![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3793L
Calculation Name: 4G9Q-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4G9Q
Chain ID: A
UniProt ID: Q930A6
Base Structure: X-ray
Registration Date: 2023-09-26
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 | OptAll |
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 | 238 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2860354.094314 |
---|---|
FMO2-HF: Nuclear repulsion | 2770241.425599 |
FMO2-HF: Total energy | -90112.668715 |
FMO2-MP2: Total energy | -90381.2783 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039885/ligand_interaction/ligand_F039885.png)
Ligand Interaction
![ligand interaction](./Kdata/F039885/ligand_interaction/ligand_interaction_F039885.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:10:GLN)
Summations of interaction energy for
fragment #1(A:10:GLN)
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. |
-20.047 | -16.91 | 12.376 | -4.759 | -10.755 | -0.018 |
Interaction energy analysis for fragmet #1(A:10:GLN)
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 | 12 | PRO | 0 | -0.007 | 0.008 | 3.870 | -0.702 | 0.797 | -0.013 | -0.700 | -0.786 | 0.002 |
4 | A | 13 | ASN | 0 | 0.042 | 0.005 | 6.564 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 14 | VAL | 0 | 0.008 | 0.003 | 5.091 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 15 | GLU | -1 | -0.925 | -0.971 | 7.957 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 16 | GLY | 0 | 0.009 | 0.019 | 11.341 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 17 | ARG | 1 | 0.683 | 0.812 | 7.027 | 0.923 | 0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 18 | ARG | 1 | 0.809 | 0.904 | 12.517 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 19 | PHE | 0 | 0.012 | 0.008 | 13.853 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 20 | SER | 0 | 0.082 | 0.041 | 11.647 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 21 | PRO | 0 | 0.037 | 0.000 | 7.526 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 22 | ASP | -1 | -0.829 | -0.894 | 9.832 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 23 | GLN | 0 | 0.049 | 0.034 | 13.157 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 24 | VAL | 0 | 0.023 | 0.038 | 11.289 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 25 | ARG | 1 | 0.820 | 0.869 | 8.383 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 26 | SER | 0 | -0.080 | -0.040 | 13.861 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 27 | VAL | 0 | -0.005 | 0.005 | 16.612 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 28 | ALA | 0 | 0.011 | 0.003 | 15.598 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 29 | PRO | 0 | 0.045 | 0.022 | 12.680 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 30 | ALA | 0 | 0.004 | -0.006 | 11.483 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 31 | LEU | 0 | 0.041 | 0.028 | 11.394 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 32 | GLU | -1 | -0.754 | -0.834 | 6.543 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 33 | GLN | 0 | 0.011 | 0.005 | 7.038 | 1.035 | 1.035 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 34 | TYR | 0 | -0.025 | -0.030 | 6.461 | 1.674 | 1.674 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 35 | THR | 0 | -0.001 | -0.005 | 6.372 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 36 | GLN | 0 | 0.001 | -0.015 | 2.005 | -8.764 | -9.885 | 6.462 | -2.491 | -2.849 | -0.029 |
28 | A | 37 | GLN | 0 | 0.026 | 0.001 | 2.503 | -2.707 | 0.565 | 1.791 | -2.094 | -2.970 | 0.002 |
29 | A | 38 | ARG | 1 | 0.908 | 0.964 | 3.530 | -4.976 | -5.125 | -0.002 | 0.438 | -0.288 | 0.001 |
30 | A | 39 | LEU | 0 | 0.010 | 0.025 | 6.403 | -0.896 | -0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 40 | TYR | 0 | 0.061 | 0.012 | 2.889 | -1.444 | -0.815 | 0.157 | -0.165 | -0.622 | 0.000 |
32 | A | 41 | GLY | 0 | -0.007 | 0.015 | 2.463 | -3.757 | -2.950 | 3.963 | -2.419 | -2.350 | 0.008 |
33 | A | 42 | ASP | -1 | -0.908 | -0.954 | 3.070 | -1.280 | -3.233 | 0.019 | 2.683 | -0.749 | -0.002 |
34 | A | 43 | VAL | 0 | -0.010 | -0.015 | 6.108 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 44 | TRP | 0 | -0.072 | -0.063 | 6.458 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 45 | GLN | 0 | -0.064 | -0.027 | 4.133 | -0.082 | 0.071 | -0.001 | -0.011 | -0.141 | 0.000 |
37 | A | 46 | ARG | 1 | 0.798 | 0.898 | 8.119 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 47 | PRO | 0 | 0.024 | 0.007 | 10.962 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 48 | GLY | 0 | 0.002 | 0.014 | 13.629 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 49 | LEU | 0 | -0.011 | -0.012 | 15.231 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 50 | ASN | 0 | 0.001 | 0.008 | 13.996 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 51 | ARG | 1 | 0.953 | 0.954 | 9.565 | 1.868 | 1.868 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 52 | ARG | 1 | 0.796 | 0.881 | 13.098 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 53 | ASP | -1 | -0.746 | -0.862 | 16.616 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 54 | ARG | 1 | 0.832 | 0.894 | 11.620 | 0.828 | 0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 55 | SER | 0 | 0.016 | 0.035 | 14.455 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 56 | LEU | 0 | -0.017 | 0.006 | 15.598 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 57 | VAL | 0 | 0.021 | 0.003 | 17.111 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 58 | THR | 0 | -0.027 | -0.027 | 13.873 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 59 | ILE | 0 | 0.000 | -0.005 | 16.819 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 60 | ALA | 0 | 0.012 | 0.001 | 19.558 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 61 | ALA | 0 | 0.013 | 0.012 | 18.608 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 62 | LEU | 0 | -0.026 | -0.013 | 16.285 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 63 | ILE | 0 | -0.001 | 0.005 | 20.470 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 64 | ALA | 0 | 0.026 | 0.013 | 24.020 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 65 | ARG | 1 | 0.793 | 0.876 | 20.238 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 66 | GLY | 0 | -0.009 | -0.015 | 23.921 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 67 | GLU | -1 | -0.866 | -0.891 | 19.561 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 68 | ALA | 0 | 0.037 | 0.011 | 20.249 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 69 | PRO | 0 | 0.025 | 0.001 | 20.539 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 70 | ALA | 0 | 0.014 | 0.009 | 15.892 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 71 | LEU | 0 | -0.004 | -0.002 | 16.530 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 72 | THR | 0 | -0.009 | -0.016 | 18.199 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 73 | TYR | 0 | -0.046 | -0.015 | 8.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 74 | TYR | 0 | 0.010 | -0.014 | 10.330 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 75 | ALA | 0 | 0.002 | 0.008 | 15.337 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 76 | ASP | -1 | -0.817 | -0.896 | 14.230 | -1.159 | -1.159 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 77 | GLN | 0 | 0.027 | -0.004 | 10.034 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 78 | ALA | 0 | -0.030 | -0.013 | 13.615 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 79 | LEU | 0 | 0.009 | 0.010 | 16.424 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 80 | GLU | -1 | -0.864 | -0.908 | 12.083 | -1.294 | -1.294 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 81 | ASN | 0 | -0.060 | -0.042 | 11.413 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 82 | GLY | 0 | -0.008 | 0.006 | 14.757 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 83 | VAL | 0 | -0.074 | -0.030 | 17.648 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 84 | LYS | 1 | 0.902 | 0.945 | 20.193 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 85 | PRO | 0 | 0.059 | 0.016 | 23.665 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 86 | SER | 0 | 0.065 | 0.038 | 25.002 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 87 | GLU | -1 | -0.744 | -0.853 | 22.966 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 88 | ILE | 0 | 0.007 | 0.021 | 20.476 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 89 | SER | 0 | 0.027 | 0.010 | 24.265 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 90 | GLU | -1 | -0.739 | -0.827 | 27.942 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 91 | THR | 0 | -0.030 | -0.041 | 23.436 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 92 | ILE | 0 | -0.043 | -0.020 | 25.238 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 93 | THR | 0 | -0.002 | -0.002 | 27.973 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 94 | HIS | 0 | 0.012 | 0.003 | 29.204 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 95 | LEU | 0 | -0.012 | -0.015 | 25.156 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 96 | ALA | 0 | -0.013 | 0.004 | 29.620 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 97 | TYR | 0 | 0.002 | -0.006 | 32.452 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 98 | TYR | 0 | -0.006 | -0.005 | 30.810 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 99 | SER | 0 | -0.059 | -0.028 | 28.318 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 100 | GLY | 0 | 0.015 | 0.027 | 30.542 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 101 | TRP | 0 | 0.069 | 0.019 | 32.036 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 102 | GLY | 0 | -0.013 | -0.003 | 32.873 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 103 | LYS | 1 | 0.867 | 0.951 | 26.922 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 104 | ALA | 0 | 0.062 | 0.044 | 28.013 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 105 | MET | 0 | 0.004 | 0.005 | 29.263 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 106 | ALA | 0 | -0.022 | -0.006 | 27.289 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 107 | THR | 0 | -0.040 | -0.040 | 25.029 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 108 | VAL | 0 | 0.030 | 0.024 | 25.623 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 109 | GLY | 0 | 0.026 | 0.034 | 26.993 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 110 | PRO | 0 | -0.001 | -0.012 | 21.501 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 111 | VAL | 0 | 0.032 | 0.014 | 22.130 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 112 | SER | 0 | -0.021 | -0.017 | 23.736 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 113 | GLU | -1 | -0.807 | -0.878 | 20.742 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 114 | ALA | 0 | -0.019 | -0.019 | 19.707 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 115 | PHE | 0 | 0.021 | -0.011 | 21.006 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 116 | ALA | 0 | 0.015 | 0.017 | 23.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 117 | LYS | 1 | 0.818 | 0.899 | 18.896 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 118 | ARG | 1 | 0.783 | 0.869 | 15.622 | 0.948 | 0.948 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 119 | GLY | 0 | -0.011 | 0.009 | 22.033 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 120 | ILE | 0 | -0.054 | -0.014 | 23.130 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 121 | GLY | 0 | 0.043 | 0.031 | 26.603 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 122 | GLN | 0 | -0.017 | -0.042 | 30.203 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 123 | ASP | -1 | -0.871 | -0.927 | 32.028 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 124 | GLN | 0 | -0.052 | -0.036 | 27.309 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 125 | LEU | 0 | -0.043 | -0.016 | 28.354 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 126 | ALA | 0 | -0.009 | -0.012 | 30.403 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 127 | ALA | 0 | -0.012 | 0.005 | 31.913 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 128 | VAL | 0 | -0.014 | -0.010 | 35.710 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 129 | GLU | -1 | -0.937 | -0.964 | 38.214 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 130 | SER | 0 | -0.038 | -0.032 | 36.189 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 131 | THR | 0 | -0.016 | -0.018 | 39.388 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 132 | PRO | 0 | 0.009 | 0.015 | 39.094 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 133 | LEU | 0 | -0.032 | -0.018 | 33.991 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 134 | PRO | 0 | -0.018 | -0.026 | 38.710 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 135 | LEU | 0 | 0.020 | 0.025 | 39.966 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 136 | ASP | -1 | -0.867 | -0.931 | 41.355 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 137 | GLU | -1 | -0.800 | -0.912 | 43.021 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 138 | GLU | -1 | -0.969 | -0.958 | 46.090 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 139 | ALA | 0 | -0.004 | -0.015 | 41.980 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 140 | GLU | -1 | -0.749 | -0.848 | 42.971 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 141 | ALA | 0 | 0.010 | 0.011 | 44.445 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 142 | GLN | 0 | 0.018 | 0.020 | 45.725 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 143 | ARG | 1 | 0.757 | 0.858 | 41.067 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 144 | ALA | 0 | 0.003 | -0.007 | 44.560 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 145 | THR | 0 | -0.021 | -0.021 | 47.086 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 146 | THR | 0 | -0.067 | -0.041 | 45.208 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 147 | VAL | 0 | -0.009 | -0.017 | 43.374 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 148 | GLY | 0 | 0.021 | 0.014 | 46.600 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 149 | ASN | 0 | -0.028 | -0.025 | 50.139 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 150 | GLN | 0 | -0.052 | -0.006 | 45.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 151 | PHE | 0 | 0.006 | -0.012 | 44.318 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 152 | GLY | 0 | 0.029 | 0.026 | 49.170 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 153 | SER | 0 | -0.046 | -0.029 | 51.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 154 | VAL | 0 | -0.041 | -0.015 | 49.344 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 155 | ALA | 0 | 0.010 | -0.004 | 47.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 156 | PRO | 0 | 0.041 | 0.025 | 48.267 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 157 | GLY | 0 | 0.026 | 0.015 | 49.014 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 158 | LEU | 0 | 0.031 | 0.021 | 41.582 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 159 | VAL | 0 | 0.016 | 0.018 | 44.404 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 160 | GLN | 0 | -0.045 | -0.029 | 45.993 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 161 | TYR | 0 | 0.000 | -0.009 | 43.169 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 162 | THR | 0 | -0.036 | -0.034 | 40.617 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 163 | THR | 0 | -0.019 | -0.013 | 41.670 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 164 | ASP | -1 | -0.850 | -0.917 | 43.263 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 165 | TYR | 0 | -0.025 | -0.010 | 40.474 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 166 | LEU | 0 | -0.038 | -0.003 | 36.582 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 167 | PHE | 0 | -0.043 | -0.042 | 37.137 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 168 | ARG | 1 | 0.837 | 0.910 | 40.109 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 169 | ASP | -1 | -0.844 | -0.917 | 39.308 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 170 | LEU | 0 | -0.003 | 0.011 | 33.290 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 171 | TRP | 0 | -0.096 | -0.088 | 30.852 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 172 | LEU | 0 | -0.052 | -0.012 | 35.698 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 173 | ARG | 1 | 0.840 | 0.911 | 33.783 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 174 | PRO | 0 | 0.006 | 0.010 | 33.740 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 175 | ASP | -1 | -0.844 | -0.915 | 31.254 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 176 | LEU | 0 | -0.061 | -0.034 | 25.283 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 177 | ALA | 0 | 0.042 | 0.037 | 28.086 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 178 | PRO | 0 | 0.059 | 0.019 | 28.863 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 179 | ARG | 1 | 0.824 | 0.896 | 21.242 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 180 | ASP | -1 | -0.792 | -0.879 | 24.284 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 181 | ARG | 1 | 0.829 | 0.896 | 25.373 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 182 | SER | 0 | 0.031 | 0.025 | 27.965 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 183 | LEU | 0 | -0.047 | -0.002 | 20.165 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 184 | VAL | 0 | -0.004 | -0.011 | 22.544 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 185 | THR | 0 | 0.003 | -0.006 | 24.318 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 186 | ILE | 0 | -0.011 | -0.016 | 24.003 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 187 | ALA | 0 | 0.001 | 0.008 | 21.115 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 188 | ALA | 0 | 0.019 | 0.021 | 22.937 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 189 | LEU | 0 | -0.020 | -0.011 | 25.140 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 190 | ILE | 0 | -0.025 | -0.020 | 22.493 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 191 | SER | 0 | -0.043 | -0.047 | 21.605 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 192 | VAL | 0 | -0.045 | -0.022 | 23.275 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 193 | GLY | 0 | 0.060 | 0.039 | 26.387 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 194 | GLN | 0 | -0.008 | 0.011 | 28.234 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 195 | VAL | 0 | 0.001 | -0.035 | 29.576 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 196 | GLU | -1 | -0.910 | -0.931 | 31.528 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 197 | GLN | 0 | -0.009 | -0.025 | 32.709 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 198 | ILE | 0 | -0.013 | 0.000 | 27.471 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 199 | THR | 0 | 0.029 | 0.013 | 31.119 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 200 | PHE | 0 | -0.007 | 0.010 | 33.823 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 201 | HIS | 0 | 0.046 | 0.011 | 30.370 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 202 | LEU | 0 | 0.003 | 0.010 | 26.813 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 203 | ASN | 0 | -0.011 | -0.006 | 29.897 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 204 | LYS | 1 | 0.946 | 0.974 | 32.708 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 205 | ALA | 0 | -0.003 | -0.011 | 27.194 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 206 | LEU | 0 | -0.053 | -0.019 | 27.934 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 207 | ASP | -1 | -0.813 | -0.876 | 30.268 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 208 | ASN | 0 | -0.027 | 0.001 | 30.390 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 209 | GLY | 0 | 0.015 | 0.009 | 29.304 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 210 | LEU | 0 | -0.068 | -0.025 | 22.402 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 211 | SER | 0 | -0.049 | -0.052 | 23.114 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 212 | GLU | -1 | -0.741 | -0.867 | 24.838 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 213 | GLU | -1 | -0.821 | -0.871 | 20.176 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 214 | GLN | 0 | 0.042 | 0.017 | 19.957 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 215 | ALA | 0 | 0.019 | 0.010 | 20.296 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 216 | ALA | 0 | 0.001 | 0.001 | 20.848 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 217 | GLU | -1 | -0.779 | -0.848 | 14.482 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 218 | VAL | 0 | -0.015 | -0.004 | 16.893 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 219 | ILE | 0 | -0.007 | -0.005 | 18.631 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 220 | THR | 0 | -0.033 | -0.027 | 14.508 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 221 | HIS | 0 | -0.018 | -0.010 | 11.717 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 222 | LEU | 0 | 0.001 | -0.005 | 14.998 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 223 | ALA | 0 | -0.002 | 0.011 | 16.872 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 224 | PHE | 0 | -0.059 | -0.033 | 11.616 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 225 | TYR | 0 | -0.028 | -0.028 | 10.858 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 226 | ALA | 0 | 0.002 | 0.013 | 15.846 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 227 | GLY | 0 | 0.005 | 0.028 | 18.148 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 228 | TRP | 0 | 0.042 | -0.004 | 14.935 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 229 | PRO | 0 | -0.002 | -0.010 | 20.683 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 230 | ASN | 0 | 0.006 | 0.019 | 22.426 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 231 | ALA | 0 | 0.027 | 0.026 | 20.467 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 232 | MET | 0 | -0.036 | -0.032 | 22.598 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 233 | SER | 0 | -0.010 | -0.013 | 25.071 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 234 | ALA | 0 | 0.027 | 0.013 | 24.875 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 235 | LEU | 0 | -0.031 | -0.004 | 22.594 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 236 | PRO | 0 | -0.015 | 0.000 | 26.495 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 237 | VAL | 0 | 0.029 | 0.018 | 30.026 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 238 | ALA | 0 | 0.021 | 0.004 | 26.807 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 239 | LYS | 1 | 0.794 | 0.885 | 28.765 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 240 | ALA | 0 | 0.032 | 0.016 | 30.106 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 241 | VAL | 0 | -0.024 | -0.010 | 31.190 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 242 | PHE | 0 | 0.049 | 0.009 | 25.755 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 243 | GLU | -1 | -0.833 | -0.895 | 31.539 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 244 | LYS | 1 | 0.943 | 0.978 | 34.437 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 245 | ARG | 1 | 0.750 | 0.831 | 32.596 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 246 | ARG | 1 | 0.765 | 0.843 | 29.421 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 247 | GLY | 0 | -0.060 | -0.003 | 36.438 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |