![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K33K3
Calculation Name: 7RME-A-Xray89
Preferred Name:
Target Type:
Ligand Name: 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1h,3h)-dione
ligand 3-letter code: 5Z3
PDB ID: 7RME
Chain ID: A
Base Structure: X-ray
Registration Date: 2021-12-17
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 | 346 |
LigandCharge | |
Software | ABINIT-MP |
Total energy (hartree)
FMO2-HF: Electronic energy | -4543413.711343 |
---|---|
FMO2-HF: Nuclear repulsion | 4416567.940887 |
FMO2-HF: Total energy | -126845.770455 |
FMO2-MP2: Total energy | -127201.140461 |
3D Structure
Ligand structure
5Z3
![ligand structure](./Kdata/F016922/ligand_interaction/ligand_F016922.png)
Ligand Interaction
![ligand interaction](./Kdata/F016922/ligand_interaction/ligand_interaction_F016922.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. |
-117.925 | -99.930 | 80.187 | -33.085 | -65.099 | -0.123 |
Interactive mode: IFIE and PIEDA for fragment #346(A:401:5Z3)
Summations of interaction energy for
fragment #346(A:401:5Z3)
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. |
-117.925 | -99.93 | 80.187 | -33.085 | -65.099 | 0.123 |
Interaction energy analysis for fragmet #346(A:401:5Z3)
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 | -0.004 | 0.004 | 33.965 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.028 | -0.010 | 30.860 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.022 | 0.005 | 25.074 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.854 | 0.912 | 22.995 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.850 | 0.918 | 17.634 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.015 | 0.015 | 20.117 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.024 | 0.033 | 17.388 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.004 | -0.011 | 19.146 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | -0.002 | -0.007 | 19.847 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.022 | -0.022 | 17.974 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.025 | 0.026 | 19.674 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.813 | 0.874 | 21.838 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.031 | 0.018 | 15.841 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.805 | -0.864 | 17.336 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.035 | 0.000 | 18.224 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.026 | -0.016 | 18.183 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.024 | 0.012 | 11.903 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.011 | -0.004 | 14.155 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.011 | 0.006 | 11.273 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.022 | -0.020 | 10.692 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.014 | -0.018 | 10.097 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.003 | 0.011 | 9.884 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.016 | 0.005 | 10.090 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.003 | -0.012 | 9.013 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | THR | 0 | -0.030 | 0.007 | 4.689 | -0.490 | -0.382 | -0.001 | -0.005 | -0.102 | 0.000 |
26 | A | 25 | THR | 0 | 0.016 | 0.008 | 6.761 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.049 | -0.011 | 4.575 | -0.006 | 0.251 | -0.001 | -0.013 | -0.244 | 0.000 |
28 | A | 28 | ASN | 0 | -0.027 | -0.016 | 6.562 | -1.059 | -1.059 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.023 | 0.008 | 9.297 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.006 | -0.001 | 12.382 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.029 | -0.019 | 15.375 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.006 | -0.003 | 18.726 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.792 | -0.896 | 21.776 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | ASP | -1 | -0.846 | -0.899 | 23.858 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.009 | -0.002 | 19.280 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | VAL | 0 | -0.004 | -0.005 | 14.802 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.005 | 0.003 | 15.125 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.014 | 0.000 | 10.019 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.044 | 0.028 | 6.807 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.847 | 0.892 | 7.068 | -2.276 | -2.276 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.046 | -0.035 | 2.753 | -6.681 | -1.564 | 1.948 | -1.596 | -5.469 | 0.007 |
42 | A | 42 | VAL | 0 | 0.021 | 0.012 | 4.019 | -2.857 | -2.465 | 0.001 | -0.061 | -0.332 | 0.000 |
43 | A | 43 | ILE | 0 | -0.072 | -0.040 | 6.493 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.065 | -0.019 | 3.200 | 0.085 | 0.828 | 0.148 | -0.146 | -0.745 | 0.000 |
45 | A | 45 | THR | 0 | -0.033 | -0.040 | 5.279 | -1.234 | -1.157 | -0.001 | -0.004 | -0.072 | 0.000 |
46 | A | 46 | SER | 0 | 0.023 | -0.013 | 5.364 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.929 | -0.968 | 7.163 | -1.413 | -1.413 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.836 | -0.885 | 6.150 | -0.812 | -0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.017 | -0.011 | 2.460 | -3.000 | -0.466 | 1.911 | -0.837 | -3.608 | 0.006 |
50 | A | 50 | LEU | 0 | -0.021 | 0.001 | 4.316 | 1.634 | 1.883 | 0.010 | 0.075 | -0.334 | 0.000 |
51 | A | 51 | ASN | 0 | -0.054 | -0.048 | 7.035 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.019 | 0.044 | 4.189 | -0.560 | -0.350 | 0.002 | -0.031 | -0.181 | 0.000 |
53 | A | 53 | ASN | 0 | 0.015 | -0.003 | 7.293 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.021 | -0.025 | 3.757 | -1.176 | -0.586 | 0.063 | -0.166 | -0.487 | 0.000 |
55 | A | 55 | GLU | -1 | -0.886 | -0.947 | 9.921 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.827 | -0.904 | 13.326 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.041 | -0.022 | 7.926 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | LEU | 0 | -0.020 | -0.016 | 11.978 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.007 | 0.008 | 13.758 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.790 | 0.886 | 14.365 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.859 | 0.952 | 9.934 | 0.920 | 0.920 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.001 | -0.012 | 16.052 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.032 | 0.006 | 17.734 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | -0.004 | 0.000 | 18.901 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.003 | 0.006 | 14.889 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | -0.002 | -0.001 | 11.918 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.007 | 0.000 | 14.987 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.038 | 0.021 | 14.722 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.006 | -0.003 | 15.841 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.041 | 0.022 | 16.491 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.006 | -0.002 | 17.711 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.015 | -0.014 | 19.187 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.022 | 0.001 | 21.958 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | 0.010 | 0.002 | 19.881 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.006 | 0.006 | 19.318 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.902 | 0.948 | 20.867 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.037 | 0.020 | 18.110 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.081 | -0.049 | 21.466 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.004 | -0.010 | 21.627 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.027 | -0.014 | 16.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.029 | -0.001 | 17.408 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.017 | 0.032 | 11.755 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | -0.038 | -0.010 | 14.498 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.035 | -0.019 | 12.975 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.016 | -0.002 | 7.690 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.006 | 0.008 | 8.975 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.025 | -0.018 | 11.307 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.911 | 0.961 | 13.395 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.013 | -0.004 | 14.217 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.839 | 0.915 | 18.076 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.004 | -0.012 | 20.054 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.867 | -0.931 | 22.955 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.035 | -0.010 | 25.065 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.014 | -0.007 | 24.666 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.002 | -0.007 | 21.358 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.007 | 0.006 | 24.712 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.777 | 0.879 | 22.215 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.036 | 0.022 | 23.866 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.036 | -0.004 | 22.517 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.881 | 0.919 | 25.532 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.061 | -0.046 | 22.133 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.862 | 0.924 | 23.070 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.002 | 0.009 | 19.352 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.005 | -0.005 | 20.234 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.827 | 0.891 | 14.596 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.029 | -0.005 | 15.524 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.068 | 0.036 | 19.387 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.012 | -0.001 | 18.333 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.024 | 0.019 | 18.625 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | 0.020 | 0.023 | 19.618 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.047 | -0.044 | 17.274 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.016 | -0.004 | 11.594 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.015 | 0.014 | 15.208 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.017 | 0.015 | 8.717 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.005 | 0.003 | 12.140 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.002 | 0.007 | 8.509 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.045 | -0.008 | 8.650 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.018 | -0.007 | 5.588 | 0.845 | 0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.006 | -0.002 | 8.313 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.025 | 0.014 | 10.179 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.071 | -0.027 | 11.868 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | -0.016 | -0.028 | 12.330 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.045 | -0.010 | 11.651 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.016 | -0.003 | 13.043 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.022 | -0.006 | 12.953 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.011 | 0.004 | 7.230 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.021 | 0.002 | 13.850 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.057 | -0.011 | 11.827 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.036 | 0.011 | 14.059 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | 0.000 | 0.028 | 12.699 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.689 | 0.800 | 13.459 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.025 | 0.009 | 15.896 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.018 | 0.019 | 14.469 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.015 | -0.011 | 14.527 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.011 | -0.005 | 10.048 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.012 | 0.001 | 7.771 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.874 | 0.944 | 8.454 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.027 | 0.025 | 6.784 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.005 | -0.020 | 6.404 | -0.758 | -0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.026 | -0.017 | 2.575 | -0.940 | -0.082 | 3.242 | -1.191 | -2.909 | 0.011 |
141 | A | 141 | LEU | 0 | 0.064 | 0.047 | 2.660 | -8.837 | -5.727 | 1.721 | -1.415 | -3.416 | 0.000 |
142 | A | 142 | ASN | 0 | -0.001 | -0.014 | 2.180 | -7.622 | -2.248 | 6.400 | -4.089 | -7.684 | 0.002 |
143 | A | 143 | GLY | 0 | 0.033 | 0.024 | 1.955 | -0.800 | -5.526 | 7.994 | 0.319 | -3.587 | 0.024 |
144 | A | 144 | SER | 0 | 0.021 | 0.014 | 2.774 | -5.482 | -2.811 | 0.859 | -0.848 | -2.683 | 0.004 |
145 | A | 145 | CYS | 0 | -0.025 | 0.001 | 2.030 | -9.421 | -11.950 | 11.482 | -3.050 | -5.904 | 0.016 |
146 | A | 146 | GLY | 0 | 0.054 | 0.010 | 4.630 | -0.534 | -0.379 | 0.000 | -0.037 | -0.118 | 0.000 |
147 | A | 147 | SER | 0 | -0.054 | -0.025 | 6.801 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | 0.014 | 0.005 | 8.621 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.032 | -0.023 | 11.444 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.036 | -0.033 | 13.294 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.042 | 0.010 | 17.039 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.030 | -0.005 | 20.269 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.855 | -0.913 | 23.510 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.028 | -0.006 | 26.786 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.766 | -0.870 | 28.579 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.077 | -0.016 | 25.310 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.002 | 0.005 | 19.999 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.029 | -0.022 | 21.616 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.028 | 0.002 | 16.278 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.022 | 0.010 | 15.258 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.008 | 0.016 | 6.590 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.024 | 0.029 | 9.389 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | -0.024 | -0.017 | 1.803 | -11.650 | -15.322 | 11.839 | -4.252 | -3.915 | 0.041 |
164 | A | 163 | HIS | 0 | -0.003 | 0.001 | 4.563 | -0.157 | 0.157 | -0.001 | -0.014 | -0.299 | 0.000 |
165 | A | 165 | MET | 0 | -0.039 | -0.007 | 2.784 | -5.914 | -2.648 | 2.081 | -1.731 | -3.616 | 0.012 |
166 | A | 166 | GLU | -1 | -0.824 | -0.882 | 1.811 | -24.484 | -23.515 | 11.465 | -5.663 | -6.770 | -0.049 |
167 | A | 167 | LEU | 0 | 0.016 | 0.015 | 4.353 | -2.019 | -1.669 | 0.003 | -0.076 | -0.277 | 0.000 |
168 | A | 168 | PRO | 0 | 0.036 | 0.001 | 7.237 | -0.581 | -0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.045 | -0.027 | 9.592 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.036 | 0.036 | 6.072 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.036 | 0.008 | 6.527 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.055 | -0.040 | 2.683 | 0.383 | 2.095 | 1.149 | -0.888 | -1.974 | 0.008 |
173 | A | 173 | ALA | 0 | 0.041 | 0.015 | 5.934 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.028 | -0.001 | 7.152 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.036 | -0.005 | 8.583 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.737 | -0.833 | 11.146 | 0.900 | 0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.004 | -0.016 | 13.615 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.866 | -0.896 | 15.911 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.015 | 0.006 | 11.955 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.022 | -0.028 | 11.424 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.066 | 0.013 | 4.992 | -0.034 | 0.036 | -0.001 | -0.001 | -0.068 | 0.000 |
182 | A | 182 | TYR | 0 | -0.055 | 0.001 | 10.942 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.073 | 0.025 | 11.681 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.081 | -0.032 | 12.315 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.036 | -0.018 | 7.364 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.005 | 0.003 | 6.372 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.712 | -0.785 | 2.611 | 1.836 | 3.458 | 0.562 | -0.906 | -1.278 | 0.008 |
188 | A | 188 | ARG | 1 | 0.915 | 0.960 | 2.929 | -5.057 | -2.837 | 1.228 | -0.953 | -2.495 | 0.005 |
189 | A | 189 | GLN | 0 | -0.003 | 0.017 | 2.961 | -1.831 | -0.519 | 0.785 | -0.028 | -2.069 | 0.005 |
190 | A | 190 | THR | 0 | -0.012 | -0.016 | 3.812 | -1.616 | -1.370 | 0.012 | -0.068 | -0.189 | 0.000 |
191 | A | 191 | ALA | 0 | -0.010 | -0.007 | 7.047 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.008 | 0.013 | 4.722 | -0.518 | -0.424 | -0.001 | -0.001 | -0.092 | 0.000 |
193 | A | 193 | ALA | 0 | 0.014 | -0.010 | 9.150 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | ALA | 0 | 0.010 | 0.011 | 11.532 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.013 | 0.008 | 13.243 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | -0.025 | -0.014 | 16.812 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.798 | -0.896 | 16.747 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.041 | -0.043 | 18.816 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 198 | THR | 0 | -0.020 | -0.008 | 20.484 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.023 | -0.014 | 18.762 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.017 | -0.029 | 23.217 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.033 | 0.008 | 26.033 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.005 | 0.006 | 21.271 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.001 | 0.018 | 24.986 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.012 | -0.009 | 26.692 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.025 | 0.019 | 27.126 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.015 | -0.013 | 25.791 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.013 | 0.004 | 27.938 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.005 | -0.032 | 31.239 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.023 | 0.015 | 29.262 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 210 | ALA | 0 | -0.005 | -0.004 | 31.051 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.025 | -0.003 | 32.452 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.049 | -0.016 | 33.486 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.058 | -0.044 | 31.923 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | 0.004 | 0.013 | 34.991 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.866 | -0.937 | 33.168 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.971 | 0.959 | 36.119 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.070 | -0.036 | 33.236 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.024 | 0.010 | 34.199 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.008 | 0.008 | 37.627 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.015 | -0.016 | 39.805 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.993 | 0.996 | 42.826 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.058 | -0.017 | 43.243 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.040 | 0.014 | 42.539 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 224 | THR | 0 | -0.035 | -0.005 | 38.665 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 225 | THR | 0 | 0.001 | -0.034 | 41.666 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.065 | 0.019 | 35.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.020 | -0.017 | 37.389 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.825 | -0.878 | 38.882 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | -0.008 | -0.006 | 31.744 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.019 | -0.003 | 33.592 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.011 | 0.002 | 34.109 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.011 | -0.012 | 34.255 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.011 | 0.008 | 30.477 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.012 | -0.004 | 30.061 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.866 | 0.944 | 30.263 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | 0.002 | 0.005 | 28.886 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.030 | -0.003 | 23.085 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | -0.002 | -0.013 | 24.903 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.860 | -0.884 | 23.896 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.037 | -0.002 | 26.756 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.005 | -0.007 | 29.574 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.025 | -0.002 | 31.096 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.002 | -0.028 | 33.561 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.891 | -0.942 | 31.197 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.033 | 0.013 | 28.188 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.033 | -0.017 | 31.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.829 | -0.909 | 35.224 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.018 | 0.000 | 29.403 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.059 | -0.032 | 30.292 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.027 | 0.023 | 33.556 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.008 | -0.017 | 34.621 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.024 | 0.018 | 30.734 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.041 | -0.022 | 35.480 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.022 | -0.020 | 38.337 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.038 | -0.009 | 36.032 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.038 | -0.038 | 36.886 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | -0.009 | 0.009 | 40.015 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.017 | 0.007 | 38.961 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.045 | 0.046 | 39.335 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.075 | 0.036 | 35.063 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | 0.002 | -0.011 | 37.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.922 | -0.954 | 39.370 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | 0.039 | 0.021 | 34.256 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.084 | -0.044 | 35.049 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.016 | 0.013 | 36.126 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.003 | -0.005 | 36.388 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.003 | 0.007 | 29.880 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.863 | 0.919 | 33.695 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.828 | -0.928 | 35.799 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.015 | -0.003 | 32.052 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 271 | LEU | 0 | -0.052 | -0.022 | 29.216 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.052 | 0.003 | 32.598 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.079 | -0.044 | 35.704 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.006 | 0.023 | 32.209 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.005 | -0.008 | 28.641 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.053 | -0.031 | 33.050 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.012 | 0.004 | 32.726 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.904 | 0.977 | 33.681 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.013 | 0.001 | 29.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.023 | -0.005 | 29.598 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.001 | 0.006 | 28.139 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.008 | 0.006 | 27.358 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.015 | 0.009 | 24.593 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.036 | -0.001 | 25.596 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.045 | -0.017 | 21.649 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 286 | LEU | 0 | 0.008 | 0.002 | 25.318 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.768 | -0.866 | 20.169 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.730 | -0.821 | 19.777 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.742 | -0.862 | 15.251 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.025 | -0.018 | 19.574 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | -0.001 | 0.008 | 21.791 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.056 | 0.000 | 24.298 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.025 | 0.021 | 24.709 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.743 | -0.826 | 21.996 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | 0.037 | 0.015 | 25.245 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 296 | VAL | 0 | 0.028 | 0.019 | 28.084 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.825 | 0.902 | 21.906 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.011 | -0.021 | 24.446 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.046 | -0.015 | 28.835 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.050 | -0.031 | 32.165 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | 0.000 | 0.022 | 31.732 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.036 | -0.011 | 29.991 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | 0 | -0.035 | -0.014 | 29.531 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | PHE | 0 | -0.029 | -0.025 | 26.914 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | GLN | -1 | -0.816 | -0.878 | 28.602 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 502 | HOH | 0 | 0.016 | 0.005 | 23.464 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 509 | HOH | 0 | 0.048 | 0.031 | 22.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 514 | HOH | 0 | -0.011 | -0.007 | 7.364 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 517 | HOH | 0 | -0.023 | -0.027 | 19.979 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 520 | HOH | 0 | -0.001 | -0.009 | 1.708 | -6.933 | -14.291 | 14.719 | -4.491 | -2.870 | 0.031 |
312 | A | 523 | HOH | 0 | -0.021 | -0.030 | 12.965 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 525 | HOH | 0 | -0.017 | -0.020 | 19.834 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 526 | HOH | 0 | 0.003 | -0.005 | 6.129 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 527 | HOH | 0 | -0.022 | -0.020 | 31.163 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 528 | HOH | 0 | -0.019 | -0.019 | 13.918 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 532 | HOH | 0 | -0.062 | -0.049 | 22.681 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 534 | HOH | 0 | -0.037 | -0.036 | 5.559 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 535 | HOH | 0 | -0.058 | -0.045 | 21.220 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 536 | HOH | 0 | -0.015 | -0.009 | 20.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 540 | HOH | 0 | -0.019 | -0.021 | 21.995 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 542 | HOH | 0 | -0.035 | -0.029 | 7.333 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 543 | HOH | 0 | -0.025 | -0.031 | 11.025 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 544 | HOH | 0 | -0.022 | -0.039 | 23.753 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 545 | HOH | 0 | -0.055 | -0.035 | 30.696 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 546 | HOH | 0 | 0.029 | 0.021 | 11.470 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 551 | HOH | 0 | -0.010 | -0.023 | 18.264 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 557 | HOH | 0 | -0.001 | -0.004 | 20.525 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 565 | HOH | 0 | -0.027 | -0.029 | 17.482 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 567 | HOH | 0 | -0.015 | -0.021 | 2.718 | -5.685 | -4.039 | 0.569 | -0.917 | -1.299 | -0.008 |
331 | A | 568 | HOH | 0 | -0.035 | -0.029 | 13.733 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 569 | HOH | 0 | -0.040 | -0.030 | 20.928 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 573 | HOH | 0 | 0.001 | 0.000 | 27.635 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 577 | HOH | 0 | -0.019 | -0.040 | 6.925 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 580 | HOH | 0 | -0.002 | 0.000 | 21.089 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 581 | HOH | 0 | -0.002 | -0.001 | 16.814 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 585 | HOH | 0 | -0.010 | -0.004 | 23.402 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 587 | HOH | 0 | -0.003 | -0.011 | 19.805 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 590 | HOH | 0 | -0.008 | -0.007 | 24.724 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 592 | HOH | 0 | -0.012 | -0.012 | 16.253 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 594 | HOH | 0 | 0.037 | 0.015 | 18.352 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 598 | HOH | 0 | 0.009 | -0.004 | 5.768 | -0.413 | -0.399 | 0.000 | -0.001 | -0.013 | 0.000 |
343 | A | 600 | HOH | 0 | 0.003 | -0.003 | 22.732 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 606 | HOH | 0 | 0.052 | 0.025 | 21.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 609 | HOH | 0 | -0.005 | -0.008 | 18.689 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |