![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Z289N
Calculation Name: 7BRO-A-Xray170
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7BRO
Chain ID: A
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-11-02
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Waters within average of the temperature factors of receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 339 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4340389.657824 |
---|---|
FMO2-HF: Nuclear repulsion | 4217499.144213 |
FMO2-HF: Total energy | -122890.513611 |
FMO2-MP2: Total energy | -123235.66088 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F013785/ligand_interaction/ligand_F013785.png)
Ligand Interaction
![ligand interaction](./Kdata/F013785/ligand_interaction/ligand_interaction_F013785.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:2:GLY )
Summations of interaction energy for
fragment #1(A:2:GLY )
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. |
-7.898 | -4.343 | 0.794 | -2.227 | -2.121 | -0.014 |
Interaction energy analysis for fragmet #1(A:2:GLY )
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 | 4 | ARG | 1 | 0.962 | 0.981 | 3.808 | -2.799 | -1.540 | -0.004 | -0.551 | -0.704 | 0.001 |
4 | A | 5 | LYS | 1 | 0.909 | 0.959 | 5.400 | -0.496 | -0.444 | 0.000 | -0.006 | -0.046 | 0.000 |
5 | A | 6 | MET | 0 | -0.022 | 0.002 | 8.587 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ALA | 0 | 0.015 | 0.010 | 11.405 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | PHE | 0 | -0.018 | -0.024 | 14.885 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | PRO | 0 | 0.010 | -0.007 | 18.126 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | SER | 0 | -0.017 | -0.046 | 20.141 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLY | 0 | 0.041 | 0.030 | 22.348 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LYS | 1 | 0.889 | 0.925 | 25.379 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | VAL | 0 | 0.030 | 0.015 | 24.906 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLU | -1 | -0.807 | -0.871 | 23.987 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | GLY | 0 | -0.086 | -0.028 | 27.593 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | CYS | 0 | -0.002 | 0.004 | 30.297 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | MET | 0 | -0.032 | 0.039 | 27.686 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | VAL | 0 | -0.001 | 0.001 | 31.103 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLN | 0 | 0.027 | -0.001 | 33.438 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | VAL | 0 | -0.030 | -0.010 | 35.440 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | THR | 0 | 0.061 | 0.049 | 37.408 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | CYS | 0 | -0.001 | 0.024 | 40.013 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | GLY | 0 | -0.026 | -0.006 | 42.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | THR | 0 | 0.015 | -0.010 | 40.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | THR | 0 | -0.044 | 0.006 | 37.320 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | THR | 0 | -0.004 | -0.034 | 34.931 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | -0.039 | -0.020 | 32.894 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ASN | 0 | -0.063 | -0.038 | 28.945 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLY | 0 | 0.018 | -0.004 | 32.180 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | LEU | 0 | -0.010 | -0.009 | 29.869 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | TRP | 0 | -0.032 | -0.020 | 32.969 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | LEU | 0 | 0.017 | 0.011 | 32.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ASP | -1 | -0.858 | -0.923 | 36.227 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ASP | -1 | -0.862 | -0.909 | 39.365 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | VAL | 0 | -0.051 | -0.031 | 39.110 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | VAL | 0 | 0.006 | 0.000 | 36.634 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | TYR | 0 | -0.015 | -0.007 | 34.380 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | CYS | 0 | 0.028 | 0.013 | 34.375 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | PRO | 0 | 0.016 | 0.004 | 32.618 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ARG | 1 | 0.873 | 0.919 | 35.421 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | HIS | 0 | -0.057 | -0.031 | 33.452 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | VAL | 0 | 0.029 | 0.015 | 37.702 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ILE | 0 | -0.042 | -0.034 | 39.136 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | CYS | 0 | -0.072 | -0.018 | 40.865 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | THR | 0 | 0.031 | 0.020 | 41.476 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | SER | 0 | 0.038 | -0.010 | 40.744 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | GLU | -1 | -0.952 | -0.971 | 41.714 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ASP | -1 | -0.850 | -0.933 | 44.302 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | MET | 0 | -0.033 | -0.005 | 37.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | LEU | 0 | 0.031 | 0.032 | 40.772 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ASN | 0 | -0.061 | -0.023 | 42.717 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | PRO | 0 | -0.008 | 0.034 | 41.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ASN | 0 | 0.032 | 0.024 | 44.914 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | TYR | 0 | 0.055 | -0.031 | 39.470 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | GLU | -1 | -0.913 | -0.952 | 45.531 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ASP | -1 | -0.880 | -0.940 | 48.522 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | LEU | 0 | -0.109 | -0.067 | 45.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | LEU | 0 | -0.033 | -0.028 | 45.202 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ILE | 0 | 0.023 | 0.022 | 47.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | ARG | 1 | 0.887 | 0.952 | 48.901 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | LYS | 1 | 0.837 | 0.943 | 45.912 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | SER | 0 | 0.045 | 0.019 | 49.697 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ASN | 0 | 0.020 | -0.005 | 48.244 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | HIS | 0 | 0.011 | 0.004 | 47.704 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ASN | 0 | -0.060 | -0.031 | 47.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | PHE | 0 | 0.007 | 0.009 | 42.563 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LEU | 0 | -0.007 | 0.010 | 41.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | VAL | 0 | 0.041 | 0.010 | 38.628 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | GLN | 0 | -0.022 | -0.015 | 38.197 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | ALA | 0 | 0.067 | 0.038 | 35.981 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | GLY | 0 | 0.003 | -0.001 | 35.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ASN | 0 | 0.002 | -0.010 | 36.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | VAL | 0 | -0.046 | 0.003 | 39.331 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | GLN | 0 | -0.005 | -0.014 | 40.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | LEU | 0 | -0.009 | 0.003 | 39.270 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ARG | 1 | 0.974 | 0.984 | 43.433 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | VAL | 0 | 0.020 | 0.018 | 43.733 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ILE | 0 | -0.074 | -0.051 | 46.300 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLY | 0 | 0.004 | -0.014 | 47.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | HIS | 0 | -0.022 | 0.003 | 45.188 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | SER | 0 | -0.035 | -0.006 | 44.470 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | MET | 0 | 0.007 | 0.006 | 41.899 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | GLN | 0 | 0.032 | 0.016 | 39.398 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ASN | 0 | 0.020 | 0.013 | 38.795 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | CYS | 0 | 0.013 | 0.035 | 36.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | VAL | 0 | -0.027 | -0.010 | 34.667 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | LEU | 0 | -0.017 | -0.014 | 37.527 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | LYS | 1 | 0.931 | 0.977 | 38.767 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | LEU | 0 | -0.003 | -0.007 | 40.291 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | LYS | 1 | 0.986 | 0.995 | 42.061 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | VAL | 0 | -0.017 | 0.006 | 41.671 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | ASP | -1 | -0.866 | -0.924 | 44.702 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | THR | 0 | -0.069 | -0.041 | 42.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ALA | 0 | 0.028 | -0.007 | 42.139 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ASN | 0 | -0.063 | -0.063 | 34.591 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | PRO | 0 | -0.013 | -0.011 | 38.352 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | LYS | 1 | 0.886 | 0.940 | 33.141 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | THR | 0 | 0.028 | 0.024 | 33.322 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | PRO | 0 | -0.050 | -0.015 | 30.085 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | LYS | 1 | 0.952 | 0.967 | 32.195 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | TYR | 0 | -0.021 | 0.003 | 30.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | LYS | 1 | 0.975 | 0.979 | 29.732 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | PHE | 0 | 0.007 | 0.010 | 30.809 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | VAL | 0 | -0.013 | -0.009 | 27.352 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | ARG | 1 | 0.849 | 0.918 | 29.478 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ILE | 0 | -0.033 | 0.000 | 23.067 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | GLN | 0 | 0.033 | -0.006 | 25.675 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | PRO | 0 | -0.007 | -0.004 | 24.093 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | GLY | 0 | 0.054 | 0.019 | 20.279 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLN | 0 | 0.013 | 0.020 | 19.194 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | THR | 0 | -0.037 | -0.036 | 15.280 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | PHE | 0 | -0.023 | -0.017 | 17.890 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | SER | 0 | 0.013 | 0.023 | 16.908 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | VAL | 0 | 0.017 | 0.013 | 18.551 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | LEU | 0 | -0.003 | 0.007 | 19.728 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ALA | 0 | 0.051 | 0.039 | 21.144 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | CYS | 0 | -0.030 | -0.003 | 22.918 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | TYR | 0 | 0.030 | 0.017 | 22.662 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ASN | 0 | 0.003 | -0.003 | 28.838 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | GLY | 0 | 0.020 | 0.009 | 31.273 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | SER | 0 | -0.082 | -0.026 | 28.755 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | PRO | 0 | 0.004 | -0.028 | 25.013 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | SER | 0 | -0.022 | -0.001 | 22.622 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLY | 0 | -0.001 | -0.005 | 19.580 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | VAL | 0 | -0.020 | -0.007 | 16.691 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | TYR | 0 | -0.014 | -0.010 | 14.458 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | GLN | 0 | 0.020 | 0.019 | 12.662 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | CYS | 0 | -0.053 | -0.023 | 14.263 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | ALA | 0 | 0.081 | 0.022 | 15.960 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | MET | 0 | -0.062 | 0.009 | 17.831 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ARG | 1 | 0.741 | 0.868 | 16.391 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | PRO | 0 | 0.044 | 0.027 | 21.014 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | ASN | 0 | -0.048 | -0.002 | 24.242 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | PHE | 0 | -0.012 | -0.035 | 25.395 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | THR | 0 | -0.002 | -0.007 | 23.925 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | ILE | 0 | 0.011 | -0.009 | 20.072 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | LYS | 1 | 0.967 | 0.986 | 16.836 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | GLY | 0 | 0.046 | 0.025 | 17.555 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | SER | 0 | -0.080 | -0.081 | 18.443 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | PHE | 0 | -0.019 | 0.025 | 20.395 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LEU | 0 | 0.086 | 0.044 | 24.102 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ASN | 0 | 0.008 | -0.009 | 26.509 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLY | 0 | 0.070 | 0.040 | 29.976 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | SER | 0 | 0.007 | 0.012 | 25.553 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | CYS | 0 | -0.007 | 0.016 | 27.681 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | GLY | 0 | 0.041 | 0.020 | 29.945 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | SER | 0 | -0.071 | -0.033 | 25.226 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | VAL | 0 | -0.003 | -0.014 | 25.968 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | GLY | 0 | -0.011 | -0.018 | 22.765 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | PHE | 0 | -0.019 | -0.030 | 21.397 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | ASN | 0 | 0.045 | 0.002 | 20.375 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | ILE | 0 | -0.057 | -0.022 | 22.021 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ASP | -1 | -0.900 | -0.945 | 22.969 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | TYR | 0 | 0.034 | 0.010 | 24.917 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | ASP | -1 | -0.946 | -0.980 | 26.483 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | CYS | 0 | -0.073 | -0.021 | 28.178 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | VAL | 0 | 0.010 | 0.005 | 25.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | SER | 0 | -0.016 | -0.014 | 25.979 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | PHE | 0 | 0.051 | 0.021 | 26.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | CYS | 0 | -0.037 | -0.006 | 23.314 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | TYR | 0 | 0.032 | 0.031 | 24.711 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | MET | 0 | 0.030 | 0.035 | 26.842 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | HIS | 0 | 0.031 | 0.025 | 25.886 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | HIS | 1 | 0.788 | 0.888 | 27.844 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | MET | 0 | 0.052 | 0.024 | 29.811 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | GLU | -1 | -0.914 | -0.952 | 26.452 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | LEU | 0 | -0.041 | -0.019 | 28.363 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | PRO | 0 | 0.027 | -0.001 | 29.263 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | THR | 0 | -0.032 | -0.020 | 27.605 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | GLY | 0 | 0.022 | 0.023 | 25.448 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | VAL | 0 | -0.062 | -0.009 | 22.742 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | HIS | 0 | 0.010 | 0.021 | 22.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | ALA | 0 | 0.032 | 0.013 | 25.511 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | GLY | 0 | -0.025 | -0.040 | 27.919 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | THR | 0 | -0.039 | -0.013 | 29.117 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | ASP | -1 | -0.736 | -0.854 | 29.515 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | LEU | 0 | -0.033 | -0.030 | 29.503 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | GLU | -1 | -0.967 | -0.973 | 32.757 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | GLY | 0 | -0.050 | -0.021 | 34.523 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | ASN | 0 | -0.005 | -0.020 | 34.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | PHE | 0 | 0.007 | -0.027 | 31.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | TYR | 0 | -0.073 | -0.020 | 28.100 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | GLY | 0 | 0.047 | 0.024 | 29.958 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | PRO | 0 | -0.041 | 0.002 | 31.307 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | PHE | 0 | -0.011 | 0.000 | 28.700 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | VAL | 0 | 0.042 | 0.012 | 33.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ASP | -1 | -0.785 | -0.827 | 35.709 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | ARG | 1 | 0.888 | 0.908 | 36.659 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | GLN | 0 | 0.003 | 0.005 | 34.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | THR | 0 | -0.044 | -0.034 | 37.014 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | ALA | 0 | 0.000 | -0.006 | 35.967 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | GLN | 0 | -0.001 | 0.002 | 33.511 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | ALA | 0 | 0.007 | 0.010 | 32.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | ALA | 0 | 0.014 | 0.004 | 28.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | GLY | 0 | 0.000 | -0.003 | 29.796 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | THR | 0 | 0.003 | -0.017 | 27.089 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | ASP | -1 | -0.853 | -0.920 | 21.447 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | THR | 0 | -0.024 | -0.028 | 22.996 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | THR | 0 | -0.036 | -0.017 | 16.992 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | ILE | 0 | -0.019 | 0.003 | 17.495 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | THR | 0 | 0.019 | -0.039 | 17.691 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | VAL | 0 | 0.023 | -0.002 | 18.337 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | ASN | 0 | 0.002 | -0.002 | 14.922 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | VAL | 0 | -0.003 | 0.017 | 13.716 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | LEU | 0 | -0.015 | -0.007 | 13.612 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | ALA | 0 | 0.032 | 0.026 | 14.476 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | TRP | 0 | 0.008 | 0.002 | 6.319 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | LEU | 0 | -0.001 | -0.007 | 9.557 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | TYR | 0 | -0.016 | -0.028 | 11.545 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | ALA | 0 | 0.053 | 0.030 | 8.654 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | ALA | 0 | -0.022 | 0.004 | 7.200 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | VAL | 0 | -0.050 | -0.015 | 8.225 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | ILE | 0 | -0.017 | -0.007 | 10.707 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | ASN | 0 | -0.086 | -0.054 | 6.361 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | GLY | 0 | -0.004 | 0.006 | 7.865 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | ASP | -1 | -0.844 | -0.923 | 6.704 | -0.764 | -0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | ARG | 1 | 0.944 | 0.954 | 9.125 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | TRP | 0 | -0.080 | -0.052 | 10.180 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | PHE | 0 | 0.029 | 0.019 | 10.175 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | LEU | 0 | -0.008 | 0.018 | 15.079 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | ASN | 0 | 0.028 | 0.030 | 17.409 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | ARG | 1 | 0.867 | 0.908 | 20.457 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | PHE | 0 | 0.011 | 0.027 | 23.958 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | THR | 0 | 0.036 | 0.017 | 24.469 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | THR | 0 | -0.040 | -0.025 | 25.021 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | THR | 0 | 0.005 | 0.004 | 27.746 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 227 | LEU | 0 | 0.076 | 0.024 | 26.562 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 228 | ASN | 0 | -0.017 | -0.005 | 28.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 229 | ASP | -1 | -0.830 | -0.920 | 30.119 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 230 | PHE | 0 | -0.067 | -0.030 | 21.316 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 231 | ASN | 0 | 0.066 | 0.043 | 26.334 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 232 | LEU | 0 | -0.003 | 0.013 | 27.881 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 233 | VAL | 0 | -0.024 | -0.012 | 24.681 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 234 | ALA | 0 | 0.014 | 0.002 | 24.064 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | MET | 0 | 0.006 | -0.002 | 25.149 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 236 | LYS | 1 | 0.920 | 0.980 | 27.534 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 237 | TYR | 0 | -0.031 | -0.017 | 22.417 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 238 | ASN | 0 | 0.001 | 0.009 | 22.861 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 239 | TYR | 0 | 0.017 | 0.008 | 16.574 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 240 | GLU | -1 | -0.876 | -0.911 | 22.415 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 241 | PRO | 0 | -0.014 | 0.005 | 24.180 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 242 | LEU | 0 | -0.023 | -0.016 | 22.069 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 243 | THR | 0 | 0.022 | -0.001 | 25.605 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 244 | GLN | 0 | 0.013 | -0.014 | 26.768 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 245 | ASP | -1 | -0.810 | -0.898 | 27.943 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 246 | HIS | 0 | -0.024 | -0.021 | 23.001 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 247 | VAL | 0 | -0.035 | -0.026 | 22.990 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 248 | ASP | -1 | -0.839 | -0.915 | 24.293 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 249 | ILE | 0 | -0.062 | -0.032 | 21.200 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 250 | LEU | 0 | -0.055 | -0.026 | 17.882 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 251 | GLY | 0 | 0.030 | 0.021 | 20.547 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 252 | PRO | 0 | -0.016 | -0.021 | 20.250 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 253 | LEU | 0 | 0.047 | 0.026 | 14.762 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 254 | SER | 0 | -0.057 | -0.022 | 17.939 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 255 | ALA | 0 | -0.014 | -0.020 | 20.262 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 256 | GLN | 0 | -0.028 | 0.004 | 16.273 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 257 | THR | 0 | -0.044 | -0.040 | 14.798 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 258 | GLY | 0 | -0.006 | 0.011 | 17.759 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 259 | ILE | 0 | -0.040 | -0.010 | 16.427 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 260 | ALA | 0 | 0.061 | 0.050 | 20.433 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 261 | VAL | 0 | 0.065 | 0.029 | 21.021 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 262 | LEU | 0 | -0.013 | -0.018 | 21.679 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 263 | ASP | -1 | -0.864 | -0.935 | 21.931 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 264 | MET | 0 | -0.012 | 0.010 | 14.933 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 265 | CYS | 0 | -0.046 | -0.027 | 18.707 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 266 | ALA | 0 | -0.006 | 0.004 | 21.058 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 267 | SER | 0 | -0.001 | 0.001 | 17.029 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 268 | LEU | 0 | 0.017 | 0.013 | 16.268 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 269 | LYS | 1 | 0.912 | 0.949 | 18.401 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 270 | GLU | -1 | -0.923 | -0.960 | 20.230 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 271 | LEU | 0 | 0.000 | -0.001 | 14.154 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 272 | LEU | 0 | -0.059 | -0.020 | 18.199 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 273 | GLN | 0 | -0.062 | -0.029 | 20.427 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 274 | ASN | 0 | -0.063 | -0.030 | 20.927 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 275 | GLY | 0 | 0.021 | 0.026 | 18.378 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 276 | MET | 0 | -0.003 | -0.011 | 10.812 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 277 | ASN | 0 | -0.030 | -0.020 | 15.741 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 278 | GLY | 0 | -0.001 | 0.003 | 16.021 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 279 | ARG | 1 | 0.916 | 0.976 | 12.372 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 280 | THR | 0 | -0.011 | -0.017 | 7.606 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 281 | ILE | 0 | 0.006 | 0.020 | 7.471 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 282 | LEU | 0 | 0.004 | -0.004 | 3.351 | -0.639 | -0.286 | 0.051 | -0.137 | -0.267 | 0.000 |
282 | A | 283 | GLY | 0 | -0.035 | -0.013 | 2.771 | -3.369 | -1.497 | 0.747 | -1.525 | -1.093 | -0.015 |
283 | A | 284 | SER | 0 | -0.032 | -0.011 | 4.463 | 0.308 | 0.327 | 0.000 | -0.008 | -0.011 | 0.000 |
284 | A | 285 | ALA | 0 | 0.040 | 0.008 | 6.743 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 286 | LEU | 0 | -0.035 | -0.013 | 9.888 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 287 | LEU | 0 | 0.002 | 0.000 | 10.059 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 288 | GLU | -1 | -0.835 | -0.915 | 8.560 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 289 | ASP | -1 | -0.755 | -0.872 | 10.865 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 290 | GLU | -1 | -0.698 | -0.771 | 12.251 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 291 | PHE | 0 | -0.024 | -0.019 | 7.297 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 292 | THR | 0 | 0.003 | 0.017 | 12.776 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 293 | PRO | 0 | 0.068 | 0.005 | 15.212 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 294 | PHE | 0 | 0.018 | 0.005 | 16.806 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 295 | ASP | -1 | -0.748 | -0.841 | 13.410 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 296 | VAL | 0 | -0.010 | -0.001 | 11.476 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 297 | VAL | 0 | 0.033 | 0.017 | 13.159 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 298 | ARG | 1 | 0.882 | 0.975 | 15.519 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 299 | GLN | 0 | -0.077 | -0.053 | 8.735 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 300 | CYS | 0 | -0.103 | -0.042 | 10.648 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 301 | SER | -1 | -0.935 | -0.969 | 12.647 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 401 | HOH | 0 | -0.087 | -0.116 | 12.861 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 410 | HOH | 0 | 0.007 | -0.038 | 38.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 415 | HOH | 0 | 0.040 | 0.037 | 40.551 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 416 | HOH | 0 | -0.033 | -0.037 | 42.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 417 | HOH | 0 | -0.048 | -0.044 | 34.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 419 | HOH | 0 | -0.008 | -0.019 | 27.609 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 424 | HOH | 0 | -0.041 | -0.040 | 36.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 426 | HOH | 0 | -0.003 | -0.004 | 30.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 427 | HOH | 0 | -0.011 | -0.012 | 18.180 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 431 | HOH | 0 | -0.048 | -0.047 | 17.684 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 433 | HOH | 0 | -0.014 | -0.016 | 19.812 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 434 | HOH | 0 | -0.047 | -0.034 | 8.580 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 438 | HOH | 0 | -0.006 | -0.023 | 25.488 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 439 | HOH | 0 | -0.029 | -0.025 | 17.654 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 440 | HOH | 0 | 0.005 | 0.000 | 24.869 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 442 | HOH | 0 | 0.017 | 0.015 | 36.720 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 444 | HOH | 0 | 0.021 | -0.002 | 17.165 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 452 | HOH | 0 | -0.011 | -0.006 | 23.606 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 454 | HOH | 0 | 0.006 | 0.003 | 28.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 456 | HOH | 0 | -0.005 | -0.009 | 30.964 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 457 | HOH | 0 | 0.028 | 0.018 | 23.625 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 458 | HOH | 0 | -0.056 | -0.031 | 19.200 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 460 | HOH | 0 | 0.002 | -0.013 | 12.051 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 462 | HOH | 0 | -0.017 | -0.014 | 17.199 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 463 | HOH | 0 | -0.008 | -0.007 | 12.912 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 465 | HOH | 0 | 0.001 | -0.006 | 47.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 468 | HOH | 0 | 0.017 | 0.016 | 22.290 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 469 | HOH | 0 | -0.029 | -0.022 | 30.635 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 476 | HOH | 0 | -0.007 | -0.003 | 29.195 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 480 | HOH | 0 | 0.007 | 0.003 | 48.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 482 | HOH | 0 | -0.020 | -0.010 | 34.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 488 | HOH | 0 | -0.007 | -0.009 | 11.519 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 490 | HOH | 0 | 0.050 | 0.026 | 31.482 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 491 | HOH | 0 | 0.034 | 0.014 | 48.382 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 493 | HOH | 0 | 0.014 | 0.010 | 36.541 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 495 | HOH | 0 | 0.021 | 0.010 | 11.566 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 508 | HOH | 0 | 0.025 | 0.008 | 32.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 520 | HOH | 0 | 0.034 | 0.021 | 47.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 521 | HOH | 0 | -0.026 | -0.015 | 18.814 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |