![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6YR9Z
Calculation Name: 2G04-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2G04
Chain ID: A
UniProt ID: O53867
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 356 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4828564.817872 |
---|---|
FMO2-HF: Nuclear repulsion | 4694851.421694 |
FMO2-HF: Total energy | -133713.396178 |
FMO2-MP2: Total energy | -134099.133817 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036132/ligand_interaction/ligand_F036132.png)
Ligand Interaction
![ligand interaction](./Kdata/F036132/ligand_interaction/ligand_interaction_F036132.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:4:GLY)
Summations of interaction energy for
fragment #1(A:4:GLY)
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. |
-2.411 | -1.03 | -0.011 | -0.811 | -0.561 | 0.001 |
Interaction energy analysis for fragmet #1(A:4:GLY)
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 | 6 | PRO | 0 | -0.063 | -0.031 | 3.804 | -1.216 | -0.206 | -0.013 | -0.637 | -0.361 | 0.001 |
4 | A | 7 | LEU | 0 | 0.011 | 0.002 | 6.564 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | ALA | 0 | -0.015 | 0.001 | 3.674 | 0.007 | 0.255 | 0.003 | -0.103 | -0.148 | 0.000 |
6 | A | 9 | GLY | 0 | -0.029 | -0.013 | 5.712 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | VAL | 0 | -0.025 | -0.003 | 8.572 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | LYS | 1 | 0.876 | 0.988 | 11.004 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | VAL | 0 | 0.033 | 0.011 | 12.581 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | ILE | 0 | 0.035 | 0.027 | 15.216 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | GLU | -1 | -0.761 | -0.868 | 17.531 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | LEU | 0 | 0.051 | 0.022 | 19.810 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | GLY | 0 | 0.000 | -0.015 | 23.598 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | GLY | 0 | -0.063 | -0.071 | 23.838 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | ILE | 0 | 0.018 | -0.014 | 25.087 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | GLY | 0 | 0.052 | 0.033 | 25.341 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | PRO | 0 | 0.053 | 0.015 | 23.326 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | GLY | 0 | 0.028 | 0.007 | 21.754 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | PRO | 0 | 0.033 | -0.005 | 19.707 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | HIS | 0 | 0.035 | 0.063 | 18.452 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ALA | 0 | 0.053 | 0.025 | 17.528 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | GLY | 0 | 0.035 | 0.009 | 15.774 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | MET | 0 | -0.077 | -0.027 | 13.930 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | VAL | 0 | 0.017 | 0.029 | 12.549 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | LEU | 0 | 0.035 | 0.000 | 11.264 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | ALA | 0 | -0.010 | 0.001 | 9.451 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | ASP | -1 | -0.894 | -0.939 | 7.996 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | LEU | 0 | -0.053 | -0.050 | 7.335 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | GLY | 0 | -0.006 | -0.007 | 4.821 | -0.656 | -0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | ALA | 0 | -0.030 | 0.016 | 5.433 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | ASP | -1 | -0.919 | -0.967 | 8.493 | -0.764 | -0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | VAL | 0 | -0.004 | -0.006 | 9.994 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | VAL | 0 | -0.017 | -0.016 | 13.027 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | ARG | 1 | 0.839 | 0.961 | 16.114 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | VAL | 0 | 0.037 | 0.025 | 19.323 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ARG | 1 | 0.853 | 0.924 | 22.593 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | ARG | 1 | 0.935 | 0.973 | 25.725 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | PRO | 0 | 0.110 | 0.052 | 28.297 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | GLY | 0 | -0.031 | -0.010 | 29.441 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | GLY | 0 | -0.046 | -0.023 | 29.008 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | LEU | 0 | -0.008 | -0.004 | 30.091 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | THR | 0 | -0.025 | -0.012 | 26.137 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | MET | 0 | -0.027 | 0.020 | 28.845 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | PRO | 0 | 0.018 | -0.006 | 25.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | SER | 0 | 0.027 | -0.006 | 25.698 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | GLU | -1 | -0.772 | -0.910 | 21.826 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | ASP | -1 | -0.879 | -0.917 | 20.680 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | ARG | 1 | 0.791 | 0.867 | 21.450 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ASP | -1 | -0.844 | -0.907 | 21.438 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | LEU | 0 | -0.003 | -0.015 | 17.437 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | LEU | 0 | -0.005 | 0.007 | 16.966 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | HIS | 0 | -0.001 | -0.031 | 17.060 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ARG | 1 | 0.750 | 0.861 | 12.666 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | GLY | 0 | -0.076 | -0.039 | 10.721 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | LYS | 1 | 0.777 | 0.911 | 10.871 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | ARG | 1 | 0.930 | 0.960 | 11.635 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | ILE | 0 | 0.007 | 0.004 | 15.867 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | VAL | 0 | 0.045 | 0.025 | 19.208 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | ASP | -1 | -0.915 | -0.962 | 21.833 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | LEU | 0 | 0.012 | -0.021 | 24.618 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | ASP | -1 | -0.844 | -0.915 | 27.206 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | VAL | 0 | 0.076 | 0.046 | 28.067 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | LYS | 1 | 0.847 | 0.908 | 31.111 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | THR | 0 | -0.089 | -0.048 | 33.845 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | GLN | 0 | -0.020 | -0.009 | 35.115 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | PRO | 0 | -0.029 | 0.001 | 31.619 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | GLN | 0 | 0.046 | 0.020 | 30.864 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | ALA | 0 | 0.070 | 0.041 | 29.155 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | MET | 0 | -0.003 | 0.003 | 24.122 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | LEU | 0 | 0.002 | 0.015 | 24.956 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | GLU | -1 | -0.893 | -0.956 | 25.919 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | LEU | 0 | -0.059 | -0.039 | 19.219 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | ALA | 0 | 0.045 | 0.006 | 20.918 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ALA | 0 | -0.001 | 0.003 | 21.176 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | LYS | 1 | 0.871 | 0.945 | 19.143 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | ALA | 0 | -0.043 | -0.042 | 16.919 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | ASP | -1 | -0.768 | -0.877 | 14.128 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | VAL | 0 | 0.002 | -0.013 | 15.416 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | LEU | 0 | 0.003 | 0.009 | 18.112 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | LEU | 0 | -0.006 | -0.014 | 18.579 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | ASP | -1 | -0.729 | -0.857 | 21.199 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | CYS | 0 | -0.109 | -0.009 | 23.518 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | PHE | 0 | -0.065 | -0.030 | 26.151 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | ARG | 1 | 0.959 | 0.976 | 29.647 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | PRO | 0 | 0.125 | 0.080 | 32.415 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | GLY | 0 | 0.019 | 0.011 | 33.570 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | THR | 0 | -0.115 | -0.093 | 32.599 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | CYS | 0 | -0.045 | -0.008 | 28.061 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | GLU | -1 | -0.700 | -0.851 | 31.059 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | ARG | 1 | 0.836 | 0.941 | 33.327 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | LEU | 0 | -0.072 | -0.038 | 31.187 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLY | 0 | 0.028 | 0.008 | 32.529 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | ILE | 0 | -0.048 | -0.016 | 26.759 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | GLY | 0 | 0.153 | 0.058 | 29.001 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | PRO | 0 | -0.047 | -0.022 | 28.487 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ASP | -1 | -0.879 | -0.933 | 29.568 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | ASP | -1 | -0.887 | -0.948 | 30.854 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | CYS | 0 | -0.082 | -0.064 | 25.771 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | ALA | 0 | 0.031 | 0.031 | 27.100 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | SER | 0 | -0.057 | -0.025 | 28.555 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | VAL | 0 | -0.065 | -0.019 | 25.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | ASN | 0 | 0.007 | 0.004 | 20.760 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | PRO | 0 | 0.050 | 0.049 | 25.041 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | ARG | 1 | 0.919 | 0.957 | 17.555 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | LEU | 0 | -0.028 | -0.002 | 20.418 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | ILE | 0 | -0.037 | 0.002 | 18.503 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | PHE | 0 | 0.016 | -0.015 | 21.168 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ALA | 0 | 0.031 | 0.022 | 21.303 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | ARG | 1 | 0.765 | 0.856 | 23.235 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | ILE | 0 | 0.014 | 0.020 | 22.543 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | THR | 0 | -0.078 | -0.018 | 26.307 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | GLY | 0 | 0.015 | -0.004 | 29.917 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | TRP | 0 | 0.013 | -0.029 | 32.212 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | GLY | 0 | 0.071 | 0.038 | 31.986 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | GLN | 0 | -0.042 | -0.026 | 30.248 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ASP | -1 | -0.861 | -0.919 | 34.206 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | GLY | 0 | 0.018 | 0.002 | 37.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | PRO | 0 | -0.042 | -0.031 | 40.297 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | LEU | 0 | 0.007 | -0.021 | 39.697 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | ALA | 0 | 0.043 | 0.052 | 37.021 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | SER | 0 | -0.036 | -0.017 | 36.894 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | THR | 0 | -0.045 | -0.022 | 38.981 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | ALA | 0 | -0.058 | -0.030 | 36.971 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | GLY | 0 | 0.031 | 0.009 | 35.941 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | HIS | 0 | -0.003 | 0.021 | 32.949 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | ASP | -1 | -0.740 | -0.871 | 30.898 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | ILE | 0 | 0.041 | 0.014 | 32.946 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ASN | 0 | -0.012 | -0.011 | 36.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | TYR | 0 | 0.029 | 0.020 | 31.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | LEU | 0 | 0.026 | 0.007 | 32.854 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | SER | 0 | -0.090 | -0.071 | 36.347 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | GLN | 0 | -0.059 | -0.033 | 38.774 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | THR | 0 | 0.008 | 0.012 | 35.097 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | GLY | 0 | 0.006 | 0.016 | 38.489 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | ALA | 0 | 0.000 | -0.002 | 36.020 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | LEU | 0 | 0.005 | 0.002 | 38.024 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | ALA | 0 | -0.022 | -0.015 | 39.160 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | ALA | 0 | 0.024 | 0.022 | 40.003 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | PHE | 0 | -0.021 | -0.015 | 34.723 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | GLY | 0 | -0.013 | -0.020 | 40.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | TYR | 0 | -0.043 | -0.016 | 42.099 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | ALA | 0 | -0.003 | -0.008 | 45.569 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | ASP | -1 | -0.918 | -0.950 | 48.565 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | ARG | 1 | 0.891 | 0.944 | 46.322 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | PRO | 0 | 0.010 | -0.004 | 45.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | PRO | 0 | 0.019 | 0.019 | 41.838 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | MET | 0 | -0.015 | -0.008 | 38.859 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | PRO | 0 | -0.018 | 0.004 | 35.286 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | PRO | 0 | 0.057 | 0.030 | 32.050 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | LEU | 0 | -0.058 | -0.035 | 29.440 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | ASN | 0 | -0.038 | -0.033 | 27.261 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | LEU | 0 | 0.012 | -0.006 | 25.589 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | VAL | 0 | 0.012 | 0.018 | 27.066 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | ALA | 0 | 0.023 | 0.002 | 28.576 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ASP | -1 | -0.783 | -0.900 | 26.751 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | PHE | 0 | -0.064 | -0.037 | 22.739 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | GLY | 0 | 0.012 | 0.000 | 23.633 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | GLY | 0 | 0.009 | 0.011 | 25.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | GLY | 0 | 0.054 | 0.014 | 25.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | SER | 0 | -0.090 | -0.089 | 20.048 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | MET | 0 | 0.019 | -0.011 | 18.396 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | LEU | 0 | 0.001 | 0.034 | 21.091 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | VAL | 0 | 0.033 | 0.006 | 20.243 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | LEU | 0 | -0.051 | -0.003 | 15.536 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | LEU | 0 | -0.030 | -0.011 | 17.912 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | GLY | 0 | 0.034 | -0.003 | 19.966 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | ILE | 0 | 0.019 | 0.012 | 16.179 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | VAL | 0 | 0.015 | -0.001 | 14.200 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | VAL | 0 | -0.030 | -0.004 | 16.515 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | ALA | 0 | 0.016 | -0.003 | 19.646 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | LEU | 0 | -0.063 | -0.037 | 13.372 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | TYR | 0 | -0.014 | -0.007 | 16.565 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | GLU | -1 | -0.865 | -0.919 | 17.891 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | ARG | 1 | 0.895 | 0.947 | 15.377 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | GLU | -1 | -1.106 | -1.045 | 14.898 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | ARG | 1 | 0.857 | 0.933 | 18.259 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | SER | 0 | -0.023 | -0.020 | 21.467 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | GLY | 0 | -0.032 | -0.020 | 21.592 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | VAL | 0 | -0.076 | -0.041 | 22.644 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | GLY | 0 | -0.005 | 0.006 | 22.549 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | GLN | 0 | 0.012 | -0.009 | 23.131 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | VAL | 0 | 0.001 | -0.002 | 24.725 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | VAL | 0 | -0.049 | -0.017 | 22.620 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | ASP | -1 | -0.852 | -0.942 | 25.756 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | ALA | 0 | -0.016 | -0.001 | 25.020 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | ALA | 0 | 0.088 | 0.042 | 27.145 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | MET | 0 | -0.051 | -0.007 | 28.000 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | VAL | 0 | -0.021 | -0.008 | 30.189 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | ASP | -1 | -0.862 | -0.935 | 30.797 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | GLY | 0 | -0.029 | -0.014 | 28.544 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | VAL | 0 | 0.015 | -0.012 | 29.385 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | SER | 0 | -0.013 | -0.010 | 31.649 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | VAL | 0 | -0.055 | -0.019 | 29.352 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | LEU | 0 | -0.065 | -0.027 | 26.909 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | ALA | 0 | -0.007 | 0.003 | 30.851 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | GLN | 0 | 0.075 | 0.039 | 33.414 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | MET | 0 | -0.005 | 0.008 | 34.405 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | MET | 0 | 0.041 | 0.012 | 36.348 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | TRP | 0 | 0.042 | 0.031 | 37.116 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | THR | 0 | -0.057 | -0.031 | 38.138 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | MET | 0 | -0.005 | -0.006 | 39.624 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | LYS | 1 | 0.927 | 0.961 | 42.546 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | GLY | 0 | -0.048 | -0.024 | 43.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | ILE | 0 | -0.039 | -0.017 | 42.899 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | GLY | 0 | -0.004 | 0.012 | 46.640 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | SER | 0 | -0.036 | -0.025 | 44.663 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | LEU | 0 | -0.051 | -0.015 | 42.432 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | ARG | 1 | 0.907 | 0.948 | 46.446 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | ASP | -1 | -0.918 | -0.962 | 48.039 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | GLN | 0 | -0.033 | 0.008 | 48.936 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | ARG | 1 | 0.884 | 0.937 | 43.827 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | GLU | -1 | -0.822 | -0.896 | 45.015 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | SER | 0 | -0.102 | -0.057 | 45.954 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | PHE | 0 | -0.033 | -0.017 | 39.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | LEU | 0 | 0.033 | 0.010 | 40.472 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | LEU | 0 | -0.041 | -0.036 | 36.009 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | ASP | -1 | -0.766 | -0.891 | 38.640 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | GLY | 0 | 0.021 | 0.011 | 41.143 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | GLY | 0 | 0.005 | 0.008 | 43.062 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | ALA | 0 | -0.003 | 0.003 | 43.571 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | PRO | 0 | 0.002 | 0.014 | 43.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | PHE | 0 | 0.025 | 0.006 | 42.534 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | TYR | 0 | -0.041 | -0.014 | 34.939 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | ARG | 1 | 0.931 | 0.981 | 39.932 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | CYS | 0 | -0.041 | -0.012 | 37.738 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | TYR | 0 | 0.007 | -0.007 | 40.739 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | GLU | -1 | -0.932 | -0.979 | 42.416 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | THR | 0 | -0.071 | -0.046 | 42.020 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | SER | 0 | 0.005 | -0.027 | 44.810 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | ASP | -1 | -0.862 | -0.927 | 42.564 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | GLY | 0 | -0.014 | -0.015 | 43.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | LYS | 1 | 0.884 | 0.964 | 38.007 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | TYR | 0 | 0.033 | 0.018 | 38.440 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | MET | 0 | -0.032 | 0.009 | 38.078 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | ALA | 0 | 0.005 | -0.017 | 35.210 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | VAL | 0 | -0.038 | -0.022 | 37.151 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | GLY | 0 | 0.039 | 0.008 | 36.907 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | ALA | 0 | -0.015 | 0.011 | 37.905 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | ILE | 0 | 0.006 | -0.003 | 37.469 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | GLU | -1 | -0.858 | -0.929 | 37.586 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | PRO | 0 | 0.033 | 0.018 | 41.097 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | GLN | 0 | -0.011 | -0.014 | 39.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | PHE | 0 | 0.032 | 0.001 | 36.177 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | PHE | 0 | 0.013 | 0.003 | 41.050 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | ALA | 0 | 0.002 | 0.005 | 44.032 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 249 | ALA | 0 | -0.008 | 0.018 | 41.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 250 | LEU | 0 | -0.020 | -0.010 | 42.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 251 | LEU | 0 | 0.052 | 0.004 | 43.701 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 252 | SER | 0 | -0.035 | 0.000 | 45.648 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 253 | GLY | 0 | 0.025 | 0.027 | 44.384 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 254 | LEU | 0 | -0.030 | -0.013 | 45.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 255 | GLY | 0 | -0.085 | -0.057 | 47.185 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 256 | LEU | 0 | -0.065 | -0.031 | 49.819 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 257 | SER | 0 | -0.003 | 0.009 | 51.417 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 258 | ALA | 0 | 0.012 | -0.009 | 52.258 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 259 | ALA | 0 | -0.057 | -0.038 | 53.277 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 260 | ASP | -1 | -0.896 | -0.942 | 54.943 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 261 | VAL | 0 | -0.036 | -0.015 | 50.795 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 262 | PRO | 0 | 0.017 | 0.016 | 53.458 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 263 | THR | 0 | 0.037 | 0.010 | 51.935 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 264 | GLN | 0 | 0.002 | -0.001 | 44.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 265 | LEU | 0 | 0.010 | 0.006 | 49.337 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 266 | ASP | -1 | -0.879 | -0.933 | 51.549 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 267 | VAL | 0 | 0.023 | 0.005 | 50.168 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 268 | ALA | 0 | -0.041 | -0.016 | 52.530 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 269 | GLY | 0 | 0.020 | 0.016 | 55.211 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 270 | TYR | 0 | -0.041 | -0.050 | 48.121 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 271 | PRO | 0 | -0.021 | -0.014 | 51.836 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 272 | GLN | 0 | 0.049 | 0.032 | 53.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 273 | MET | 0 | -0.010 | 0.000 | 49.069 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 274 | TYR | 0 | -0.045 | -0.019 | 46.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 275 | ASP | -1 | -0.866 | -0.924 | 50.042 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 276 | ILE | 0 | -0.028 | -0.009 | 51.364 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 277 | PHE | 0 | -0.039 | -0.036 | 46.291 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 278 | ALA | 0 | -0.005 | -0.014 | 47.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 279 | GLU | -1 | -0.954 | -0.967 | 48.995 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 280 | ARG | 1 | 0.908 | 0.961 | 48.909 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 281 | PHE | 0 | 0.033 | 0.000 | 42.308 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 282 | ALA | 0 | 0.043 | 0.056 | 46.198 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 283 | SER | 0 | -0.091 | -0.042 | 48.319 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 284 | ARG | 1 | 0.963 | 0.977 | 46.267 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 285 | THR | 0 | 0.008 | 0.034 | 43.431 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 286 | ARG | 1 | 0.851 | 0.918 | 35.330 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 287 | ASP | -1 | -0.907 | -0.937 | 38.935 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 288 | GLU | -1 | -0.878 | -0.943 | 40.018 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 289 | TRP | 0 | 0.000 | -0.026 | 41.346 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 290 | THR | 0 | -0.050 | -0.048 | 35.312 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 291 | ARG | 1 | 0.839 | 0.911 | 37.739 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 292 | VAL | 0 | -0.039 | -0.008 | 39.664 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 293 | PHE | 0 | 0.008 | 0.004 | 38.946 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 294 | ALA | 0 | 0.005 | 0.025 | 36.079 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 295 | GLY | 0 | -0.063 | -0.031 | 34.251 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 296 | THR | 0 | -0.031 | -0.013 | 35.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 297 | ASP | -1 | -0.899 | -0.950 | 35.296 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 298 | ALA | 0 | -0.018 | -0.040 | 37.140 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 299 | CYS | 0 | -0.065 | -0.015 | 35.407 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 300 | VAL | 0 | 0.019 | 0.014 | 36.474 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 301 | THR | 0 | -0.024 | -0.013 | 32.120 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 302 | PRO | 0 | 0.023 | 0.006 | 33.177 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 303 | VAL | 0 | 0.008 | 0.003 | 33.294 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 304 | LEU | 0 | -0.050 | -0.030 | 29.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 305 | ALA | 0 | 0.036 | 0.017 | 31.431 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 306 | TRP | 0 | 0.049 | 0.010 | 25.439 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 307 | SER | 0 | -0.023 | -0.027 | 27.520 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 308 | GLU | -1 | -0.790 | -0.875 | 28.682 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 309 | ALA | 0 | -0.005 | 0.006 | 26.146 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 310 | ALA | 0 | -0.006 | -0.005 | 23.936 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 311 | ASN | 0 | 0.008 | 0.003 | 24.203 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 312 | ASN | 0 | 0.058 | 0.021 | 25.956 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 313 | ASP | -1 | -0.860 | -0.937 | 25.358 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 314 | HIS | 0 | 0.028 | 0.014 | 23.636 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 315 | LEU | 0 | -0.027 | -0.028 | 21.955 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 316 | LYS | 1 | 0.928 | 0.985 | 20.594 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 317 | ALA | 0 | 0.023 | 0.039 | 20.135 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 318 | ARG | 1 | 0.900 | 0.963 | 17.319 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 319 | SER | 0 | 0.019 | 0.013 | 15.451 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 320 | THR | 0 | -0.056 | -0.040 | 15.969 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 321 | VAL | 0 | -0.004 | 0.026 | 17.374 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 322 | ILE | 0 | 0.031 | 0.026 | 13.759 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 323 | THR | 0 | 0.014 | -0.012 | 18.006 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 324 | ALA | 0 | 0.000 | 0.014 | 14.502 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 325 | HIS | 1 | 0.823 | 0.906 | 12.967 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 326 | GLY | 0 | 0.054 | 0.031 | 17.929 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 327 | VAL | 0 | 0.049 | 0.023 | 20.610 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 328 | GLN | 0 | -0.023 | -0.017 | 19.827 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 329 | GLN | 0 | 0.002 | 0.012 | 15.514 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 330 | ALA | 0 | 0.037 | 0.017 | 17.456 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 331 | ALA | 0 | -0.010 | -0.008 | 13.061 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 332 | PRO | 0 | 0.030 | 0.009 | 9.167 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 333 | ALA | 0 | -0.070 | -0.014 | 11.850 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 334 | PRO | 0 | 0.054 | 0.027 | 13.441 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 335 | ARG | 1 | 0.849 | 0.885 | 11.340 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 336 | PHE | 0 | 0.051 | 0.028 | 8.957 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 337 | SER | 0 | 0.003 | -0.009 | 10.252 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 338 | ARG | 1 | 0.983 | 0.994 | 8.861 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 339 | THR | 0 | -0.014 | -0.019 | 5.211 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 340 | PRO | 0 | -0.005 | 0.013 | 5.895 | -0.733 | -0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 341 | ALA | 0 | 0.061 | 0.038 | 4.466 | 0.675 | 0.633 | -0.001 | -0.017 | 0.060 | 0.000 |
339 | A | 342 | GLY | 0 | -0.005 | 0.002 | 3.882 | 0.520 | 0.688 | 0.001 | -0.041 | -0.128 | 0.000 |
340 | A | 343 | PRO | 0 | -0.008 | -0.005 | 4.503 | -0.308 | -0.311 | -0.001 | -0.013 | 0.016 | 0.000 |
341 | A | 344 | VAL | 0 | 0.044 | 0.021 | 7.830 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 345 | ARG | 1 | 0.974 | 0.991 | 7.895 | 0.843 | 0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 346 | PRO | 0 | -0.017 | -0.027 | 11.366 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 347 | PRO | 0 | 0.034 | 0.020 | 14.586 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 348 | PRO | 0 | -0.027 | -0.010 | 16.230 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 349 | ALA | 0 | 0.006 | 0.003 | 17.783 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 350 | ALA | 0 | 0.008 | -0.006 | 19.865 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 351 | ALA | 0 | -0.027 | 0.002 | 20.023 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 352 | THR | 0 | -0.057 | -0.031 | 16.801 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 353 | PRO | 0 | 0.023 | 0.015 | 20.053 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 354 | ILE | 0 | 0.018 | 0.000 | 21.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 355 | ASP | -1 | -0.923 | -0.953 | 21.343 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 356 | GLU | -1 | -0.958 | -0.990 | 18.988 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 357 | ILE | 0 | -0.051 | -0.021 | 16.895 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 358 | ASN | 0 | -0.002 | -0.007 | 12.352 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 359 | TRP | 0 | -0.053 | -0.006 | 12.712 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |