![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: P2L3R
Calculation Name: 4GE3-A-Xray34
Preferred Name:
Target Type:
Ligand Name: 3-sulfinoalanine
ligand 3-letter code: CSD
PDB ID: 4GE3
Chain ID: A
UniProt ID: Q10356
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 | 321 |
LigandCharge | CSD=-1 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2598949.18925 |
---|---|
FMO2-HF: Nuclear repulsion | 2514439.317468 |
FMO2-HF: Total energy | -84509.871782 |
FMO2-MP2: Total energy | -84751.496557 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F002267/ligand_interaction/ligand_F002267.png)
Ligand Interaction
![ligand interaction](./Kdata/F002267/ligand_interaction/ligand_interaction_F002267.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)
Summations of interaction energy for
fragment #1(A:0: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. |
1.146 | 1.84 | -0.01 | -0.265 | -0.419 | 0 |
Interaction energy analysis for fragmet #1(A:0: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 | 2 | VAL | 0 | 0.015 | 0.028 | 3.834 | 1.104 | 1.798 | -0.010 | -0.265 | -0.419 | 0.000 |
4 | A | 3 | LYS | 1 | 0.902 | 0.960 | 6.305 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | VAL | 0 | 0.006 | -0.004 | 9.636 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | CYS | 0 | 0.012 | 0.019 | 13.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | LEU | 0 | -0.074 | -0.025 | 16.380 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | PHE | 0 | 0.017 | -0.006 | 19.493 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | VAL | 0 | -0.029 | -0.019 | 22.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | ALA | 0 | 0.036 | 0.015 | 25.694 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | ASP | -1 | -0.706 | -0.815 | 29.187 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | GLY | 0 | 0.041 | 0.011 | 32.624 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | THR | 0 | -0.027 | -0.033 | 26.879 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | ASP | -1 | -0.804 | -0.898 | 29.919 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | GLU | -1 | -0.735 | -0.873 | 28.770 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | ILE | 0 | -0.008 | 0.011 | 28.283 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | GLH | 0 | -0.025 | -0.077 | 26.653 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | PHE | 0 | 0.007 | 0.022 | 22.947 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | SER | 0 | 0.018 | -0.016 | 23.269 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | ALA | 0 | 0.012 | 0.020 | 23.513 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | PRO | 0 | 0.017 | 0.004 | 19.431 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | TRP | 0 | 0.005 | 0.013 | 18.633 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | GLY | 0 | 0.008 | -0.010 | 19.035 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ILE | 0 | 0.006 | 0.006 | 17.378 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | PHE | 0 | 0.032 | -0.002 | 12.567 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | LYS | 1 | 0.884 | 0.941 | 14.645 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | ARG | 1 | 0.883 | 0.957 | 16.371 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ALA | 0 | 0.014 | 0.024 | 13.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLU | -1 | -0.940 | -0.967 | 12.402 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ILE | 0 | -0.046 | -0.009 | 9.244 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | PRO | 0 | -0.005 | 0.010 | 8.685 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ILE | 0 | 0.011 | 0.007 | 11.564 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | ASP | -1 | -0.744 | -0.799 | 14.607 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | SER | 0 | -0.008 | -0.013 | 17.134 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | VAL | 0 | -0.007 | -0.008 | 18.592 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | TYR | 0 | -0.029 | -0.042 | 21.627 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | VAL | 0 | -0.008 | -0.001 | 25.228 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | GLY | 0 | 0.034 | 0.009 | 27.535 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | GLU | -1 | -0.946 | -0.977 | 31.066 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | ASN | 0 | 0.037 | 0.035 | 32.141 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | LYS | 1 | 0.922 | 0.968 | 31.217 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | ASP | -1 | -0.884 | -0.916 | 31.030 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | ARG | 1 | 0.869 | 0.938 | 24.983 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | LEU | 0 | 0.005 | 0.028 | 28.612 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | VAL | 0 | -0.022 | 0.009 | 27.915 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | LYS | 1 | 0.963 | 0.987 | 31.276 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | MET | 0 | -0.027 | -0.021 | 27.809 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | SER | 0 | -0.111 | -0.076 | 32.785 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | ARG | 1 | 0.834 | 0.909 | 34.779 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | ASP | -1 | -0.839 | -0.910 | 36.348 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | VAL | 0 | 0.006 | 0.016 | 31.491 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | GLU | -1 | -0.919 | -0.949 | 33.508 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | MET | 0 | -0.017 | -0.010 | 25.694 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | TYR | 0 | 0.009 | 0.011 | 27.302 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ALA | 0 | 0.009 | 0.026 | 24.064 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | ASN | 0 | -0.032 | -0.039 | 19.766 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | ARG | 1 | 0.834 | 0.902 | 16.470 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | SER | 0 | -0.029 | -0.016 | 22.201 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | TYR | 0 | 0.010 | -0.018 | 22.350 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | LYS | 1 | 0.941 | 0.988 | 23.332 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | GLU | -1 | -0.741 | -0.836 | 21.359 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | ILE | 0 | -0.043 | -0.005 | 18.156 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | PRO | 0 | 0.037 | 0.043 | 19.790 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | SER | 0 | 0.007 | 0.004 | 21.033 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | ALA | 0 | 0.054 | 0.016 | 20.049 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ASP | -1 | -0.765 | -0.864 | 18.131 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | ASP | -1 | -0.817 | -0.905 | 16.431 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | PHE | 0 | 0.034 | 0.005 | 15.392 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | ALA | 0 | -0.012 | -0.007 | 14.163 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | LYS | 1 | 0.871 | 0.932 | 11.846 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | GLN | 0 | -0.036 | 0.012 | 10.616 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | TYR | 0 | -0.025 | -0.028 | 10.717 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | ASP | -1 | -0.792 | -0.884 | 7.737 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | ILE | 0 | 0.004 | 0.000 | 10.753 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | ALA | 0 | -0.007 | 0.010 | 13.540 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | ILE | 0 | -0.012 | -0.007 | 16.740 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | ILE | 0 | 0.002 | -0.005 | 19.714 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | PRO | 0 | 0.032 | 0.013 | 23.324 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | GLY | 0 | 0.026 | 0.015 | 25.712 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | GLY | 0 | 0.053 | 0.051 | 29.502 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | GLY | 0 | 0.005 | -0.012 | 32.642 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | LEU | 0 | 0.016 | 0.007 | 34.780 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | GLY | 0 | 0.033 | 0.035 | 30.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | ALA | 0 | 0.018 | 0.004 | 29.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | LYS | 1 | 0.944 | 0.993 | 30.889 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | THR | 0 | 0.019 | -0.009 | 30.460 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | LEU | 0 | -0.011 | 0.018 | 25.533 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | SER | 0 | 0.003 | 0.004 | 28.075 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | THR | 0 | -0.057 | -0.023 | 29.670 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | THR | 0 | 0.018 | 0.009 | 27.465 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | PRO | 0 | 0.021 | 0.000 | 27.853 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | PHE | 0 | 0.019 | 0.015 | 20.223 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | VAL | 0 | 0.038 | 0.019 | 23.312 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | GLN | 0 | 0.028 | 0.014 | 23.383 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | GLN | 0 | 0.018 | 0.000 | 23.684 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | VAL | 0 | 0.027 | 0.028 | 18.154 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | VAL | 0 | 0.001 | 0.002 | 19.550 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | LYS | 1 | 0.861 | 0.916 | 21.137 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | GLU | -1 | -0.842 | -0.895 | 17.598 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | PHE | 0 | 0.007 | -0.019 | 14.332 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | TYR | 0 | 0.012 | 0.007 | 17.245 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | LYS | 1 | 0.888 | 0.928 | 19.103 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | LYS | 1 | 0.840 | 0.955 | 14.972 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | PRO | 0 | 0.061 | 0.025 | 12.586 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | ASN | 0 | 0.051 | 0.041 | 8.399 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | LYS | 1 | 0.842 | 0.968 | 9.846 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | TRP | 0 | -0.004 | -0.003 | 11.036 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | ILE | 0 | 0.013 | 0.011 | 14.956 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | GLY | 0 | 0.029 | 0.017 | 18.251 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | MET | 0 | -0.073 | -0.014 | 20.380 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | ILE | 0 | 0.012 | 0.010 | 24.051 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | CSD | -1 | -0.753 | -0.820 | 26.698 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | ALA | 0 | 0.003 | -0.033 | 30.518 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | GLY | 0 | 0.005 | 0.010 | 27.479 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | VAL | 0 | -0.015 | -0.020 | 27.175 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | LEU | 0 | -0.010 | -0.001 | 28.558 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | THR | 0 | 0.022 | -0.006 | 25.531 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | ALA | 0 | -0.011 | 0.011 | 26.858 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | LYS | 1 | 0.960 | 0.991 | 27.749 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | THR | 0 | -0.062 | -0.038 | 30.091 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | SER | 0 | -0.010 | -0.013 | 26.261 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | GLY | 0 | -0.021 | -0.007 | 28.201 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | LEU | 0 | -0.062 | -0.018 | 23.799 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | PRO | 0 | 0.028 | 0.026 | 25.975 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | ASN | 0 | -0.060 | -0.029 | 25.748 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | LYS | 1 | 0.975 | 0.970 | 27.709 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | GLN | 0 | -0.017 | -0.012 | 29.253 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | ILE | 0 | -0.004 | 0.017 | 27.966 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | THR | 0 | 0.016 | 0.005 | 28.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | GLY | 0 | 0.066 | 0.022 | 29.631 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | HIS | 0 | 0.040 | 0.044 | 31.442 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | PRO | 0 | 0.026 | 0.010 | 34.093 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | SER | 0 | -0.004 | -0.021 | 36.762 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | VAL | 0 | -0.018 | -0.004 | 33.110 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | ARG | 1 | 0.882 | 0.953 | 36.198 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | GLY | 0 | 0.032 | -0.038 | 37.295 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | GLN | 0 | 0.078 | 0.010 | 37.141 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | LEU | 0 | -0.030 | -0.021 | 31.603 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | GLU | -1 | -0.815 | -0.910 | 35.121 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | GLU | -1 | -0.792 | -0.787 | 37.644 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | GLY | 0 | -0.106 | -0.047 | 35.342 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | GLY | 0 | 0.024 | 0.020 | 35.258 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | TYR | 0 | -0.081 | -0.049 | 29.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | LYS | 1 | 0.958 | 0.973 | 33.450 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | TYR | 0 | -0.006 | -0.019 | 33.093 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | LEU | 0 | -0.060 | -0.025 | 30.281 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | ASP | -1 | -0.933 | -0.966 | 33.008 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | GLN | 0 | -0.046 | -0.025 | 28.541 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | PRO | 0 | 0.023 | 0.011 | 28.786 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | VAL | 0 | 0.012 | 0.014 | 23.422 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | VAL | 0 | 0.005 | 0.016 | 25.906 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | LEU | 0 | -0.015 | -0.006 | 19.365 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | GLU | -1 | -0.773 | -0.867 | 22.831 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | GLU | -1 | -0.897 | -0.955 | 20.776 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | ASN | 0 | -0.018 | -0.010 | 15.741 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | LEU | 0 | -0.002 | 0.002 | 18.112 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | ILE | 0 | -0.001 | -0.004 | 17.699 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | THR | 0 | 0.020 | -0.005 | 21.692 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | SER | 0 | 0.019 | -0.028 | 25.155 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | GLN | 0 | 0.033 | 0.028 | 27.158 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | GLY | 0 | 0.042 | -0.006 | 30.224 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | PRO | 0 | 0.036 | 0.035 | 29.887 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | GLY | 0 | 0.012 | 0.016 | 30.187 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | THR | 0 | 0.021 | 0.012 | 28.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | ALA | 0 | 0.022 | 0.011 | 25.970 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | MET | 0 | 0.032 | 0.021 | 24.178 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | LEU | 0 | 0.016 | 0.012 | 23.260 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | PHE | 0 | -0.001 | 0.005 | 21.978 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | GLY | 0 | 0.007 | 0.002 | 19.854 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | LEU | 0 | 0.017 | 0.002 | 18.428 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | LYS | 1 | 0.918 | 0.987 | 18.426 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | LEU | 0 | -0.006 | -0.010 | 16.125 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | LEU | 0 | 0.012 | 0.018 | 13.087 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | GLU | -1 | -0.809 | -0.894 | 13.715 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | GLN | 0 | -0.061 | -0.022 | 13.880 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | VAL | 0 | -0.013 | -0.003 | 9.083 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | ALA | 0 | -0.024 | 0.012 | 9.124 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | SER | 0 | -0.001 | -0.034 | 11.099 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | LYS | 1 | 1.002 | 0.993 | 12.447 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | ASP | -1 | -0.821 | -0.873 | 15.253 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | LYS | 1 | 0.944 | 0.970 | 10.313 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | TYR | 0 | -0.014 | -0.017 | 14.939 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 182 | ASN | 0 | 0.029 | 0.004 | 16.584 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 183 | ALA | 0 | 0.039 | 0.043 | 18.032 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 184 | VAL | 0 | 0.054 | 0.034 | 16.237 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 185 | TYR | 0 | 0.030 | 0.019 | 19.336 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 186 | LYS | 1 | 0.988 | 1.005 | 21.861 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 187 | SER | 0 | -0.054 | -0.028 | 22.030 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 188 | LEU | 0 | -0.019 | -0.023 | 21.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 189 | SER | 0 | -0.029 | 0.001 | 25.420 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 190 | MET | 0 | -0.077 | -0.036 | 25.433 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 191 | PRO | -1 | -0.896 | -0.934 | 28.518 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 201 | EDO | 0 | -0.024 | -0.010 | 17.636 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 301 | HOH | 0 | -0.007 | -0.004 | 28.109 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 302 | HOH | 0 | 0.004 | 0.006 | 25.855 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 303 | HOH | 0 | -0.001 | -0.004 | 28.724 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 304 | HOH | 0 | -0.014 | -0.021 | 13.890 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 306 | HOH | 0 | -0.031 | -0.020 | 31.513 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 307 | HOH | 0 | -0.008 | -0.002 | 18.052 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 308 | HOH | 0 | -0.003 | -0.006 | 22.973 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 309 | HOH | 0 | -0.015 | -0.014 | 31.144 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 310 | HOH | 0 | 0.009 | 0.013 | 34.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 312 | HOH | 0 | -0.016 | -0.015 | 20.733 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 313 | HOH | 0 | -0.050 | -0.030 | 17.301 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 314 | HOH | 0 | -0.039 | -0.032 | 33.198 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 315 | HOH | 0 | 0.021 | 0.013 | 18.411 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 316 | HOH | 0 | 0.014 | 0.012 | 24.380 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 317 | HOH | 0 | -0.041 | -0.033 | 31.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 318 | HOH | 0 | -0.014 | -0.008 | 33.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 320 | HOH | 0 | 0.033 | 0.021 | 36.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 321 | HOH | 0 | 0.010 | -0.001 | 28.228 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 322 | HOH | 0 | -0.045 | -0.036 | 22.108 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 323 | HOH | 0 | -0.021 | -0.017 | 24.863 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 324 | HOH | 0 | 0.052 | 0.051 | 21.348 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 325 | HOH | 0 | -0.042 | -0.034 | 24.983 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 327 | HOH | 0 | 0.027 | 0.018 | 22.167 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 328 | HOH | 0 | -0.052 | -0.039 | 14.376 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 329 | HOH | 0 | -0.006 | -0.018 | 20.254 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 330 | HOH | 0 | -0.031 | -0.023 | 34.043 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 331 | HOH | 0 | -0.020 | -0.007 | 33.014 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 332 | HOH | 0 | 0.010 | 0.000 | 33.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 334 | HOH | 0 | -0.025 | -0.038 | 18.497 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 335 | HOH | 0 | -0.058 | -0.043 | 22.476 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 336 | HOH | 0 | 0.039 | 0.016 | 28.675 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 337 | HOH | 0 | -0.054 | -0.040 | 20.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 338 | HOH | 0 | -0.012 | -0.004 | 13.505 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 339 | HOH | 0 | -0.049 | -0.034 | 22.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 340 | HOH | 0 | -0.004 | -0.002 | 14.232 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 341 | HOH | 0 | -0.053 | -0.042 | 23.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 342 | HOH | 0 | 0.004 | 0.000 | 29.307 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 344 | HOH | 0 | -0.001 | 0.009 | 22.989 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 345 | HOH | 0 | -0.021 | -0.014 | 23.564 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 346 | HOH | 0 | -0.025 | -0.017 | 27.225 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 349 | HOH | 0 | 0.006 | 0.011 | 17.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 351 | HOH | 0 | -0.028 | -0.017 | 19.934 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 352 | HOH | 0 | -0.025 | -0.015 | 35.658 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 353 | HOH | 0 | -0.006 | -0.008 | 19.062 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 355 | HOH | 0 | -0.057 | -0.046 | 15.919 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 356 | HOH | 0 | -0.056 | -0.038 | 14.395 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 358 | HOH | 0 | -0.025 | -0.017 | 12.937 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 359 | HOH | 0 | -0.024 | -0.028 | 33.113 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 360 | HOH | 0 | 0.004 | -0.003 | 26.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 362 | HOH | 0 | 0.006 | 0.017 | 28.389 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 364 | HOH | 0 | -0.024 | -0.051 | 28.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 366 | HOH | 0 | 0.013 | 0.007 | 35.480 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 367 | HOH | 0 | 0.007 | 0.008 | 24.472 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 368 | HOH | 0 | -0.021 | -0.001 | 17.456 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 369 | HOH | 0 | -0.034 | -0.021 | 15.055 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 371 | HOH | 0 | 0.003 | -0.005 | 26.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 372 | HOH | 0 | -0.040 | -0.023 | 7.960 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 374 | HOH | 0 | -0.010 | -0.012 | 35.058 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 375 | HOH | 0 | -0.038 | -0.029 | 8.301 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 376 | HOH | 0 | -0.033 | -0.024 | 21.175 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 377 | HOH | 0 | 0.025 | 0.018 | 30.534 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 381 | HOH | 0 | 0.031 | 0.022 | 15.652 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 384 | HOH | 0 | 0.033 | 0.020 | 41.467 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 385 | HOH | 0 | 0.013 | 0.004 | 27.476 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 386 | HOH | 0 | -0.023 | -0.021 | 14.951 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 387 | HOH | 0 | -0.060 | -0.049 | 22.661 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 388 | HOH | 0 | -0.036 | -0.034 | 20.434 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 390 | HOH | 0 | -0.019 | -0.014 | 27.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 391 | HOH | 0 | 0.009 | 0.016 | 39.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 396 | HOH | 0 | -0.028 | -0.020 | 20.470 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 403 | HOH | 0 | -0.001 | -0.003 | 24.202 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 404 | HOH | 0 | -0.029 | -0.020 | 33.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 406 | HOH | 0 | -0.030 | -0.021 | 38.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 408 | HOH | 0 | 0.011 | 0.003 | 39.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 409 | HOH | 0 | 0.006 | 0.006 | 28.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 410 | HOH | 0 | -0.048 | -0.036 | 22.762 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 411 | HOH | 0 | -0.012 | -0.009 | 12.920 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 413 | HOH | 0 | -0.002 | 0.012 | 18.249 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 414 | HOH | 0 | 0.015 | 0.018 | 26.031 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 415 | HOH | 0 | -0.047 | -0.028 | 17.228 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 418 | HOH | 0 | -0.065 | -0.049 | 38.143 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 427 | HOH | 0 | 0.035 | 0.023 | 23.019 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 429 | HOH | 0 | 0.012 | 0.005 | 22.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 430 | HOH | 0 | 0.040 | 0.020 | 8.857 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 431 | HOH | 0 | -0.023 | -0.018 | 18.223 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 432 | HOH | 0 | -0.023 | -0.019 | 26.148 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 435 | HOH | 0 | -0.047 | -0.047 | 20.756 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 436 | HOH | 0 | -0.057 | -0.033 | 33.717 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 437 | HOH | 0 | -0.047 | -0.026 | 39.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 438 | HOH | 0 | 0.000 | 0.006 | 21.888 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 439 | HOH | 0 | -0.038 | -0.026 | 27.495 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 440 | HOH | 0 | 0.041 | 0.024 | 22.936 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 443 | HOH | 0 | -0.013 | 0.000 | 21.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 444 | HOH | 0 | 0.032 | 0.019 | 35.973 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 446 | HOH | 0 | -0.031 | -0.032 | 16.369 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 449 | HOH | 0 | 0.012 | 0.010 | 35.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 450 | HOH | 0 | -0.033 | -0.018 | 31.436 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 453 | HOH | 0 | -0.035 | -0.024 | 19.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 454 | HOH | 0 | -0.044 | -0.037 | 32.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 458 | HOH | 0 | -0.017 | -0.014 | 27.509 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 459 | HOH | 0 | -0.057 | -0.045 | 11.023 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 470 | HOH | 0 | -0.078 | -0.078 | 33.406 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 471 | HOH | 0 | -0.029 | -0.016 | 10.114 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 473 | HOH | 0 | -0.015 | -0.023 | 6.855 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 474 | HOH | 0 | 0.022 | 0.020 | 25.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 475 | HOH | 0 | -0.129 | -0.119 | 37.498 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 476 | HOH | 0 | -0.043 | -0.032 | 9.804 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 477 | HOH | 0 | 0.031 | 0.017 | 30.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 478 | HOH | 0 | -0.003 | -0.004 | 12.022 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 479 | HOH | 0 | -0.034 | -0.024 | 37.573 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 480 | HOH | 0 | -0.002 | 0.011 | 27.032 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 481 | HOH | 0 | 0.002 | -0.005 | 33.339 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 483 | HOH | 0 | 0.036 | 0.028 | 39.801 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 484 | HOH | 0 | -0.027 | -0.013 | 28.638 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 485 | HOH | 0 | -0.081 | -0.091 | 42.355 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 486 | HOH | 0 | -0.009 | 0.003 | 26.613 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 487 | HOH | 0 | -0.031 | -0.014 | 17.772 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 488 | HOH | 0 | -0.036 | -0.031 | 19.891 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 491 | HOH | 0 | 0.045 | 0.039 | 24.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 492 | HOH | 0 | -0.040 | -0.033 | 11.791 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 497 | HOH | 0 | 0.019 | 0.002 | 9.013 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 505 | HOH | 0 | -0.017 | -0.007 | 14.313 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 508 | HOH | 0 | -0.039 | -0.029 | 26.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 509 | HOH | 0 | -0.050 | 0.049 | 41.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 513 | HOH | 0 | -0.036 | -0.033 | 21.725 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 208 | HOH | 0 | 0.036 | 0.023 | 35.774 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 240 | HOH | 0 | -0.028 | -0.018 | 31.816 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | C | 301 | HOH | 0 | -0.034 | -0.029 | 30.226 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |