![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R1GJ8
Calculation Name: 7BRO-A-Xray89
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: 2020-07-06
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 | OptHLSideSolv |
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 | -4340916.40633 |
---|---|
FMO2-HF: Nuclear repulsion | 4218024.556989 |
FMO2-HF: Total energy | -122891.849341 |
FMO2-MP2: Total energy | -123237.05077 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F013564/ligand_interaction/ligand_F013564.png)
Ligand Interaction
![ligand interaction](./Kdata/F013564/ligand_interaction/ligand_interaction_F013564.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. |
-8.056 | -4.464 | 0.792 | -2.273 | -2.112 | -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 | 0.973 | 0.985 | 3.808 | -3.215 | -1.880 | -0.001 | -0.588 | -0.747 | 0.001 |
4 | A | 5 | LYS | 1 | 0.871 | 0.946 | 5.413 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | MET | 0 | -0.010 | 0.002 | 8.599 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ALA | 0 | 0.009 | 0.008 | 11.419 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | PHE | 0 | -0.007 | -0.015 | 14.898 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | PRO | 0 | 0.013 | -0.004 | 18.139 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | SER | 0 | 0.020 | -0.009 | 20.154 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLY | 0 | 0.037 | 0.028 | 22.361 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LYS | 1 | 0.886 | 0.929 | 25.392 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | VAL | 0 | 0.017 | 0.014 | 25.020 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLU | -1 | -0.827 | -0.897 | 23.713 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | GLY | 0 | -0.090 | -0.032 | 27.606 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | CYS | 0 | -0.003 | 0.008 | 30.305 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | MET | 0 | -0.039 | 0.039 | 27.689 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | VAL | 0 | -0.006 | -0.003 | 31.116 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLN | 0 | 0.016 | 0.004 | 33.449 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | VAL | 0 | -0.029 | -0.015 | 35.451 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | THR | 0 | 0.046 | 0.030 | 37.419 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | CYS | 0 | 0.004 | 0.029 | 40.023 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | GLY | 0 | -0.018 | 0.004 | 42.684 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | THR | 0 | 0.017 | -0.005 | 41.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | THR | 0 | -0.052 | 0.000 | 37.465 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | THR | 0 | 0.005 | -0.013 | 34.984 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | -0.044 | -0.029 | 32.977 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ASN | 0 | -0.060 | -0.045 | 29.098 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLY | 0 | 0.017 | 0.001 | 32.191 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | LEU | 0 | -0.010 | -0.010 | 29.720 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | TRP | 0 | -0.024 | -0.020 | 32.981 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | LEU | 0 | 0.023 | 0.006 | 32.323 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ASP | -1 | -0.820 | -0.890 | 36.240 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ASP | -1 | -0.828 | -0.892 | 39.378 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | VAL | 0 | -0.050 | -0.029 | 39.219 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | VAL | 0 | 0.011 | 0.004 | 36.664 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | TYR | 0 | -0.017 | -0.009 | 34.434 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | CYS | 0 | 0.003 | 0.005 | 34.384 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | PRO | 0 | 0.038 | 0.012 | 32.624 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ARG | 1 | 0.863 | 0.910 | 35.431 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | HIS | 0 | -0.038 | -0.029 | 33.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | VAL | 0 | 0.041 | 0.017 | 37.754 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ILE | 0 | -0.036 | -0.028 | 39.145 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | CYS | 0 | -0.082 | -0.024 | 40.814 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | THR | 0 | 0.006 | -0.024 | 41.485 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | SER | 0 | 0.021 | -0.016 | 40.118 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | GLU | -1 | -0.942 | -0.963 | 41.721 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ASP | -1 | -0.757 | -0.843 | 44.057 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | MET | 0 | -0.006 | 0.001 | 36.862 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | LEU | 0 | 0.015 | 0.029 | 40.779 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ASN | 0 | -0.066 | -0.042 | 42.723 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | PRO | 0 | 0.007 | 0.036 | 41.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ASN | 0 | -0.003 | -0.010 | 44.922 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | TYR | 0 | 0.048 | -0.027 | 39.491 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | GLU | -1 | -0.815 | -0.890 | 45.540 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ASP | -1 | -0.853 | -0.916 | 48.532 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | LEU | 0 | -0.113 | -0.071 | 45.089 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | LEU | 0 | -0.033 | -0.026 | 45.164 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ILE | 0 | 0.020 | 0.021 | 47.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | ARG | 1 | 0.833 | 0.923 | 49.380 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | LYS | 1 | 0.833 | 0.934 | 45.427 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | SER | 0 | 0.027 | 0.006 | 49.707 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ASN | 0 | 0.034 | 0.003 | 48.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | HIS | 0 | 0.016 | 0.004 | 47.715 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ASN | 0 | -0.039 | -0.014 | 47.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | PHE | 0 | 0.014 | 0.011 | 42.327 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LEU | 0 | -0.006 | 0.009 | 41.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | VAL | 0 | 0.039 | 0.007 | 38.612 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | GLN | 0 | -0.023 | -0.015 | 38.517 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | ALA | 0 | 0.056 | 0.036 | 35.989 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | GLY | 0 | 0.004 | 0.000 | 35.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ASN | 0 | -0.004 | -0.013 | 36.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | VAL | 0 | -0.033 | 0.004 | 39.480 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | GLN | 0 | 0.006 | -0.006 | 40.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | LEU | 0 | -0.028 | -0.005 | 39.317 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ARG | 1 | 0.971 | 0.984 | 43.445 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | VAL | 0 | 0.010 | 0.009 | 43.690 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ILE | 0 | -0.075 | -0.050 | 46.312 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLY | 0 | 0.004 | -0.009 | 47.667 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | HIS | 0 | -0.024 | -0.007 | 45.201 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | SER | 0 | -0.024 | 0.010 | 44.483 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | MET | 0 | -0.007 | 0.005 | 41.916 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | GLN | 0 | 0.045 | 0.039 | 39.236 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ASN | 0 | 0.002 | 0.001 | 38.897 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | CYS | 0 | 0.008 | 0.026 | 36.501 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | VAL | 0 | -0.044 | -0.017 | 34.563 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | LEU | 0 | -0.002 | -0.003 | 37.537 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | LYS | 1 | 0.876 | 0.939 | 38.778 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | LEU | 0 | 0.000 | -0.004 | 40.334 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | LYS | 1 | 0.914 | 0.958 | 42.073 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | VAL | 0 | -0.010 | 0.007 | 41.563 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | ASP | -1 | -0.859 | -0.928 | 44.715 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | THR | 0 | -0.076 | -0.038 | 42.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ALA | 0 | 0.034 | -0.006 | 42.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ASN | 0 | -0.050 | -0.047 | 34.525 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | PRO | 0 | -0.011 | -0.006 | 38.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | LYS | 1 | 0.888 | 0.941 | 32.653 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | THR | 0 | 0.011 | 0.009 | 33.335 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | PRO | 0 | -0.047 | -0.013 | 30.087 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | LYS | 1 | 0.903 | 0.925 | 32.207 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | TYR | 0 | -0.037 | -0.027 | 30.934 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | LYS | 1 | 0.880 | 0.924 | 29.122 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | PHE | 0 | 0.002 | 0.003 | 30.821 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | VAL | 0 | 0.000 | -0.002 | 27.395 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | ARG | 1 | 0.822 | 0.885 | 29.465 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ILE | 0 | -0.029 | 0.002 | 22.922 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | GLN | 0 | 0.036 | 0.016 | 25.711 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | PRO | 0 | 0.004 | 0.004 | 24.097 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | GLY | 0 | 0.061 | 0.021 | 20.278 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLN | 0 | -0.002 | 0.016 | 19.201 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | THR | 0 | -0.036 | -0.035 | 15.295 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | PHE | 0 | -0.025 | -0.014 | 17.893 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | SER | 0 | 0.031 | 0.027 | 17.086 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | VAL | 0 | 0.018 | 0.012 | 18.563 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | LEU | 0 | -0.004 | 0.005 | 19.740 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ALA | 0 | 0.032 | 0.039 | 21.276 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | CYS | 0 | -0.026 | -0.001 | 22.929 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | TYR | 0 | 0.030 | 0.004 | 23.057 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ASN | 0 | -0.008 | -0.010 | 28.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | GLY | 0 | 0.036 | 0.018 | 31.255 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | SER | 0 | -0.059 | -0.007 | 29.035 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | PRO | 0 | -0.017 | -0.044 | 24.894 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | SER | 0 | -0.015 | 0.001 | 22.805 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLY | 0 | 0.000 | -0.003 | 19.591 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | VAL | 0 | -0.023 | -0.011 | 16.784 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | TYR | 0 | 0.003 | 0.006 | 14.411 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | GLN | 0 | -0.001 | 0.001 | 12.635 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | CYS | 0 | -0.053 | -0.021 | 14.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | ALA | 0 | 0.078 | 0.012 | 16.008 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | MET | 0 | -0.065 | 0.002 | 17.840 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ARG | 1 | 0.711 | 0.821 | 16.484 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | PRO | 0 | 0.049 | 0.026 | 21.029 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | ASN | 0 | -0.042 | 0.007 | 24.247 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | PHE | 0 | 0.024 | -0.009 | 25.402 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | THR | 0 | -0.002 | 0.004 | 23.952 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | ILE | 0 | 0.002 | -0.006 | 20.032 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | LYS | 1 | 0.884 | 0.946 | 16.226 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | GLY | 0 | 0.036 | 0.017 | 17.562 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | SER | 0 | -0.053 | -0.033 | 18.597 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | PHE | 0 | -0.031 | -0.018 | 20.403 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LEU | 0 | 0.067 | 0.042 | 24.110 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ASN | 0 | 0.008 | -0.011 | 26.517 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLY | 0 | 0.079 | 0.046 | 29.985 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | SER | 0 | -0.013 | 0.001 | 25.497 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | CYS | 0 | -0.014 | -0.001 | 27.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | GLY | 0 | 0.048 | 0.026 | 29.949 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | SER | 0 | -0.053 | -0.007 | 25.076 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | VAL | 0 | 0.000 | -0.013 | 26.181 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | GLY | 0 | -0.016 | -0.020 | 22.777 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | PHE | 0 | -0.020 | -0.033 | 21.151 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | ASN | 0 | 0.043 | 0.006 | 20.278 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | ILE | 0 | -0.054 | -0.019 | 22.023 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ASP | -1 | -0.870 | -0.931 | 22.981 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | TYR | 0 | 0.087 | 0.027 | 24.918 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | ASP | -1 | -0.913 | -0.937 | 26.483 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | CYS | 0 | -0.025 | 0.015 | 28.206 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | VAL | 0 | 0.003 | 0.005 | 25.773 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | SER | 0 | -0.019 | -0.014 | 25.995 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | PHE | 0 | 0.072 | 0.031 | 26.035 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | CYS | 0 | -0.040 | 0.009 | 23.366 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | TYR | 0 | 0.036 | 0.036 | 24.677 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | MET | 0 | 0.033 | 0.034 | 26.852 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | HIS | 0 | 0.026 | 0.020 | 25.361 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | HIS | 1 | 0.805 | 0.888 | 27.854 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | MET | 0 | 0.000 | 0.014 | 29.830 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | GLU | -1 | -0.878 | -0.942 | 26.726 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | LEU | 0 | -0.020 | -0.010 | 28.372 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | PRO | 0 | 0.026 | -0.001 | 29.267 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | THR | 0 | -0.031 | -0.018 | 27.595 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | GLY | 0 | 0.023 | 0.026 | 25.451 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | VAL | 0 | -0.045 | -0.008 | 22.899 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | HIS | 0 | 0.051 | 0.041 | 22.742 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | ALA | 0 | 0.032 | 0.011 | 25.518 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | GLY | 0 | -0.008 | -0.022 | 27.927 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | THR | 0 | -0.041 | -0.011 | 29.126 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | ASP | -1 | -0.733 | -0.848 | 29.525 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | LEU | 0 | -0.017 | -0.019 | 29.334 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | GLU | -1 | -0.896 | -0.911 | 32.769 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | GLY | 0 | -0.056 | -0.021 | 34.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | ASN | 0 | 0.001 | -0.012 | 34.654 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | PHE | 0 | 0.016 | -0.005 | 31.575 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | TYR | 0 | -0.068 | -0.017 | 27.904 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | GLY | 0 | 0.056 | 0.023 | 29.965 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | PRO | 0 | -0.050 | -0.015 | 31.313 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | PHE | 0 | -0.004 | 0.003 | 28.636 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | VAL | 0 | 0.069 | 0.031 | 33.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ASP | -1 | -0.768 | -0.824 | 35.719 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | ARG | 1 | 0.909 | 0.945 | 36.667 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | GLN | 0 | 0.037 | 0.022 | 34.249 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | THR | 0 | -0.043 | -0.036 | 36.997 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | ALA | 0 | -0.014 | -0.008 | 35.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | GLN | 0 | -0.002 | 0.005 | 33.657 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | ALA | 0 | 0.015 | 0.013 | 32.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | ALA | 0 | 0.011 | 0.010 | 28.075 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | GLY | 0 | 0.001 | -0.001 | 29.771 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | THR | 0 | 0.005 | -0.008 | 26.979 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | ASP | -1 | -0.833 | -0.900 | 21.502 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | THR | 0 | -0.020 | -0.036 | 22.998 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | THR | 0 | -0.028 | -0.017 | 17.019 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | ILE | 0 | -0.017 | -0.007 | 17.618 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | THR | 0 | 0.019 | -0.028 | 17.694 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | VAL | 0 | 0.025 | 0.004 | 18.337 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | ASN | 0 | 0.005 | 0.001 | 14.918 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | VAL | 0 | 0.002 | 0.025 | 13.715 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | LEU | 0 | -0.016 | -0.006 | 13.612 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | ALA | 0 | 0.031 | 0.023 | 14.476 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | TRP | 0 | 0.004 | -0.001 | 6.340 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | LEU | 0 | 0.007 | -0.002 | 9.557 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | TYR | 0 | -0.009 | -0.031 | 11.545 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | ALA | 0 | 0.047 | 0.028 | 8.640 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | ALA | 0 | -0.029 | -0.009 | 7.201 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | VAL | 0 | -0.031 | -0.012 | 8.225 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | ILE | 0 | -0.024 | -0.009 | 10.818 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | ASN | 0 | -0.086 | -0.046 | 6.373 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | GLY | 0 | -0.001 | 0.007 | 7.866 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | ASP | -1 | -0.872 | -0.939 | 6.988 | -0.731 | -0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | ARG | 1 | 0.963 | 0.968 | 9.125 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | TRP | 0 | -0.073 | -0.048 | 10.211 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | PHE | 0 | 0.033 | 0.021 | 10.133 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | LEU | 0 | 0.005 | 0.026 | 15.079 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | ASN | 0 | -0.022 | -0.027 | 17.410 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | ARG | 1 | 0.861 | 0.912 | 20.306 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | PHE | 0 | -0.001 | 0.020 | 24.018 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | THR | 0 | 0.044 | 0.022 | 24.469 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | THR | 0 | -0.033 | -0.022 | 24.923 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | THR | 0 | 0.008 | -0.017 | 27.747 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 227 | LEU | 0 | 0.067 | 0.018 | 26.643 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 228 | ASN | 0 | -0.032 | -0.016 | 28.765 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 229 | ASP | -1 | -0.790 | -0.878 | 30.030 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 230 | PHE | 0 | -0.070 | -0.029 | 21.228 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 231 | ASN | 0 | 0.073 | 0.038 | 26.333 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 232 | LEU | 0 | 0.006 | 0.016 | 27.881 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 233 | VAL | 0 | -0.020 | -0.012 | 24.931 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 234 | ALA | 0 | 0.017 | 0.006 | 24.046 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | MET | 0 | -0.002 | -0.006 | 25.148 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 236 | LYS | 1 | 0.898 | 0.972 | 27.587 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 237 | TYR | 0 | -0.013 | -0.013 | 22.446 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 238 | ASN | 0 | -0.010 | 0.005 | 22.859 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 239 | TYR | 0 | 0.028 | 0.009 | 16.430 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 240 | GLU | -1 | -0.863 | -0.889 | 22.418 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 241 | PRO | 0 | -0.025 | -0.004 | 24.181 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 242 | LEU | 0 | -0.022 | -0.018 | 22.060 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 243 | THR | 0 | 0.040 | 0.007 | 25.605 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 244 | GLN | 0 | 0.007 | -0.024 | 26.768 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 245 | ASP | -1 | -0.818 | -0.880 | 27.943 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 246 | HIS | 0 | -0.023 | -0.009 | 22.984 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 247 | VAL | 0 | -0.025 | -0.015 | 22.990 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 248 | ASP | -1 | -0.834 | -0.906 | 24.293 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 249 | ILE | 0 | -0.055 | -0.027 | 21.123 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 250 | LEU | 0 | -0.052 | -0.024 | 17.853 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 251 | GLY | 0 | 0.034 | 0.024 | 20.547 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 252 | PRO | 0 | -0.015 | -0.021 | 20.273 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 253 | LEU | 0 | 0.039 | 0.023 | 14.659 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 254 | SER | 0 | -0.065 | -0.036 | 17.939 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 255 | ALA | 0 | -0.017 | -0.021 | 20.263 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 256 | GLN | 0 | -0.045 | -0.009 | 15.772 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 257 | THR | 0 | -0.034 | -0.035 | 14.767 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 258 | GLY | 0 | -0.010 | 0.010 | 17.760 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 259 | ILE | 0 | -0.037 | -0.007 | 16.475 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 260 | ALA | 0 | 0.072 | 0.071 | 20.434 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 261 | VAL | 0 | 0.061 | 0.026 | 21.017 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 262 | LEU | 0 | -0.003 | -0.011 | 21.679 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 263 | ASP | -1 | -0.854 | -0.933 | 21.912 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 264 | MET | 0 | -0.014 | 0.009 | 14.686 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 265 | CYS | 0 | -0.054 | -0.032 | 18.708 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 266 | ALA | 0 | -0.005 | 0.001 | 21.058 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 267 | SER | 0 | -0.002 | 0.005 | 17.157 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 268 | LEU | 0 | 0.015 | 0.003 | 16.173 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 269 | LYS | 1 | 0.867 | 0.927 | 18.401 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 270 | GLU | -1 | -0.870 | -0.922 | 20.236 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 271 | LEU | 0 | 0.000 | 0.005 | 14.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 272 | LEU | 0 | -0.060 | -0.022 | 18.199 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 273 | GLN | 0 | -0.092 | -0.039 | 20.427 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 274 | ASN | 0 | -0.035 | -0.020 | 21.078 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 275 | GLY | 0 | 0.018 | 0.026 | 18.377 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 276 | MET | 0 | -0.019 | -0.015 | 10.625 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 277 | ASN | 0 | -0.044 | -0.030 | 15.741 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 278 | GLY | 0 | 0.012 | 0.006 | 16.020 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 279 | ARG | 1 | 0.916 | 0.985 | 12.432 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 280 | THR | 0 | 0.006 | -0.009 | 7.564 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 281 | ILE | 0 | -0.017 | 0.004 | 7.502 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 282 | LEU | 0 | -0.001 | 0.002 | 3.364 | -0.616 | -0.278 | 0.044 | -0.130 | -0.252 | 0.000 |
282 | A | 283 | GLY | 0 | -0.032 | -0.012 | 2.770 | -3.456 | -1.556 | 0.749 | -1.547 | -1.102 | -0.015 |
283 | A | 284 | SER | 0 | -0.035 | -0.012 | 4.463 | 0.301 | 0.320 | 0.000 | -0.008 | -0.011 | 0.000 |
284 | A | 285 | ALA | 0 | 0.043 | 0.007 | 6.734 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 286 | LEU | 0 | -0.030 | -0.009 | 9.884 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 287 | LEU | 0 | 0.006 | 0.003 | 10.054 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 288 | GLU | -1 | -0.769 | -0.874 | 8.362 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 289 | ASP | -1 | -0.732 | -0.827 | 10.866 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 290 | GLU | -1 | -0.750 | -0.836 | 12.265 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 291 | PHE | 0 | -0.014 | -0.011 | 7.014 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 292 | THR | 0 | -0.008 | -0.006 | 12.784 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 293 | PRO | 0 | 0.060 | 0.002 | 15.220 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 294 | PHE | 0 | 0.022 | 0.006 | 16.806 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 295 | ASP | -1 | -0.739 | -0.809 | 13.474 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 296 | VAL | 0 | 0.005 | 0.007 | 11.326 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 297 | VAL | 0 | 0.028 | 0.017 | 13.159 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 298 | ARG | 1 | 0.837 | 0.941 | 15.550 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 299 | GLN | 0 | -0.070 | -0.044 | 8.981 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 300 | CYS | 0 | -0.096 | -0.040 | 10.551 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 301 | SER | -1 | -0.925 | -0.959 | 12.647 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 401 | HOH | 0 | -0.039 | -0.033 | 13.065 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 410 | HOH | 0 | -0.010 | -0.040 | 38.265 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 415 | HOH | 0 | -0.038 | -0.039 | 39.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 416 | HOH | 0 | -0.048 | -0.051 | 43.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 417 | HOH | 0 | -0.038 | -0.031 | 34.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 419 | HOH | 0 | -0.024 | -0.032 | 27.448 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 424 | HOH | 0 | -0.029 | -0.037 | 36.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 426 | HOH | 0 | -0.031 | -0.036 | 29.993 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 427 | HOH | 0 | -0.017 | -0.013 | 17.911 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 431 | HOH | 0 | -0.045 | -0.038 | 17.598 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 433 | HOH | 0 | -0.011 | -0.020 | 19.815 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 434 | HOH | 0 | -0.031 | -0.026 | 7.732 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 438 | HOH | 0 | -0.006 | -0.033 | 25.422 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 439 | HOH | 0 | 0.000 | -0.003 | 17.629 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 440 | HOH | 0 | 0.001 | -0.008 | 24.896 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 442 | HOH | 0 | 0.004 | -0.012 | 36.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 444 | HOH | 0 | 0.023 | 0.008 | 16.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 452 | HOH | 0 | -0.019 | -0.021 | 23.571 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 454 | HOH | 0 | 0.000 | -0.012 | 28.832 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 456 | HOH | 0 | -0.021 | -0.043 | 30.952 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 457 | HOH | 0 | 0.002 | -0.003 | 23.114 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 458 | HOH | 0 | -0.066 | -0.054 | 19.092 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 460 | HOH | 0 | -0.018 | -0.040 | 12.113 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 462 | HOH | 0 | -0.019 | -0.024 | 17.090 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 463 | HOH | 0 | -0.014 | -0.021 | 13.117 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 465 | HOH | 0 | -0.008 | -0.017 | 47.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 468 | HOH | 0 | 0.006 | 0.000 | 22.638 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 469 | HOH | 0 | -0.038 | -0.023 | 30.688 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 476 | HOH | 0 | -0.030 | -0.025 | 28.913 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 480 | HOH | 0 | -0.002 | -0.006 | 48.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 482 | HOH | 0 | -0.026 | -0.022 | 34.251 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 488 | HOH | 0 | -0.009 | -0.008 | 11.753 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 490 | HOH | 0 | 0.039 | 0.022 | 30.455 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 491 | HOH | 0 | -0.020 | -0.023 | 48.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 493 | HOH | 0 | 0.016 | 0.011 | 36.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 495 | HOH | 0 | 0.009 | 0.006 | 11.477 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 508 | HOH | 0 | -0.030 | -0.019 | 31.977 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 520 | HOH | 0 | 0.039 | 0.024 | 47.155 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 521 | HOH | 0 | -0.032 | -0.024 | 18.383 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |