0.014 | 9.778 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | GLN | 0 | 0.025 | 0.001 | 5.006 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | GLN | 0 | -0.025 | -0.014 | 9.381 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ALA | 0 | 0.040 | 0.038 | 12.907 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ASP | -1 | -0.723 | -0.791 | 9.575 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLY | 0 | -0.014 | -0.002 | 11.988 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | LEU | 0 | 0.005 | 0.005 | 12.994 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ARG | 1 | 0.791 | 0.864 | 15.137 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ALA | 0 | -0.036 | -0.010 | 13.596 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | LEU | 0 | 0.002 | -0.008 | 15.723 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | SER | 0 | 0.015 | 0.031 | 18.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ARG | 1 | 0.849 | 0.931 | 17.886 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | SER | 0 | -0.026 | 0.009 | 18.275 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | ARG | 1 | 0.947 | 0.985 | 20.099 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | ARG | 1 | 0.847 | 0.950 | 23.316 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ASP | -1 | -0.889 | -0.933 | 26.272 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | LEU | 0 | -0.013 | 0.003 | 22.345 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | PRO | 0 | -0.001 | 0.004 | 26.852 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | ASP | -1 | -0.797 | -0.887 | 28.427 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ASP | -1 | -0.840 | -0.855 | 30.055 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | LEU | 0 | -0.078 | -0.022 | 24.312 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ASP | -1 | -0.699 | -0.817 | 26.031 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | LEU | 0 | -0.024 | -0.025 | 20.643 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | GLU | -1 | -0.719 | -0.798 | 20.858 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | HIS | 0 | 0.055 | 0.034 | 21.547 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ILE | 0 | -0.013 | 0.000 | 20.295 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ALA | 0 | -0.028 | -0.018 | 17.257 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | GLU | -1 | -0.783 | -0.836 | 18.176 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | GLU | -1 | -0.747 | -0.852 | 20.370 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | ILE | 0 | -0.046 | -0.011 | 15.925 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | GLU | -1 | -0.786 | -0.881 | 15.279 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ASP | -1 | -0.793 | -0.831 | 16.909 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | MET | 0 | 0.031 | 0.015 | 18.719 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | GLY | 0 | 0.081 | 0.036 | 15.890 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ARG | 1 | 0.843 | 0.925 | 16.590 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | SER | 0 | 0.013 | 0.019 | 18.601 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | GLU | -1 | -0.710 | -0.809 | 17.870 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | LEU | 0 | -0.012 | 0.007 | 16.123 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | ARG | 1 | 0.762 | 0.860 | 18.907 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | GLU | -1 | -0.861 | -0.934 | 22.457 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | ALA | 0 | 0.064 | 0.029 | 20.124 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | THR | 0 | -0.047 | -0.021 | 20.967 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | SER | 0 | -0.045 | -0.021 | 23.192 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | LEU | 0 | 0.036 | 0.030 | 24.580 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | VAL | 0 | 0.021 | 0.015 | 22.889 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ARG | 1 | 0.775 | 0.841 | 26.199 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLN | 0 | -0.074 | -0.047 | 28.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | ILE | 0 | 0.051 | 0.034 | 27.483 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | CYS | 0 | -0.031 | -0.016 | 28.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | VAL | 0 | -0.043 | -0.012 | 31.445 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ARG | 1 | 0.823 | 0.892 | 34.326 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | VAL | 0 | 0.017 | 0.029 | 32.221 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ILE | 0 | -0.010 | -0.005 | 33.461 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | MET | 0 | -0.021 | -0.006 | 36.999 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ALA | 0 | 0.035 | 0.026 | 38.897 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | MET | 0 | -0.058 | -0.003 | 36.606 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | SER | 0 | -0.015 | -0.004 | 40.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ALA | 0 | -0.013 | 0.012 | 43.176 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | PRO | 0 | 0.028 | 0.033 | 43.522 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | GLU | -1 | -0.877 | -0.952 | 44.532 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | ALA | 0 | -0.013 | 0.010 | 45.253 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | PRO | 0 | 0.059 | 0.025 | 46.273 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ASP | -1 | -0.816 | -0.883 | 44.617 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | ARG | 1 | 0.847 | 0.921 | 40.272 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ALA | 0 | -0.024 | 0.021 | 41.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | ARG | 1 | 0.914 | 0.944 | 41.310 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | TRP | 0 | -0.031 | -0.033 | 38.567 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ARG | 1 | 0.915 | 0.949 | 36.975 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | SER | 0 | -0.039 | -0.034 | 36.182 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | GLU | -1 | -0.744 | -0.830 | 35.822 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | VAL | 0 | 0.004 | -0.003 | 31.674 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | VAL | 0 | -0.004 | 0.012 | 31.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | SER | 0 | -0.031 | 0.011 | 31.255 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | TRP | 0 | -0.027 | -0.042 | 29.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | HIS | 0 | -0.010 | 0.025 | 25.568 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | ASN | 0 | 0.056 | 0.020 | 26.310 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | LEU | 0 | 0.017 | 0.025 | 26.039 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | LEU | 0 | -0.035 | -0.019 | 21.937 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | LEU | 0 | -0.017 | 0.002 | 21.933 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ASP | -1 | -0.831 | -0.885 | 21.331 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | THR | 0 | -0.039 | -0.005 | 20.145 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ILE | 0 | -0.017 | -0.008 | 16.715 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | THR | 0 | -0.012 | -0.007 | 12.605 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | PRO | 0 | 0.065 | 0.026 | 10.708 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | GLY | 0 | 0.016 | 0.003 | 9.360 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | MET | 0 | -0.051 | 0.006 | 9.999 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | ILE | 0 | 0.018 | 0.030 | 13.365 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | ASP | -1 | -0.870 | -0.922 | 11.517 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ARG | 1 | 0.764 | 0.886 | 12.930 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | ILE | 0 | 0.022 | 0.032 | 15.620 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | ASP | -1 | -0.756 | -0.876 | 18.874 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | ILE | 0 | 0.030 | 0.001 | 21.134 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | GLY | 0 | 0.011 | 0.011 | 23.834 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | VAL | 0 | -0.046 | -0.017 | 24.402 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ILE | 0 | -0.004 | 0.010 | 22.743 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | TRP | 0 | 0.028 | 0.007 | 26.848 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ARG | 1 | 0.933 | 0.981 | 29.405 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | ARG | 1 | 0.896 | 0.924 | 29.638 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | ALA | 0 | 0.106 | 0.039 | 30.959 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | VAL | 0 | 0.029 | 0.018 | 32.705 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | SER | 0 | -0.052 | -0.032 | 34.943 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | GLU | -1 | -0.693 | -0.775 | 33.448 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | ALA | 0 | 0.059 | 0.040 | 36.635 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | LYS | 1 | 0.902 | 0.945 | 38.345 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | ALA | 0 | 0.021 | 0.020 | 40.435 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ALA | 0 | 0.037 | 0.029 | 40.324 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | LEU | 0 | 0.006 | -0.009 | 41.317 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ILE | 0 | -0.002 | 0.013 | 44.198 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | GLU | -1 | -0.928 | -0.931 | 45.422 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ILE | 0 | -0.049 | -0.019 | 44.689 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ASN | 0 | -0.028 | 0.001 | 48.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | VAL | 0 | 0.000 | 0.014 | 46.031 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | ALA | 0 | 0.000 | 0.014 | 46.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | PRO | 0 | 0.021 | 0.010 | 42.684 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | GLN | 0 | 0.121 | 0.088 | 39.943 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ALA | 0 | 0.044 | 0.075 | 43.328 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | GLY | 0 | 0.016 | 0.007 | 42.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | LEU | 0 | 0.011 | 0.033 | 37.071 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | SER | 0 | 0.055 | 0.029 | 35.212 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | PHE | 0 | -0.051 | -0.031 | 33.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | GLN | 0 | -0.010 | -0.007 | 31.132 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | ALA | 0 | 0.041 | 0.038 | 27.486 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | PRO | 0 | -0.035 | 0.003 | 29.471 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | LEU | 0 | -0.013 | -0.004 | 27.615 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | PRO | 0 | 0.049 | 0.022 | 22.368 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | ALA | 0 | 0.016 | -0.007 | 20.197 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | ASP | -1 | -0.765 | -0.886 | 18.661 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | HIS | 0 | -0.057 | 0.001 | 21.347 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | PHE | 0 | -0.034 | -0.045 | 24.436 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | LEU | 0 | 0.004 | -0.004 | 18.329 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | ASP | -1 | -0.729 | -0.815 | 22.204 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | GLU | -1 | -0.770 | -0.881 | 21.815 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | ASP | -1 | -0.780 | -0.846 | 24.977 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | PHE | 0 | -0.074 | -0.025 | 27.011 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | ASP | -1 | -0.763 | -0.872 | 28.682 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | TYR | 0 | -0.018 | -0.041 | 32.459 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ASP | -1 | -0.804 | -0.885 | 34.284 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ALA | 0 | 0.015 | 0.018 | 34.202 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | THR | 0 | -0.003 | 0.010 | 31.508 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | VAL | 0 | 0.010 | -0.004 | 33.991 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | ALA | 0 | -0.048 | 0.000 | 37.146 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ARG | 1 | 0.962 | 0.978 | 30.265 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | LEU | 0 | -0.015 | -0.001 | 32.560 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | GLY | 0 | -0.003 | 0.003 | 36.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | PRO | 0 | -0.044 | -0.019 | 40.459 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | NME | 0 | -0.013 | 0.020 | 42.768 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | HOH | 0 | -0.011 | -0.026 | 11.900 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | HOH | 0 | 0.007 | 0.003 | 8.194 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | HOH | 0 | -0.021 | -0.026 | 23.886 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 169 | HOH | 0 | -0.016 | -0.031 | 47.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 171 | HOH | 0 | 0.030 | 0.033 | 38.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 175 | HOH | 0 | -0.062 | -0.049 | 24.605 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 177 | HOH | 0 | 0.001 | 0.027 | 25.586 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 184 | HOH | 0 | -0.010 | -0.009 | 24.114 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 185 | HOH | 0 | -0.080 | -0.095 | 27.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 186 | HOH | 0 | -0.042 | -0.029 | 41.209 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 187 | HOH | 0 | -0.010 | -0.020 | 42.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 189 | HOH | 0 | 0.023 | 0.031 | 21.939 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 191 | HOH | 0 | -0.039 | -0.032 | 37.498 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 193 | HOH | 0 | -0.027 | -0.032 | 24.092 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 196 | HOH | 0 | -0.086 | -0.067 | 27.263 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 197 | HOH | 0 | 0.016 | 0.019 | 21.786 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 202 | HOH | 0 | -0.024 | -0.017 | 3.496 | 0.424 | 0.593 | 0.008 | -0.091 | -0.087 | 0.000 |
178 | A | 205 | HOH | 0 | -0.039 | -0.032 | 20.911 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 207 | HOH | 0 | -0.067 | -0.052 | 24.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 208 | HOH | 0 | -0.035 | -0.036 | 33.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 209 | HOH | 0 | -0.055 | -0.038 | 9.792 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 210 | HOH | 0 | -0.021 | -0.041 | 34.028 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 211 | HOH | 0 | -0.004 | -0.009 | 9.854 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 212 | HOH | 0 | 0.024 | 0.037 | 17.151 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 214 | HOH | 0 | -0.040 | -0.038 | 32.175 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 215 | HOH | 0 | 0.005 | 0.000 | 23.969 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 216 | HOH | 0 | -0.024 | -0.010 | 27.041 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 217 | HOH | 0 | -0.025 | -0.018 | 29.547 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 218 | HOH | 0 | -0.035 | -0.030 | 30.084 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 219 | HOH | 0 | -0.047 | -0.033 | 38.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 220 | HOH | 0 | -0.035 | -0.052 | 22.996 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 222 | HOH | 0 | 0.011 | 0.008 | 45.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 223 | HOH | 0 | 0.028 | -0.009 | 41.147 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 225 | HOH | 0 | 0.038 | 0.023 | 15.775 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 226 | HOH | 0 | -0.021 | -0.015 | 41.272 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 227 | HOH | 0 | 0.018 | 0.009 | 10.535 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 228 | HOH | 0 | 0.053 | 0.040 | 39.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 229 | HOH | 0 | -0.059 | -0.032 | 24.270 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 231 | HOH | 0 | -0.081 | -0.081 | 20.720 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 232 | HOH | 0 | -0.025 | -0.012 | 17.021 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 233 | HOH | 0 | 0.010 | 0.015 | 16.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 234 | HOH | 0 | -0.014 | -0.017 | 22.760 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 235 | HOH | 0 | -0.025 | -0.014 | 31.227 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 239 | HOH | 0 | -0.044 | -0.040 | 39.205 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 240 | HOH | 0 | -0.025 | -0.015 | 23.194 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 241 | HOH | 0 | -0.045 | -0.039 | 53.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 242 | HOH | 0 | -0.031 | -0.023 | 51.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 246 | HOH | 0 | -0.035 | -0.014 | 9.919 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 263 | HOH | 0 | -0.072 | -0.055 | 28.913 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 268 | HOH | 0 | -0.031 | -0.036 | 26.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 271 | HOH | 0 | -0.009 | -0.001 | 42.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 276 | HOH | 0 | 0.014 | 0.023 | 25.954 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 277 | HOH | 0 | -0.004 | -0.014 | 42.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 279 | HOH | 0 | -0.044 | -0.021 | 25.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 280 | HOH | 0 | 0.071 | 0.077 | 32.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 281 | HOH | 0 | -0.020 | -0.009 | 14.270 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 284 | HOH | 0 | 0.014 | 0.006 | 40.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 285 | HOH | 0 | -0.067 | -0.111 | 23.559 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 286 | HOH | 0 | -0.061 | -0.042 | 44.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 296 | HOH | 0 | -0.013 | -0.002 | 19.175 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 297 | HOH | 0 | -0.089 | -0.079 | 34.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 300 | HOH | 0 | -0.034 | -0.032 | 28.752 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 301 | HOH | 0 | -0.010 | -0.024 | 9.461 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 303 | HOH | 0 | -0.040 | -0.028 | 29.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 304 | HOH | 0 | -0.029 | -0.022 | 30.051 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 305 | HOH | 0 | -0.036 | -0.040 | 29.478 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 306 | HOH | 0 | -0.001 | -0.009 | 19.922 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 307 | HOH | 0 | 0.012 | 0.000 | 20.404 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 308 | HOH | 0 | -0.027 | -0.023 | 26.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 309 | HOH | 0 | -0.045 | -0.032 | 39.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 310 | HOH | 0 | -0.036 | -0.021 | 36.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 311 | HOH | 0 | -0.022 | -0.009 | 11.164 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 312 | HOH | 0 | -0.007 | -0.005 | 29.450 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 313 | HOH | 0 | -0.012 | -0.014 | 39.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 314 | HOH | 0 | 0.030 | 0.023 | 19.945 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 315 | HOH | 0 | 0.037 | 0.023 | 15.917 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 316 | HOH | 0 | -0.077 | -0.055 | 18.093 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 317 | HOH | 0 | -0.026 | -0.017 | 20.101 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 319 | HOH | 0 | 0.035 | 0.024 | 22.074 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 320 | HOH | 0 | 0.014 | 0.015 | 36.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 321 | HOH | 0 | -0.025 | -0.037 | 8.331 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 322 | HOH | 0 | -0.018 | -0.012 | 25.045 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 323 | HOH | 0 | -0.018 | -0.019 | 17.504 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 324 | HOH | 0 | -0.053 | -0.040 | 48.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 325 | HOH | 0 | -0.025 | -0.017 | 20.188 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 326 | HOH | 0 | -0.049 | -0.041 | 49.994 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 327 | HOH | 0 | -0.059 | -0.042 | 17.410 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 329 | HOH | 0 | -0.040 | -0.027 | 13.779 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 331 | HOH | 0 | -0.012 | -0.002 | 27.481 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 332 | HOH | 0 | -0.050 | -0.040 | 17.168 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 334 | HOH | 0 | 0.014 | 0.016 | 39.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 335 | HOH | 0 | -0.018 | -0.033 | 40.095 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 337 | HOH | 0 | 0.017 | 0.007 | 14.124 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 338 | HOH | 0 | 0.006 | 0.000 | 17.391 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 341 | HOH | 0 | -0.069 | -0.049 | 22.377 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 342 | HOH | 0 | -0.012 | -0.010 | 29.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 343 | HOH | 0 | -0.035 | -0.027 | 28.084 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 344 | HOH | 0 | -0.025 | -0.024 | 22.155 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 345 | HOH | 0 | -0.040 | -0.027 | 12.643 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 346 | HOH | 0 | -0.005 | 0.005 | 12.671 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 347 | HOH | 0 | -0.027 | -0.021 | 14.756 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 348 | HOH | 0 | -0.023 | -0.027 | 14.047 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 350 | HOH | 0 | 0.003 | 0.020 | 43.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 351 | HOH | 0 | -0.051 | -0.024 | 21.867 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 352 | HOH | 0 | -0.076 | -0.053 | 24.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 353 | HOH | 0 | 0.020 | 0.017 | 22.379 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 354 | HOH | 0 | -0.032 | -0.025 | 39.202 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 355 | HOH | 0 | -0.003 | -0.009 | 18.004 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 356 | HOH | 0 | 0.005 | 0.023 | 20.175 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 357 | HOH | 0 | 0.016 | 0.013 | 48.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 359 | HOH | 0 | -0.064 | -0.072 | 22.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 360 | HOH | 0 | -0.008 | -0.011 | 20.087 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 362 | HOH | 0 | -0.037 | -0.035 | 36.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 363 | HOH | 0 | -0.002 | -0.026 | 19.109 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 364 | HOH | 0 | 0.021 | 0.020 | 36.434 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 366 | HOH | 0 | 0.006 | 0.000 | 26.849 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 367 | HOH | 0 | -0.030 | -0.029 | 26.496 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 369 | HOH | 0 | -0.015 | -0.016 | 34.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 372 | HOH | 0 | -0.057 | -0.037 | 22.559 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 373 | HOH | 0 | 0.015 | 0.011 | 16.837 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 374 | HOH | 0 | -0.006 | -0.019 | 33.337 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 375 | HOH | 0 | -0.004 | -0.012 | 40.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 376 | HOH | 0 | 0.030 | 0.031 | 33.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 377 | HOH | 0 | 0.020 | 0.011 | 34.739 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 380 | HOH | 0 | -0.057 | -0.047 | 25.184 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 381 | HOH | 0 | -0.059 | -0.045 | 46.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 382 | HOH | 0 | -0.049 | -0.043 | 44.077 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 384 | HOH | 0 | 0.044 | 0.028 | 34.950 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 385 | HOH | 0 | -0.059 | -0.040 | 27.349 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 386 | HOH | 0 | 0.023 | 0.011 | 24.383 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 388 | HOH | 0 | 0.001 | 0.020 | 33.888 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 389 | HOH | 0 | -0.049 | -0.051 | 21.640 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 391 | HOH | 0 | -0.038 | -0.039 | 40.153 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 393 | HOH | 0 | -0.032 | -0.027 | 19.564 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 394 | HOH | 0 | -0.044 | -0.022 | 44.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 398 | HOH | 0 | 0.031 | 0.019 | 34.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 399 | HOH | 0 | -0.025 | -0.030 | 17.944 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 400 | HOH | 0 | -0.069 | -0.068 | 19.699 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 401 | HOH | 0 | -0.025 | -0.034 | 7.563 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 402 | HOH | 0 | 0.005 | -0.002 | 25.660 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 403 | HOH | 0 | -0.022 | -0.038 | 15.565 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 406 | HOH | 0 | -0.069 | -0.048 | 36.266 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 407 | HOH | 0 | -0.039 | -0.031 | 44.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 409 | HOH | 0 | -0.003 | 0.006 | 35.029 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 410 | HOH | 0 | -0.054 | -0.035 | 36.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 413 | HOH | 0 | 0.028 | 0.020 | 49.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 418 | HOH | 0 | 0.017 | -0.007 | 46.753 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 419 | HOH | 0 | -0.009 | -0.012 | 34.340 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 421 | HOH | 0 | -0.055 | -0.043 | 46.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 422 | HOH | 0 | -0.012 | -0.015 | 45.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 425 | HOH | 0 | 0.049 | 0.030 | 32.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 426 | HOH | 0 | -0.032 | -0.024 | 35.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 427 | HOH | 0 | -0.046 | -0.040 | 8.196 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 428 | HOH | 0 | 0.030 | 0.018 | 7.021 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 429 | HOH | 0 | -0.025 | -0.018 | 11.527 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 431 | HOH | 0 | -0.006 | -0.020 | 25.705 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 432 | HOH | 0 | -0.055 | -0.042 | 20.249 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 433 | HOH | 0 | -0.035 | -0.022 | 21.917 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 434 | HOH | 0 | -0.040 | -0.028 | 27.105 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 435 | HOH | 0 | 0.006 | 0.002 | 27.787 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 436 | HOH | 0 | -0.065 | -0.074 | 32.342 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 437 | HOH | 0 | -0.040 | -0.028 | 21.403 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 438 | HOH | 0 | -0.022 | -0.032 | 13.018 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 440 | HOH | 0 | 0.011 | 0.013 | 10.698 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 443 | HOH | 0 | 0.023 | 0.028 | 54.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 444 | HOH | 0 | 0.034 | 0.044 | 44.949 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 445 | HOH | 0 | -0.014 | -0.028 | 42.132 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 446 | HOH | 0 | -0.032 | -0.032 | 12.964 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 447 | HOH | 0 | -0.042 | -0.039 | 47.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 448 | HOH | 0 | -0.063 | -0.031 | 21.407 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 449 | HOH | 0 | -0.010 | -0.017 | 40.002 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 450 | HOH | 0 | -0.045 | -0.044 | 19.216 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 452 | HOH | 0 | 0.026 | 0.026 | 32.618 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 455 | HOH | 0 | -0.047 | -0.030 | 28.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 457 | HOH | 0 | -0.032 | -0.024 | 17.257 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 460 | HOH | 0 | -0.081 | -0.059 | 20.283 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 461 | HOH | 0 | -0.168 | -0.145 | 43.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 462 | HOH | 0 | -0.032 | -0.037 | 28.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |