FMODB ID: XN29Q
Calculation Name: 1DQZ-A-Xray28
Preferred Name: Fibonectin-binding protein C
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1DQZ
Chain ID: A
ChEMBL ID: CHEMBL4624
UniProt ID: P9WQN9
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 | 453 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4767737.742462 |
---|---|
FMO2-HF: Nuclear repulsion | 4646111.491627 |
FMO2-HF: Total energy | -121626.250836 |
FMO2-MP2: Total energy | -121977.188138 |
3D Structure
Ligand structure
Ligand Interaction
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:ARG)
Summations of interaction energy for
fragment #1(A:3:ARG)
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. |
-115.245 | -112.241 | 0.039 | -1.733 | -1.31 | -0.007 |
Interaction energy analysis for fragmet #1(A:3:ARG)
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 | GLY | 0 | 0.046 | 0.024 | 3.510 | -10.281 | -8.821 | 0.011 | -0.838 | -0.634 | -0.001 |
4 | A | 6 | LEU | 0 | 0.033 | 0.025 | 5.456 | -6.239 | -6.239 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | PRO | 0 | -0.036 | 0.001 | 5.127 | 1.241 | 1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | VAL | 0 | 0.035 | 0.020 | 7.085 | 2.190 | 2.190 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | GLU | -1 | -0.775 | -0.838 | 10.305 | -26.406 | -26.406 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | TYR | 0 | -0.059 | -0.047 | 12.650 | 1.250 | 1.250 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | LEU | 0 | -0.062 | -0.029 | 14.178 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | GLN | 0 | 0.062 | 0.032 | 17.946 | 1.379 | 1.379 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | VAL | 0 | 0.001 | 0.008 | 20.377 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | PRO | 0 | 0.012 | 0.028 | 22.824 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | SER | 0 | 0.011 | 0.004 | 26.310 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | ALA | 0 | 0.044 | 0.014 | 29.001 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | SER | 0 | -0.045 | -0.026 | 31.827 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | MET | 0 | 0.010 | 0.035 | 29.956 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | GLY | 0 | -0.009 | 0.020 | 33.217 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ARG | 1 | 0.858 | 0.930 | 29.871 | 9.478 | 9.478 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ASP | -1 | -0.844 | -0.925 | 24.787 | -12.093 | -12.093 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | ILE | 0 | -0.039 | -0.015 | 24.593 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | LYS | 1 | 0.897 | 0.950 | 21.911 | 11.761 | 11.761 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | VAL | 0 | -0.011 | -0.010 | 18.256 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | GLN | 0 | -0.017 | -0.011 | 16.684 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | PHE | 0 | -0.015 | -0.005 | 11.343 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | GLN | 0 | 0.030 | 0.014 | 9.428 | -2.164 | -2.164 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | GLY | 0 | 0.037 | 0.014 | 9.662 | 1.495 | 1.495 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | GLY | 0 | -0.051 | -0.036 | 8.322 | -3.956 | -3.956 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | GLY | 0 | 0.060 | 0.047 | 9.788 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | PRO | 0 | 0.001 | 0.012 | 12.112 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | HIS | 1 | 0.900 | 0.961 | 15.059 | 16.245 | 16.245 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | ALA | 0 | 0.001 | -0.009 | 16.026 | -1.082 | -1.082 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | VAL | 0 | 0.038 | 0.026 | 17.640 | 1.003 | 1.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | TYR | 0 | -0.072 | -0.067 | 19.006 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | LEU | 0 | 0.017 | 0.007 | 19.145 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | LEU | 0 | -0.025 | -0.018 | 22.438 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ASP | -1 | -0.612 | -0.799 | 25.731 | -11.502 | -11.502 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | GLY | 0 | 0.032 | 0.016 | 27.343 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | LEU | 0 | -0.008 | -0.024 | 30.868 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ARG | 1 | 0.908 | 0.925 | 32.850 | 8.997 | 8.997 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ALA | 0 | 0.020 | 0.045 | 28.653 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | GLN | 0 | -0.021 | -0.023 | 27.409 | 0.657 | 0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ASP | -1 | -0.799 | -0.895 | 27.550 | -10.482 | -10.482 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ASP | -1 | -0.823 | -0.879 | 23.843 | -11.999 | -11.999 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | TYR | 0 | 0.026 | 0.007 | 18.267 | -0.611 | -0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | ASN | 0 | 0.004 | 0.006 | 21.595 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | GLY | 0 | 0.034 | 0.004 | 23.048 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | TRP | 0 | -0.007 | -0.023 | 21.280 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ASP | -1 | -0.850 | -0.913 | 17.965 | -17.318 | -17.318 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ILE | 0 | -0.051 | -0.004 | 20.464 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ASN | 0 | -0.063 | -0.041 | 23.628 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | THR | 0 | -0.045 | -0.021 | 21.663 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | PRO | 0 | 0.048 | 0.029 | 18.910 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | ALA | 0 | 0.032 | 0.024 | 17.721 | -0.855 | -0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | PHE | 0 | -0.021 | -0.022 | 13.170 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | GLU | -1 | -0.902 | -0.967 | 13.364 | -20.141 | -20.141 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | GLU | -1 | -0.788 | -0.874 | 14.348 | -15.515 | -15.515 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | TYR | 0 | -0.010 | -0.037 | 14.959 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | TYR | 0 | -0.025 | 0.011 | 5.910 | -3.964 | -3.964 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | GLN | 0 | -0.065 | -0.059 | 7.290 | 2.928 | 2.928 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | SER | 0 | -0.004 | 0.021 | 10.643 | 1.367 | 1.367 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLY | 0 | 0.048 | 0.025 | 12.113 | 1.544 | 1.544 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | LEU | 0 | 0.003 | 0.009 | 13.136 | 0.931 | 0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | SER | 0 | -0.008 | -0.008 | 12.578 | -2.197 | -2.197 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | VAL | 0 | -0.014 | 0.005 | 13.523 | 1.428 | 1.428 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ILE | 0 | 0.017 | -0.003 | 15.027 | -0.849 | -0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | MET | 0 | -0.017 | 0.014 | 17.331 | 0.943 | 0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | PRO | 0 | -0.006 | 0.001 | 20.034 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | VAL | 0 | 0.003 | 0.028 | 21.575 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | GLY | 0 | 0.018 | 0.022 | 24.304 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | GLY | 0 | -0.003 | 0.001 | 28.083 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | GLN | 0 | 0.058 | 0.063 | 30.996 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | SER | 0 | -0.037 | -0.036 | 33.213 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | SER | 0 | 0.028 | 0.009 | 32.062 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | PHE | 0 | 0.054 | -0.019 | 34.318 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | TYR | 0 | -0.075 | -0.055 | 27.070 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | THR | 0 | 0.038 | 0.034 | 31.987 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ASP | -1 | -0.831 | -0.893 | 34.588 | -9.176 | -9.176 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | TRP | 0 | -0.068 | -0.026 | 36.713 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | TYR | 0 | -0.058 | -0.043 | 39.580 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | GLN | 0 | -0.095 | -0.052 | 42.659 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | PRO | 0 | 0.003 | 0.012 | 40.863 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | SER | 0 | 0.027 | -0.005 | 40.732 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | GLN | 0 | -0.067 | -0.023 | 42.587 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | SER | 0 | -0.034 | -0.048 | 45.918 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ASN | 0 | -0.013 | -0.008 | 40.042 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | GLY | 0 | 0.009 | 0.007 | 42.024 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | GLN | 0 | 0.019 | 0.048 | 36.326 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ASN | 0 | 0.000 | -0.022 | 37.338 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | TYR | 0 | -0.040 | -0.032 | 32.715 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | THR | 0 | 0.021 | 0.004 | 38.221 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | TYR | 0 | 0.035 | -0.013 | 33.166 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | LYS | 1 | 0.892 | 0.921 | 33.701 | 8.388 | 8.388 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | TRP | 0 | 0.069 | 0.022 | 26.167 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | GLU | -1 | -0.710 | -0.780 | 30.024 | -9.192 | -9.192 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | THR | 0 | -0.076 | -0.056 | 30.858 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | PHE | 0 | 0.002 | -0.007 | 23.735 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | LEU | 0 | 0.010 | -0.004 | 25.136 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | THR | 0 | -0.030 | -0.019 | 26.080 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | ARG | 1 | 0.842 | 0.910 | 28.322 | 9.537 | 9.537 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | GLU | -1 | -0.714 | -0.827 | 26.721 | -10.655 | -10.655 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | MET | 0 | 0.026 | 0.034 | 21.525 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | PRO | 0 | 0.023 | 0.027 | 21.862 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ALA | 0 | 0.029 | 0.027 | 21.728 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | TRP | 0 | 0.026 | -0.003 | 17.109 | -0.778 | -0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | LEU | 0 | 0.036 | 0.006 | 16.473 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | GLN | 0 | -0.032 | 0.006 | 16.994 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | ALA | 0 | -0.040 | -0.034 | 17.914 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ASN | 0 | -0.088 | -0.058 | 16.857 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | LYS | 1 | 0.821 | 0.908 | 12.115 | 21.879 | 21.879 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | GLY | 0 | 0.026 | 0.044 | 12.816 | -1.424 | -1.424 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | VAL | 0 | -0.026 | -0.003 | 14.566 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | SER | 0 | -0.022 | -0.017 | 16.281 | 1.024 | 1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | PRO | 0 | 0.031 | 0.015 | 19.425 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | THR | 0 | -0.048 | -0.022 | 22.619 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | GLY | 0 | 0.025 | 0.011 | 22.108 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ASN | 0 | -0.009 | 0.005 | 20.170 | -1.223 | -1.223 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | ALA | 0 | 0.051 | 0.024 | 21.986 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | ALA | 0 | -0.033 | 0.006 | 23.035 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | VAL | 0 | 0.028 | 0.003 | 23.473 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | GLY | 0 | 0.018 | 0.014 | 25.733 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | LEU | 0 | -0.012 | 0.002 | 27.434 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | SER | 0 | 0.003 | -0.014 | 30.453 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | MET | 0 | -0.033 | 0.030 | 31.766 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | SER | 0 | 0.008 | -0.017 | 29.360 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | GLY | 0 | 0.014 | 0.022 | 31.005 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | GLY | 0 | 0.004 | -0.023 | 32.455 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | SER | 0 | -0.016 | -0.026 | 31.291 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | ALA | 0 | 0.000 | 0.020 | 29.033 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | LEU | 0 | 0.022 | 0.011 | 30.407 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ILE | 0 | -0.042 | -0.012 | 33.336 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | LEU | 0 | 0.002 | -0.003 | 28.379 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | ALA | 0 | 0.064 | 0.027 | 30.376 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | ALA | 0 | -0.039 | 0.004 | 31.690 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | TYR | 0 | -0.037 | -0.023 | 34.761 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | TYR | 0 | -0.038 | -0.016 | 30.319 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | PRO | 0 | 0.023 | 0.019 | 30.161 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | GLN | 0 | 0.058 | 0.036 | 28.862 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | GLN | 0 | 0.020 | 0.017 | 24.539 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | PHE | 0 | -0.042 | -0.019 | 24.247 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | PRO | 0 | 0.047 | 0.046 | 25.605 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | TYR | 0 | 0.018 | -0.018 | 25.410 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ALA | 0 | -0.013 | -0.012 | 27.058 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | ALA | 0 | 0.010 | 0.014 | 27.303 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | SER | 0 | -0.042 | -0.033 | 29.156 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | LEU | 0 | -0.027 | -0.012 | 27.090 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | SER | 0 | 0.000 | -0.039 | 31.690 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | GLY | 0 | 0.008 | 0.007 | 35.096 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | PHE | 0 | -0.062 | -0.028 | 35.749 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | LEU | 0 | 0.018 | -0.010 | 36.072 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | ASN | 0 | 0.030 | 0.019 | 39.927 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | PRO | 0 | -0.003 | 0.000 | 40.497 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | SER | 0 | -0.029 | -0.030 | 43.227 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | GLU | -1 | -0.843 | -0.921 | 46.256 | -6.205 | -6.205 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | SER | 0 | 0.001 | -0.015 | 48.357 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | TRP | 0 | -0.014 | -0.014 | 49.811 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | TRP | 0 | -0.021 | 0.003 | 43.296 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | PRO | 0 | 0.022 | 0.026 | 45.458 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | THR | 0 | -0.016 | -0.002 | 46.549 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | LEU | 0 | -0.014 | -0.016 | 45.348 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ILE | 0 | 0.012 | 0.012 | 40.999 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | GLY | 0 | 0.030 | 0.013 | 42.714 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | LEU | 0 | -0.030 | -0.004 | 44.767 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ALA | 0 | 0.041 | 0.035 | 40.461 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | MET | 0 | -0.038 | -0.024 | 39.254 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | ASN | 0 | -0.011 | 0.010 | 40.941 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | ASP | -1 | -0.862 | -0.926 | 41.928 | -7.161 | -7.161 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | SER | 0 | -0.058 | -0.019 | 36.160 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | GLY | 0 | 0.085 | 0.028 | 38.330 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | GLY | 0 | 0.026 | 0.041 | 39.274 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | TYR | 0 | -0.053 | -0.004 | 36.394 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | ASN | 0 | 0.023 | 0.023 | 41.535 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | ALA | 0 | 0.081 | 0.017 | 42.880 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ASN | 0 | -0.016 | 0.004 | 43.927 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | SER | 0 | -0.014 | -0.007 | 43.356 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | MET | 0 | -0.005 | 0.020 | 39.186 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | TRP | 0 | -0.005 | -0.029 | 37.952 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | GLY | 0 | 0.083 | 0.051 | 43.876 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | PRO | 0 | 0.006 | -0.005 | 47.468 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | SER | 0 | 0.021 | 0.001 | 48.584 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | SER | 0 | -0.024 | -0.016 | 49.662 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | ASP | -1 | -0.754 | -0.830 | 47.146 | -6.641 | -6.641 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | PRO | 0 | 0.038 | 0.031 | 47.318 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | ALA | 0 | 0.021 | 0.022 | 43.019 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | TRP | 0 | -0.026 | -0.018 | 42.970 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | LYS | 1 | 0.966 | 0.979 | 43.673 | 6.265 | 6.265 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | ARG | 1 | 0.768 | 0.886 | 36.810 | 8.146 | 8.146 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | ASN | 0 | 0.024 | 0.015 | 38.420 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ASP | -1 | -0.693 | -0.821 | 39.456 | -7.412 | -7.412 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | PRO | 0 | 0.002 | -0.006 | 37.251 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | MET | 0 | 0.004 | 0.029 | 39.446 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | VAL | 0 | -0.044 | -0.014 | 42.638 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | GLN | 0 | -0.010 | -0.003 | 39.668 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | ILE | 0 | 0.040 | 0.039 | 40.197 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | PRO | 0 | 0.027 | 0.020 | 40.740 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | ARG | 1 | 0.904 | 0.967 | 38.513 | 7.631 | 7.631 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | LEU | 0 | 0.001 | 0.009 | 34.719 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | VAL | 0 | -0.055 | -0.011 | 36.956 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | ALA | 0 | -0.018 | -0.009 | 39.146 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | ASN | 0 | -0.045 | -0.032 | 34.496 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | ASN | 0 | -0.029 | 0.004 | 34.482 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | THR | 0 | 0.005 | 0.037 | 31.082 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | ARG | 1 | 0.837 | 0.939 | 29.008 | 10.475 | 10.475 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | ILE | 0 | -0.045 | -0.019 | 30.275 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | TRP | 0 | 0.016 | 0.010 | 28.668 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | VAL | 0 | -0.007 | -0.011 | 31.335 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | TYR | 0 | -0.008 | 0.011 | 32.212 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | CYS | 0 | -0.029 | -0.004 | 34.161 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | GLY | 0 | 0.050 | 0.041 | 36.717 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | ASN | 0 | 0.039 | 0.005 | 37.765 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | GLY | 0 | 0.016 | 0.023 | 40.089 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | THR | 0 | -0.065 | -0.021 | 41.241 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | PRO | 0 | -0.021 | 0.001 | 38.182 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | SER | 0 | 0.045 | 0.022 | 35.261 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | ASP | -1 | -0.886 | -0.959 | 33.103 | -9.472 | -9.472 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | LEU | 0 | -0.004 | 0.006 | 29.825 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | GLY | 0 | 0.004 | 0.024 | 32.243 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | GLY | 0 | 0.013 | 0.013 | 34.613 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | ASP | -1 | -0.858 | -0.915 | 35.564 | -7.447 | -7.447 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | ASN | 0 | -0.008 | -0.001 | 36.861 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | ILE | 0 | 0.053 | 0.006 | 40.825 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | PRO | 0 | -0.002 | 0.003 | 40.110 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | ALA | 0 | 0.041 | 0.024 | 37.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | LYS | 1 | 0.917 | 0.976 | 38.934 | 7.186 | 7.186 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | PHE | 0 | -0.035 | -0.006 | 41.563 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | LEU | 0 | 0.016 | -0.003 | 38.717 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | GLU | -1 | -0.713 | -0.804 | 36.293 | -8.724 | -8.724 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | GLY | 0 | -0.007 | 0.004 | 40.014 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | LEU | 0 | -0.026 | -0.009 | 43.526 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | THR | 0 | 0.018 | 0.026 | 38.682 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | LEU | 0 | 0.023 | 0.019 | 40.744 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | ARG | 1 | 0.979 | 0.988 | 42.150 | 6.457 | 6.457 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | THR | 0 | 0.037 | 0.028 | 42.417 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | ASN | 0 | 0.002 | 0.011 | 37.785 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 236 | GLN | 0 | 0.003 | 0.000 | 40.952 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 237 | THR | 0 | 0.034 | 0.037 | 43.372 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 238 | PHE | 0 | 0.000 | -0.003 | 37.794 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 239 | ARG | 1 | 0.907 | 0.952 | 40.657 | 7.334 | 7.334 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 240 | ASP | -1 | -0.824 | -0.879 | 41.715 | -6.865 | -6.865 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 241 | THR | 0 | 0.024 | 0.002 | 44.510 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 242 | TYR | 0 | -0.005 | -0.007 | 36.732 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 243 | ALA | 0 | -0.024 | -0.009 | 42.488 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 244 | ALA | 0 | -0.005 | 0.017 | 44.014 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 245 | ASP | -1 | -0.815 | -0.882 | 44.387 | -6.718 | -6.718 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 246 | GLY | 0 | 0.037 | 0.019 | 44.313 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 247 | GLY | 0 | 0.009 | 0.000 | 40.298 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 248 | ARG | 1 | 0.793 | 0.893 | 38.777 | 8.011 | 8.011 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 249 | ASN | 0 | 0.001 | 0.000 | 31.928 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 250 | GLY | 0 | 0.019 | 0.006 | 33.822 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 251 | VAL | 0 | -0.028 | 0.002 | 31.260 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 252 | PHE | 0 | -0.001 | -0.018 | 34.216 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 253 | ASN | 0 | 0.031 | 0.052 | 31.704 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 254 | PHE | 0 | -0.030 | -0.029 | 35.699 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 255 | PRO | 0 | 0.006 | 0.016 | 35.460 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 256 | PRO | 0 | 0.002 | 0.002 | 38.500 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 257 | ASN | 0 | -0.025 | -0.016 | 36.306 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 258 | GLY | 0 | 0.079 | 0.051 | 36.035 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 259 | THR | 0 | -0.064 | -0.050 | 35.794 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 260 | HIS | 0 | -0.025 | 0.007 | 35.099 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 261 | SER | 0 | -0.024 | -0.037 | 32.904 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 262 | TRP | 0 | 0.088 | 0.022 | 25.624 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 263 | PRO | 0 | 0.041 | 0.037 | 27.928 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 264 | TYR | 0 | 0.037 | 0.004 | 28.628 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 265 | TRP | 0 | -0.020 | -0.020 | 27.896 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 266 | ASN | 0 | -0.025 | -0.042 | 21.890 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 267 | GLU | -1 | -0.781 | -0.860 | 24.778 | -10.875 | -10.875 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 268 | GLN | 0 | 0.043 | 0.006 | 26.713 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 269 | LEU | 0 | 0.001 | 0.013 | 20.197 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 270 | VAL | 0 | 0.037 | 0.036 | 21.291 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 271 | ALA | 0 | 0.015 | 0.016 | 23.036 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 272 | MET | 0 | -0.027 | -0.008 | 23.690 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 273 | LYS | 1 | 0.843 | 0.931 | 16.587 | 17.250 | 17.250 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 274 | ALA | 0 | 0.033 | 0.011 | 21.438 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 275 | ASP | -1 | -0.765 | -0.852 | 22.936 | -10.990 | -10.990 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 276 | ILE | 0 | 0.007 | 0.002 | 20.668 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 277 | GLN | 0 | -0.048 | -0.034 | 16.627 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 278 | HIS | 0 | 0.013 | 0.015 | 20.552 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 279 | VAL | 0 | -0.042 | -0.026 | 23.654 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 280 | LEU | 0 | -0.116 | -0.051 | 20.402 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 281 | ASN | 0 | -0.045 | -0.040 | 16.236 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 282 | GLY | -1 | -0.929 | -0.933 | 20.068 | -13.876 | -13.876 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 1008 | HOH | 0 | 0.008 | 0.006 | 34.898 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 1009 | HOH | 0 | -0.016 | 0.001 | 35.497 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 1011 | HOH | 0 | -0.012 | -0.006 | 26.160 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 1012 | HOH | 0 | -0.036 | -0.032 | 26.387 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 1021 | HOH | 0 | 0.003 | -0.007 | 37.449 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 1022 | HOH | 0 | -0.006 | 0.009 | 25.614 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 1029 | HOH | 0 | -0.019 | -0.009 | 35.297 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 1035 | HOH | 0 | 0.011 | 0.002 | 42.389 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 1036 | HOH | 0 | 0.002 | 0.001 | 36.614 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 1038 | HOH | 0 | -0.003 | -0.006 | 39.039 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 1041 | HOH | 0 | -0.008 | -0.006 | 16.376 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 1046 | HOH | 0 | 0.037 | 0.020 | 35.069 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 1050 | HOH | 0 | -0.055 | -0.045 | 42.903 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 1051 | HOH | 0 | -0.023 | -0.023 | 19.693 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 1057 | HOH | 0 | -0.022 | -0.030 | 28.406 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 1058 | HOH | 0 | -0.023 | -0.022 | 26.252 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 1060 | HOH | 0 | 0.009 | 0.003 | 44.805 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 1061 | HOH | 0 | -0.010 | -0.042 | 34.781 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 1062 | HOH | 0 | 0.016 | 0.014 | 28.944 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 1065 | HOH | 0 | 0.005 | 0.004 | 28.842 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 1067 | HOH | 0 | 0.000 | 0.013 | 20.336 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 1071 | HOH | 0 | 0.045 | 0.029 | 30.246 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 1073 | HOH | 0 | -0.035 | -0.034 | 33.789 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 1074 | HOH | 0 | -0.002 | -0.008 | 41.538 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 1075 | HOH | 0 | -0.044 | -0.034 | 46.741 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 1077 | HOH | 0 | -0.006 | -0.005 | 36.133 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 1078 | HOH | 0 | -0.005 | -0.008 | 37.783 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 1080 | HOH | 0 | -0.009 | -0.012 | 30.467 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 1081 | HOH | 0 | -0.032 | -0.028 | 40.569 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 1086 | HOH | 0 | 0.005 | -0.005 | 17.930 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 1089 | HOH | 0 | -0.027 | -0.020 | 48.488 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 1090 | HOH | 0 | -0.036 | -0.033 | 39.452 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 1099 | HOH | 0 | -0.042 | -0.039 | 45.358 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 1100 | HOH | 0 | -0.041 | -0.027 | 46.242 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 1101 | HOH | 0 | -0.039 | -0.022 | 14.974 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 1102 | HOH | 0 | 0.015 | 0.009 | 36.662 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 1104 | HOH | 0 | -0.038 | -0.023 | 23.023 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 1106 | HOH | 0 | -0.019 | -0.014 | 41.001 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 1107 | HOH | 0 | 0.002 | -0.003 | 38.143 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 1108 | HOH | 0 | 0.008 | 0.003 | 11.413 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 1109 | HOH | 0 | -0.042 | -0.030 | 44.386 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 1112 | HOH | 0 | -0.026 | -0.027 | 44.184 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 1117 | HOH | 0 | -0.039 | -0.022 | 25.903 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 1119 | HOH | 0 | 0.024 | 0.020 | 41.189 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 1120 | HOH | 0 | -0.009 | -0.017 | 42.531 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 1122 | HOH | 0 | -0.040 | -0.039 | 8.811 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 1123 | HOH | 0 | 0.016 | 0.020 | 50.533 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 1128 | HOH | 0 | 0.012 | 0.002 | 15.445 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 1135 | HOH | 0 | 0.020 | 0.003 | 33.601 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 1136 | HOH | 0 | -0.050 | -0.034 | 24.756 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 1138 | HOH | 0 | -0.045 | -0.039 | 30.756 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 1139 | HOH | 0 | 0.013 | 0.012 | 8.609 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 1145 | HOH | 0 | -0.052 | -0.036 | 46.631 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 1146 | HOH | 0 | 0.001 | -0.011 | 31.054 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 1152 | HOH | 0 | 0.000 | 0.004 | 27.946 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 1154 | HOH | 0 | -0.023 | -0.042 | 30.990 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 1155 | HOH | 0 | -0.059 | -0.043 | 25.328 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 1158 | HOH | 0 | -0.073 | -0.078 | 48.354 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 1162 | HOH | 0 | 0.008 | 0.003 | 33.358 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 1165 | HOH | 0 | -0.064 | -0.043 | 21.975 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 1173 | HOH | 0 | -0.007 | 0.000 | 47.105 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 1175 | HOH | 0 | -0.022 | -0.014 | 48.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 1177 | HOH | 0 | -0.036 | -0.028 | 47.052 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 1183 | HOH | 0 | 0.004 | -0.007 | 25.546 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 1185 | HOH | 0 | 0.029 | 0.017 | 27.647 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 1188 | HOH | 0 | -0.050 | -0.032 | 45.971 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 1189 | HOH | 0 | -0.007 | -0.007 | 26.373 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 1190 | HOH | 0 | -0.049 | -0.030 | 26.546 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 1194 | HOH | 0 | 0.018 | 0.017 | 36.923 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 1195 | HOH | 0 | -0.050 | -0.031 | 25.989 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 1208 | HOH | 0 | -0.048 | -0.038 | 10.029 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 1211 | HOH | 0 | -0.004 | -0.012 | 21.418 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 1214 | HOH | 0 | -0.004 | 0.000 | 39.032 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 1215 | HOH | 0 | 0.005 | -0.005 | 43.097 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 1216 | HOH | 0 | 0.046 | 0.027 | 12.054 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 1218 | HOH | 0 | 0.042 | 0.025 | 30.424 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 1226 | HOH | 0 | -0.009 | -0.012 | 26.093 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 1229 | HOH | 0 | 0.023 | 0.015 | 17.161 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 1232 | HOH | 0 | -0.006 | -0.008 | 6.081 | 1.272 | 1.272 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 1235 | HOH | 0 | -0.074 | -0.056 | 30.471 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 1240 | HOH | 0 | -0.055 | -0.060 | 29.354 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 1246 | HOH | 0 | -0.044 | -0.032 | 32.108 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 1250 | HOH | 0 | -0.008 | -0.004 | 46.911 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 1260 | HOH | 0 | 0.008 | -0.014 | 34.353 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 1261 | HOH | 0 | 0.018 | 0.014 | 34.481 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 1262 | HOH | 0 | -0.014 | -0.014 | 47.388 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 1264 | HOH | 0 | 0.023 | 0.018 | 34.824 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 1265 | HOH | 0 | -0.030 | -0.026 | 47.393 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 1270 | HOH | 0 | -0.031 | -0.026 | 44.251 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 1273 | HOH | 0 | -0.037 | -0.032 | 47.965 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 1279 | HOH | 0 | -0.018 | -0.015 | 36.772 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 1282 | HOH | 0 | 0.005 | 0.012 | 46.783 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 1288 | HOH | 0 | 0.032 | 0.021 | 47.850 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 1292 | HOH | 0 | 0.018 | 0.018 | 21.909 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 1297 | HOH | 0 | -0.029 | -0.019 | 9.244 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 1298 | HOH | 0 | -0.031 | -0.018 | 49.881 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 1300 | HOH | 0 | -0.043 | -0.032 | 41.534 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 1308 | HOH | 0 | -0.013 | -0.014 | 32.659 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 1315 | HOH | 0 | -0.058 | -0.053 | 52.314 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 1316 | HOH | 0 | -0.043 | -0.039 | 47.321 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 1319 | HOH | 0 | -0.020 | -0.008 | 22.923 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 1325 | HOH | 0 | 0.012 | 0.011 | 38.098 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 1326 | HOH | 0 | 0.004 | 0.008 | 16.188 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 1330 | HOH | 0 | -0.014 | -0.001 | 23.616 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 1337 | HOH | 0 | -0.020 | -0.006 | 40.964 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 1343 | HOH | 0 | -0.020 | -0.017 | 25.904 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 1347 | HOH | 0 | 0.030 | 0.023 | 51.107 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 1354 | HOH | 0 | -0.043 | -0.029 | 36.118 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 1355 | HOH | 0 | 0.007 | -0.004 | 35.870 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 1357 | HOH | 0 | 0.001 | -0.007 | 43.971 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 1364 | HOH | 0 | 0.004 | 0.000 | 10.139 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 1371 | HOH | 0 | -0.058 | -0.039 | 12.257 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | A | 1377 | HOH | 0 | -0.051 | -0.029 | 50.144 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | A | 1380 | HOH | 0 | -0.032 | -0.025 | 48.316 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | A | 1384 | HOH | 0 | 0.039 | 0.037 | 49.523 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | A | 1386 | HOH | 0 | -0.023 | -0.027 | 37.279 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | A | 1388 | HOH | 0 | -0.052 | -0.029 | 31.131 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | A | 1389 | HOH | 0 | -0.042 | -0.037 | 34.247 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | A | 1390 | HOH | 0 | -0.055 | -0.030 | 45.505 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | A | 1392 | HOH | 0 | -0.003 | 0.004 | 22.175 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | A | 1395 | HOH | 0 | -0.013 | -0.033 | 35.256 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | A | 1397 | HOH | 0 | 0.035 | 0.020 | 52.089 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | A | 1405 | HOH | 0 | 0.022 | 0.007 | 4.132 | -2.267 | -2.168 | 0.001 | -0.044 | -0.055 | 0.000 |
404 | A | 1411 | HOH | 0 | -0.032 | -0.022 | 20.055 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | A | 1412 | HOH | 0 | -0.025 | -0.019 | 43.563 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | A | 1413 | HOH | 0 | -0.017 | -0.018 | 44.491 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | A | 1415 | HOH | 0 | 0.007 | 0.007 | 37.203 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | A | 1416 | HOH | 0 | 0.042 | 0.022 | 37.021 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | A | 1417 | HOH | 0 | -0.018 | -0.018 | 37.630 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | A | 1420 | HOH | 0 | 0.001 | -0.019 | 37.733 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | A | 1424 | HOH | 0 | -0.028 | -0.026 | 38.769 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | A | 1426 | HOH | 0 | -0.009 | 0.005 | 50.545 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | A | 1427 | HOH | 0 | 0.031 | 0.021 | 40.573 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | A | 1430 | HOH | 0 | -0.038 | -0.031 | 36.711 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | A | 1431 | HOH | 0 | -0.031 | -0.027 | 45.282 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | A | 1438 | HOH | 0 | -0.071 | -0.043 | 23.705 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | A | 1446 | HOH | 0 | -0.044 | -0.033 | 34.563 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | A | 1449 | HOH | 0 | 0.033 | 0.029 | 31.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | A | 1450 | HOH | 0 | -0.032 | -0.019 | 30.373 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | A | 1460 | HOH | 0 | -0.041 | -0.033 | 43.166 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | A | 1465 | HOH | 0 | -0.033 | -0.051 | 45.022 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | A | 1467 | HOH | 0 | -0.014 | -0.010 | 3.182 | -5.910 | -4.465 | 0.027 | -0.851 | -0.621 | -0.006 |
423 | A | 1485 | HOH | 0 | 0.016 | -0.001 | 46.543 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | A | 1486 | HOH | 0 | 0.025 | 0.028 | 14.379 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | A | 1487 | HOH | 0 | -0.026 | -0.019 | 28.467 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | A | 1489 | HOH | 0 | -0.014 | -0.014 | 47.983 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | A | 1494 | HOH | 0 | -0.029 | -0.018 | 15.841 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | A | 1496 | HOH | 0 | 0.024 | 0.017 | 55.292 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | A | 1497 | HOH | 0 | -0.040 | -0.030 | 20.054 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | A | 1498 | HOH | 0 | -0.017 | -0.015 | 27.025 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | A | 1501 | HOH | 0 | -0.052 | -0.042 | 8.691 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | A | 1508 | HOH | 0 | -0.001 | 0.020 | 31.539 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | A | 1512 | HOH | 0 | -0.022 | -0.018 | 34.518 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | A | 1514 | HOH | 0 | 0.029 | 0.020 | 43.273 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | A | 1516 | HOH | 0 | -0.028 | -0.020 | 22.970 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | A | 1518 | HOH | 0 | 0.016 | 0.020 | 21.564 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | A | 1524 | HOH | 0 | 0.011 | 0.030 | 35.207 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | A | 1528 | HOH | 0 | 0.034 | 0.035 | 45.462 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | A | 1533 | HOH | 0 | -0.013 | -0.010 | 42.819 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | A | 1536 | HOH | 0 | -0.020 | -0.015 | 32.434 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | A | 1539 | HOH | 0 | -0.009 | -0.009 | 21.346 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | A | 1540 | HOH | 0 | -0.032 | -0.016 | 13.644 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | A | 1541 | HOH | 0 | -0.044 | -0.038 | 47.910 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | A | 1542 | HOH | 0 | -0.049 | -0.032 | 38.652 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | A | 1547 | HOH | 0 | -0.001 | -0.017 | 10.443 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | A | 1548 | HOH | 0 | -0.036 | -0.028 | 42.107 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | A | 1552 | HOH | 0 | -0.004 | -0.005 | 51.093 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | A | 1567 | HOH | 0 | -0.054 | -0.040 | 46.740 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | A | 1570 | HOH | 0 | -0.043 | -0.039 | 33.078 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | A | 1575 | HOH | 0 | 0.035 | 0.022 | 32.744 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | A | 1583 | HOH | 0 | -0.033 | -0.017 | 48.837 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | B | 1170 | HOH | 0 | -0.013 | -0.010 | 43.286 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | B | 1228 | HOH | 0 | 0.029 | 0.018 | 46.863 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |