![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YZGN2
Calculation Name: 2B61-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2B61
Chain ID: A
UniProt ID: P45131
Base Structure: X-ray
Registration Date: 2023-09-19
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 | OptHSide |
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 | 357 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5912944.663291 |
---|---|
FMO2-HF: Nuclear repulsion | 5772796.055973 |
FMO2-HF: Total energy | -140148.607318 |
FMO2-MP2: Total energy | -140558.888961 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029105/ligand_interaction/ligand_F029105.png)
Ligand Interaction
![ligand interaction](./Kdata/F029105/ligand_interaction/ligand_interaction_F029105.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:2:SER)
Summations of interaction energy for
fragment #1(A:2:SER)
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. |
-22.471 | -13.568 | 3.654 | -6.285 | -6.274 | -0.028 |
Interaction energy analysis for fragmet #1(A:2:SER)
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 | 4 | GLN | 0 | -0.012 | 0.009 | 3.737 | 0.625 | 2.656 | -0.017 | -0.955 | -1.059 | 0.004 |
4 | A | 5 | ASN | 0 | -0.003 | -0.010 | 6.627 | 0.937 | 0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | VAL | 0 | 0.014 | 0.019 | 9.813 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | VAL | 0 | -0.001 | 0.006 | 13.537 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | LEU | 0 | 0.023 | 0.013 | 16.594 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | PHE | 0 | -0.003 | -0.021 | 19.506 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ASP | -1 | -0.816 | -0.895 | 21.748 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | THR | 0 | -0.073 | -0.050 | 23.614 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | GLN | 0 | -0.052 | -0.028 | 26.349 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | PRO | 0 | -0.015 | -0.007 | 26.228 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | LEU | 0 | 0.024 | 0.030 | 22.658 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | THR | 0 | -0.068 | -0.053 | 26.228 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LEU | 0 | 0.005 | 0.013 | 24.907 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | MET | 0 | 0.026 | 0.007 | 28.697 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | LEU | 0 | -0.044 | -0.013 | 29.791 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLY | 0 | -0.015 | 0.008 | 31.891 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | GLY | 0 | -0.019 | -0.016 | 31.100 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | LYS | 1 | 0.923 | 0.948 | 28.437 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | LEU | 0 | 0.029 | 0.030 | 22.255 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | SER | 0 | 0.014 | 0.001 | 24.257 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | TYR | 0 | -0.052 | -0.025 | 20.410 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ILE | 0 | -0.003 | 0.014 | 17.472 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | ASN | 0 | -0.025 | -0.031 | 10.995 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | VAL | 0 | 0.001 | -0.005 | 12.653 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ALA | 0 | 0.023 | 0.018 | 8.006 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | TYR | 0 | -0.046 | -0.057 | 8.194 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | GLN | 0 | -0.005 | 0.001 | 2.627 | -0.058 | 1.451 | 0.126 | -0.825 | -0.810 | 0.001 |
30 | A | 31 | THR | 0 | 0.002 | 0.003 | 6.672 | 0.835 | 0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | TYR | 0 | -0.001 | -0.022 | 6.273 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | GLY | 0 | 0.079 | 0.048 | 9.752 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | THR | 0 | -0.033 | -0.023 | 11.935 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | LEU | 0 | -0.037 | 0.002 | 14.649 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | ASN | 0 | 0.007 | -0.009 | 16.851 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | ASP | -1 | -0.893 | -0.957 | 20.332 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | GLU | -1 | -0.938 | -0.990 | 22.942 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | LYS | 1 | 0.876 | 0.944 | 20.102 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ASN | 0 | -0.020 | 0.017 | 21.709 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ASN | 0 | 0.009 | -0.009 | 18.102 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | ALA | 0 | 0.047 | 0.033 | 17.446 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | VAL | 0 | -0.026 | -0.015 | 16.832 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LEU | 0 | -0.002 | 0.014 | 15.369 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | ILE | 0 | -0.008 | -0.011 | 12.898 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | CYS | 0 | -0.034 | -0.007 | 14.728 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | HIS | 0 | 0.022 | 0.025 | 12.379 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ALA | 0 | 0.052 | 0.019 | 15.429 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | LEU | 0 | 0.007 | 0.018 | 16.936 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | THR | 0 | -0.048 | -0.022 | 16.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | GLY | 0 | 0.010 | 0.018 | 13.404 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ASP | -1 | -0.836 | -0.941 | 8.506 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ALA | 0 | 0.000 | 0.001 | 6.928 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | GLU | -1 | -0.835 | -0.914 | 2.242 | -16.114 | -13.125 | 3.252 | -3.376 | -2.865 | -0.046 |
54 | A | 55 | PRO | 0 | -0.049 | -0.007 | 6.784 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | TYR | 0 | 0.039 | 0.005 | 8.276 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | PHE | 0 | -0.031 | -0.006 | 3.099 | -0.263 | 0.120 | 0.035 | -0.088 | -0.331 | 0.000 |
57 | A | 58 | ASP | -1 | -0.876 | -0.935 | 7.153 | 1.639 | 1.639 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ASP | -1 | -0.849 | -0.898 | 6.193 | 4.815 | 4.815 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | GLY | 0 | -0.023 | -0.015 | 9.238 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ARG | 1 | 0.753 | 0.871 | 2.879 | -14.070 | -12.079 | 0.258 | -1.041 | -1.209 | 0.013 |
61 | A | 62 | ASP | -1 | -0.861 | -0.942 | 9.754 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | GLY | 0 | -0.017 | -0.001 | 9.196 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | TRP | 0 | -0.071 | -0.059 | 9.813 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | TRP | 0 | -0.044 | -0.039 | 12.192 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | GLN | 0 | 0.054 | 0.044 | 10.662 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | ASN | 0 | -0.028 | -0.028 | 13.416 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | PHE | 0 | -0.009 | -0.002 | 16.276 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | MET | 0 | -0.068 | -0.018 | 11.161 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | GLY | 0 | 0.074 | 0.035 | 13.838 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | ALA | 0 | 0.003 | 0.012 | 14.750 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | GLY | 0 | 0.016 | 0.015 | 17.319 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | LEU | 0 | -0.031 | 0.002 | 16.559 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | ALA | 0 | -0.023 | -0.026 | 19.787 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | LEU | 0 | -0.022 | -0.015 | 15.552 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ASP | -1 | -0.829 | -0.923 | 16.251 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | THR | 0 | 0.005 | -0.014 | 12.327 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ASP | -1 | -0.909 | -0.951 | 15.131 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ARG | 1 | 0.835 | 0.936 | 17.725 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | TYR | 0 | -0.032 | -0.025 | 17.321 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | PHE | 0 | 0.008 | 0.013 | 11.517 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | PHE | 0 | 0.020 | -0.001 | 12.398 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ILE | 0 | 0.020 | 0.011 | 11.561 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | SER | 0 | 0.004 | -0.003 | 8.795 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | SER | 0 | 0.043 | 0.011 | 9.697 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | ASN | 0 | -0.042 | -0.034 | 10.170 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | VAL | 0 | 0.004 | 0.012 | 11.950 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | LEU | 0 | 0.049 | 0.020 | 15.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | GLY | 0 | -0.009 | -0.020 | 18.027 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | GLY | 0 | -0.032 | -0.011 | 15.002 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | CYS | 0 | -0.044 | -0.012 | 14.258 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | LYS | 1 | 0.893 | 0.944 | 8.412 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | GLY | 0 | 0.044 | 0.020 | 8.845 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | THR | 0 | -0.048 | -0.022 | 10.584 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | THR | 0 | -0.025 | 0.008 | 13.341 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | GLY | 0 | 0.073 | 0.031 | 16.782 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | PRO | 0 | -0.020 | -0.008 | 18.612 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | SER | 0 | 0.020 | 0.021 | 16.696 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | SER | 0 | -0.023 | -0.008 | 17.016 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ILE | 0 | 0.000 | 0.004 | 18.505 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ASN | 0 | 0.029 | 0.019 | 20.731 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | PRO | 0 | 0.029 | 0.004 | 22.100 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | GLN | 0 | -0.052 | -0.025 | 24.327 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | THR | 0 | -0.060 | -0.038 | 26.693 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | GLY | 0 | 0.003 | 0.014 | 24.342 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LYS | 1 | 0.942 | 0.975 | 24.350 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | PRO | 0 | 0.011 | 0.001 | 21.334 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | TYR | 0 | -0.023 | -0.008 | 20.993 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | GLY | 0 | 0.030 | 0.031 | 23.794 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | SER | 0 | -0.094 | -0.080 | 25.545 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | GLN | 0 | -0.042 | -0.031 | 27.834 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | PHE | 0 | -0.019 | -0.009 | 21.036 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | PRO | 0 | 0.008 | 0.014 | 24.983 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ASN | 0 | -0.028 | -0.020 | 25.948 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ILE | 0 | 0.009 | 0.015 | 21.506 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | VAL | 0 | 0.029 | 0.009 | 25.776 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | VAL | 0 | 0.036 | 0.010 | 23.147 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLN | 0 | 0.061 | 0.023 | 23.919 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ASP | -1 | -0.798 | -0.900 | 24.364 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ILE | 0 | -0.030 | -0.005 | 18.647 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | VAL | 0 | 0.028 | 0.013 | 19.976 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | LYS | 1 | 0.817 | 0.905 | 21.720 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | VAL | 0 | -0.015 | -0.009 | 17.204 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLN | 0 | -0.009 | -0.002 | 16.453 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | LYS | 1 | 0.849 | 0.921 | 18.362 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | ALA | 0 | 0.024 | 0.021 | 20.260 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | LEU | 0 | -0.026 | -0.009 | 12.786 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | LEU | 0 | 0.000 | -0.011 | 15.828 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | GLU | -1 | -0.870 | -0.915 | 17.906 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | HIS | 0 | -0.022 | -0.009 | 13.451 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | LEU | 0 | -0.066 | -0.033 | 11.960 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | GLY | 0 | -0.022 | 0.007 | 15.903 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | ILE | 0 | -0.055 | -0.026 | 16.232 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | SER | 0 | -0.016 | -0.027 | 19.574 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | HIS | 0 | -0.043 | -0.025 | 22.434 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | LEU | 0 | -0.038 | -0.017 | 18.751 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | LYS | 1 | 0.852 | 0.935 | 21.634 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ALA | 0 | -0.030 | -0.032 | 21.655 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | ILE | 0 | 0.027 | 0.026 | 19.863 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | ILE | 0 | -0.014 | -0.007 | 18.062 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | GLY | 0 | 0.044 | 0.023 | 18.594 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | GLY | 0 | 0.033 | 0.019 | 19.556 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | SER | 0 | -0.052 | -0.045 | 20.652 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | PHE | 0 | 0.009 | -0.016 | 19.311 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | GLY | 0 | 0.033 | 0.021 | 19.306 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | GLY | 0 | 0.005 | 0.009 | 20.004 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | MET | 0 | -0.018 | -0.006 | 23.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | GLN | 0 | 0.004 | 0.000 | 18.166 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ALA | 0 | 0.027 | 0.021 | 22.027 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | ASN | 0 | 0.017 | 0.008 | 23.320 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | GLN | 0 | -0.006 | 0.002 | 25.222 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | TRP | 0 | 0.003 | -0.015 | 19.983 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ALA | 0 | 0.006 | 0.007 | 25.373 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | ILE | 0 | -0.043 | -0.005 | 28.274 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | ASP | -1 | -0.767 | -0.861 | 27.509 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | TYR | 0 | -0.060 | -0.042 | 24.736 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | PRO | 0 | -0.003 | 0.013 | 28.350 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ASP | -1 | -0.911 | -0.964 | 30.626 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | PHE | 0 | -0.033 | -0.018 | 21.528 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | MET | 0 | -0.018 | -0.003 | 24.450 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | ASP | -1 | -0.809 | -0.863 | 25.981 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | ASN | 0 | -0.033 | -0.022 | 25.707 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ILE | 0 | 0.013 | 0.004 | 24.944 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | VAL | 0 | -0.026 | -0.012 | 23.146 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | ASN | 0 | 0.019 | 0.027 | 23.401 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | LEU | 0 | 0.009 | -0.010 | 21.630 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | CYS | 0 | -0.007 | -0.004 | 24.483 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | SER | 0 | -0.026 | -0.029 | 25.405 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | SER | 0 | -0.014 | -0.023 | 27.505 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | ILE | 0 | -0.008 | -0.019 | 29.387 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | TYR | 0 | -0.006 | -0.021 | 31.273 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | PHE | 0 | 0.017 | 0.033 | 28.235 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | SER | 0 | 0.054 | 0.026 | 31.937 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | ALA | 0 | 0.031 | 0.000 | 34.587 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | GLU | -1 | -0.820 | -0.895 | 36.021 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | ALA | 0 | 0.027 | 0.021 | 30.970 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | ILE | 0 | 0.024 | 0.007 | 31.690 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | GLY | 0 | -0.013 | -0.002 | 33.169 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | PHE | 0 | 0.019 | 0.000 | 30.845 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | ASN | 0 | 0.012 | -0.013 | 27.458 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | HIS | 0 | -0.047 | -0.017 | 30.107 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | VAL | 0 | 0.012 | 0.007 | 32.942 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | MET | 0 | -0.038 | 0.005 | 26.883 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | ARG | 1 | 0.837 | 0.894 | 28.222 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | GLN | 0 | -0.027 | -0.011 | 29.812 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | ALA | 0 | 0.005 | 0.013 | 30.185 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | VAL | 0 | -0.017 | -0.006 | 26.046 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | ILE | 0 | -0.026 | -0.020 | 29.061 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | ASN | 0 | -0.075 | -0.049 | 31.461 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | ASP | -1 | -0.754 | -0.850 | 29.629 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | PRO | 0 | -0.015 | -0.015 | 32.173 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | ASN | 0 | -0.072 | -0.047 | 29.494 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | PHE | 0 | 0.012 | 0.015 | 27.280 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | ASN | 0 | -0.011 | -0.022 | 29.583 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | GLY | 0 | 0.000 | 0.000 | 31.566 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | GLY | 0 | 0.018 | 0.011 | 27.718 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | ASP | -1 | -0.828 | -0.870 | 26.656 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | TYR | 0 | -0.013 | -0.027 | 21.868 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | TYR | 0 | -0.069 | -0.063 | 20.646 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | GLU | -1 | -0.941 | -0.966 | 24.134 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | GLY | 0 | -0.035 | -0.014 | 26.782 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | THR | 0 | -0.042 | -0.017 | 26.356 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | PRO | 0 | 0.061 | 0.040 | 23.184 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | PRO | 0 | -0.019 | 0.003 | 24.810 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | ASP | -1 | -0.857 | -0.950 | 23.654 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | GLN | 0 | -0.033 | -0.012 | 25.858 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | GLY | 0 | 0.029 | 0.006 | 28.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | LEU | 0 | -0.019 | -0.004 | 20.763 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | SER | 0 | -0.032 | -0.029 | 24.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | ILE | 0 | -0.004 | -0.005 | 25.559 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | ALA | 0 | 0.002 | 0.002 | 25.994 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | ARG | 1 | 0.936 | 0.969 | 19.766 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | MET | 0 | -0.023 | -0.004 | 24.577 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | LEU | 0 | -0.009 | 0.000 | 27.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | GLY | 0 | 0.080 | 0.025 | 25.463 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | MET | 0 | -0.045 | -0.011 | 23.272 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | LEU | 0 | -0.042 | -0.011 | 25.836 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | THR | 0 | -0.091 | -0.049 | 27.525 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | TYR | 0 | -0.006 | -0.008 | 22.274 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | ARG | 1 | 0.836 | 0.915 | 21.890 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | THR | 0 | -0.013 | -0.024 | 28.257 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | ASP | -1 | -0.874 | -0.945 | 32.019 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | LEU | 0 | -0.002 | 0.004 | 34.897 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | GLN | 0 | 0.018 | 0.006 | 28.189 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | LEU | 0 | 0.008 | 0.005 | 29.612 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | ALA | 0 | -0.034 | -0.022 | 32.628 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 227 | LYS | 1 | 0.773 | 0.866 | 33.337 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 228 | ALA | 0 | -0.045 | -0.002 | 30.215 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 229 | PHE | 0 | -0.008 | -0.016 | 28.333 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 230 | GLY | 0 | 0.046 | 0.036 | 34.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 231 | ARG | 1 | 0.889 | 0.932 | 37.210 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 232 | ALA | 0 | 0.029 | 0.029 | 36.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 233 | THR | 0 | -0.008 | -0.006 | 37.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 234 | LYS | 1 | 0.869 | 0.942 | 33.664 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | SER | 0 | -0.061 | -0.051 | 37.065 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 236 | ASP | -1 | -0.930 | -0.950 | 37.522 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 237 | GLY | 0 | 0.005 | 0.013 | 37.798 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 238 | SER | 0 | -0.052 | -0.032 | 37.823 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 239 | PHE | 0 | 0.009 | -0.017 | 39.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 240 | TRP | 0 | -0.034 | -0.016 | 39.941 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 241 | GLY | 0 | 0.023 | 0.025 | 36.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 242 | ASP | -1 | -0.847 | -0.905 | 32.334 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 243 | TYR | 0 | -0.024 | 0.002 | 35.291 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 244 | PHE | 0 | -0.015 | -0.024 | 36.775 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 245 | GLN | 0 | 0.034 | 0.000 | 32.499 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 246 | VAL | 0 | 0.007 | 0.003 | 31.569 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 247 | GLU | -1 | -0.785 | -0.888 | 31.023 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 248 | SER | 0 | 0.027 | 0.008 | 30.912 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 249 | TYR | 0 | -0.028 | -0.008 | 23.445 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 250 | LEU | 0 | -0.004 | -0.003 | 26.368 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 251 | SER | 0 | 0.046 | -0.005 | 26.571 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 252 | TYR | 0 | -0.073 | -0.027 | 21.557 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 253 | GLN | 0 | -0.010 | -0.017 | 20.941 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 254 | GLY | 0 | 0.014 | 0.012 | 21.713 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 255 | LYS | 1 | 0.977 | 0.976 | 22.780 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 256 | LYS | 1 | 0.828 | 0.908 | 16.578 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 257 | PHE | 0 | -0.054 | -0.034 | 17.585 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 258 | LEU | 0 | 0.017 | 0.010 | 17.847 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 259 | GLU | -1 | -0.859 | -0.905 | 15.856 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 260 | ARG | 1 | 0.816 | 0.889 | 12.788 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 261 | PHE | 0 | 0.018 | -0.004 | 13.934 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 262 | ASP | -1 | -0.683 | -0.790 | 16.573 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 263 | ALA | 0 | 0.033 | 0.010 | 18.934 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 264 | ASN | 0 | 0.013 | -0.026 | 22.369 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 265 | SER | 0 | 0.030 | -0.017 | 18.209 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 266 | TYR | 0 | -0.059 | -0.027 | 20.268 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 267 | LEU | 0 | -0.022 | -0.009 | 21.736 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 268 | HIS | 0 | 0.013 | 0.002 | 22.576 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 269 | LEU | 0 | 0.002 | 0.003 | 17.695 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 270 | LEU | 0 | -0.022 | -0.006 | 22.359 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 271 | ARG | 1 | 0.878 | 0.922 | 25.255 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 272 | ALA | 0 | 0.001 | 0.009 | 23.704 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 273 | LEU | 0 | -0.027 | -0.011 | 23.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 274 | ASP | -1 | -0.792 | -0.870 | 26.049 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 275 | MET | 0 | -0.069 | -0.025 | 29.334 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 276 | TYR | 0 | -0.014 | -0.014 | 27.506 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 277 | ASP | -1 | -0.751 | -0.854 | 29.498 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 278 | PRO | 0 | -0.041 | -0.013 | 31.248 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 279 | SER | 0 | -0.083 | -0.062 | 32.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 280 | LEU | 0 | 0.009 | 0.012 | 30.912 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 281 | GLY | 0 | -0.044 | -0.029 | 33.284 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 282 | TYR | 0 | -0.097 | -0.069 | 31.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 283 | GLU | -1 | -0.932 | -0.954 | 37.581 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 284 | ASN | 0 | -0.025 | -0.029 | 39.994 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 285 | VAL | 0 | 0.064 | 0.020 | 35.977 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 286 | LYS | 1 | 0.899 | 0.958 | 37.649 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 287 | GLU | -1 | -0.840 | -0.908 | 39.539 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 288 | ALA | 0 | 0.021 | 0.012 | 34.381 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 289 | LEU | 0 | 0.012 | -0.014 | 33.543 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 290 | SER | 0 | -0.041 | -0.034 | 35.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 291 | ARG | 1 | 0.828 | 0.922 | 32.201 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 292 | ILE | 0 | -0.031 | 0.002 | 31.449 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 293 | LYS | 1 | 0.811 | 0.893 | 32.714 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 294 | ALA | 0 | 0.021 | 0.035 | 29.094 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 295 | ARG | 1 | 0.845 | 0.951 | 30.618 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 296 | TYR | 0 | -0.023 | -0.036 | 29.299 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 297 | THR | 0 | -0.014 | -0.022 | 27.765 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 298 | LEU | 0 | -0.036 | -0.011 | 28.273 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 299 | VAL | 0 | -0.013 | -0.006 | 27.584 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 300 | SER | 0 | 0.002 | 0.002 | 29.025 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 301 | VAL | 0 | 0.073 | 0.031 | 27.945 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 302 | THR | 0 | -0.037 | -0.035 | 31.081 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 303 | THR | 0 | -0.007 | -0.031 | 32.256 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 304 | ASP | -1 | -0.786 | -0.870 | 28.489 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 305 | GLN | 0 | 0.006 | -0.012 | 30.736 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 306 | LEU | 0 | -0.044 | -0.015 | 26.498 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 307 | PHE | 0 | -0.033 | -0.025 | 26.123 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 308 | LYS | 1 | 0.845 | 0.920 | 30.672 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 309 | PRO | 0 | 0.099 | 0.038 | 34.005 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 310 | ILE | 0 | -0.029 | -0.009 | 35.970 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 311 | ASP | -1 | -0.800 | -0.904 | 33.632 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 312 | LEU | 0 | 0.033 | 0.025 | 30.274 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 313 | TYR | 0 | -0.052 | -0.060 | 34.111 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 314 | LYS | 1 | 0.833 | 0.915 | 37.094 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 315 | SER | 0 | -0.008 | -0.014 | 33.266 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 316 | LYS | 1 | 0.862 | 0.921 | 35.357 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 317 | GLN | 0 | -0.023 | -0.010 | 36.615 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 318 | LEU | 0 | -0.014 | -0.009 | 37.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 319 | LEU | 0 | 0.028 | 0.014 | 32.467 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 320 | GLU | -1 | -0.812 | -0.883 | 36.802 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 321 | GLN | 0 | -0.059 | -0.027 | 39.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 322 | SER | 0 | -0.034 | -0.020 | 38.385 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 323 | GLY | 0 | -0.043 | -0.009 | 39.681 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 324 | VAL | 0 | -0.004 | 0.004 | 33.680 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 325 | ASP | -1 | -0.798 | -0.885 | 34.797 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 326 | LEU | 0 | -0.052 | -0.018 | 33.029 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 327 | HIS | 0 | -0.073 | -0.047 | 32.648 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 328 | PHE | 0 | -0.007 | -0.003 | 32.493 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 329 | TYR | 0 | -0.023 | -0.022 | 31.461 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 330 | GLU | -1 | -0.828 | -0.907 | 32.680 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 331 | PHE | 0 | 0.009 | 0.007 | 28.017 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 332 | PRO | 0 | -0.007 | 0.026 | 32.734 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 333 | SER | 0 | 0.042 | -0.024 | 28.791 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 334 | ASP | -1 | -0.766 | -0.854 | 30.658 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 335 | TYR | 0 | 0.031 | 0.008 | 25.436 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 336 | GLY | 0 | 0.000 | 0.012 | 26.880 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 337 | HIS | 0 | -0.017 | 0.001 | 24.448 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 338 | ASP | -1 | -0.754 | -0.869 | 21.794 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 339 | ALA | 0 | -0.051 | -0.019 | 22.759 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 340 | PHE | 0 | 0.019 | 0.012 | 18.928 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 341 | LEU | 0 | -0.027 | -0.005 | 16.910 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 342 | VAL | 0 | -0.044 | -0.022 | 19.362 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 343 | ASP | -1 | -0.839 | -0.879 | 22.102 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 344 | TYR | 0 | 0.006 | -0.027 | 20.557 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 345 | ASP | -1 | -0.898 | -0.944 | 23.883 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 346 | GLN | 0 | -0.127 | -0.084 | 27.464 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 347 | PHE | 0 | -0.020 | -0.022 | 23.890 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 348 | GLU | -1 | -0.808 | -0.844 | 23.828 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 349 | LYS | 1 | 0.805 | 0.877 | 24.898 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 350 | ARG | 1 | 0.879 | 0.944 | 27.066 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 351 | ILE | 0 | 0.038 | 0.026 | 20.599 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 352 | ARG | 1 | 0.830 | 0.898 | 22.563 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 353 | ASP | -1 | -0.804 | -0.894 | 24.684 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 354 | GLY | 0 | -0.006 | -0.006 | 26.070 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 355 | LEU | 0 | -0.010 | -0.015 | 20.059 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 356 | ALA | 0 | -0.018 | -0.005 | 23.976 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 357 | GLY | 0 | -0.002 | 0.013 | 26.479 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 358 | ASN | 0 | -0.074 | -0.033 | 29.348 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |