![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: GN8N1
Calculation Name: 7VK5-B-Xray89
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7VK5
Chain ID: B
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 | 323 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4215343.164908 |
---|---|
FMO2-HF: Nuclear repulsion | 4093798.922959 |
FMO2-HF: Total energy | -121544.241949 |
FMO2-MP2: Total energy | -121885.705981 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F018457/ligand_interaction/ligand_F018457.png)
Ligand Interaction
![ligand interaction](./Kdata/F018457/ligand_interaction/ligand_interaction_F018457.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(B:3:PHE)
Summations of interaction energy for
fragment #1(B:3:PHE)
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. |
-18.063 | -3.366 | 11.322 | -6.772 | -19.243 | -0.01 |
Interaction energy analysis for fragmet #1(B:3:PHE)
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 | B | 5 | LYS | 1 | 0.874 | 0.933 | 3.809 | -0.156 | 1.971 | -0.032 | -0.952 | -1.143 | 0.005 |
4 | B | 6 | MET | 0 | -0.027 | -0.004 | 5.739 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 7 | ALA | 0 | 0.018 | 0.015 | 8.195 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 8 | PHE | 0 | -0.015 | -0.016 | 11.687 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 9 | PRO | 0 | -0.007 | -0.014 | 13.698 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 10 | SER | 0 | 0.029 | -0.016 | 16.620 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 11 | GLY | 0 | 0.021 | 0.020 | 19.682 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 12 | LYS | 1 | 0.861 | 0.934 | 20.281 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 13 | VAL | 0 | 0.031 | 0.015 | 20.911 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 14 | GLU | -1 | -0.799 | -0.865 | 21.708 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 15 | GLY | 0 | -0.070 | -0.027 | 25.442 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 16 | CYS | 0 | -0.022 | -0.008 | 26.971 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 17 | MET | 0 | -0.025 | 0.009 | 26.223 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 18 | VAL | 0 | -0.009 | -0.001 | 29.193 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 19 | GLN | 0 | 0.038 | 0.014 | 32.224 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 20 | VAL | 0 | -0.015 | -0.004 | 34.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 21 | THR | 0 | 0.039 | 0.021 | 36.743 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 22 | CYS | 0 | -0.021 | 0.006 | 39.560 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 23 | GLY | 0 | -0.013 | 0.000 | 41.889 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 24 | THR | 0 | 0.017 | -0.002 | 42.052 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 25 | THR | 0 | -0.034 | 0.008 | 36.768 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 26 | THR | 0 | -0.020 | -0.028 | 35.433 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 27 | LEU | 0 | -0.025 | -0.004 | 31.932 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 28 | ASN | 0 | -0.041 | -0.025 | 28.857 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 29 | GLY | 0 | 0.017 | 0.007 | 30.933 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 30 | LEU | 0 | -0.011 | -0.004 | 26.170 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 31 | TRP | 0 | -0.032 | -0.024 | 29.684 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 32 | LEU | 0 | 0.018 | 0.011 | 27.336 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 33 | ASP | -1 | -0.737 | -0.826 | 31.632 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 34 | ASP | -1 | -0.768 | -0.860 | 34.603 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 35 | VAL | 0 | -0.019 | -0.012 | 34.699 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 36 | VAL | 0 | -0.014 | -0.014 | 33.570 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 37 | TYR | 0 | -0.040 | -0.028 | 30.437 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 38 | CYS | 0 | 0.035 | 0.012 | 31.441 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 39 | PRO | 0 | 0.045 | 0.027 | 29.970 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 40 | ARG | 1 | 0.838 | 0.898 | 32.657 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 41 | HIS | 0 | -0.032 | -0.027 | 31.488 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 42 | VAL | 0 | 0.033 | 0.015 | 35.986 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 43 | ILE | 0 | -0.059 | -0.034 | 37.540 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 44 | CYS | 0 | -0.085 | -0.024 | 39.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 45 | THR | 0 | -0.001 | -0.026 | 40.671 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 46 | SER | 0 | -0.001 | -0.028 | 39.684 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 47 | GLU | -1 | -0.954 | -0.973 | 41.124 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 48 | ASP | -1 | -0.827 | -0.881 | 42.853 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 49 | MET | 0 | -0.053 | -0.028 | 35.898 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 50 | LEU | 0 | 0.003 | 0.021 | 39.621 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 51 | ASN | 0 | -0.006 | -0.012 | 41.264 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 52 | PRO | 0 | 0.018 | 0.035 | 39.506 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 53 | ASN | 0 | -0.001 | -0.016 | 42.306 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 54 | TYR | 0 | 0.015 | -0.043 | 37.017 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 55 | GLU | -1 | -0.902 | -0.944 | 42.530 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 56 | ASP | -1 | -0.858 | -0.922 | 44.938 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 57 | LEU | 0 | -0.099 | -0.066 | 43.138 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 58 | LEU | 0 | 0.000 | -0.005 | 41.997 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 59 | ILE | 0 | -0.014 | 0.007 | 45.293 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 60 | ARG | 1 | 0.914 | 0.961 | 48.625 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 61 | LYS | 1 | 0.905 | 0.980 | 44.503 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 62 | SER | 0 | 0.021 | -0.001 | 47.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 63 | ASN | 0 | 0.034 | 0.009 | 45.808 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 64 | HIS | 0 | 0.026 | 0.009 | 45.771 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 65 | ASN | 0 | -0.063 | -0.027 | 46.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 66 | PHE | 0 | 0.036 | 0.022 | 40.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 67 | LEU | 0 | -0.029 | -0.015 | 41.756 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 68 | VAL | 0 | 0.028 | 0.013 | 36.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 69 | GLN | 0 | -0.048 | -0.025 | 37.626 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 70 | ALA | 0 | 0.033 | 0.009 | 35.443 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 71 | GLY | 0 | 0.027 | 0.018 | 35.159 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 72 | ASN | 0 | -0.032 | -0.038 | 35.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 73 | VAL | 0 | 0.009 | 0.021 | 39.195 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 74 | GLN | 0 | 0.016 | 0.019 | 39.851 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 75 | LEU | 0 | 0.016 | 0.014 | 37.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 76 | ARG | 1 | 0.857 | 0.923 | 41.833 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 77 | VAL | 0 | 0.022 | 0.014 | 40.918 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 78 | ILE | 0 | -0.040 | -0.031 | 43.313 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 79 | GLY | 0 | -0.019 | -0.014 | 43.784 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 80 | HIS | 0 | -0.035 | -0.010 | 41.532 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 81 | SER | 0 | 0.015 | 0.006 | 39.782 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 82 | MET | 0 | 0.018 | 0.014 | 37.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 83 | GLN | 0 | 0.043 | 0.032 | 32.923 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 84 | ASN | 0 | 0.066 | 0.049 | 33.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 85 | CYS | 0 | -0.051 | -0.037 | 32.197 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 86 | VAL | 0 | -0.029 | 0.003 | 30.224 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 87 | LEU | 0 | -0.020 | -0.013 | 33.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 88 | LYS | 1 | 0.859 | 0.925 | 34.057 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 89 | LEU | 0 | -0.008 | -0.011 | 36.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 90 | LYS | 1 | 0.828 | 0.915 | 38.069 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 91 | VAL | 0 | -0.004 | -0.004 | 38.167 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 92 | ASP | -1 | -0.823 | -0.917 | 41.073 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 93 | THR | 0 | -0.063 | -0.022 | 39.506 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 94 | ALA | 0 | 0.008 | -0.004 | 37.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 95 | ASN | 0 | -0.001 | -0.004 | 31.146 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 96 | PRO | 0 | -0.006 | -0.007 | 34.161 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 97 | LYS | 1 | 0.901 | 0.945 | 29.795 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 98 | THR | 0 | -0.008 | 0.009 | 29.107 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 99 | PRO | 0 | -0.021 | -0.001 | 25.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 100 | LYS | 1 | 0.894 | 0.922 | 25.292 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 101 | TYR | 0 | -0.047 | -0.027 | 24.202 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 102 | LYS | 1 | 0.943 | 0.958 | 23.409 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 103 | PHE | 0 | 0.018 | 0.029 | 23.681 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 104 | VAL | 0 | -0.022 | -0.014 | 19.631 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 105 | ARG | 1 | 0.866 | 0.930 | 22.476 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 106 | ILE | 0 | -0.028 | 0.007 | 16.342 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 107 | GLN | 0 | 0.041 | 0.001 | 17.934 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 108 | PRO | 0 | -0.004 | -0.020 | 17.025 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 109 | GLY | 0 | 0.047 | 0.027 | 13.492 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 110 | GLN | 0 | 0.035 | 0.048 | 11.980 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 111 | THR | 0 | -0.034 | -0.022 | 8.338 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 112 | PHE | 0 | -0.013 | -0.004 | 11.518 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 113 | SER | 0 | 0.015 | 0.012 | 12.568 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 114 | VAL | 0 | 0.007 | 0.010 | 14.577 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 115 | LEU | 0 | -0.001 | 0.000 | 17.785 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 116 | ALA | 0 | 0.026 | 0.019 | 20.599 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 117 | CYS | 0 | -0.061 | -0.013 | 22.301 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 118 | TYR | 0 | 0.055 | 0.027 | 24.407 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 119 | ASN | 0 | -0.035 | -0.018 | 29.118 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 120 | GLY | 0 | 0.011 | 0.009 | 30.781 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 121 | SER | 0 | -0.070 | -0.025 | 29.367 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 122 | PRO | 0 | -0.002 | -0.029 | 24.004 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 123 | SER | 0 | -0.042 | -0.014 | 24.067 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 124 | GLY | 0 | 0.025 | 0.005 | 19.963 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 125 | VAL | 0 | -0.031 | -0.014 | 15.620 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 126 | TYR | 0 | -0.033 | -0.005 | 13.950 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 127 | GLN | 0 | 0.013 | 0.001 | 8.456 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 128 | CYS | 0 | -0.053 | -0.012 | 11.283 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 129 | ALA | 0 | 0.055 | 0.013 | 10.380 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 130 | MET | 0 | -0.049 | -0.006 | 12.406 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 131 | ARG | 1 | 0.800 | 0.876 | 12.181 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 132 | PRO | 0 | 0.051 | 0.022 | 15.592 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 133 | ASN | 0 | -0.072 | -0.004 | 18.677 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 134 | PHE | 0 | -0.001 | -0.016 | 20.385 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 135 | THR | 0 | -0.035 | -0.016 | 20.018 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 136 | ILE | 0 | 0.040 | 0.020 | 16.873 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 137 | LYS | 1 | 0.971 | 0.977 | 15.061 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 138 | GLY | 0 | 0.061 | 0.026 | 15.957 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 139 | SER | 0 | -0.043 | -0.016 | 18.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 140 | PHE | 0 | -0.045 | -0.034 | 20.674 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 141 | LEU | 0 | 0.037 | 0.021 | 23.717 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 142 | ASN | 0 | 0.038 | -0.002 | 26.483 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 143 | GLY | 0 | 0.059 | 0.045 | 29.566 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 144 | SER | 0 | 0.015 | 0.006 | 25.367 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 145 | CYS | 0 | 0.002 | 0.023 | 26.420 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 146 | GLY | 0 | 0.043 | 0.003 | 27.806 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 147 | SER | 0 | -0.057 | -0.022 | 23.199 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 148 | VAL | 0 | 0.002 | 0.004 | 22.367 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 149 | GLY | 0 | -0.006 | -0.010 | 18.899 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 150 | PHE | 0 | -0.063 | -0.050 | 17.085 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 151 | ASN | 0 | 0.047 | 0.015 | 13.096 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 152 | ILE | 0 | -0.026 | -0.011 | 14.939 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 153 | ASP | -1 | -0.855 | -0.919 | 15.305 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 154 | TYR | 0 | 0.001 | -0.005 | 16.938 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 155 | ASP | -1 | -0.892 | -0.960 | 18.815 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 156 | CYS | 0 | -0.012 | 0.003 | 21.231 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 157 | VAL | 0 | -0.007 | 0.010 | 19.896 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 158 | SER | 0 | -0.010 | -0.012 | 18.658 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 159 | PHE | 0 | 0.034 | 0.005 | 19.463 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 160 | CYS | 0 | 0.026 | 0.024 | 18.364 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 161 | TYR | 0 | 0.018 | 0.020 | 20.275 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 162 | MET | 0 | -0.003 | 0.013 | 22.103 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 163 | HIS | 0 | -0.006 | 0.005 | 23.638 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 164 | HIS | 0 | -0.017 | -0.019 | 25.145 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 165 | MET | 0 | -0.005 | 0.003 | 27.235 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 166 | GLU | -1 | -0.865 | -0.930 | 25.932 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 167 | LEU | 0 | -0.049 | -0.020 | 25.070 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 168 | PRO | 0 | 0.048 | 0.010 | 26.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 169 | THR | 0 | -0.045 | -0.030 | 24.255 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 170 | GLY | 0 | 0.022 | 0.021 | 23.243 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 171 | VAL | 0 | -0.086 | -0.024 | 20.498 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 172 | HIS | 0 | 0.030 | 0.018 | 21.410 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 173 | ALA | 0 | 0.028 | 0.005 | 22.164 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 174 | GLY | 0 | 0.014 | -0.009 | 24.382 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 175 | THR | 0 | -0.019 | -0.010 | 25.060 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 176 | ASP | -1 | -0.726 | -0.850 | 24.504 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 177 | LEU | 0 | -0.019 | -0.015 | 24.239 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 178 | GLU | -1 | -0.939 | -0.929 | 27.390 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 179 | GLY | 0 | -0.016 | -0.005 | 29.334 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 180 | ASN | 0 | -0.048 | -0.029 | 28.402 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 181 | PHE | 0 | 0.009 | -0.028 | 26.767 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 182 | TYR | 0 | -0.100 | -0.030 | 21.741 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 183 | GLY | 0 | 0.055 | 0.024 | 25.090 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 184 | PRO | 0 | -0.051 | -0.011 | 26.296 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 185 | PHE | 0 | -0.024 | -0.020 | 24.855 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 186 | VAL | 0 | 0.017 | 0.002 | 30.357 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 187 | ASP | -1 | -0.743 | -0.833 | 32.832 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 188 | ARG | 1 | 0.851 | 0.920 | 33.905 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 189 | GLN | 0 | -0.016 | -0.001 | 34.661 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 190 | THR | 0 | 0.018 | -0.007 | 35.501 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 191 | ALA | 0 | 0.004 | 0.011 | 34.524 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 192 | GLN | 0 | -0.004 | 0.007 | 30.837 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 193 | ALA | 0 | 0.013 | 0.008 | 29.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 194 | ALA | 0 | 0.015 | 0.003 | 24.128 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 195 | GLY | 0 | 0.009 | 0.006 | 25.327 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 196 | THR | 0 | 0.004 | -0.016 | 23.479 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 197 | ASP | -1 | -0.893 | -0.943 | 17.797 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 198 | THR | 0 | -0.023 | -0.029 | 18.535 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 199 | THR | 0 | -0.005 | -0.001 | 12.668 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 200 | ILE | 0 | -0.023 | -0.007 | 11.468 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 201 | THR | 0 | 0.015 | -0.020 | 11.520 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 202 | VAL | 0 | 0.020 | 0.004 | 11.644 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 203 | ASN | 0 | 0.023 | 0.007 | 7.825 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 204 | VAL | 0 | 0.000 | 0.024 | 7.044 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 205 | LEU | 0 | -0.002 | -0.002 | 8.253 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 206 | ALA | 0 | 0.028 | 0.022 | 6.262 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 207 | TRP | 0 | 0.002 | 0.003 | 2.320 | -0.370 | 0.945 | 0.754 | -0.467 | -1.602 | 0.004 |
206 | B | 208 | LEU | 0 | 0.000 | -0.008 | 5.021 | 0.454 | 0.522 | -0.001 | 0.000 | -0.066 | 0.000 |
207 | B | 209 | TYR | 0 | -0.020 | -0.037 | 8.027 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 210 | ALA | 0 | 0.045 | 0.025 | 3.529 | -1.123 | -0.043 | 0.178 | -0.429 | -0.829 | 0.004 |
209 | B | 211 | ALA | 0 | -0.018 | -0.001 | 5.666 | -0.418 | -0.235 | -0.001 | -0.003 | -0.179 | 0.000 |
210 | B | 212 | VAL | 0 | 0.000 | 0.002 | 6.757 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 213 | ILE | 0 | -0.043 | -0.022 | 6.618 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 214 | ASN | 0 | -0.079 | -0.045 | 3.228 | -1.866 | -0.992 | 0.027 | -0.268 | -0.632 | 0.000 |
213 | B | 215 | GLY | 0 | 0.005 | 0.011 | 6.705 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 216 | ASP | -1 | -0.889 | -0.953 | 8.381 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 217 | ARG | 1 | 0.949 | 0.960 | 10.074 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 218 | TRP | 0 | -0.030 | -0.018 | 12.038 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 219 | PHE | 0 | 0.024 | 0.013 | 10.448 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 220 | LEU | 0 | -0.014 | 0.033 | 14.293 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 221 | ASN | 0 | -0.008 | -0.019 | 17.435 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 222 | ARG | 1 | 0.958 | 0.981 | 21.037 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 223 | PHE | 0 | -0.030 | -0.015 | 23.144 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 224 | THR | 0 | 0.035 | 0.011 | 22.209 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 225 | THR | 0 | -0.034 | -0.001 | 21.168 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 226 | THR | 0 | -0.004 | -0.034 | 23.796 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 227 | LEU | 0 | 0.072 | 0.021 | 21.196 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 228 | ASN | 0 | 0.000 | -0.007 | 23.690 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 229 | ASP | -1 | -0.872 | -0.909 | 25.568 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 230 | PHE | 0 | -0.017 | -0.017 | 16.429 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 231 | ASN | 0 | 0.074 | 0.036 | 21.739 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 232 | LEU | 0 | 0.025 | 0.023 | 23.089 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 233 | VAL | 0 | -0.018 | -0.007 | 21.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 234 | ALA | 0 | 0.016 | 0.002 | 19.208 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 235 | MET | 0 | 0.010 | -0.011 | 20.651 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 236 | LYS | 1 | 0.895 | 0.978 | 23.217 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 237 | TYR | 0 | -0.033 | -0.031 | 19.729 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 238 | ASN | 0 | -0.035 | -0.003 | 19.668 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 239 | TYR | 0 | 0.000 | -0.018 | 13.413 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 240 | GLU | -1 | -0.830 | -0.856 | 16.789 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 241 | PRO | 0 | -0.018 | -0.012 | 18.280 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 242 | LEU | 0 | -0.015 | 0.009 | 15.562 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 243 | THR | 0 | 0.018 | -0.023 | 18.962 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 244 | GLN | 0 | -0.016 | -0.034 | 19.562 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 245 | ASP | -1 | -0.844 | -0.920 | 19.522 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 246 | HIS | 0 | 0.002 | 0.006 | 15.507 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 247 | VAL | 0 | -0.027 | -0.009 | 15.168 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 248 | ASP | -1 | -0.841 | -0.914 | 16.529 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 249 | ILE | 0 | -0.058 | -0.027 | 12.099 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 250 | LEU | 0 | -0.047 | -0.026 | 10.264 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 251 | GLY | 0 | 0.035 | 0.027 | 12.847 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 252 | PRO | 0 | -0.017 | -0.024 | 12.534 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 253 | LEU | 0 | 0.024 | 0.018 | 7.386 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 254 | SER | 0 | -0.060 | -0.033 | 11.420 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 255 | ALA | 0 | -0.018 | 0.001 | 14.483 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 256 | GLN | 0 | -0.008 | -0.010 | 10.414 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 257 | THR | 0 | -0.053 | -0.038 | 10.997 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 258 | GLY | 0 | -0.002 | 0.015 | 13.813 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 259 | ILE | 0 | -0.021 | 0.006 | 13.944 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 260 | ALA | 0 | 0.065 | 0.051 | 15.820 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 261 | VAL | 0 | 0.072 | 0.035 | 14.951 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 262 | LEU | 0 | 0.010 | -0.002 | 16.754 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 263 | ASP | -1 | -0.864 | -0.918 | 19.108 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 264 | MET | 0 | 0.036 | 0.018 | 11.517 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 265 | CYS | 0 | -0.057 | -0.034 | 15.642 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 266 | ALA | 0 | -0.043 | -0.015 | 17.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 267 | SER | 0 | 0.020 | -0.010 | 15.733 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 268 | LEU | 0 | -0.030 | -0.008 | 12.993 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 269 | LYS | 1 | 0.913 | 0.958 | 15.816 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 270 | GLU | -1 | -0.874 | -0.930 | 19.450 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 271 | LEU | 0 | -0.028 | -0.021 | 13.182 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 272 | LEU | 0 | -0.048 | -0.013 | 16.344 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 273 | GLN | 0 | -0.099 | -0.039 | 18.760 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 274 | ASN | 0 | -0.066 | -0.030 | 21.519 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 275 | GLY | 0 | 0.040 | 0.033 | 18.437 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 276 | MET | 0 | -0.047 | -0.038 | 11.194 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 277 | ASN | 0 | -0.051 | -0.029 | 16.868 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 278 | GLY | 0 | 0.009 | 0.018 | 18.762 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 279 | ARG | 1 | 0.865 | 0.960 | 12.025 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 280 | THR | 0 | -0.010 | -0.024 | 10.556 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 281 | ILE | 0 | -0.010 | 0.001 | 7.423 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 282 | LEU | 0 | -0.002 | 0.000 | 2.805 | -1.423 | -0.172 | 0.274 | -0.325 | -1.200 | 0.001 |
281 | B | 283 | GLY | 0 | -0.039 | -0.008 | 5.527 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 284 | SER | 0 | 0.006 | 0.004 | 7.663 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 285 | ALA | 0 | 0.011 | -0.004 | 9.270 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 286 | LEU | 0 | -0.038 | -0.020 | 10.716 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 287 | LEU | 0 | 0.012 | 0.009 | 9.297 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 288 | GLU | -1 | -0.775 | -0.879 | 4.646 | -1.060 | -0.991 | -0.001 | -0.003 | -0.064 | 0.000 |
287 | B | 289 | ASP | -1 | -0.734 | -0.837 | 7.213 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 290 | GLU | -1 | -0.835 | -0.902 | 7.016 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 291 | PHE | 0 | -0.016 | -0.019 | 2.781 | -4.704 | -2.101 | 4.902 | -1.603 | -5.902 | -0.018 |
290 | B | 292 | THR | 0 | -0.020 | -0.012 | 5.103 | 0.156 | 0.214 | -0.001 | -0.003 | -0.053 | 0.000 |
291 | B | 293 | PRO | 0 | 0.050 | -0.003 | 5.629 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 294 | PHE | 0 | 0.035 | 0.012 | 6.953 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 295 | ASP | -1 | -0.761 | -0.822 | 4.509 | -0.909 | -0.809 | -0.001 | -0.007 | -0.091 | 0.000 |
294 | B | 296 | VAL | 0 | -0.006 | -0.002 | 2.342 | -2.110 | -0.936 | 1.340 | -0.706 | -1.808 | 0.003 |
295 | B | 297 | VAL | 0 | 0.011 | 0.003 | 3.466 | -0.282 | -0.015 | 0.009 | 0.024 | -0.301 | -0.001 |
296 | B | 298 | ARG | 1 | 0.856 | 0.912 | 6.539 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 299 | GLN | 0 | -0.082 | -0.046 | 2.360 | -2.428 | 0.483 | 1.669 | -1.353 | -3.227 | -0.004 |
298 | B | 300 | CYS | 0 | -0.110 | -0.047 | 2.392 | -0.532 | 0.039 | 2.207 | -0.656 | -2.122 | -0.004 |
299 | B | 301 | SER | -1 | -0.937 | -0.959 | 4.715 | -0.065 | -0.019 | -0.001 | -0.021 | -0.024 | 0.000 |
300 | B | 401 | HOH | 0 | -0.036 | -0.039 | 17.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 403 | HOH | 0 | 0.022 | 0.021 | 9.394 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 404 | HOH | 0 | -0.024 | -0.033 | 23.935 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 405 | HOH | 0 | -0.008 | -0.031 | 5.692 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 406 | HOH | 0 | -0.036 | -0.040 | 31.131 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 407 | HOH | 0 | -0.044 | -0.040 | 19.482 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 408 | HOH | 0 | -0.014 | -0.014 | 33.027 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 409 | HOH | 0 | 0.006 | -0.002 | 17.706 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 410 | HOH | 0 | -0.008 | -0.015 | 17.856 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 411 | HOH | 0 | -0.015 | -0.019 | 6.735 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 412 | HOH | 0 | -0.056 | -0.054 | 34.234 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 413 | HOH | 0 | 0.016 | 0.014 | 36.676 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 414 | HOH | 0 | 0.032 | 0.015 | 25.270 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 415 | HOH | 0 | -0.002 | -0.017 | 31.156 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 417 | HOH | 0 | -0.063 | -0.046 | 21.578 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 418 | HOH | 0 | -0.024 | -0.032 | 23.300 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 419 | HOH | 0 | 0.001 | 0.003 | 10.424 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 421 | HOH | 0 | 0.032 | 0.022 | 31.650 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 422 | HOH | 0 | -0.002 | -0.007 | 11.021 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 424 | HOH | 0 | -0.063 | -0.050 | 11.140 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 425 | HOH | 0 | -0.021 | -0.011 | 10.207 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 426 | HOH | 0 | -0.041 | -0.038 | 36.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 428 | HOH | 0 | -0.015 | -0.008 | 30.114 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 429 | HOH | 0 | -0.014 | -0.009 | 6.298 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |