![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 76GQK
Calculation Name: 1V43-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1V43
Chain ID: A
UniProt ID: O57758
Base Structure: X-ray
Registration Date: 2023-09-21
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 367 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5755022.956069 |
---|---|
FMO2-HF: Nuclear repulsion | 5609519.026839 |
FMO2-HF: Total energy | -145503.92923 |
FMO2-MP2: Total energy | -145926.610906 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032834/ligand_interaction/ligand_F032834.png)
Ligand Interaction
![ligand interaction](./Kdata/F032834/ligand_interaction/ligand_interaction_F032834.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:7:VAL)
Summations of interaction energy for
fragment #1(A:7:VAL)
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. |
-15.983 | -23.372 | 24.096 | -9.62 | -7.087 | -0.074 |
Interaction energy analysis for fragmet #1(A:7:VAL)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 9 | LYS | 1 | 0.921 | 0.969 | 2.632 | -0.294 | 3.223 | 0.786 | -1.967 | -2.336 | -0.005 |
4 | A | 10 | MET | 0 | 0.016 | 0.014 | 5.097 | 0.241 | 0.297 | -0.001 | -0.004 | -0.051 | 0.000 |
5 | A | 11 | VAL | 0 | 0.003 | 0.001 | 8.166 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | GLU | -1 | -0.851 | -0.909 | 11.065 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | VAL | 0 | -0.040 | -0.017 | 14.622 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | LYS | 1 | 0.904 | 0.968 | 17.237 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | LEU | 0 | -0.024 | -0.013 | 20.874 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | GLU | -1 | -0.888 | -0.961 | 23.851 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | ASN | 0 | -0.034 | -0.040 | 26.929 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | LEU | 0 | 0.018 | 0.020 | 25.459 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | THR | 0 | -0.005 | 0.006 | 29.368 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | LYS | 1 | 0.844 | 0.928 | 31.080 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | ARG | 1 | 0.953 | 0.977 | 33.317 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | PHE | 0 | -0.018 | 0.001 | 32.392 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | GLY | 0 | 0.022 | 0.009 | 37.871 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | ASN | 0 | 0.005 | -0.005 | 41.219 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | PHE | 0 | -0.010 | 0.006 | 37.195 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | THR | 0 | 0.001 | -0.010 | 36.414 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | ALA | 0 | -0.015 | 0.001 | 33.953 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | VAL | 0 | -0.035 | -0.023 | 29.521 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | ASN | 0 | -0.029 | -0.032 | 32.832 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | LYS | 1 | 0.979 | 0.995 | 32.443 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | LEU | 0 | 0.009 | 0.012 | 26.326 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | ASN | 0 | 0.019 | 0.010 | 27.382 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 33 | LEU | 0 | -0.003 | -0.014 | 22.792 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | THR | 0 | 0.017 | 0.026 | 20.017 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | ILE | 0 | -0.056 | -0.034 | 16.491 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 36 | LYS | 1 | 1.010 | 0.992 | 16.299 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 37 | ASP | -1 | -0.890 | -0.946 | 11.031 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 38 | GLY | 0 | 0.024 | 0.007 | 10.618 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | GLU | -1 | -0.851 | -0.901 | 11.271 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | PHE | 0 | -0.009 | -0.011 | 14.667 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | LEU | 0 | 0.011 | -0.004 | 16.701 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | VAL | 0 | 0.007 | 0.007 | 19.648 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | LEU | 0 | -0.048 | -0.026 | 22.605 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | LEU | 0 | 0.017 | 0.004 | 25.228 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | GLY | 0 | 0.080 | 0.022 | 28.401 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 46 | PRO | 0 | 0.056 | 0.042 | 31.824 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 47 | SER | 0 | 0.021 | -0.014 | 33.754 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 48 | GLY | 0 | 0.014 | 0.011 | 34.008 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 49 | CYS | 0 | -0.096 | 0.003 | 31.818 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 50 | GLY | 0 | 0.113 | 0.049 | 31.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 51 | LYS | 1 | 0.855 | 0.926 | 27.196 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 52 | THR | 0 | 0.028 | 0.014 | 26.534 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | THR | 0 | -0.015 | -0.005 | 26.883 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | THR | 0 | 0.031 | 0.002 | 24.240 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | LEU | 0 | 0.025 | 0.021 | 20.414 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | ARG | 1 | 0.929 | 0.958 | 22.548 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | MET | 0 | -0.016 | 0.017 | 24.034 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | ILE | 0 | -0.016 | -0.002 | 18.985 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | ALA | 0 | -0.026 | -0.028 | 19.237 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | GLY | 0 | 0.046 | 0.015 | 20.121 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | LEU | 0 | -0.113 | -0.051 | 22.416 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | GLU | -1 | -0.911 | -0.973 | 24.789 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | GLU | -1 | -0.808 | -0.899 | 26.143 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | PRO | 0 | 0.026 | 0.001 | 26.933 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | THR | 0 | -0.096 | -0.048 | 29.821 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | GLU | -1 | -0.911 | -0.977 | 32.174 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | GLY | 0 | 0.042 | 0.022 | 29.514 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | ARG | 1 | 0.857 | 0.928 | 24.864 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 69 | ILE | 0 | -0.006 | 0.002 | 20.399 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 70 | TYR | 0 | 0.017 | 0.008 | 19.452 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 71 | PHE | 0 | -0.027 | -0.012 | 14.509 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 72 | GLY | 0 | 0.010 | -0.001 | 14.547 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 73 | ASP | -1 | -0.898 | -0.958 | 15.233 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 74 | ARG | 1 | 0.861 | 0.942 | 13.476 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 75 | ASP | -1 | -0.762 | -0.827 | 18.629 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 76 | VAL | 0 | -0.042 | -0.053 | 16.892 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 77 | THR | 0 | -0.032 | -0.051 | 20.279 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 78 | TYR | 0 | -0.001 | 0.005 | 23.680 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 79 | LEU | 0 | -0.034 | 0.012 | 17.987 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 80 | PRO | 0 | 0.014 | -0.005 | 20.371 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 81 | PRO | 0 | 0.073 | 0.033 | 19.070 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 82 | LYS | 1 | 0.873 | 0.940 | 16.410 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | ASP | -1 | -0.901 | -0.955 | 14.961 | -0.616 | -0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | ARG | 1 | 0.826 | 0.926 | 15.096 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | ASN | 0 | -0.072 | -0.017 | 9.916 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | ILE | 0 | 0.044 | 0.043 | 11.469 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | SER | 0 | -0.020 | -0.016 | 11.897 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | MET | 0 | -0.035 | -0.007 | 14.143 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | VAL | 0 | -0.030 | -0.012 | 16.308 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | PHE | 0 | -0.009 | -0.023 | 18.944 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | GLN | 0 | -0.150 | -0.083 | 22.729 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | SER | 0 | 0.039 | 0.037 | 25.936 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | TYR | 0 | 0.044 | 0.030 | 27.782 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | ALA | 0 | 0.007 | -0.015 | 28.024 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | VAL | 0 | -0.010 | 0.021 | 27.845 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | TRP | 0 | -0.031 | -0.029 | 25.391 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | PRO | 0 | 0.027 | 0.008 | 24.008 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | HIS | 0 | 0.037 | 0.000 | 26.975 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | MET | 0 | -0.032 | 0.002 | 21.359 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 100 | THR | 0 | 0.064 | 0.038 | 20.977 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 101 | VAL | 0 | 0.030 | 0.021 | 18.247 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 102 | TYR | 0 | -0.020 | -0.095 | 15.832 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 103 | GLU | -1 | -0.843 | -0.934 | 16.950 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 104 | ASN | 0 | -0.118 | -0.057 | 18.456 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 105 | ILE | 0 | 0.022 | -0.018 | 12.793 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 106 | ALA | 0 | 0.031 | 0.027 | 13.687 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 107 | PHE | 0 | -0.006 | -0.003 | 15.012 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 108 | PRO | 0 | -0.058 | -0.031 | 13.257 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 109 | LEU | 0 | 0.045 | 0.051 | 9.606 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 110 | LYS | 1 | 0.795 | 0.873 | 13.571 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 111 | ILE | 0 | 0.044 | 0.023 | 16.259 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 112 | LYS | 1 | 0.909 | 0.968 | 10.420 | 1.140 | 1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 113 | LYS | 1 | 0.922 | 0.947 | 14.536 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 114 | PHE | 0 | 0.034 | 0.016 | 8.351 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 115 | PRO | 0 | 0.052 | 0.027 | 11.861 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 116 | LYS | 1 | 1.013 | 0.985 | 13.462 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 117 | ASP | -1 | -0.862 | -0.927 | 14.236 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 118 | GLU | -1 | -0.945 | -0.965 | 7.139 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 119 | ILE | 0 | -0.048 | -0.042 | 9.609 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 120 | ASP | -1 | -0.769 | -0.806 | 11.739 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 121 | LYS | 1 | 0.980 | 1.001 | 5.477 | -2.747 | -2.747 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 122 | ARG | 1 | 0.816 | 0.896 | 4.081 | 2.526 | 2.624 | -0.001 | -0.009 | -0.088 | 0.000 |
117 | A | 123 | VAL | 0 | 0.009 | 0.015 | 8.190 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 124 | ARG | 1 | 0.887 | 0.935 | 11.662 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 125 | TRP | 0 | -0.001 | 0.005 | 4.495 | -0.338 | -0.103 | -0.001 | -0.015 | -0.219 | 0.000 |
120 | A | 126 | ALA | 0 | 0.018 | 0.002 | 9.331 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 127 | ALA | 0 | -0.012 | -0.026 | 10.222 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 128 | GLU | -1 | -0.915 | -0.964 | 11.364 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 129 | LEU | 0 | 0.016 | 0.015 | 7.223 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 130 | LEU | 0 | -0.074 | -0.025 | 11.830 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | GLN | 0 | -0.040 | 0.005 | 14.850 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | ILE | 0 | -0.055 | -0.039 | 15.926 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | GLU | -1 | -0.849 | -0.932 | 15.654 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | GLU | -1 | -0.865 | -0.925 | 18.004 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | LEU | 0 | -0.113 | -0.072 | 20.750 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | LEU | 0 | 0.012 | 0.015 | 16.235 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | ASN | 0 | -0.004 | -0.001 | 20.313 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | ARG | 1 | 0.945 | 0.994 | 23.482 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | TYR | 0 | 0.046 | 0.016 | 24.194 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 140 | PRO | 0 | -0.011 | -0.012 | 24.493 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 141 | ALA | 0 | 0.021 | 0.011 | 26.502 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 142 | GLN | 0 | 0.043 | 0.032 | 28.830 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 143 | LEU | 0 | -0.073 | -0.033 | 22.711 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 144 | SER | 0 | -0.027 | -0.002 | 27.092 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 145 | GLY | 0 | -0.041 | -0.035 | 27.177 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 146 | GLY | 0 | 0.060 | 0.024 | 23.559 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 147 | GLN | 0 | 0.035 | 0.031 | 22.268 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 148 | ARG | 1 | 0.955 | 0.993 | 20.747 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 149 | GLN | 0 | 0.020 | 0.008 | 20.687 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 150 | ARG | 1 | 0.926 | 0.927 | 18.167 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 151 | VAL | 0 | 0.002 | 0.014 | 16.854 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 152 | ALA | 0 | -0.060 | -0.031 | 16.948 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 153 | VAL | 0 | 0.039 | 0.023 | 13.592 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 154 | ALA | 0 | 0.063 | 0.037 | 12.490 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 155 | ARG | 1 | 0.917 | 0.957 | 11.931 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 156 | ALA | 0 | -0.028 | -0.002 | 12.702 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 157 | ILE | 0 | 0.038 | 0.001 | 8.420 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | VAL | 0 | -0.008 | 0.018 | 7.758 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 159 | VAL | 0 | -0.075 | -0.053 | 7.392 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 160 | GLU | -1 | -0.868 | -0.911 | 1.673 | -13.858 | -25.153 | 23.313 | -7.625 | -4.393 | -0.069 |
155 | A | 161 | PRO | 0 | -0.087 | -0.015 | 5.852 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 162 | ASP | -1 | -0.815 | -0.932 | 8.016 | -2.676 | -2.676 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 163 | VAL | 0 | -0.028 | -0.020 | 9.683 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 164 | LEU | 0 | -0.027 | 0.000 | 11.806 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 165 | LEU | 0 | 0.009 | -0.001 | 13.632 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 166 | MET | 0 | -0.018 | -0.012 | 15.284 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 167 | ASP | -1 | -0.877 | -0.946 | 19.627 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 168 | GLU | -1 | -0.757 | -0.879 | 23.380 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 169 | PRO | 0 | -0.023 | -0.016 | 20.766 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 170 | LEU | 0 | 0.001 | -0.012 | 22.100 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 171 | SER | 0 | 0.004 | 0.016 | 25.513 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 172 | ASN | 0 | -0.023 | -0.011 | 28.587 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 173 | LEU | 0 | 0.017 | 0.006 | 25.061 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 174 | ASP | -1 | -0.840 | -0.913 | 29.723 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 175 | ALA | 0 | 0.057 | 0.012 | 30.589 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 176 | LYS | 1 | 0.972 | 0.985 | 30.433 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 177 | LEU | 0 | 0.002 | 0.004 | 25.523 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 178 | ARG | 1 | 0.876 | 0.933 | 26.162 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 179 | VAL | 0 | 0.027 | 0.008 | 25.395 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 180 | ALA | 0 | -0.010 | -0.005 | 24.595 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 181 | MET | 0 | 0.017 | 0.006 | 19.886 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 182 | ARG | 1 | 0.896 | 0.943 | 20.559 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 183 | ALA | 0 | 0.019 | 0.008 | 20.066 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 184 | GLU | -1 | -0.936 | -0.962 | 16.913 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 185 | ILE | 0 | -0.007 | -0.023 | 16.221 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 186 | LYS | 1 | 0.836 | 0.928 | 15.134 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 187 | LYS | 1 | 0.988 | 0.981 | 14.959 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 188 | LEU | 0 | 0.021 | 0.022 | 10.574 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 189 | GLN | 0 | -0.024 | -0.016 | 10.508 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 190 | GLN | 0 | 0.008 | 0.001 | 10.588 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 191 | LYS | 1 | 0.905 | 0.969 | 8.430 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 192 | LEU | 0 | -0.057 | -0.040 | 5.508 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 193 | LYS | 1 | 0.902 | 0.966 | 6.115 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 194 | VAL | 0 | 0.052 | 0.040 | 7.994 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 195 | THR | 0 | 0.001 | -0.008 | 8.941 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 196 | THR | 0 | -0.045 | -0.016 | 12.120 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 197 | ILE | 0 | -0.008 | 0.014 | 14.887 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 198 | TYR | 0 | -0.030 | -0.047 | 18.464 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 199 | VAL | 0 | 0.019 | 0.015 | 20.800 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 200 | THR | 0 | 0.005 | -0.018 | 24.436 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 201 | HIS | 0 | -0.052 | -0.027 | 27.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 202 | ASP | -1 | -0.900 | -0.947 | 28.849 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 203 | GLN | 0 | 0.112 | 0.050 | 28.862 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 204 | VAL | 0 | 0.038 | 0.027 | 29.246 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 205 | GLU | -1 | -0.778 | -0.855 | 24.775 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 206 | ALA | 0 | 0.003 | -0.011 | 24.842 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 207 | MET | 0 | -0.042 | -0.008 | 24.639 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 208 | THR | 0 | -0.085 | -0.041 | 23.251 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 209 | MET | 0 | -0.056 | -0.020 | 19.374 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 210 | GLY | 0 | 0.004 | 0.021 | 19.686 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 211 | ASP | -1 | -0.873 | -0.927 | 16.737 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 212 | ARG | 1 | 0.755 | 0.836 | 20.265 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 213 | ILE | 0 | 0.000 | 0.010 | 22.446 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 214 | ALA | 0 | 0.021 | 0.000 | 25.110 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 215 | VAL | 0 | 0.009 | 0.008 | 26.659 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 216 | MET | 0 | -0.018 | -0.018 | 28.720 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 217 | ASN | 0 | 0.043 | 0.001 | 31.723 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 218 | ARG | 1 | 0.918 | 0.956 | 35.322 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 219 | GLY | 0 | 0.051 | 0.039 | 33.430 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 220 | GLN | 0 | -0.003 | 0.004 | 33.238 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 221 | LEU | 0 | 0.005 | 0.002 | 27.820 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 222 | LEU | 0 | -0.027 | -0.006 | 31.284 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 223 | GLN | 0 | 0.051 | 0.032 | 30.620 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 224 | ILE | 0 | -0.023 | -0.007 | 23.037 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 225 | GLY | 0 | 0.009 | 0.009 | 26.141 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 226 | SER | 0 | 0.005 | 0.015 | 24.555 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 227 | PRO | 0 | 0.084 | 0.016 | 24.217 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 228 | THR | 0 | 0.025 | 0.006 | 27.326 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 229 | GLU | -1 | -0.931 | -0.961 | 27.301 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 230 | VAL | 0 | -0.019 | -0.009 | 28.893 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 231 | TYR | 0 | -0.064 | -0.073 | 31.352 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 232 | LEU | 0 | -0.001 | -0.008 | 33.188 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 233 | ARG | 1 | 0.903 | 0.949 | 32.155 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 234 | PRO | 0 | 0.019 | 0.058 | 34.769 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 235 | ASN | 0 | -0.015 | -0.046 | 33.887 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 236 | SER | 0 | 0.018 | -0.013 | 36.907 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 237 | VAL | 0 | 0.099 | 0.062 | 38.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 238 | PHE | 0 | 0.008 | -0.003 | 35.044 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 239 | VAL | 0 | -0.031 | -0.023 | 33.407 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 240 | ALA | 0 | -0.016 | -0.026 | 35.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 241 | THR | 0 | -0.050 | -0.021 | 38.112 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 242 | PHE | 0 | 0.018 | 0.021 | 32.417 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 243 | ILE | 0 | -0.024 | -0.033 | 30.615 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 244 | GLY | 0 | -0.020 | -0.004 | 34.307 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 245 | ALA | 0 | 0.000 | -0.004 | 35.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 246 | PRO | 0 | -0.026 | -0.043 | 38.473 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 247 | GLU | -1 | -0.927 | -0.940 | 39.910 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 248 | MET | 0 | -0.047 | -0.014 | 39.823 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 249 | ASN | 0 | 0.001 | 0.012 | 42.380 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 250 | ILE | 0 | 0.004 | -0.004 | 43.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 251 | LEU | 0 | 0.003 | -0.005 | 47.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 252 | GLU | -1 | -0.829 | -0.899 | 50.879 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 253 | VAL | 0 | -0.027 | -0.019 | 52.197 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 254 | SER | 0 | 0.019 | 0.010 | 54.519 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 255 | VAL | 0 | -0.022 | -0.004 | 53.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 256 | GLY | 0 | 0.038 | 0.010 | 56.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 257 | ASP | -1 | -0.985 | -0.989 | 58.046 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 258 | GLY | 0 | 0.060 | 0.025 | 56.879 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 259 | TYR | 0 | -0.084 | -0.037 | 56.218 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 260 | LEU | 0 | -0.002 | 0.010 | 51.175 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 261 | GLU | -1 | -0.931 | -0.973 | 55.787 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 262 | GLY | 0 | 0.080 | 0.042 | 56.702 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 263 | ARG | 1 | 0.910 | 0.975 | 55.599 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 264 | GLY | 0 | 0.068 | 0.039 | 59.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 265 | PHE | 0 | -0.053 | -0.040 | 54.162 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 266 | ARG | 1 | 0.919 | 0.957 | 58.193 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 267 | ILE | 0 | -0.034 | -0.029 | 52.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 268 | GLU | -1 | -0.863 | -0.925 | 55.835 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 269 | LEU | 0 | -0.021 | -0.008 | 51.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 270 | PRO | 0 | -0.026 | -0.015 | 51.329 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 271 | GLN | 0 | 0.010 | 0.000 | 52.735 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 272 | ASP | -1 | -0.923 | -0.957 | 50.181 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 273 | LEU | 0 | -0.010 | 0.008 | 43.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 274 | MET | 0 | -0.059 | -0.024 | 47.110 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 275 | ASP | -1 | -0.790 | -0.913 | 48.987 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 276 | LEU | 0 | -0.082 | -0.019 | 44.885 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 277 | LEU | 0 | 0.029 | -0.004 | 48.580 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 278 | LYS | 1 | 1.040 | 1.019 | 51.195 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 279 | ASP | -1 | -0.953 | -0.962 | 51.051 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 280 | TYR | 0 | -0.090 | -0.079 | 48.533 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 281 | VAL | 0 | -0.011 | 0.017 | 54.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 282 | GLY | 0 | -0.017 | -0.011 | 57.141 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 283 | LYS | 1 | 0.892 | 0.942 | 54.854 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 284 | THR | 0 | -0.018 | -0.014 | 53.464 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 285 | VAL | 0 | -0.051 | -0.018 | 49.663 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 286 | LEU | 0 | -0.009 | -0.009 | 46.694 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 287 | PHE | 0 | 0.059 | 0.016 | 47.461 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 288 | GLY | 0 | 0.044 | 0.013 | 44.921 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 289 | ILE | 0 | -0.015 | -0.006 | 44.310 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 290 | ARG | 1 | 0.850 | 0.924 | 36.325 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 291 | PRO | 0 | 0.058 | 0.036 | 41.984 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 292 | GLU | -1 | -0.792 | -0.866 | 38.332 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 293 | HIS | 0 | -0.063 | -0.029 | 38.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 294 | MET | 0 | 0.007 | 0.013 | 43.428 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 295 | THR | 0 | 0.041 | 0.016 | 46.366 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 296 | VAL | 0 | -0.005 | 0.000 | 48.897 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 297 | GLU | -1 | -0.897 | -0.966 | 52.460 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 298 | GLY | 0 | -0.053 | -0.012 | 55.054 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 299 | VAL | 0 | 0.021 | -0.001 | 49.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 300 | SER | 0 | -0.050 | -0.027 | 46.880 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 301 | GLU | -1 | -0.831 | -0.900 | 43.275 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 302 | LEU | 0 | -0.033 | -0.020 | 38.772 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 303 | ALA | 0 | -0.053 | -0.030 | 42.413 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 304 | HIS | 0 | 0.004 | -0.011 | 44.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 305 | MET | 0 | -0.019 | 0.016 | 45.441 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 306 | LYS | 1 | 0.938 | 0.971 | 42.624 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 307 | ARG | 1 | 0.848 | 0.909 | 46.700 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 308 | THR | 0 | -0.024 | -0.014 | 49.006 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 309 | ALA | 0 | 0.055 | 0.042 | 51.390 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 310 | ARG | 1 | 0.909 | 0.955 | 53.190 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 311 | LEU | 0 | 0.021 | 0.006 | 53.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 312 | ILE | 0 | -0.041 | -0.010 | 56.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 313 | GLY | 0 | 0.067 | 0.045 | 58.128 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 314 | LYS | 1 | 0.946 | 0.979 | 59.046 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 315 | VAL | 0 | -0.015 | -0.005 | 54.817 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 316 | ASP | -1 | -0.917 | -0.967 | 55.713 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 317 | PHE | 0 | 0.002 | -0.006 | 51.029 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 318 | VAL | 0 | 0.000 | 0.001 | 51.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 319 | GLU | -1 | -0.873 | -0.903 | 45.950 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 320 | ALA | 0 | -0.003 | -0.003 | 47.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 321 | LEU | 0 | -0.001 | -0.017 | 43.271 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 322 | GLY | 0 | 0.006 | 0.016 | 44.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 323 | THR | 0 | -0.070 | -0.058 | 40.040 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 324 | ASP | -1 | -0.913 | -0.960 | 40.344 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 325 | THR | 0 | -0.022 | -0.019 | 43.684 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 326 | ILE | 0 | -0.028 | -0.018 | 43.051 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 327 | LEU | 0 | -0.003 | 0.005 | 47.265 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 328 | HIS | 0 | -0.057 | -0.033 | 48.485 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 329 | VAL | 0 | 0.009 | -0.007 | 51.943 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 330 | LYS | 1 | 0.944 | 0.971 | 54.113 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 331 | PHE | 0 | -0.029 | -0.027 | 52.372 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 332 | GLY | 0 | 0.020 | 0.025 | 56.682 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 333 | ASP | -1 | -0.954 | -0.995 | 59.974 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 334 | GLU | -1 | -0.941 | -0.979 | 53.633 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 335 | LEU | 0 | -0.045 | -0.014 | 52.791 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 336 | VAL | 0 | -0.005 | 0.011 | 49.523 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 337 | LYS | 1 | 0.924 | 0.955 | 45.034 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 338 | VAL | 0 | 0.021 | 0.000 | 47.110 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 339 | LYS | 1 | 0.901 | 0.956 | 38.489 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 340 | LEU | 0 | -0.001 | 0.004 | 44.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 341 | PRO | 0 | 0.038 | 0.020 | 42.269 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 342 | GLY | 0 | 0.010 | 0.019 | 43.440 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 343 | HIS | 0 | 0.000 | 0.015 | 45.296 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 344 | ILE | 0 | 0.009 | -0.013 | 48.365 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 345 | PRO | 0 | -0.011 | -0.009 | 51.310 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 346 | ILE | 0 | -0.057 | -0.021 | 53.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 347 | GLU | -1 | -0.910 | -0.964 | 55.725 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 348 | PRO | 0 | 0.000 | -0.009 | 57.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 349 | GLY | 0 | -0.020 | 0.003 | 59.075 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 350 | ARG | 1 | 0.927 | 0.973 | 58.046 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 351 | GLU | -1 | -0.924 | -0.975 | 59.872 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 352 | VAL | 0 | -0.055 | -0.034 | 55.134 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 353 | LYS | 1 | 0.908 | 0.957 | 57.107 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 354 | VAL | 0 | 0.024 | 0.022 | 51.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 355 | ILE | 0 | -0.074 | -0.041 | 50.949 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 356 | MET | 0 | 0.006 | 0.006 | 48.752 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 357 | ASP | -1 | -0.770 | -0.912 | 44.127 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 358 | LEU | 0 | -0.028 | -0.035 | 45.928 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 359 | ASP | -1 | -0.891 | -0.927 | 43.169 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 360 | MET | 0 | -0.107 | -0.042 | 38.141 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 361 | ILE | 0 | -0.043 | -0.006 | 42.663 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 362 | HIS | 1 | 0.833 | 0.919 | 38.988 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 363 | VAL | 0 | 0.069 | 0.029 | 43.953 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 364 | PHE | 0 | 0.009 | -0.002 | 40.176 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 365 | ASP | -1 | -0.755 | -0.856 | 45.349 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 366 | LYS | 1 | 0.894 | 0.921 | 46.830 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 367 | ASP | -1 | -0.935 | -0.951 | 49.075 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 368 | THR | 0 | -0.111 | -0.065 | 44.121 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 369 | GLU | -1 | -0.921 | -0.963 | 43.242 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 370 | LYS | 1 | 0.924 | 0.951 | 39.186 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 371 | ALA | 0 | -0.034 | -0.022 | 39.690 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 372 | ILE | 0 | -0.061 | 0.002 | 41.777 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 373 | VAL | 0 | -0.062 | -0.035 | 40.532 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |