![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R5Q58
Calculation Name: 7VK2-A-Xray89
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7VK2
Chain ID: A
Base Structure: X-ray
Registration Date: 2022-12-13
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 | 331 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4387768.104422 |
---|---|
FMO2-HF: Nuclear repulsion | 4263800.776799 |
FMO2-HF: Total energy | -123967.327623 |
FMO2-MP2: Total energy | -124316.008271 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F018445/ligand_interaction/ligand_F018445.png)
Ligand Interaction
![ligand interaction](./Kdata/F018445/ligand_interaction/ligand_interaction_F018445.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:1:SER)
Summations of interaction energy for
fragment #1(A:1:SER)
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. |
-6.568 | -2.384 | 0.281 | -2.244 | -2.221 | -0.003 |
Interaction energy analysis for fragmet #1(A:1:SER)
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 | 3 | PHE | 0 | 0.005 | -0.007 | 3.802 | -2.664 | -0.458 | -0.018 | -1.228 | -0.960 | 0.006 |
4 | A | 4 | ARG | 1 | 0.915 | 0.946 | 6.744 | 1.483 | 1.483 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.822 | 0.913 | 10.026 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.017 | -0.002 | 9.798 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.031 | 0.017 | 13.413 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.003 | -0.008 | 15.665 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.024 | 0.005 | 16.351 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.026 | -0.008 | 18.946 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.026 | 0.030 | 22.410 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.819 | 0.876 | 22.778 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.022 | 0.009 | 25.306 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.867 | -0.912 | 24.432 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.050 | -0.015 | 28.576 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.021 | -0.010 | 30.564 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.073 | 0.004 | 30.651 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | 0.004 | 0.003 | 33.538 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.003 | -0.011 | 37.190 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.014 | -0.002 | 39.489 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.004 | -0.003 | 42.340 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.052 | -0.023 | 45.469 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.024 | 0.022 | 48.459 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.006 | -0.017 | 48.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.032 | -0.003 | 44.043 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.010 | 0.003 | 40.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.066 | -0.024 | 38.867 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.044 | -0.030 | 34.953 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.024 | 0.005 | 36.883 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.014 | -0.004 | 31.547 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.021 | -0.019 | 35.405 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.006 | 0.000 | 32.477 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.799 | -0.897 | 36.513 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.825 | -0.894 | 39.115 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.020 | -0.011 | 40.574 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.002 | 0.004 | 39.145 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.003 | 0.011 | 37.074 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.030 | 0.010 | 37.958 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.014 | 0.006 | 38.022 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.854 | 0.916 | 40.660 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.021 | -0.020 | 39.802 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.020 | 0.006 | 43.223 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.046 | -0.021 | 44.899 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.075 | -0.020 | 47.272 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.014 | -0.018 | 48.271 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.006 | -0.026 | 48.246 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.896 | -0.950 | 49.257 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.830 | -0.886 | 50.756 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.003 | 0.003 | 44.214 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.018 | 0.019 | 48.211 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.091 | -0.040 | 50.366 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.011 | 0.040 | 48.228 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | -0.002 | -0.008 | 51.528 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.024 | -0.040 | 45.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.876 | -0.929 | 51.240 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.875 | -0.934 | 53.794 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.089 | -0.057 | 51.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.023 | -0.030 | 49.722 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.036 | 0.030 | 52.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.902 | 0.959 | 56.437 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.827 | 0.939 | 51.586 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.055 | 0.017 | 54.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.035 | 0.023 | 51.772 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.015 | 0.003 | 51.622 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.049 | -0.024 | 52.587 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.036 | 0.021 | 47.139 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.026 | -0.010 | 47.282 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.020 | 0.003 | 41.512 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.010 | -0.006 | 41.491 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.048 | 0.023 | 38.184 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.032 | 0.018 | 38.022 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.038 | -0.018 | 38.689 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.019 | -0.005 | 41.659 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | 0.035 | 0.018 | 42.665 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.001 | 0.001 | 40.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.858 | 0.917 | 45.384 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.002 | 0.002 | 46.409 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.038 | -0.029 | 48.696 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.028 | -0.018 | 49.355 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.029 | -0.013 | 48.025 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.029 | -0.004 | 47.227 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.010 | 0.020 | 46.372 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | -0.004 | 0.027 | 41.111 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | 0.013 | 0.001 | 42.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.011 | -0.008 | 41.151 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.050 | -0.020 | 38.777 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.007 | -0.015 | 41.753 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.904 | 0.941 | 41.978 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.020 | -0.001 | 43.296 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.841 | 0.922 | 43.992 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.015 | 0.006 | 43.015 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.811 | -0.911 | 46.158 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.059 | -0.020 | 43.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.031 | -0.002 | 40.575 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.040 | -0.019 | 34.579 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.009 | 0.008 | 37.008 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.879 | 0.937 | 31.928 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.042 | 0.017 | 32.003 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.038 | -0.007 | 28.519 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.937 | 0.955 | 28.653 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.064 | -0.039 | 28.780 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.875 | 0.920 | 26.818 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.006 | 0.006 | 30.719 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.001 | -0.007 | 27.815 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.833 | 0.899 | 31.241 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.042 | -0.007 | 26.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.031 | 0.000 | 27.810 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | -0.014 | -0.023 | 27.212 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.060 | 0.034 | 24.252 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | 0.007 | 0.023 | 22.348 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.027 | -0.033 | 18.060 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.017 | 0.003 | 21.136 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.043 | 0.023 | 19.535 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.011 | 0.013 | 21.845 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.006 | 0.009 | 24.046 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.048 | 0.041 | 26.045 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.032 | 0.005 | 28.376 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.053 | 0.021 | 30.574 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.015 | -0.016 | 34.568 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.042 | 0.026 | 35.530 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.052 | -0.007 | 33.001 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.008 | -0.019 | 27.648 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.068 | -0.038 | 28.130 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.031 | 0.008 | 24.024 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.025 | -0.010 | 19.791 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.003 | 0.013 | 19.822 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.015 | 0.009 | 16.584 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.034 | 0.001 | 19.423 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.046 | 0.015 | 21.157 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.012 | 0.026 | 22.829 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.756 | 0.844 | 23.307 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.055 | 0.026 | 26.788 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.043 | 0.002 | 29.726 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | 0.047 | 0.017 | 31.201 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.006 | -0.003 | 31.085 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.013 | 0.003 | 26.965 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.878 | 0.940 | 26.036 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.021 | 0.018 | 25.695 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.028 | -0.023 | 26.850 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.035 | -0.026 | 28.547 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.068 | 0.047 | 31.792 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.019 | 0.004 | 34.603 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.069 | 0.035 | 37.376 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.036 | -0.026 | 32.673 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.058 | -0.027 | 33.957 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.048 | 0.016 | 35.553 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.043 | -0.015 | 30.046 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.003 | -0.012 | 28.610 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.027 | -0.022 | 26.296 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.037 | -0.038 | 21.849 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.015 | -0.012 | 21.163 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.039 | -0.010 | 20.032 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.888 | -0.929 | 20.123 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.050 | 0.004 | 19.212 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.810 | -0.902 | 21.172 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.059 | -0.012 | 24.494 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.008 | 0.000 | 24.778 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.019 | -0.017 | 25.473 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.068 | 0.035 | 26.638 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | -0.009 | 0.009 | 26.903 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | 0.006 | 0.027 | 28.724 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.046 | 0.043 | 30.624 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.025 | 0.022 | 31.838 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 1 | 0.806 | 0.895 | 33.630 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | 0.002 | 0.021 | 36.422 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.860 | -0.912 | 34.490 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.022 | -0.016 | 36.299 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PRO | 0 | 0.039 | 0.009 | 37.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.041 | -0.026 | 36.475 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.020 | 0.018 | 34.804 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.033 | -0.001 | 31.534 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.026 | -0.016 | 30.667 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | 0.035 | 0.016 | 32.264 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.021 | -0.011 | 33.983 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.057 | -0.020 | 34.842 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.721 | -0.834 | 33.391 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.011 | -0.019 | 32.105 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.978 | -0.979 | 35.608 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.021 | 0.004 | 37.933 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.021 | -0.028 | 38.254 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.036 | 0.003 | 37.127 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.052 | -0.008 | 31.034 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.039 | 0.012 | 35.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.063 | -0.023 | 36.803 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.007 | -0.006 | 35.204 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.034 | 0.021 | 40.571 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.725 | -0.849 | 41.879 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.875 | 0.926 | 43.203 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | -0.007 | 0.010 | 42.546 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | 0.019 | -0.004 | 45.120 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | 0.013 | 0.007 | 44.233 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | -0.011 | 0.006 | 41.425 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.014 | 0.013 | 40.538 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.011 | 0.008 | 35.344 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | -0.001 | -0.003 | 36.605 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.018 | -0.004 | 33.904 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.839 | -0.902 | 28.970 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | 0.014 | 0.008 | 29.195 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.017 | -0.008 | 23.305 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.032 | -0.010 | 22.460 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.039 | -0.026 | 21.970 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.023 | 0.004 | 20.570 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.007 | 0.003 | 18.380 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | -0.009 | 0.017 | 17.043 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.004 | -0.007 | 16.872 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.022 | 0.017 | 14.850 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.003 | 0.000 | 12.412 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.014 | 0.005 | 12.145 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | 0.006 | -0.021 | 12.447 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.024 | 0.019 | 8.508 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | 0.010 | -0.003 | 7.735 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.001 | 0.017 | 8.335 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.041 | -0.024 | 5.369 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.063 | -0.040 | 3.070 | -3.140 | -1.165 | 0.300 | -1.011 | -1.265 | -0.009 |
215 | A | 215 | GLY | 0 | -0.027 | -0.005 | 4.692 | 0.720 | 0.723 | -0.001 | -0.005 | 0.004 | 0.000 |
216 | A | 216 | ASP | -1 | -0.861 | -0.935 | 7.229 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.920 | 0.940 | 8.081 | -0.798 | -0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.037 | -0.013 | 12.990 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.009 | 0.002 | 12.626 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.029 | -0.006 | 14.414 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.030 | -0.023 | 18.159 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.922 | 0.962 | 21.882 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.083 | -0.042 | 24.826 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.048 | -0.001 | 25.252 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.049 | -0.032 | 26.672 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.003 | -0.002 | 28.964 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.051 | 0.022 | 27.869 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.022 | -0.016 | 30.540 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.819 | -0.893 | 31.642 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.042 | 0.023 | 24.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.050 | 0.018 | 29.652 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.012 | 0.012 | 31.311 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.014 | -0.012 | 29.274 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | -0.001 | -0.006 | 28.460 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.022 | 0.000 | 29.693 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.909 | 0.969 | 32.881 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.026 | -0.019 | 28.723 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.029 | -0.007 | 29.473 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.035 | 0.008 | 22.984 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.913 | -0.903 | 26.302 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.017 | 0.002 | 27.823 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.007 | -0.009 | 23.712 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.033 | -0.006 | 27.776 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.006 | -0.031 | 27.564 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.866 | -0.927 | 27.459 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.009 | 0.010 | 23.990 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.038 | -0.018 | 22.854 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.840 | -0.911 | 22.963 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.055 | -0.023 | 20.060 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.044 | -0.022 | 17.642 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.028 | 0.026 | 18.420 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | 0.003 | -0.015 | 16.478 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.038 | 0.023 | 12.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.055 | -0.029 | 14.842 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.022 | -0.020 | 17.492 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.047 | -0.014 | 9.344 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.047 | -0.046 | 11.472 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.000 | 0.016 | 13.992 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | 0.002 | 0.014 | 14.846 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.049 | 0.054 | 18.502 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.058 | 0.021 | 20.258 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.001 | -0.007 | 21.691 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.813 | -0.898 | 21.740 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.019 | 0.008 | 15.109 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.051 | -0.027 | 20.253 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.013 | 0.015 | 23.234 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.012 | 0.010 | 19.495 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | 0.006 | 0.006 | 20.357 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.837 | 0.913 | 21.881 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.856 | -0.923 | 23.737 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.005 | -0.001 | 18.372 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.067 | -0.025 | 22.967 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.047 | -0.025 | 25.718 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.042 | -0.025 | 26.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.028 | 0.034 | 24.765 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | 0.005 | -0.004 | 17.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.068 | -0.038 | 21.204 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.018 | 0.015 | 22.195 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.882 | 0.960 | 15.343 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.011 | -0.007 | 13.660 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.009 | -0.001 | 12.266 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | -0.003 | -0.004 | 7.064 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.033 | -0.007 | 10.076 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.028 | -0.011 | 12.401 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.017 | -0.007 | 15.415 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.049 | -0.014 | 18.372 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | 0.028 | 0.008 | 17.789 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.795 | -0.881 | 14.939 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.728 | -0.823 | 17.790 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.794 | -0.889 | 18.138 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.036 | -0.012 | 11.793 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | -0.007 | -0.010 | 15.823 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.052 | -0.001 | 15.261 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.024 | 0.013 | 14.841 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.719 | -0.803 | 13.821 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | 0.025 | 0.017 | 9.748 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.057 | 0.036 | 9.780 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.822 | 0.919 | 10.974 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.019 | -0.028 | 6.851 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.064 | -0.040 | 5.987 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.077 | -0.052 | 7.054 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.004 | 0.012 | 8.733 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.030 | -0.010 | 9.255 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | 0 | -0.027 | -0.015 | 12.963 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | PHE | 0 | -0.059 | -0.046 | 14.829 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | GLN | -1 | -0.837 | -0.878 | 18.588 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 404 | HOH | 0 | -0.020 | -0.032 | 16.203 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 405 | HOH | 0 | -0.027 | -0.015 | 41.221 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 406 | HOH | 0 | -0.032 | -0.042 | 25.157 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 407 | HOH | 0 | -0.032 | -0.031 | 24.055 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 412 | HOH | 0 | -0.062 | -0.051 | 21.154 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 413 | HOH | 0 | -0.024 | -0.031 | 32.119 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 414 | HOH | 0 | 0.004 | -0.009 | 25.846 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 416 | HOH | 0 | -0.018 | -0.021 | 44.742 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 417 | HOH | 0 | -0.021 | -0.029 | 33.491 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 418 | HOH | 0 | -0.021 | -0.025 | 21.766 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 419 | HOH | 0 | 0.023 | 0.016 | 16.505 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 421 | HOH | 0 | 0.001 | 0.013 | 15.487 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 422 | HOH | 0 | -0.020 | -0.037 | 16.487 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 423 | HOH | 0 | 0.000 | -0.018 | 29.264 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 425 | HOH | 0 | -0.020 | -0.016 | 18.322 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 426 | HOH | 0 | -0.040 | -0.034 | 18.400 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 427 | HOH | 0 | -0.020 | -0.006 | 14.045 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 428 | HOH | 0 | -0.016 | -0.010 | 12.016 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 430 | HOH | 0 | -0.023 | -0.023 | 35.412 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 432 | HOH | 0 | 0.027 | 0.015 | 35.144 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 433 | HOH | 0 | 0.032 | 0.019 | 22.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 435 | HOH | 0 | -0.027 | -0.023 | 31.802 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 436 | HOH | 0 | -0.024 | -0.029 | 42.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 437 | HOH | 0 | -0.008 | -0.007 | 21.295 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 438 | HOH | 0 | 0.050 | 0.023 | 13.396 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |