![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Q8QZY
Calculation Name: 7N44-A-Xray89
Preferred Name:
Target Type:
Ligand Name: 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione
ligand 3-letter code: 06I
PDB ID: 7N44
Chain ID: A
Base Structure: X-ray
Registration Date: 2021-08-02
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 328 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4388295.668756 |
---|---|
FMO2-HF: Nuclear repulsion | 4264477.052625 |
FMO2-HF: Total energy | -123818.616131 |
FMO2-MP2: Total energy | -124165.179594 |
3D Structure
Ligand structure
06I
![ligand structure](./Kdata/F015043/ligand_interaction/ligand_F015043.png)
Ligand Interaction
![ligand interaction](./Kdata/F015043/ligand_interaction/ligand_interaction_F015043.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. |
-146.564 | -95.431 | 82.818 | -35.130 | -98.823 | -0.036 |
Interactive mode: IFIE and PIEDA for fragment #328(A:401:06I )
Summations of interaction energy for
fragment #328(A:401:06I )
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. |
-146.564 | -95.431 | 82.818 | -35.13 | -98.823 | 0.036 |
Interaction energy analysis for fragmet #328(A:401:06I )
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 1 | SER | 0 | 0.011 | 0.009 | 33.967 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.047 | -0.022 | 30.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.015 | 0.001 | 25.319 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.917 | 0.943 | 23.266 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.885 | 0.932 | 16.994 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.044 | 0.000 | 20.172 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.023 | 0.020 | 17.640 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.001 | -0.010 | 19.590 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.015 | -0.004 | 20.232 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.034 | -0.003 | 18.062 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.030 | 0.035 | 19.722 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.861 | 0.904 | 21.550 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.024 | 0.013 | 15.767 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.867 | -0.917 | 17.021 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.073 | -0.027 | 17.315 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.021 | -0.012 | 17.438 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.048 | 0.020 | 11.091 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.010 | -0.003 | 11.855 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.016 | -0.007 | 7.659 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | 0.002 | -0.006 | 7.703 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.016 | -0.024 | 6.772 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | 0.007 | 0.025 | 6.881 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.000 | 0.008 | 7.260 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.006 | -0.010 | 6.711 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.038 | 0.007 | 2.500 | -1.029 | -0.060 | 2.456 | -0.942 | -2.484 | 0.010 |
26 | A | 26 | THR | 0 | 0.023 | 0.010 | 2.313 | -5.994 | -4.895 | 1.402 | -0.878 | -1.624 | 0.011 |
27 | A | 27 | LEU | 0 | -0.040 | -0.013 | 2.428 | -7.139 | -3.918 | 2.228 | -2.013 | -3.436 | -0.019 |
28 | A | 28 | ASN | 0 | -0.016 | -0.014 | 3.922 | -1.016 | -0.732 | 0.002 | -0.068 | -0.218 | 0.000 |
29 | A | 29 | GLY | 0 | 0.009 | 0.000 | 7.292 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.004 | -0.004 | 10.426 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.025 | -0.024 | 14.004 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.002 | 0.000 | 16.858 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.778 | -0.883 | 20.204 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.851 | -0.906 | 21.692 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.019 | -0.013 | 18.127 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.003 | -0.003 | 12.919 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.014 | 0.014 | 14.046 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.015 | -0.001 | 8.612 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.048 | 0.029 | 6.087 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.849 | 0.908 | 6.760 | -1.553 | -1.553 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.047 | -0.035 | 2.788 | -9.249 | -4.927 | 3.106 | -1.560 | -5.868 | -0.003 |
42 | A | 42 | VAL | 0 | 0.021 | 0.003 | 5.240 | -2.217 | -1.980 | -0.001 | -0.016 | -0.221 | 0.000 |
43 | A | 43 | ILE | 0 | -0.075 | -0.045 | 6.608 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.092 | -0.043 | 4.347 | 0.411 | 0.692 | 0.004 | -0.028 | -0.257 | 0.000 |
45 | A | 45 | NME | 0 | 0.012 | 0.030 | 5.883 | -1.583 | -1.583 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ACE | 0 | -0.013 | -0.024 | 4.696 | -0.726 | -0.909 | -0.001 | -0.028 | 0.212 | 0.000 |
47 | A | 47 | GLU | -1 | -0.928 | -0.968 | 5.236 | -0.429 | -0.283 | -0.001 | -0.008 | -0.138 | 0.000 |
48 | A | 48 | ASP | -1 | -0.781 | -0.896 | 7.971 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.046 | -0.032 | 2.597 | -3.977 | -0.950 | 3.872 | -1.209 | -5.690 | 0.001 |
50 | A | 50 | LEU | 0 | 0.048 | 0.042 | 4.423 | 1.079 | 1.398 | 0.001 | -0.027 | -0.293 | 0.000 |
51 | A | 51 | ASN | 0 | -0.093 | -0.051 | 6.677 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.007 | 0.032 | 4.765 | -0.398 | -0.277 | 0.000 | -0.010 | -0.111 | 0.000 |
53 | A | 53 | ASN | 0 | 0.015 | 0.007 | 8.072 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.038 | -0.031 | 3.540 | -1.211 | -0.421 | 0.075 | -0.273 | -0.592 | -0.002 |
55 | A | 55 | GLU | -1 | -0.880 | -0.949 | 10.062 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.862 | -0.927 | 13.815 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.104 | -0.061 | 9.027 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.010 | -0.017 | 12.708 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.030 | 0.023 | 14.012 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.806 | 0.926 | 11.713 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.836 | 0.931 | 10.531 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.031 | 0.004 | 16.472 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.027 | 0.018 | 16.718 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.027 | 0.008 | 16.804 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.054 | -0.023 | 13.649 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.009 | 0.004 | 11.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.021 | -0.007 | 11.392 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.042 | 0.014 | 11.293 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.025 | 0.001 | 12.500 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.050 | 0.014 | 13.287 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.024 | 0.014 | 15.015 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.031 | -0.024 | 15.912 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.033 | -0.014 | 18.373 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | 0.050 | 0.034 | 14.854 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.008 | 0.002 | 16.622 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.888 | 0.938 | 18.208 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.034 | 0.021 | 15.590 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.086 | -0.057 | 19.067 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.001 | -0.011 | 20.401 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.028 | -0.020 | 16.631 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.034 | 0.000 | 17.340 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.015 | 0.027 | 11.491 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.012 | 0.029 | 14.020 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.014 | 0.000 | 13.201 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.040 | -0.010 | 7.721 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.001 | 0.009 | 8.837 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.025 | -0.019 | 11.384 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.880 | 0.932 | 12.955 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.004 | -0.012 | 12.542 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.828 | 0.917 | 16.871 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.017 | -0.003 | 17.541 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.862 | -0.927 | 20.588 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.046 | -0.014 | 22.427 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.022 | 0.000 | 22.372 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.015 | -0.014 | 19.485 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.002 | 0.006 | 22.425 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.889 | 0.940 | 20.632 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.009 | 0.012 | 22.562 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.059 | -0.015 | 22.252 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.865 | 0.871 | 25.220 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.057 | -0.054 | 21.705 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.837 | 0.846 | 22.854 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | -0.010 | 0.002 | 18.952 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.007 | -0.004 | 19.692 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.821 | 0.900 | 15.413 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.056 | -0.026 | 16.470 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.018 | -0.007 | 19.813 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.018 | 0.004 | 18.360 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.045 | 0.017 | 19.696 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.007 | 0.004 | 20.580 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.017 | -0.029 | 18.137 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.024 | -0.014 | 12.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.011 | 0.009 | 15.938 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.006 | 0.009 | 9.258 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.008 | 0.011 | 12.604 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.056 | 0.047 | 8.590 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.054 | -0.010 | 8.857 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.034 | 0.017 | 6.064 | 0.861 | 0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.024 | -0.020 | 6.291 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.035 | 0.019 | 7.874 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.056 | -0.014 | 10.046 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.002 | -0.027 | 11.876 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.058 | -0.027 | 11.377 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.016 | 0.003 | 13.271 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.022 | -0.008 | 13.195 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | 0.004 | 0.008 | 7.629 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.018 | 0.016 | 14.430 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.055 | -0.012 | 12.653 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.048 | 0.018 | 14.779 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.004 | 0.034 | 13.186 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.704 | 0.807 | 14.183 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.018 | 0.013 | 16.335 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.030 | 0.006 | 12.665 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | 0.007 | -0.008 | 12.499 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.010 | -0.005 | 8.846 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.006 | 0.004 | 8.674 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.862 | 0.935 | 9.303 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.015 | 0.016 | 7.524 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.023 | -0.024 | 6.271 | -0.765 | -0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.029 | -0.016 | 2.723 | -0.623 | 0.936 | 0.986 | -0.670 | -1.875 | 0.007 |
141 | A | 141 | LEU | 0 | 0.059 | 0.039 | 2.440 | -8.535 | -6.575 | 1.831 | -1.245 | -2.545 | -0.012 |
142 | A | 142 | ASN | 0 | 0.046 | 0.008 | 2.336 | -3.623 | 1.800 | 3.725 | -2.506 | -6.642 | -0.006 |
143 | A | 143 | GLY | 0 | 0.023 | 0.021 | 2.304 | -2.415 | -0.991 | 3.042 | -1.397 | -3.069 | 0.016 |
144 | A | 144 | SER | 0 | 0.015 | 0.013 | 2.948 | 0.080 | 1.027 | 0.592 | 0.793 | -2.332 | 0.004 |
145 | A | 145 | CYS | 0 | -0.033 | 0.005 | 2.075 | -10.022 | -13.532 | 18.512 | -5.129 | -9.873 | 0.030 |
146 | A | 146 | GLY | 0 | 0.046 | 0.003 | 4.202 | -1.500 | -1.234 | 0.003 | -0.061 | -0.207 | 0.000 |
147 | A | 147 | SER | 0 | -0.054 | -0.021 | 6.768 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | 0.011 | -0.002 | 8.585 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.032 | -0.024 | 11.312 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.033 | -0.031 | 13.443 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.038 | 0.011 | 17.178 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.031 | -0.006 | 20.699 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.799 | -0.902 | 23.744 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | -0.034 | -0.014 | 27.267 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.861 | -0.921 | 28.319 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYM | -1 | -0.828 | -0.808 | 26.502 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.008 | 0.003 | 19.878 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | 0.015 | 0.016 | 21.378 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.017 | -0.003 | 16.020 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.025 | 0.011 | 15.564 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.014 | 0.022 | 6.975 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.035 | 0.041 | 8.885 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | -0.025 | -0.020 | 1.991 | -12.170 | -13.848 | 9.058 | -2.988 | -4.392 | 0.029 |
164 | A | 164 | HIS | 0 | -0.002 | -0.006 | 5.168 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | -0.001 | 0.009 | 2.356 | -9.669 | -2.939 | 5.394 | -3.130 | -8.993 | 0.019 |
166 | A | 166 | GLU | -1 | -0.828 | -0.898 | 2.015 | -27.486 | -23.515 | 9.680 | -3.860 | -9.791 | -0.014 |
167 | A | 167 | LEU | 0 | -0.012 | -0.005 | 2.423 | -9.340 | -5.945 | 2.264 | -1.797 | -3.862 | -0.021 |
168 | A | 168 | PRO | 0 | 0.025 | -0.004 | 2.877 | -2.527 | -0.927 | 2.997 | -0.950 | -3.648 | 0.004 |
169 | A | 169 | THR | 0 | -0.039 | -0.027 | 5.575 | -0.509 | -0.401 | -0.001 | -0.019 | -0.088 | 0.000 |
170 | A | 170 | GLY | 0 | 0.010 | 0.014 | 6.512 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.047 | -0.005 | 6.687 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.037 | -0.035 | 3.304 | 1.088 | 1.941 | 0.022 | -0.190 | -0.685 | 0.001 |
173 | A | 173 | ALA | 0 | 0.032 | 0.014 | 5.733 | -1.028 | -1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.038 | 0.002 | 6.807 | 1.388 | 1.388 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.035 | -0.004 | 8.953 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.751 | -0.852 | 12.106 | 0.966 | 0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.020 | -0.027 | 14.038 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.947 | -0.964 | 15.919 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.003 | 0.001 | 12.295 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.038 | -0.030 | 11.824 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.043 | 0.003 | 6.033 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.051 | -0.011 | 12.027 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.062 | 0.023 | 11.029 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.046 | -0.014 | 9.246 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.026 | 0.000 | 5.640 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.028 | 0.023 | 5.856 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.698 | -0.801 | 3.234 | 0.580 | 1.252 | 0.382 | -0.161 | -0.894 | 0.002 |
188 | A | 188 | ARG | 1 | 0.922 | 0.952 | 3.538 | -2.160 | -0.671 | 0.597 | -0.512 | -1.574 | -0.004 |
189 | A | 189 | GLN | 0 | -0.002 | 0.005 | 2.580 | -15.800 | -7.341 | 5.437 | -3.916 | -9.979 | 0.005 |
190 | A | 190 | THR | 0 | 0.000 | -0.018 | 2.747 | -1.734 | -0.798 | 0.991 | 0.953 | -2.880 | 0.000 |
191 | A | 191 | ALA | 0 | -0.010 | -0.015 | 2.840 | -5.000 | -3.967 | 3.615 | -1.444 | -3.204 | -0.018 |
192 | A | 192 | GLN | 0 | 0.035 | 0.020 | 2.758 | -0.328 | 0.355 | 0.549 | 0.178 | -1.410 | -0.004 |
193 | A | 193 | ALA | 0 | -0.011 | 0.010 | 4.827 | 0.072 | 0.128 | -0.001 | -0.001 | -0.053 | 0.000 |
194 | A | 194 | ALA | 0 | 0.071 | 0.034 | 8.015 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.005 | 0.010 | 9.413 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | -0.020 | -0.015 | 12.840 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.768 | -0.877 | 15.232 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.005 | -0.011 | 16.816 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.032 | -0.014 | 20.237 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.042 | -0.009 | 19.374 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.023 | -0.025 | 23.715 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.016 | 0.002 | 26.669 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.031 | 0.012 | 21.898 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | -0.015 | 0.015 | 25.056 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.011 | -0.009 | 26.932 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.028 | 0.023 | 27.665 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | 0.009 | 0.003 | 25.825 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.007 | 0.005 | 28.264 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | 0.001 | -0.022 | 31.475 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.043 | 0.026 | 29.486 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.016 | -0.011 | 30.867 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.038 | -0.017 | 32.385 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.028 | -0.011 | 33.982 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.046 | -0.030 | 31.949 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.017 | 0.002 | 34.946 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.871 | -0.945 | 32.655 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.957 | 0.962 | 35.595 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.027 | -0.006 | 32.802 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.007 | 0.003 | 33.651 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.007 | 0.010 | 37.093 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.022 | 0.010 | 39.648 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | NME | 0 | -0.015 | 0.077 | 42.295 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 222 | ACE | 0 | -0.004 | 0.326 | 42.610 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 223 | PHE | 0 | -0.109 | -0.370 | 42.015 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 224 | THR | 0 | 0.102 | -0.074 | 42.416 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 225 | THR | 0 | -0.054 | -0.045 | 38.628 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 226 | THR | 0 | 0.012 | 0.003 | 40.741 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 227 | LEU | 0 | 0.069 | 0.036 | 35.014 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 228 | ASN | 0 | -0.014 | -0.014 | 36.088 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 229 | ASP | -1 | -0.822 | -0.888 | 36.441 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 230 | PHE | 0 | 0.046 | 0.018 | 31.663 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 231 | ASN | 0 | 0.036 | 0.004 | 32.244 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 232 | LEU | 0 | -0.020 | -0.002 | 31.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 233 | VAL | 0 | -0.016 | -0.011 | 32.364 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 234 | ALA | 0 | 0.005 | -0.001 | 29.155 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 235 | MET | 0 | -0.005 | -0.011 | 27.526 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 236 | LYS | 1 | 0.892 | 0.970 | 27.285 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 237 | TYR | 0 | -0.007 | -0.007 | 27.483 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 238 | ASN | 0 | -0.031 | -0.005 | 22.328 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 239 | TYR | 0 | 0.026 | 0.008 | 23.509 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 240 | GLU | -1 | -0.850 | -0.897 | 22.783 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 241 | PRO | 0 | -0.017 | -0.005 | 25.425 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 242 | LEU | 0 | 0.003 | 0.008 | 28.666 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 243 | THR | 0 | 0.020 | -0.011 | 30.220 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 244 | GLN | 0 | -0.003 | -0.031 | 32.926 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 245 | ASP | -1 | -0.860 | -0.924 | 32.085 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 246 | HIS | 0 | 0.008 | 0.010 | 27.424 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 247 | VAL | 0 | -0.037 | -0.021 | 32.632 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 248 | ASP | -1 | -0.830 | -0.906 | 35.952 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 249 | ILE | 0 | -0.060 | -0.027 | 30.227 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 250 | LEU | 0 | -0.036 | -0.015 | 30.942 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 251 | GLY | 0 | 0.019 | 0.022 | 34.314 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 252 | PRO | 0 | 0.000 | -0.010 | 35.603 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 253 | LEU | 0 | 0.049 | 0.030 | 31.398 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 254 | SER | 0 | -0.061 | -0.030 | 36.130 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 255 | ALA | 0 | -0.011 | -0.012 | 38.779 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 256 | GLN | 0 | -0.014 | 0.005 | 36.751 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 257 | THR | 0 | -0.039 | -0.047 | 37.004 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 258 | GLY | 0 | -0.007 | 0.016 | 40.213 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 259 | ILE | 0 | -0.021 | 0.004 | 38.837 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 260 | ALA | 0 | 0.066 | 0.059 | 39.943 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 261 | VAL | 0 | 0.068 | 0.028 | 35.706 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 262 | LEU | 0 | -0.013 | -0.011 | 37.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 263 | ASP | -1 | -0.796 | -0.887 | 39.752 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 264 | MET | 0 | -0.022 | 0.012 | 34.439 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 265 | CYS | 0 | -0.073 | -0.040 | 35.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 266 | ALA | 0 | -0.005 | 0.010 | 36.116 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 267 | SER | 0 | 0.016 | -0.008 | 36.403 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 268 | LEU | 0 | -0.026 | -0.007 | 29.720 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 269 | LYS | 1 | 0.868 | 0.930 | 33.368 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 270 | GLU | -1 | -0.840 | -0.924 | 35.432 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 271 | LEU | 0 | -0.011 | 0.001 | 31.730 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 272 | LEU | 0 | -0.057 | -0.024 | 28.821 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 273 | GLN | 0 | -0.139 | -0.074 | 32.087 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 274 | ASN | 0 | -0.084 | -0.040 | 35.119 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 275 | GLY | 0 | 0.002 | 0.017 | 31.510 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 276 | MET | 0 | -0.006 | -0.004 | 28.657 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 277 | ASN | 0 | -0.041 | -0.027 | 32.338 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 278 | GLY | 0 | 0.013 | 0.008 | 31.933 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 279 | ARG | 1 | 0.838 | 0.937 | 32.566 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 280 | THR | 0 | 0.011 | -0.001 | 28.950 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 281 | ILE | 0 | -0.031 | -0.005 | 29.120 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 282 | LEU | 0 | -0.014 | -0.010 | 27.843 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 283 | GLY | 0 | -0.029 | -0.005 | 26.981 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 284 | SER | 0 | -0.019 | 0.004 | 24.118 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 285 | ALA | 0 | 0.019 | -0.009 | 25.179 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 286 | LEU | 0 | -0.023 | -0.013 | 21.147 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 287 | LEU | 0 | 0.006 | -0.001 | 25.094 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 288 | GLU | -1 | -0.771 | -0.866 | 20.538 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 289 | ASP | -1 | -0.731 | -0.811 | 19.943 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 290 | GLU | -1 | -0.787 | -0.876 | 15.754 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 291 | PHE | 0 | -0.045 | -0.020 | 20.075 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 292 | THR | 0 | -0.017 | -0.012 | 22.684 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 293 | PRO | 0 | 0.044 | -0.003 | 25.059 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 294 | PHE | 0 | -0.001 | 0.009 | 25.558 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 295 | ASP | -1 | -0.727 | -0.830 | 22.611 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 296 | VAL | 0 | -0.011 | -0.001 | 25.942 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 297 | VAL | 0 | 0.015 | 0.007 | 28.690 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 298 | ARG | 1 | 0.834 | 0.912 | 22.536 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 299 | GLN | 0 | -0.023 | -0.027 | 24.526 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 300 | CYS | 0 | -0.096 | -0.041 | 29.148 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 301 | SER | -1 | -0.957 | -0.953 | 32.524 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 508 | HOH | 0 | -0.062 | -0.056 | 12.037 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 514 | HOH | 0 | -0.007 | -0.024 | 11.540 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 533 | HOH | 0 | -0.009 | -0.009 | 21.098 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 537 | HOH | 0 | -0.033 | -0.029 | 24.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 538 | HOH | 0 | -0.017 | -0.017 | 3.726 | -0.012 | 0.076 | 0.000 | -0.016 | -0.073 | 0.000 |
308 | A | 541 | HOH | 0 | 0.024 | 0.004 | 18.015 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 547 | HOH | 0 | -0.046 | -0.034 | 10.706 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 548 | HOH | 0 | -0.023 | -0.044 | 24.116 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 554 | HOH | 0 | 0.028 | 0.008 | 10.032 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 559 | HOH | 0 | -0.019 | -0.023 | 22.576 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 562 | HOH | 0 | 0.000 | -0.005 | 16.198 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 570 | HOH | 0 | -0.034 | -0.033 | 6.612 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 571 | HOH | 0 | -0.022 | -0.029 | 10.032 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 573 | HOH | 0 | -0.021 | -0.019 | 7.605 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 574 | HOH | 0 | -0.038 | -0.043 | 13.513 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 576 | HOH | 0 | -0.015 | -0.028 | 26.347 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 580 | HOH | 0 | 0.000 | -0.009 | 24.397 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 581 | HOH | 0 | -0.046 | -0.045 | 5.386 | -0.282 | -0.246 | 0.000 | -0.002 | -0.034 | 0.000 |
321 | A | 583 | HOH | 0 | -0.024 | -0.019 | 22.778 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 591 | HOH | 0 | 0.000 | -0.006 | 11.213 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 601 | HOH | 0 | -0.044 | -0.036 | 43.864 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 602 | HOH | 0 | 0.008 | -0.009 | 8.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 607 | HOH | 0 | 0.030 | 0.015 | 26.863 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 612 | HOH | 0 | -0.011 | -0.014 | 21.550 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 616 | HOH | 0 | -0.002 | -0.005 | 22.289 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |