![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Q11KY
Calculation Name: 7RMB-A-Xray89
Preferred Name:
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Target Type:
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Ligand Name: 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1h,3h)-dione
ligand 3-letter code: 5Z7
PDB ID: 7RMB
Chain ID: A
ChEMBL ID:
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UniProt ID:
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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.
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 method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 344 |
LigandCharge | |
Software | ABINIT-MP |
FMO2-HF: Electronic energy | -4553442.938858 |
---|---|
FMO2-HF: Nuclear repulsion | 4424512.763031 |
FMO2-HF: Total energy | -128930.175827 |
FMO2-MP2: Total energy | -129284.887857 |
5Z7
![ligand structure](./Kdata/F016923/ligand_interaction/ligand_F016923.png)
![ligand interaction](./Kdata/F016923/ligand_interaction/ligand_interaction_F016923.png)
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. |
-119.963 | -103.726 | 89.562 | -31.960 | -73.838 | -0.057 |
Interactive mode: IFIE and PIEDA for fragment #344(A:401:5Z7)
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. |
-119.963 | -103.726 | 89.562 | -31.96 | -73.838 | 0.057 |
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 | -0.009 | 0.001 | 33.889 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.036 | -0.020 | 30.816 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.004 | -0.011 | 25.093 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.901 | 0.940 | 23.263 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.847 | 0.922 | 17.712 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.033 | 0.003 | 20.017 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.022 | 0.015 | 17.355 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.006 | -0.007 | 19.086 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.002 | -0.009 | 19.786 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.024 | -0.021 | 17.848 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.023 | 0.025 | 19.699 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.830 | 0.882 | 21.891 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.044 | 0.021 | 15.944 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.813 | -0.867 | 17.455 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.069 | -0.024 | 18.525 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.028 | -0.016 | 18.187 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.035 | 0.009 | 11.897 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.011 | -0.005 | 14.382 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.008 | 0.006 | 11.308 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.019 | -0.020 | 10.659 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.006 | -0.017 | 10.139 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.062 | -0.021 | 9.707 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.019 | 0.015 | 10.031 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.003 | -0.014 | 9.443 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | THR | 0 | -0.019 | 0.010 | 4.867 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | THR | 0 | 0.014 | 0.007 | 6.843 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.046 | -0.010 | 4.261 | 0.114 | 0.371 | 0.000 | -0.018 | -0.238 | 0.000 |
28 | A | 28 | ASN | 0 | -0.023 | -0.015 | 6.843 | -0.689 | -0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.013 | 0.001 | 9.538 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.002 | 0.002 | 12.389 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.040 | -0.028 | 15.361 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.005 | 0.002 | 18.631 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.791 | -0.891 | 21.560 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | ASP | -1 | -0.843 | -0.899 | 23.678 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.020 | -0.006 | 18.580 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | VAL | 0 | -0.003 | -0.006 | 14.491 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.004 | 0.004 | 14.473 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.016 | 0.002 | 9.547 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.045 | 0.030 | 6.088 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.870 | 0.910 | 6.728 | -1.948 | -1.860 | -0.001 | -0.002 | -0.085 | 0.000 |
41 | A | 41 | HIS | 0 | -0.044 | -0.043 | 2.659 | -6.418 | -1.265 | 4.891 | -2.099 | -7.945 | -0.003 |
42 | A | 42 | VAL | 0 | 0.018 | 0.010 | 3.910 | -2.811 | -2.324 | 0.004 | -0.058 | -0.433 | 0.000 |
43 | A | 43 | ILE | 0 | -0.081 | -0.042 | 6.416 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.068 | -0.021 | 2.943 | -0.288 | 0.037 | 1.878 | -0.526 | -1.677 | 0.004 |
45 | A | 45 | THR | 0 | -0.017 | -0.028 | 5.148 | -1.288 | -1.206 | -0.001 | -0.006 | -0.075 | 0.000 |
46 | A | 46 | SER | 0 | 0.031 | -0.015 | 5.342 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.941 | -0.971 | 7.240 | -0.780 | -0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.827 | -0.887 | 6.090 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.009 | -0.005 | 2.187 | -2.344 | -0.895 | 4.307 | -1.454 | -4.303 | 0.007 |
50 | A | 50 | LEU | 0 | 0.028 | 0.025 | 3.956 | 1.812 | 1.875 | 0.167 | 0.585 | -0.815 | -0.005 |
51 | A | 51 | ASN | 0 | -0.065 | -0.043 | 6.655 | 0.212 | 0.248 | -0.001 | -0.001 | -0.034 | 0.000 |
52 | A | 52 | PRO | 0 | 0.043 | 0.048 | 3.543 | -1.061 | -0.439 | 0.143 | -0.144 | -0.622 | -0.002 |
53 | A | 53 | ASN | 0 | -0.002 | -0.002 | 6.624 | 0.092 | 0.112 | -0.001 | -0.001 | -0.018 | 0.000 |
54 | A | 54 | TYR | 0 | 0.025 | -0.030 | 3.457 | -1.511 | -0.588 | 0.791 | -0.506 | -1.209 | -0.005 |
55 | A | 55 | GLU | -1 | -0.869 | -0.939 | 9.386 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.839 | -0.907 | 12.859 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.059 | -0.032 | 7.379 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | LEU | 0 | -0.011 | -0.010 | 11.439 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.022 | -0.007 | 13.227 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.830 | 0.915 | 14.062 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.868 | 0.962 | 9.789 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.003 | -0.021 | 15.926 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.009 | 0.000 | 17.527 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.025 | 0.011 | 18.803 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.020 | 0.006 | 14.742 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.007 | 0.001 | 11.800 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.000 | 0.009 | 14.767 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.040 | 0.018 | 14.739 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.015 | -0.004 | 15.967 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.059 | 0.028 | 16.634 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.008 | 0.000 | 17.928 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.038 | -0.028 | 19.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.006 | 0.006 | 21.918 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | 0.012 | 0.006 | 19.936 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.005 | 0.009 | 19.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.887 | 0.935 | 20.880 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.035 | 0.017 | 17.840 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.053 | -0.036 | 21.281 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.003 | -0.007 | 21.603 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 1 | 0.874 | 0.942 | 16.181 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.033 | -0.001 | 17.314 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.006 | 0.015 | 11.173 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | -0.039 | -0.010 | 14.381 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.015 | -0.007 | 13.362 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.020 | -0.010 | 8.023 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.001 | 0.008 | 9.315 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.020 | -0.014 | 11.170 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.923 | 0.969 | 13.150 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.006 | -0.019 | 13.935 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.850 | 0.923 | 17.803 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.001 | -0.015 | 19.805 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.868 | -0.934 | 22.578 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.028 | 0.000 | 24.873 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.013 | -0.008 | 24.523 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.022 | -0.017 | 21.525 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.008 | 0.010 | 24.873 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.891 | 0.944 | 22.935 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.018 | 0.010 | 23.950 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.028 | -0.002 | 22.536 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.872 | 0.916 | 25.503 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.058 | -0.045 | 22.201 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.861 | 0.924 | 23.098 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | -0.004 | 0.005 | 19.399 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.002 | -0.002 | 20.233 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.827 | 0.890 | 15.068 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.026 | -0.004 | 15.541 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.062 | 0.035 | 19.373 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.015 | 0.004 | 18.346 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.027 | 0.016 | 18.634 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | 0.009 | 0.021 | 19.683 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.003 | -0.020 | 17.243 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.021 | 0.004 | 11.581 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.036 | 0.025 | 15.219 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.006 | 0.006 | 8.687 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.003 | -0.001 | 12.099 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.008 | 0.012 | 8.494 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.044 | -0.010 | 8.764 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.004 | -0.014 | 5.718 | 0.741 | 0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.020 | -0.004 | 8.397 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.018 | 0.012 | 10.317 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.091 | -0.040 | 12.094 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.001 | -0.029 | 12.646 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.031 | -0.006 | 11.637 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.022 | 0.009 | 12.987 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.026 | -0.010 | 12.915 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.005 | 0.005 | 7.189 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.008 | 0.005 | 13.829 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.059 | -0.011 | 11.872 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.039 | 0.013 | 14.086 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.007 | 0.028 | 12.702 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.732 | 0.827 | 13.479 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.019 | 0.019 | 15.945 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.008 | 0.020 | 14.546 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.009 | -0.008 | 14.902 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.012 | -0.004 | 10.114 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.022 | 0.007 | 7.798 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.947 | 0.973 | 8.558 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.045 | 0.038 | 6.914 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.007 | -0.011 | 6.411 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.004 | -0.007 | 2.606 | -1.051 | -0.051 | 2.727 | -1.069 | -2.658 | 0.011 |
141 | A | 141 | LEU | 0 | 0.051 | 0.039 | 2.729 | -8.388 | -5.294 | 1.221 | -1.291 | -3.023 | 0.000 |
142 | A | 142 | ASN | 0 | 0.004 | -0.008 | 2.250 | -8.011 | -2.737 | 5.693 | -4.062 | -6.905 | 0.012 |
143 | A | 143 | GLY | 0 | 0.015 | 0.012 | 1.882 | -3.022 | -8.753 | 9.222 | -0.120 | -3.372 | 0.026 |
144 | A | 144 | SER | 0 | 0.029 | 0.017 | 3.058 | -5.878 | -3.224 | 0.580 | -0.805 | -2.428 | 0.002 |
145 | A | 145 | CYS | 0 | -0.035 | 0.004 | 2.287 | -9.605 | -9.664 | 8.195 | -2.422 | -5.715 | 0.012 |
146 | A | 146 | GLY | 0 | 0.053 | 0.009 | 4.704 | 0.094 | 0.226 | 0.000 | -0.020 | -0.112 | 0.000 |
147 | A | 147 | SER | 0 | -0.048 | -0.021 | 6.924 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | 0.013 | 0.005 | 8.714 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.033 | -0.024 | 11.539 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.032 | -0.033 | 13.260 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.031 | 0.003 | 17.024 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.040 | -0.008 | 20.240 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.848 | -0.913 | 23.427 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.005 | -0.007 | 26.681 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.771 | -0.874 | 28.593 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.075 | -0.029 | 25.343 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.001 | 0.008 | 20.071 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.029 | -0.024 | 21.647 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.030 | 0.004 | 16.317 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.021 | 0.011 | 15.217 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.003 | 0.020 | 6.561 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.027 | 0.034 | 9.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | -0.027 | -0.016 | 1.804 | -11.760 | -15.573 | 11.767 | -4.141 | -3.812 | 0.040 |
164 | A | 163 | HIS | 0 | 0.005 | 0.006 | 4.885 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | -0.011 | -0.005 | 2.458 | -8.718 | -5.256 | 1.822 | -1.527 | -3.756 | -0.012 |
166 | A | 166 | GLU | -1 | -0.835 | -0.884 | 1.828 | -23.336 | -21.879 | 10.884 | -5.457 | -6.883 | -0.049 |
167 | A | 167 | LEU | 0 | 0.010 | 0.012 | 4.337 | -2.307 | -1.975 | 0.004 | -0.082 | -0.255 | 0.000 |
168 | A | 168 | PRO | 0 | 0.038 | 0.003 | 7.282 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.049 | -0.029 | 9.590 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.038 | 0.036 | 6.239 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.053 | -0.002 | 6.583 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.047 | -0.034 | 2.719 | 0.137 | 1.871 | 1.013 | -0.861 | -1.886 | 0.008 |
173 | A | 173 | ALA | 0 | 0.045 | 0.017 | 5.985 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.036 | 0.005 | 7.138 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.040 | -0.003 | 9.054 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.721 | -0.828 | 11.607 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.003 | -0.015 | 14.072 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.873 | -0.897 | 16.360 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.008 | -0.004 | 12.351 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.030 | -0.028 | 11.874 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.059 | 0.014 | 5.381 | -0.075 | 0.009 | -0.001 | -0.002 | -0.081 | 0.000 |
182 | A | 182 | TYR | 0 | -0.058 | -0.002 | 11.340 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.080 | 0.027 | 12.034 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.079 | -0.032 | 12.655 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.034 | -0.019 | 7.664 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.016 | 0.005 | 6.771 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.694 | -0.789 | 2.947 | 1.681 | 2.174 | 1.263 | -0.428 | -1.328 | 0.002 |
188 | A | 188 | ARG | 1 | 0.904 | 0.928 | 2.942 | -1.232 | -1.422 | 4.224 | -0.620 | -3.414 | -0.008 |
189 | A | 189 | GLN | 0 | -0.009 | 0.012 | 2.801 | -5.491 | -2.856 | 3.276 | 0.479 | -6.390 | -0.003 |
190 | A | 190 | THR | 0 | -0.022 | -0.020 | 4.687 | -1.671 | -1.472 | 0.007 | -0.015 | -0.191 | 0.000 |
191 | A | 191 | ALA | 0 | -0.008 | -0.003 | 7.283 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.002 | 0.003 | 5.126 | -0.030 | 0.059 | -0.001 | -0.001 | -0.087 | 0.000 |
193 | A | 193 | ALA | 0 | 0.016 | -0.002 | 10.041 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | ALA | 0 | 0.006 | 0.008 | 12.724 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.012 | 0.007 | 14.440 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | -0.011 | -0.009 | 17.211 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.846 | -0.924 | 16.312 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.036 | -0.035 | 18.835 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 198 | THR | 0 | -0.022 | -0.010 | 20.545 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.020 | -0.014 | 18.745 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.009 | -0.032 | 23.208 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.039 | 0.012 | 26.008 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.000 | 0.003 | 21.249 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.005 | 0.021 | 25.003 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.013 | -0.009 | 26.689 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.026 | 0.021 | 27.108 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.011 | -0.012 | 25.773 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.007 | 0.001 | 27.930 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.009 | -0.034 | 31.222 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.024 | 0.016 | 29.219 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 210 | ALA | 0 | 0.000 | -0.003 | 31.006 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.005 | 0.012 | 32.401 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.028 | 0.004 | 33.453 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.060 | -0.041 | 31.822 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.002 | 0.009 | 34.931 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.860 | -0.936 | 33.107 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.928 | 0.932 | 36.092 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.069 | -0.039 | 33.184 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.021 | 0.009 | 34.133 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.017 | 0.005 | 37.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.014 | 0.005 | 39.753 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.927 | 0.950 | 42.744 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.048 | -0.010 | 43.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.026 | 0.004 | 42.490 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 224 | THR | 0 | -0.045 | -0.012 | 38.606 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 225 | THR | 0 | -0.003 | -0.043 | 41.659 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.056 | 0.015 | 35.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.006 | -0.010 | 37.315 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.830 | -0.876 | 38.778 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | -0.005 | -0.005 | 31.693 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.019 | 0.000 | 33.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.012 | 0.011 | 34.060 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.014 | -0.009 | 34.323 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.003 | -0.005 | 30.508 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.050 | 0.020 | 30.059 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.891 | 0.964 | 30.330 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.060 | -0.046 | 29.000 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.038 | -0.014 | 22.669 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.009 | -0.010 | 24.920 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.857 | -0.879 | 23.990 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.028 | 0.007 | 26.800 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.003 | -0.009 | 29.597 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.027 | 0.002 | 31.192 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.000 | -0.030 | 33.621 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.891 | -0.943 | 30.997 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.028 | 0.007 | 28.313 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.032 | -0.012 | 31.916 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.823 | -0.909 | 35.235 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.026 | -0.002 | 29.382 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.051 | -0.029 | 30.290 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.031 | 0.026 | 33.514 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.013 | -0.021 | 34.619 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.022 | 0.015 | 30.678 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.051 | -0.026 | 35.426 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.009 | -0.014 | 38.268 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.045 | -0.013 | 35.980 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.040 | -0.040 | 36.793 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | -0.012 | 0.009 | 39.960 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.023 | 0.002 | 38.869 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.058 | 0.062 | 39.353 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.064 | 0.026 | 35.025 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | 0.002 | -0.004 | 37.280 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.805 | -0.900 | 39.416 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.023 | 0.003 | 34.155 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.061 | -0.032 | 34.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.022 | 0.017 | 36.055 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | -0.017 | -0.013 | 36.330 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | 0.002 | 0.003 | 29.864 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.857 | 0.915 | 33.659 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.844 | -0.914 | 35.760 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.019 | -0.008 | 32.043 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 271 | LEU | 0 | -0.045 | -0.015 | 29.187 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.055 | -0.022 | 32.622 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.064 | -0.032 | 35.654 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.012 | 0.026 | 32.208 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.019 | -0.021 | 28.642 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.052 | -0.026 | 33.199 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.021 | 0.008 | 32.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.909 | 0.981 | 33.576 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.009 | -0.001 | 29.328 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.026 | -0.005 | 29.540 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.007 | 0.009 | 28.026 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.010 | 0.005 | 27.293 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.018 | 0.005 | 24.521 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.034 | -0.002 | 25.520 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.048 | -0.019 | 21.666 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 286 | LEU | 0 | 0.009 | 0.003 | 25.327 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.761 | -0.862 | 20.240 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.728 | -0.815 | 19.763 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.771 | -0.866 | 15.324 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.024 | -0.019 | 19.594 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | -0.024 | -0.016 | 21.875 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.060 | 0.002 | 24.276 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.024 | 0.019 | 25.061 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.703 | -0.796 | 21.862 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | 0.040 | 0.014 | 25.226 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 296 | VAL | 0 | 0.029 | 0.022 | 28.064 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.860 | 0.930 | 22.427 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.051 | -0.041 | 24.379 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.058 | -0.019 | 28.819 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.046 | -0.022 | 32.107 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | 0.001 | 0.017 | 32.019 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.025 | -0.016 | 29.586 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | 0 | -0.046 | -0.011 | 29.435 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | PHE | 0 | -0.019 | -0.020 | 26.817 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | GLN | -1 | -0.829 | -0.884 | 29.462 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 511 | HOH | 0 | -0.004 | -0.008 | 7.493 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 514 | HOH | 0 | -0.022 | -0.021 | 20.658 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 517 | HOH | 0 | -0.016 | -0.020 | 22.356 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 519 | HOH | 0 | 0.007 | -0.006 | 1.694 | -7.178 | -14.980 | 14.802 | -4.313 | -2.687 | 0.033 |
311 | A | 520 | HOH | 0 | -0.021 | -0.014 | 20.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 522 | HOH | 0 | 0.001 | -0.004 | 6.620 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 523 | HOH | 0 | -0.009 | -0.012 | 38.934 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 526 | HOH | 0 | -0.043 | -0.042 | 6.000 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 530 | HOH | 0 | -0.041 | -0.050 | 12.989 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 531 | HOH | 0 | 0.002 | -0.005 | 6.222 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 533 | HOH | 0 | -0.029 | -0.036 | 19.954 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 536 | HOH | 0 | -0.061 | -0.046 | 21.327 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 539 | HOH | 0 | -0.022 | -0.019 | 14.407 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 540 | HOH | 0 | -0.008 | -0.023 | 18.284 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 541 | HOH | 0 | -0.027 | -0.034 | 11.252 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 546 | HOH | 0 | -0.023 | -0.042 | 23.745 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 547 | HOH | 0 | -0.062 | -0.052 | 22.628 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 548 | HOH | 0 | -0.037 | -0.031 | 7.378 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 549 | HOH | 0 | 0.001 | -0.005 | 12.569 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 552 | HOH | 0 | -0.007 | -0.020 | 2.728 | -5.541 | -3.879 | 0.687 | -0.969 | -1.379 | -0.013 |
327 | A | 553 | HOH | 0 | -0.040 | -0.031 | 21.334 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 557 | HOH | 0 | -0.005 | -0.003 | 27.701 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 560 | HOH | 0 | -0.027 | -0.028 | 18.047 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 566 | HOH | 0 | -0.013 | -0.008 | 23.435 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 568 | HOH | 0 | -0.006 | -0.006 | 24.694 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 570 | HOH | 0 | -0.017 | -0.015 | 22.265 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 571 | HOH | 0 | 0.001 | -0.003 | 13.840 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 575 | HOH | 0 | 0.037 | 0.014 | 18.889 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 576 | HOH | 0 | -0.004 | -0.013 | 20.053 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 580 | HOH | 0 | -0.008 | -0.007 | 16.929 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 581 | HOH | 0 | -0.030 | -0.039 | 5.547 | -0.437 | -0.411 | 0.000 | -0.004 | -0.022 | 0.000 |
338 | A | 583 | HOH | 0 | 0.000 | -0.005 | 20.332 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 590 | HOH | 0 | -0.011 | -0.007 | 21.082 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 592 | HOH | 0 | -0.017 | -0.014 | 16.632 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 596 | HOH | 0 | 0.002 | -0.004 | 22.662 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 613 | HOH | 0 | 0.052 | 0.025 | 21.204 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 617 | HOH | 0 | -0.012 | -0.010 | 19.085 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |