![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: GNNY1
Calculation Name: 7RMT-A-Xray89
Preferred Name:
Target Type:
Ligand Name: 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde
ligand 3-letter code: 5ZN
PDB ID: 7RMT
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 | 345 |
LigandCharge | |
Software | ABINIT-MP |
Total energy (hartree)
FMO2-HF: Electronic energy | -4544174.920726 |
---|---|
FMO2-HF: Nuclear repulsion | 4417627.579648 |
FMO2-HF: Total energy | -126547.341079 |
FMO2-MP2: Total energy | -126902.241865 |
3D Structure
Ligand structure
5ZN
![ligand structure](./Kdata/F016916/ligand_interaction/ligand_F016916.png)
Ligand Interaction
![ligand interaction](./Kdata/F016916/ligand_interaction/ligand_interaction_F016916.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. |
-127.385 | -111.239 | 95.336 | -34.967 | -76.515 | -0.090 |
Interactive mode: IFIE and PIEDA for fragment #345(A:401:5ZN)
Summations of interaction energy for
fragment #345(A:401:5ZN)
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. |
-127.385 | -111.239 | 95.336 | -34.967 | -76.515 | 0.09 |
Interaction energy analysis for fragmet #345(A:401:5ZN)
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 | 0.003 | 0.000 | 34.419 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.046 | -0.024 | 30.929 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.005 | -0.005 | 25.292 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.899 | 0.941 | 23.373 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.828 | 0.911 | 17.662 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.032 | 0.002 | 20.243 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.019 | 0.013 | 17.474 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.001 | -0.009 | 19.196 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.005 | -0.008 | 19.880 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.010 | -0.027 | 17.935 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.033 | 0.030 | 19.771 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.810 | 0.876 | 22.201 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.029 | 0.014 | 16.126 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.850 | -0.904 | 17.686 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.063 | -0.021 | 18.752 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.041 | -0.020 | 18.413 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.038 | 0.006 | 12.123 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.005 | -0.001 | 14.641 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | 0.001 | 0.001 | 11.395 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.016 | -0.017 | 10.675 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.036 | 0.015 | 10.119 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.047 | -0.006 | 9.894 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.029 | 0.022 | 10.148 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.013 | -0.019 | 9.409 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | THR | 0 | -0.032 | 0.005 | 4.888 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | THR | 0 | -0.009 | -0.022 | 6.861 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.061 | -0.027 | 4.247 | 0.064 | 0.315 | 0.000 | -0.017 | -0.234 | 0.000 |
28 | A | 28 | ASN | 0 | -0.022 | -0.015 | 7.086 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.012 | 0.001 | 9.636 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.007 | -0.004 | 12.385 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.031 | -0.020 | 15.433 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.003 | 0.001 | 18.685 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.786 | -0.889 | 21.567 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | ASP | -1 | -0.846 | -0.891 | 23.588 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.016 | -0.005 | 18.561 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | VAL | 0 | -0.005 | -0.005 | 14.476 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.009 | 0.007 | 14.443 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.023 | 0.008 | 9.558 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.023 | 0.011 | 5.985 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.881 | 0.920 | 6.313 | -1.308 | -1.308 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.063 | -0.053 | 2.800 | -4.458 | 0.038 | 7.011 | -2.549 | -8.958 | 0.006 |
42 | A | 42 | VAL | 0 | 0.024 | 0.013 | 3.959 | -1.405 | -0.939 | 0.005 | -0.084 | -0.387 | 0.000 |
43 | A | 43 | ILE | 0 | -0.051 | -0.024 | 6.598 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.081 | -0.024 | 2.022 | -3.100 | -5.458 | 7.542 | -2.260 | -2.924 | 0.020 |
45 | A | 45 | THR | 0 | 0.014 | -0.013 | 4.999 | -2.518 | -2.446 | -0.001 | -0.006 | -0.066 | 0.000 |
46 | A | 46 | SER | 0 | 0.010 | -0.032 | 5.104 | 0.571 | 0.665 | -0.001 | -0.001 | -0.092 | 0.000 |
47 | A | 47 | GLU | -1 | -0.974 | -0.976 | 6.799 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.811 | -0.880 | 4.884 | 2.424 | 2.458 | -0.001 | -0.004 | -0.029 | 0.000 |
49 | A | 49 | MET | 0 | -0.014 | -0.012 | 2.459 | -3.767 | -0.478 | 3.214 | -1.811 | -4.692 | 0.015 |
50 | A | 50 | LEU | 0 | -0.002 | 0.007 | 3.542 | -1.817 | -1.767 | 0.005 | 0.393 | -0.449 | 0.001 |
51 | A | 51 | ASN | 0 | -0.068 | -0.052 | 6.326 | -0.804 | -0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.031 | 0.038 | 2.918 | -2.120 | -0.967 | 0.355 | -0.474 | -1.033 | 0.004 |
53 | A | 53 | ASN | 0 | -0.012 | -0.007 | 5.834 | -0.896 | -0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.016 | -0.035 | 2.757 | -0.070 | 1.154 | 0.225 | -0.450 | -0.999 | -0.002 |
55 | A | 55 | GLU | -1 | -0.875 | -0.935 | 8.665 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.833 | -0.905 | 11.898 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.060 | -0.038 | 6.341 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | LEU | 0 | -0.006 | -0.006 | 10.425 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.017 | 0.020 | 12.298 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.813 | 0.903 | 13.006 | -0.962 | -0.962 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.834 | 0.942 | 9.641 | -1.111 | -1.111 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.008 | -0.007 | 15.335 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.036 | 0.004 | 17.472 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | -0.008 | -0.002 | 18.840 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | 0.008 | 0.017 | 14.768 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.016 | 0.008 | 11.871 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.014 | 0.004 | 14.836 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.039 | 0.014 | 14.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.019 | -0.012 | 16.008 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.052 | 0.029 | 16.785 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.001 | -0.003 | 17.988 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.021 | -0.019 | 19.395 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.013 | 0.003 | 22.150 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | 0.007 | 0.001 | 20.749 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.001 | 0.003 | 19.483 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.954 | 0.988 | 20.947 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.029 | 0.014 | 17.874 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.070 | -0.045 | 21.317 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.006 | -0.012 | 21.439 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.032 | -0.016 | 15.698 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.018 | 0.007 | 16.695 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.011 | 0.020 | 10.770 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | -0.030 | -0.006 | 13.966 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.017 | -0.012 | 12.905 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.012 | -0.009 | 7.844 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.023 | -0.009 | 9.086 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.011 | -0.004 | 10.959 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.916 | 0.962 | 12.848 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.006 | -0.010 | 13.855 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.841 | 0.915 | 17.734 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.003 | -0.013 | 19.800 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.880 | -0.948 | 22.569 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.046 | -0.014 | 24.863 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.014 | -0.012 | 24.502 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.030 | -0.026 | 21.739 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.002 | 0.005 | 24.902 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.889 | 0.940 | 23.358 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.024 | 0.015 | 24.088 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.033 | -0.004 | 22.749 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.871 | 0.915 | 25.730 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.062 | -0.047 | 22.310 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.873 | 0.932 | 23.201 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | -0.008 | 0.002 | 19.341 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.023 | 0.007 | 20.386 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.813 | 0.885 | 14.909 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.023 | 0.002 | 15.633 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.084 | 0.038 | 19.400 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | -0.005 | -0.008 | 18.394 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.035 | 0.023 | 18.742 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | 0.007 | 0.016 | 19.637 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.036 | -0.036 | 17.380 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.024 | -0.009 | 11.663 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.034 | 0.024 | 15.329 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.000 | 0.002 | 8.787 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.008 | 0.006 | 12.201 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.004 | 0.008 | 8.590 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.041 | -0.009 | 9.034 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | -0.002 | -0.020 | 5.804 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.020 | -0.011 | 8.554 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.023 | 0.015 | 10.501 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.089 | -0.031 | 12.340 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.008 | -0.027 | 12.826 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.033 | -0.005 | 11.717 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.024 | 0.008 | 13.024 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.023 | -0.009 | 13.011 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.009 | 0.006 | 7.356 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.026 | 0.014 | 14.005 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.062 | -0.015 | 12.019 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.046 | 0.019 | 14.199 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.007 | 0.028 | 12.762 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.734 | 0.833 | 13.566 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.004 | 0.004 | 16.011 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | 0.002 | 0.029 | 14.594 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.003 | -0.005 | 14.953 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.016 | -0.007 | 10.194 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.013 | 0.001 | 7.862 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.893 | 0.939 | 8.650 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.031 | 0.031 | 7.020 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.009 | -0.010 | 6.495 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.010 | -0.009 | 2.627 | -0.976 | 0.143 | 2.302 | -0.969 | -2.452 | 0.010 |
141 | A | 141 | LEU | 0 | 0.062 | 0.043 | 2.745 | -8.504 | -5.387 | 1.334 | -1.356 | -3.094 | 0.001 |
142 | A | 142 | ASN | 0 | -0.002 | -0.011 | 2.255 | -7.536 | -2.742 | 6.208 | -4.007 | -6.996 | 0.013 |
143 | A | 143 | GLY | 0 | 0.021 | 0.015 | 1.864 | -3.729 | -9.793 | 9.206 | 0.040 | -3.181 | 0.025 |
144 | A | 144 | SER | 0 | 0.030 | 0.018 | 3.198 | -5.602 | -3.150 | 0.349 | -0.725 | -2.076 | 0.003 |
145 | A | 145 | CYS | 0 | -0.049 | -0.008 | 2.512 | -9.357 | -7.411 | 4.999 | -2.004 | -4.940 | 0.011 |
146 | A | 146 | GLY | 0 | 0.048 | 0.008 | 4.767 | 0.334 | 0.456 | -0.001 | -0.014 | -0.107 | 0.000 |
147 | A | 147 | SER | 0 | -0.046 | -0.015 | 7.145 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | 0.014 | 0.004 | 8.916 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.033 | -0.023 | 11.713 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.028 | -0.033 | 13.336 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.031 | 0.003 | 17.096 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.040 | -0.008 | 20.330 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.859 | -0.916 | 23.521 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.018 | -0.002 | 26.790 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.769 | -0.874 | 28.502 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.076 | -0.030 | 25.492 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.007 | 0.010 | 20.248 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.023 | -0.020 | 21.730 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.044 | 0.012 | 16.468 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.013 | 0.021 | 15.280 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | 0.002 | 0.024 | 6.582 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.042 | 0.039 | 9.403 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | -0.013 | -0.005 | 1.799 | -12.279 | -16.145 | 11.571 | -4.019 | -3.687 | 0.040 |
164 | A | 163 | HIS | 1 | 0.807 | 0.904 | 5.015 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | 0.009 | 0.012 | 2.573 | -9.397 | -5.851 | 1.447 | -1.460 | -3.533 | -0.011 |
166 | A | 166 | GLU | -1 | -0.810 | -0.874 | 1.832 | -23.905 | -22.504 | 10.701 | -5.333 | -6.769 | -0.047 |
167 | A | 167 | LEU | 0 | -0.007 | 0.002 | 4.338 | -2.608 | -2.305 | 0.004 | -0.079 | -0.228 | 0.000 |
168 | A | 168 | PRO | 0 | 0.031 | -0.002 | 7.326 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.046 | -0.028 | 9.634 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.044 | 0.040 | 6.220 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.039 | 0.009 | 6.644 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.052 | -0.035 | 2.753 | -0.005 | 1.764 | 0.791 | -0.830 | -1.729 | 0.007 |
173 | A | 173 | ALA | 0 | 0.044 | 0.017 | 6.037 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.014 | -0.011 | 7.127 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.058 | -0.022 | 8.915 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.713 | -0.820 | 11.536 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.003 | -0.017 | 13.948 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.857 | -0.892 | 16.208 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.007 | -0.003 | 12.206 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.029 | -0.022 | 11.665 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.034 | -0.004 | 5.207 | -0.132 | -0.045 | -0.001 | -0.006 | -0.081 | 0.000 |
182 | A | 182 | TYR | 0 | -0.052 | 0.001 | 11.290 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.074 | 0.026 | 12.070 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.064 | -0.021 | 12.607 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.021 | -0.010 | 7.766 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.009 | 0.008 | 6.514 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.705 | -0.792 | 2.877 | 0.447 | 0.192 | 2.011 | -0.123 | -1.632 | 0.004 |
188 | A | 188 | ARG | 1 | 0.921 | 0.960 | 2.527 | -0.632 | -1.805 | 4.174 | 0.405 | -3.407 | -0.018 |
189 | A | 189 | GLN | 0 | 0.020 | 0.015 | 2.597 | -8.865 | -4.557 | 5.566 | -1.704 | -8.169 | -0.013 |
190 | A | 190 | THR | 0 | -0.007 | 0.000 | 4.693 | -0.257 | -0.038 | 0.005 | -0.020 | -0.204 | 0.000 |
191 | A | 191 | ALA | 0 | -0.002 | -0.008 | 7.436 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | -0.003 | 0.007 | 5.288 | 0.652 | 0.743 | -0.001 | -0.001 | -0.090 | 0.000 |
193 | A | 193 | ALA | 0 | 0.027 | 0.004 | 10.256 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | ALA | 0 | 0.006 | 0.008 | 12.871 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.010 | 0.006 | 14.681 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.004 | -0.001 | 17.339 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.814 | -0.903 | 16.274 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.018 | -0.023 | 18.883 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 198 | THR | 0 | -0.019 | -0.007 | 20.572 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.023 | -0.011 | 18.898 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.018 | -0.032 | 23.357 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.034 | 0.009 | 26.130 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | -0.001 | -0.001 | 21.379 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.012 | 0.026 | 25.106 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.015 | -0.011 | 26.824 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.023 | 0.017 | 27.257 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.017 | -0.014 | 25.903 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.012 | 0.003 | 28.054 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.015 | -0.036 | 31.363 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.028 | 0.019 | 29.371 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 210 | ALA | 0 | -0.001 | -0.005 | 31.165 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.034 | -0.006 | 32.566 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.045 | -0.015 | 33.532 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.059 | -0.035 | 31.998 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | 0.004 | 0.012 | 35.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.868 | -0.940 | 33.215 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.972 | 0.959 | 36.223 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.056 | -0.028 | 33.309 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.013 | 0.004 | 34.272 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.017 | 0.006 | 37.727 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.009 | -0.011 | 39.930 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.970 | 0.979 | 42.939 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.078 | -0.025 | 43.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.044 | 0.011 | 42.617 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 224 | THR | 0 | -0.053 | -0.015 | 38.823 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 225 | THR | 0 | 0.003 | -0.039 | 41.822 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.056 | 0.013 | 35.473 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | 0.002 | -0.006 | 37.432 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.842 | -0.887 | 38.870 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | -0.017 | -0.009 | 31.845 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.036 | 0.008 | 33.733 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | 0.006 | 0.007 | 34.209 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.057 | -0.029 | 34.405 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.027 | 0.014 | 30.628 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.045 | 0.014 | 30.163 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.870 | 0.950 | 30.384 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.018 | -0.006 | 29.108 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.048 | -0.025 | 22.674 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.009 | -0.012 | 25.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.879 | -0.891 | 24.051 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.010 | 0.010 | 26.890 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.021 | -0.014 | 29.711 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.034 | 0.003 | 31.260 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.004 | -0.028 | 33.676 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.894 | -0.942 | 31.162 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.033 | 0.009 | 28.324 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.040 | -0.020 | 32.017 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.821 | -0.905 | 35.313 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.024 | -0.003 | 29.472 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.059 | -0.031 | 30.413 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.033 | 0.024 | 33.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.013 | -0.022 | 34.701 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.003 | 0.007 | 30.812 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.041 | -0.022 | 35.563 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.006 | -0.012 | 38.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.044 | -0.017 | 35.625 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.025 | -0.031 | 36.952 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | -0.007 | 0.011 | 40.072 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.027 | -0.002 | 39.051 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.062 | 0.065 | 39.455 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.054 | 0.021 | 35.153 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | 0.006 | -0.003 | 37.339 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.797 | -0.897 | 39.563 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.025 | 0.001 | 34.377 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.057 | -0.031 | 35.119 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.014 | 0.013 | 36.193 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | -0.020 | -0.014 | 36.560 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | 0.001 | 0.003 | 29.990 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.851 | 0.910 | 33.750 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.834 | -0.930 | 35.873 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.008 | 0.003 | 32.208 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 271 | LEU | 0 | -0.047 | -0.017 | 29.299 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.055 | 0.003 | 32.712 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.072 | -0.041 | 35.716 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.014 | 0.020 | 32.241 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | 0.009 | 0.001 | 28.959 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.051 | -0.027 | 33.324 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.028 | 0.016 | 32.613 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.870 | 0.955 | 33.602 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.006 | -0.004 | 29.432 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.027 | -0.005 | 29.644 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.010 | 0.009 | 28.229 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.011 | 0.004 | 27.431 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.020 | 0.006 | 24.646 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.031 | -0.004 | 25.627 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.035 | -0.013 | 21.786 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 286 | LEU | 0 | 0.007 | 0.000 | 25.449 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.782 | -0.875 | 20.339 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.726 | -0.818 | 19.878 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.729 | -0.831 | 15.491 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.025 | -0.017 | 19.749 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | -0.014 | -0.002 | 21.872 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.057 | 0.001 | 24.409 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.018 | 0.016 | 25.278 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.724 | -0.801 | 22.167 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | 0.038 | 0.019 | 25.381 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 296 | VAL | 0 | 0.030 | 0.017 | 28.218 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.865 | 0.936 | 22.576 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.035 | -0.032 | 24.501 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.041 | -0.013 | 28.919 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.072 | -0.037 | 32.159 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.008 | 0.011 | 31.695 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.061 | -0.025 | 29.930 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | 0 | -0.016 | -0.002 | 29.725 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | PHE | 0 | -0.029 | -0.031 | 26.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | GLN | -1 | -0.790 | -0.859 | 29.054 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 511 | HOH | 0 | -0.026 | -0.027 | 15.340 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 514 | HOH | 0 | -0.002 | -0.006 | 7.559 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 519 | HOH | 0 | -0.014 | -0.013 | 20.481 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 522 | HOH | 0 | 0.004 | -0.003 | 6.396 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 527 | HOH | 0 | -0.061 | -0.048 | 22.826 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 529 | HOH | 0 | -0.007 | -0.011 | 22.792 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 531 | HOH | 0 | 0.013 | -0.004 | 1.687 | -7.651 | -15.595 | 15.444 | -4.624 | -2.875 | 0.031 |
314 | A | 533 | HOH | 0 | -0.042 | -0.050 | 13.117 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 534 | HOH | 0 | 0.000 | -0.004 | 6.696 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 536 | HOH | 0 | -0.022 | -0.019 | 14.560 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 538 | HOH | 0 | -0.018 | -0.019 | 20.704 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 539 | HOH | 0 | -0.012 | -0.019 | 20.148 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 541 | HOH | 0 | -0.030 | -0.035 | 4.888 | -0.341 | -0.263 | 0.000 | -0.013 | -0.065 | 0.000 |
320 | A | 543 | HOH | 0 | -0.017 | -0.025 | 20.731 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 545 | HOH | 0 | -0.026 | -0.033 | 11.271 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 546 | HOH | 0 | -0.017 | -0.020 | 22.430 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 547 | HOH | 0 | -0.023 | -0.043 | 23.865 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 550 | HOH | 0 | -0.022 | -0.030 | 18.070 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 552 | HOH | 0 | 0.015 | 0.000 | 10.728 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 556 | HOH | 0 | -0.035 | -0.030 | 7.415 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 557 | HOH | 0 | -0.002 | -0.002 | 16.940 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 559 | HOH | 0 | -0.011 | -0.009 | 23.541 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 567 | HOH | 0 | -0.021 | -0.022 | 2.512 | -5.730 | -4.405 | 0.873 | -0.862 | -1.337 | -0.010 |
330 | A | 568 | HOH | 0 | -0.005 | -0.017 | 17.866 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 569 | HOH | 0 | -0.080 | -0.059 | 21.273 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 572 | HOH | 0 | -0.007 | -0.005 | 24.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 573 | HOH | 0 | -0.030 | -0.027 | 14.204 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 576 | HOH | 0 | 0.038 | 0.016 | 18.752 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 577 | HOH | 0 | -0.004 | -0.009 | 20.060 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 580 | HOH | 0 | 0.005 | 0.001 | 9.561 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 583 | HOH | 0 | -0.010 | -0.006 | 21.212 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 584 | HOH | 0 | 0.006 | 0.006 | 27.413 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 585 | HOH | 0 | -0.018 | -0.034 | 4.859 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 597 | HOH | 0 | 0.002 | -0.004 | 22.751 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 604 | HOH | 0 | -0.013 | -0.012 | 16.638 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 606 | HOH | 0 | 0.033 | 0.015 | 26.202 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 609 | HOH | 0 | 0.052 | 0.024 | 21.314 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 612 | HOH | 0 | -0.020 | -0.015 | 19.053 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |