![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: P5J8Z
Calculation Name: 2EW0-A-Xray19
Preferred Name:
Target Type:
Ligand Name: sulfate ion
ligand 3-letter code: SO4
PDB ID: 2EW0
Chain ID: A
UniProt ID: Q6FF54
Base Structure: X-ray
Registration Date: 2018-06-04
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 | 309 |
LigandCharge | SO4=-2 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2257235.189039 |
---|---|
FMO2-HF: Nuclear repulsion | 2177434.039282 |
FMO2-HF: Total energy | -79801.149757 |
FMO2-MP2: Total energy | -80028.793588 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F001820/ligand_interaction/ligand_F001820.png)
Ligand Interaction
![ligand interaction](./Kdata/F001820/ligand_interaction/ligand_interaction_F001820.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:4:ACE)
Summations of interaction energy for
fragment #1(A:4: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. |
-0.688 | 0.086999999999998 | -0.009 | -0.372 | -0.393 | 0 |
Interaction energy analysis for fragmet #1(A:4: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 | 6 | LEU | 0 | 0.004 | 0.010 | 3.854 | 0.881 | 1.656 | -0.009 | -0.372 | -0.393 | 0.000 |
4 | A | 7 | THR | 0 | 0.035 | 0.015 | 6.307 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | HIS | 0 | 0.028 | 0.036 | 8.086 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | ARG | 1 | 0.883 | 0.954 | 8.229 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | CYS | 0 | -0.023 | -0.021 | 11.515 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | LEU | 0 | 0.005 | 0.019 | 13.479 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ILE | 0 | -0.003 | -0.016 | 16.142 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | ALA | 0 | 0.030 | 0.023 | 19.521 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | PRO | 0 | 0.034 | 0.022 | 21.220 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | PRO | 0 | 0.010 | 0.014 | 23.634 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | GLU | -1 | -0.845 | -0.927 | 25.069 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | MET | 0 | -0.042 | 0.007 | 21.876 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | ALA | 0 | -0.006 | -0.020 | 26.814 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | ASP | -1 | -0.853 | -0.932 | 25.361 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | ASP | -1 | -0.895 | -0.953 | 28.164 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | PHE | 0 | -0.014 | 0.001 | 25.281 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | PHE | 0 | 0.006 | -0.008 | 21.744 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | ALA | 0 | 0.041 | 0.056 | 24.724 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ASN | 0 | 0.007 | -0.012 | 26.477 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | THR | 0 | -0.046 | -0.022 | 22.884 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | VAL | 0 | 0.005 | 0.004 | 19.527 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | ILE | 0 | -0.040 | -0.022 | 17.036 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | TYR | 0 | 0.020 | 0.001 | 13.926 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | LEU | 0 | 0.008 | -0.003 | 10.976 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | ALA | 0 | 0.031 | 0.012 | 11.897 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ARG | 1 | 0.921 | 0.961 | 10.127 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | HIS | 0 | 0.031 | 0.026 | 7.609 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | ASP | -1 | -0.794 | -0.887 | 6.658 | -0.828 | -0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | GLU | -1 | -0.937 | -0.972 | 8.081 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | GLU | -1 | -1.023 | -1.025 | 10.127 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | GLY | 0 | -0.050 | -0.012 | 11.609 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | ALA | 0 | 0.009 | 0.003 | 11.106 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | GLN | 0 | -0.019 | -0.024 | 12.679 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | GLY | 0 | -0.003 | -0.007 | 14.138 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | ILE | 0 | -0.015 | 0.005 | 16.398 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | ILE | 0 | -0.030 | -0.008 | 19.474 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | ILE | 0 | -0.020 | -0.012 | 19.418 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | ASN | 0 | -0.025 | -0.040 | 22.799 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | ARG | 1 | 0.847 | 0.936 | 25.797 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | PRO | 0 | 0.024 | 0.009 | 28.199 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ALA | 0 | -0.038 | -0.032 | 30.673 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | GLY | 0 | -0.039 | -0.002 | 32.340 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | ILE | 0 | -0.035 | -0.019 | 33.566 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | GLN | 0 | 0.020 | 0.004 | 34.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | ILE | 0 | -0.005 | -0.006 | 31.893 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | LYS | 1 | 0.900 | 0.956 | 34.926 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | GLU | -1 | -0.856 | -0.911 | 37.879 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | LEU | 0 | 0.036 | 0.026 | 30.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | LEU | 0 | -0.008 | -0.016 | 33.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | ASN | 0 | -0.003 | 0.004 | 36.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ASP | -1 | -0.848 | -0.915 | 37.144 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | LEU | 0 | -0.117 | -0.040 | 32.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | ASP | -1 | -0.919 | -0.945 | 36.551 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | ILE | 0 | -0.065 | -0.020 | 34.407 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | ASP | -1 | -0.946 | -0.977 | 38.742 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ALA | 0 | 0.015 | -0.025 | 38.483 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | ASP | -1 | -0.820 | -0.894 | 40.395 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | ASN | 0 | -0.061 | -0.017 | 42.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | VAL | 0 | 0.033 | 0.054 | 35.916 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ASN | 0 | -0.028 | -0.021 | 36.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | PRO | 0 | -0.016 | -0.006 | 36.413 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | HIS | 1 | 0.803 | 0.904 | 28.731 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | GLU | -1 | -0.792 | -0.871 | 31.334 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | VAL | 0 | 0.040 | 0.053 | 29.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | LEU | 0 | -0.055 | -0.025 | 24.814 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | GLN | 0 | 0.094 | 0.065 | 27.431 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | GLY | 0 | 0.018 | -0.002 | 23.614 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLY | 0 | 0.024 | 0.005 | 22.337 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | PRO | 0 | -0.006 | 0.015 | 23.346 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | LEU | 0 | -0.052 | -0.016 | 21.668 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | ARG | 1 | 0.818 | 0.875 | 24.958 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | PRO | 0 | 0.061 | 0.039 | 26.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | GLU | -1 | -0.733 | -0.859 | 29.037 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | ALA | 0 | -0.043 | -0.007 | 24.892 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | GLY | 0 | 0.068 | 0.043 | 26.155 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | PHE | 0 | -0.050 | -0.029 | 20.889 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | VAL | 0 | 0.041 | 0.026 | 23.326 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | LEU | 0 | -0.031 | -0.008 | 18.237 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | HIS | 0 | 0.057 | 0.038 | 20.805 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | THR | 0 | -0.024 | -0.030 | 20.445 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | GLY | 0 | 0.000 | 0.017 | 21.008 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | GLN | 0 | 0.016 | 0.002 | 19.661 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | PRO | 0 | 0.060 | 0.038 | 17.643 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | THR | 0 | -0.052 | -0.045 | 20.439 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | TRP | 0 | 0.012 | 0.015 | 23.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | HIS | 0 | -0.002 | -0.026 | 24.132 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | SER | 0 | -0.067 | -0.029 | 22.640 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | SER | 0 | -0.029 | -0.019 | 20.423 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ILE | 0 | 0.000 | -0.002 | 13.932 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | ALA | 0 | 0.023 | 0.007 | 14.257 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | VAL | 0 | -0.052 | -0.013 | 11.655 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | GLY | 0 | 0.059 | 0.002 | 10.539 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | GLU | -1 | -0.941 | -0.952 | 12.159 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ASN | 0 | -0.049 | -0.021 | 14.654 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | VAL | 0 | 0.075 | 0.047 | 15.755 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | CYS | 0 | -0.043 | -0.009 | 15.843 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | ILE | 0 | 0.021 | 0.009 | 16.316 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | THR | 0 | -0.011 | -0.030 | 19.034 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | THR | 0 | -0.049 | -0.037 | 21.467 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | SER | 0 | -0.059 | -0.026 | 24.029 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | LYS | 1 | 0.968 | 0.948 | 26.771 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | ASP | -1 | -0.645 | -0.777 | 28.058 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | ILE | 0 | -0.007 | -0.006 | 25.348 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | LEU | 0 | -0.007 | -0.007 | 29.063 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | ASP | -1 | -0.781 | -0.876 | 31.466 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ALA | 0 | -0.028 | -0.009 | 30.939 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | ILE | 0 | -0.014 | -0.013 | 28.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | ALA | 0 | 0.013 | 0.018 | 32.811 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | HIS | 0 | -0.074 | -0.019 | 36.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | ASN | 0 | -0.010 | 0.011 | 35.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | GLU | -1 | -0.820 | -0.883 | 34.384 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | GLY | 0 | 0.028 | 0.011 | 31.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | VAL | 0 | 0.045 | 0.034 | 27.222 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | GLY | 0 | -0.014 | 0.013 | 27.071 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | ARG | 1 | 0.849 | 0.898 | 24.652 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | TYR | 0 | 0.021 | 0.010 | 25.029 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | GLN | 0 | 0.031 | 0.016 | 23.591 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | ILE | 0 | 0.031 | 0.022 | 24.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | ALA | 0 | -0.017 | -0.006 | 23.597 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | LEU | 0 | 0.038 | 0.024 | 25.660 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | GLY | 0 | 0.012 | 0.016 | 25.389 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | TYR | 0 | -0.064 | -0.032 | 19.161 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ALA | 0 | 0.016 | 0.009 | 18.989 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | SER | 0 | -0.001 | -0.003 | 17.400 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | TRP | 0 | -0.055 | -0.015 | 14.990 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | GLY | 0 | 0.047 | 0.021 | 15.837 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | LYS | 1 | 0.985 | 0.971 | 13.755 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | ASN | 0 | -0.064 | -0.038 | 12.670 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | GLN | 0 | -0.002 | 0.022 | 13.975 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | LEU | 0 | 0.016 | 0.011 | 11.104 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | GLU | -1 | -0.751 | -0.875 | 9.878 | -0.967 | -0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | ASP | -1 | -0.861 | -0.927 | 12.712 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | GLU | -1 | -0.738 | -0.869 | 16.363 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | ILE | 0 | 0.001 | 0.005 | 11.886 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | ALA | 0 | -0.044 | -0.001 | 15.483 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | ARG | 1 | 0.807 | 0.925 | 16.560 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | GLY | 0 | -0.005 | 0.003 | 18.663 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ASP | -1 | -0.829 | -0.903 | 19.324 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | TRP | 0 | 0.002 | -0.024 | 16.426 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | LEU | 0 | -0.013 | 0.007 | 17.453 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | ILE | 0 | 0.006 | -0.010 | 11.459 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | CYS | 0 | -0.005 | 0.007 | 14.697 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | ASP | -1 | -0.834 | -0.898 | 11.726 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | ALA | 0 | 0.017 | 0.033 | 13.501 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | ASP | -1 | -0.802 | -0.875 | 15.543 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | MET | 0 | 0.011 | -0.006 | 18.310 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | ASP | -1 | -0.803 | -0.889 | 21.496 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | LEU | 0 | -0.023 | -0.019 | 18.530 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | ILE | 0 | -0.024 | 0.002 | 17.034 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | PHE | 0 | -0.057 | -0.029 | 20.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | ASN | 0 | -0.012 | -0.004 | 24.790 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | LEU | 0 | -0.009 | 0.008 | 24.573 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | PRO | 0 | 0.065 | 0.049 | 27.784 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | TYR | 0 | 0.017 | -0.027 | 26.970 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | ASP | -1 | -0.861 | -0.915 | 28.167 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | ASP | -1 | -0.772 | -0.858 | 29.284 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | ARG | 1 | 0.775 | 0.882 | 23.940 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | TRP | 0 | -0.033 | -0.010 | 23.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | ASP | -1 | -0.795 | -0.886 | 24.483 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | ALA | 0 | -0.013 | -0.001 | 24.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | ALA | 0 | 0.048 | 0.022 | 19.982 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | TYR | 0 | 0.011 | 0.003 | 20.805 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | LYS | 1 | 0.909 | 0.941 | 22.867 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | LYS | 1 | 0.798 | 0.869 | 16.927 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | ILE | 0 | 0.009 | 0.030 | 18.266 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | GLY | 0 | -0.015 | -0.030 | 19.657 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | VAL | 0 | -0.075 | 0.008 | 19.106 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | ASP | -1 | -0.836 | -0.902 | 16.702 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | ARG | 1 | 0.920 | 0.961 | 16.922 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | THR | 0 | -0.033 | -0.019 | 20.750 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | TRP | 0 | 0.017 | 0.022 | 21.458 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | LEU | 0 | -0.010 | 0.000 | 24.567 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | ALA | 0 | 0.015 | 0.013 | 26.430 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | SER | 0 | -0.029 | -0.032 | 27.848 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | NME | 0 | 0.015 | 0.031 | 30.484 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 221 | SO4 | -2 | -1.745 | -1.857 | 29.600 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 222 | SO4 | -2 | -1.645 | -1.810 | 29.293 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 223 | HOH | 0 | 0.006 | -0.002 | 27.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 224 | HOH | 0 | 0.009 | -0.010 | 24.732 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 225 | HOH | 0 | -0.038 | -0.034 | 34.144 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 226 | HOH | 0 | -0.015 | -0.013 | 27.548 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 227 | HOH | 0 | -0.071 | -0.047 | 39.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 228 | HOH | 0 | -0.008 | -0.007 | 33.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 229 | HOH | 0 | -0.011 | -0.022 | 25.202 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 230 | HOH | 0 | -0.039 | -0.027 | 25.513 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 231 | HOH | 0 | 0.026 | 0.016 | 30.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 232 | HOH | 0 | -0.033 | -0.015 | 37.241 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 233 | HOH | 0 | -0.008 | -0.010 | 28.881 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 235 | HOH | 0 | -0.050 | -0.030 | 34.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 236 | HOH | 0 | -0.008 | 0.001 | 21.814 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 237 | HOH | 0 | -0.075 | -0.056 | 37.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 238 | HOH | 0 | -0.013 | -0.019 | 22.989 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 239 | HOH | 0 | -0.042 | -0.025 | 37.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 241 | HOH | 0 | 0.018 | 0.022 | 28.229 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 242 | HOH | 0 | -0.026 | -0.034 | 38.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 243 | HOH | 0 | -0.052 | -0.040 | 30.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 244 | HOH | 0 | -0.008 | -0.005 | 25.751 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 245 | HOH | 0 | 0.014 | 0.008 | 32.637 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 246 | HOH | 0 | 0.036 | 0.033 | 26.860 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 247 | HOH | 0 | 0.002 | -0.005 | 32.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 248 | HOH | 0 | -0.018 | -0.013 | 28.426 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 250 | HOH | 0 | -0.053 | -0.035 | 28.364 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 251 | HOH | 0 | -0.043 | -0.031 | 23.898 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 252 | HOH | 0 | -0.003 | -0.015 | 26.243 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 253 | HOH | 0 | -0.031 | -0.023 | 32.294 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 254 | HOH | 0 | 0.017 | 0.013 | 14.990 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 255 | HOH | 0 | -0.009 | -0.001 | 25.032 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 256 | HOH | 0 | 0.034 | 0.023 | 28.206 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 257 | HOH | 0 | -0.021 | -0.027 | 27.359 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 258 | HOH | 0 | -0.011 | -0.003 | 12.544 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 260 | HOH | 0 | -0.051 | -0.046 | 16.586 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 261 | HOH | 0 | 0.001 | -0.007 | 14.955 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 262 | HOH | 0 | -0.048 | -0.035 | 34.281 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 263 | HOH | 0 | -0.037 | -0.025 | 34.737 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 264 | HOH | 0 | 0.032 | 0.027 | 29.674 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 266 | HOH | 0 | 0.000 | -0.006 | 39.803 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 267 | HOH | 0 | -0.027 | -0.020 | 36.658 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 268 | HOH | 0 | 0.038 | 0.024 | 16.055 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 269 | HOH | 0 | -0.054 | -0.044 | 27.914 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 270 | HOH | 0 | 0.003 | -0.007 | 29.064 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 271 | HOH | 0 | -0.029 | -0.020 | 21.274 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 272 | HOH | 0 | -0.024 | -0.018 | 21.964 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 274 | HOH | 0 | -0.033 | -0.030 | 22.708 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 275 | HOH | 0 | -0.023 | -0.017 | 16.776 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 276 | HOH | 0 | -0.026 | -0.022 | 14.823 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 277 | HOH | 0 | -0.039 | -0.021 | 26.134 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 278 | HOH | 0 | -0.003 | -0.011 | 39.872 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 279 | HOH | 0 | 0.016 | 0.016 | 21.911 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 283 | HOH | 0 | 0.062 | 0.036 | 24.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 284 | HOH | 0 | -0.040 | -0.025 | 30.808 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 286 | HOH | 0 | -0.015 | -0.011 | 30.546 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 287 | HOH | 0 | -0.007 | -0.010 | 21.160 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 288 | HOH | 0 | 0.016 | 0.029 | 27.977 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 289 | HOH | 0 | -0.013 | -0.010 | 27.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 290 | HOH | 0 | -0.049 | -0.041 | 28.451 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 291 | HOH | 0 | -0.001 | -0.007 | 11.935 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 292 | HOH | 0 | -0.047 | -0.036 | 17.564 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 294 | HOH | 0 | -0.056 | -0.036 | 41.458 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 296 | HOH | 0 | -0.041 | -0.026 | 28.899 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 297 | HOH | 0 | 0.015 | 0.007 | 20.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 299 | HOH | 0 | 0.022 | 0.024 | 24.801 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 300 | HOH | 0 | -0.048 | -0.035 | 10.560 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 301 | HOH | 0 | -0.036 | -0.020 | 32.581 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 305 | HOH | 0 | -0.028 | -0.019 | 37.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 306 | HOH | 0 | -0.005 | 0.005 | 17.839 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 309 | HOH | 0 | -0.032 | -0.014 | 28.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 310 | HOH | 0 | -0.025 | -0.017 | 30.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 311 | HOH | 0 | -0.035 | -0.028 | 29.172 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 312 | HOH | 0 | 0.017 | -0.002 | 43.274 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 313 | HOH | 0 | -0.030 | -0.018 | 25.022 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 314 | HOH | 0 | -0.013 | -0.011 | 29.198 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 315 | HOH | 0 | 0.024 | 0.018 | 29.310 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 316 | HOH | 0 | -0.048 | -0.043 | 10.513 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 317 | HOH | 0 | 0.009 | 0.017 | 40.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 318 | HOH | 0 | -0.043 | -0.033 | 42.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 319 | HOH | 0 | -0.013 | -0.010 | 32.995 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 321 | HOH | 0 | -0.040 | -0.024 | 29.092 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 323 | HOH | 0 | -0.046 | -0.021 | 24.506 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 324 | HOH | 0 | -0.065 | -0.039 | 39.483 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 325 | HOH | 0 | -0.012 | -0.004 | 24.203 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 326 | HOH | 0 | -0.045 | -0.030 | 20.329 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 329 | HOH | 0 | -0.032 | -0.023 | 42.179 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 330 | HOH | 0 | -0.040 | -0.026 | 30.994 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 332 | HOH | 0 | -0.024 | -0.014 | 16.909 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 333 | HOH | 0 | -0.034 | -0.023 | 18.768 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 334 | HOH | 0 | -0.037 | -0.021 | 22.992 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 337 | HOH | 0 | -0.058 | -0.030 | 27.179 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 339 | HOH | 0 | -0.009 | -0.001 | 31.733 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 342 | HOH | 0 | -0.047 | -0.034 | 30.421 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 344 | HOH | 0 | -0.043 | -0.027 | 12.420 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 345 | HOH | 0 | -0.043 | -0.027 | 18.459 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 347 | HOH | 0 | -0.076 | -0.048 | 35.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 348 | HOH | 0 | 0.008 | 0.013 | 12.374 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 353 | HOH | 0 | 0.003 | -0.001 | 24.590 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 355 | HOH | 0 | -0.018 | -0.011 | 22.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 356 | HOH | 0 | 0.003 | 0.011 | 33.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 357 | HOH | 0 | -0.024 | -0.019 | 37.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 358 | HOH | 0 | -0.006 | -0.003 | 36.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 362 | HOH | 0 | -0.030 | -0.015 | 24.368 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 363 | HOH | 0 | 0.011 | 0.001 | 31.705 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 366 | HOH | 0 | -0.040 | -0.025 | 36.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 370 | HOH | 0 | -0.073 | -0.044 | 33.563 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 373 | HOH | 0 | -0.037 | -0.021 | 18.275 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 377 | HOH | 0 | -0.038 | -0.027 | 20.966 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 379 | HOH | 0 | -0.047 | -0.026 | 20.018 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 382 | HOH | 0 | -0.035 | -0.020 | 27.213 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 384 | HOH | 0 | -0.029 | -0.017 | 13.641 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 385 | HOH | 0 | -0.006 | -0.002 | 33.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 386 | HOH | 0 | -0.038 | -0.034 | 15.831 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 387 | HOH | 0 | 0.015 | 0.015 | 24.154 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 389 | HOH | 0 | 0.003 | -0.001 | 16.340 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 393 | HOH | 0 | -0.014 | -0.010 | 31.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 396 | HOH | 0 | -0.043 | -0.031 | 17.087 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 399 | HOH | 0 | -0.012 | -0.006 | 9.838 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 400 | HOH | 0 | -0.058 | -0.036 | 22.563 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 404 | HOH | 0 | -0.041 | -0.026 | 46.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 405 | HOH | 0 | -0.018 | -0.014 | 40.642 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 414 | HOH | 0 | -0.026 | -0.029 | 17.286 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 419 | HOH | 0 | -0.046 | -0.037 | 29.038 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 420 | HOH | 0 | -0.062 | -0.049 | 5.427 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 423 | HOH | 0 | -0.045 | -0.029 | 46.067 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 425 | HOH | 0 | -0.051 | -0.039 | 42.208 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 432 | HOH | 0 | 0.025 | 0.021 | 17.850 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 433 | HOH | 0 | -0.046 | -0.026 | 7.628 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 434 | HOH | 0 | -0.039 | -0.024 | 4.945 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 437 | HOH | 0 | -0.051 | -0.029 | 11.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 438 | HOH | 0 | -0.038 | -0.026 | 15.388 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |