![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VQVR1
Calculation Name: 5C04-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5C04
Chain ID: A
UniProt ID: P9WIE3
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 153 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1486620.375922 |
---|---|
FMO2-HF: Nuclear repulsion | 1428142.978606 |
FMO2-HF: Total energy | -58477.397316 |
FMO2-MP2: Total energy | -58650.425057 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034244/ligand_interaction/ligand_F034244.png)
Ligand Interaction
![ligand interaction](./Kdata/F034244/ligand_interaction/ligand_interaction_F034244.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:0:SER)
Summations of interaction energy for
fragment #1(A:0: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. |
-1.028 | 0.943 | 0.017 | -0.772 | -1.216 | 0.001 |
Interaction energy analysis for fragmet #1(A:0: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 | 2 | LEU | 0 | -0.036 | 0.000 | 3.580 | -1.713 | -0.366 | 0.010 | -0.576 | -0.780 | 0.001 |
4 | A | 3 | ASN | 0 | 0.021 | -0.004 | 4.275 | 0.973 | 1.082 | -0.001 | -0.004 | -0.104 | 0.000 |
5 | A | 4 | VAL | 0 | 0.031 | 0.009 | 7.552 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | GLY | 0 | -0.031 | -0.009 | 11.262 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ALA | 0 | -0.022 | 0.000 | 9.242 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | THR | 0 | -0.023 | -0.021 | 11.378 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | ALA | 0 | 0.012 | 0.006 | 12.264 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | PRO | 0 | -0.011 | 0.004 | 9.895 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | ASP | -1 | -0.770 | -0.875 | 13.038 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | PHE | 0 | -0.005 | 0.000 | 15.114 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | THR | 0 | 0.019 | 0.005 | 17.496 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LEU | 0 | -0.006 | 0.016 | 17.020 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ARG | 1 | 0.893 | 0.938 | 21.406 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | ASP | -1 | -0.707 | -0.847 | 23.755 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | GLN | 0 | 0.055 | 0.023 | 25.853 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ASN | 0 | -0.056 | -0.027 | 28.100 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | GLN | 0 | -0.057 | -0.034 | 28.442 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | GLN | 0 | -0.006 | 0.007 | 29.222 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | LEU | 0 | -0.055 | -0.026 | 25.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | VAL | 0 | 0.041 | 0.027 | 22.735 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | THR | 0 | -0.032 | -0.032 | 21.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | LEU | 0 | 0.006 | 0.020 | 16.256 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | ARG | 1 | 0.862 | 0.891 | 19.663 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | GLY | 0 | -0.024 | -0.009 | 22.064 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | TYR | 0 | 0.041 | 0.024 | 22.585 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ARG | 1 | 0.924 | 0.974 | 18.347 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLY | 0 | -0.049 | -0.021 | 24.637 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ALA | 0 | -0.048 | -0.020 | 26.959 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | LYS | 1 | 0.804 | 0.888 | 25.746 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ASN | 0 | -0.025 | -0.006 | 21.739 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | VAL | 0 | -0.012 | -0.014 | 19.366 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | LEU | 0 | 0.029 | 0.029 | 17.648 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | LEU | 0 | -0.043 | -0.023 | 14.176 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | VAL | 0 | 0.044 | 0.011 | 15.152 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | PHE | 0 | 0.012 | 0.011 | 12.212 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | HIS | 0 | -0.005 | -0.060 | 14.310 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | PRO | 0 | 0.010 | 0.008 | 14.807 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | LEU | 0 | 0.035 | -0.005 | 16.465 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | ALA | 0 | 0.019 | 0.014 | 20.147 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | PHE | 0 | -0.018 | -0.011 | 23.478 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | THR | 0 | -0.013 | 0.000 | 21.719 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | GLY | 0 | 0.019 | 0.006 | 24.209 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | ILE | 0 | 0.025 | 0.006 | 19.384 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | CYM | -1 | -0.812 | -0.754 | 19.292 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | GLN | 0 | -0.047 | -0.014 | 21.243 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | GLY | 0 | 0.033 | 0.023 | 24.517 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | GLU | -1 | -0.758 | -0.850 | 18.010 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | LEU | 0 | -0.001 | -0.010 | 20.599 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | ASP | -1 | -0.793 | -0.871 | 23.838 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | GLN | 0 | 0.004 | 0.017 | 24.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LEU | 0 | -0.022 | -0.010 | 21.588 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | ARG | 1 | 0.714 | 0.818 | 25.318 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ASP | -1 | -0.882 | -0.919 | 28.503 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | HIS | 0 | -0.076 | -0.037 | 27.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | LEU | 0 | 0.012 | 0.026 | 27.128 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | PRO | 0 | 0.014 | 0.002 | 28.696 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | GLU | -1 | -0.916 | -0.959 | 27.634 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | PHE | 0 | -0.049 | -0.044 | 22.806 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | GLU | -1 | -0.972 | -0.985 | 25.534 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | ASN | 0 | -0.008 | -0.015 | 28.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | ASP | -1 | -0.871 | -0.946 | 30.034 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ASP | -1 | -0.865 | -0.936 | 27.708 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | SER | 0 | -0.055 | -0.014 | 24.573 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ALA | 0 | 0.003 | 0.003 | 24.014 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | ALA | 0 | 0.040 | 0.021 | 21.776 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | LEU | 0 | -0.040 | -0.016 | 19.552 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | ALA | 0 | 0.037 | 0.033 | 18.955 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ILE | 0 | -0.036 | -0.021 | 15.442 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | SER | 0 | 0.035 | 0.017 | 16.344 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | VAL | 0 | 0.015 | 0.017 | 15.654 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | GLY | 0 | 0.015 | 0.021 | 18.305 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | PRO | 0 | -0.003 | 0.014 | 22.037 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | PRO | 0 | 0.044 | 0.009 | 24.630 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | PRO | 0 | 0.021 | 0.004 | 27.055 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | THR | 0 | 0.026 | 0.010 | 25.295 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | HIS | 0 | 0.037 | 0.016 | 21.245 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | LYS | 1 | 0.888 | 0.958 | 26.642 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | ILE | 0 | 0.006 | 0.009 | 30.212 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | TRP | 0 | 0.011 | -0.002 | 22.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | ALA | 0 | 0.014 | 0.020 | 28.180 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | THR | 0 | -0.069 | -0.055 | 29.628 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | GLN | 0 | -0.056 | -0.039 | 32.410 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | SER | 0 | -0.008 | 0.003 | 29.485 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | GLY | 0 | 0.001 | 0.018 | 31.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | PHE | 0 | -0.026 | -0.021 | 25.906 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | THR | 0 | 0.004 | -0.015 | 29.640 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | PHE | 0 | 0.039 | 0.042 | 23.626 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | PRO | 0 | -0.024 | -0.015 | 24.099 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | LEU | 0 | 0.003 | 0.007 | 22.532 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | LEU | 0 | -0.035 | -0.033 | 19.776 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | SER | 0 | -0.053 | -0.051 | 20.260 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | ASP | -1 | -0.777 | -0.872 | 14.096 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | PHE | 0 | -0.009 | -0.006 | 17.336 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | TRP | 0 | 0.007 | 0.012 | 19.877 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | PRO | 0 | -0.020 | -0.036 | 16.440 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | HIS | 0 | -0.043 | -0.028 | 15.606 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | GLY | 0 | 0.033 | 0.022 | 13.418 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | ALA | 0 | 0.003 | 0.018 | 11.794 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | VAL | 0 | -0.010 | -0.018 | 11.227 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | SER | 0 | -0.013 | -0.051 | 10.552 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | GLN | 0 | -0.105 | -0.069 | 7.458 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | ALA | 0 | -0.037 | -0.002 | 6.327 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | TYR | 0 | -0.017 | -0.043 | 7.412 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | GLY | 0 | 0.011 | 0.013 | 3.984 | -1.150 | -0.931 | 0.003 | -0.099 | -0.123 | 0.000 |
107 | A | 106 | VAL | 0 | -0.044 | -0.041 | 4.008 | 0.597 | 0.893 | 0.005 | -0.093 | -0.209 | 0.000 |
108 | A | 107 | PHE | 0 | -0.001 | 0.011 | 6.680 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | ASN | 0 | -0.070 | -0.039 | 7.566 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | GLU | -1 | -0.798 | -0.910 | 8.422 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | GLN | 0 | -0.063 | -0.023 | 10.247 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | ALA | 0 | -0.010 | -0.004 | 13.531 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | GLY | 0 | 0.022 | 0.028 | 14.037 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | ILE | 0 | -0.020 | -0.003 | 13.772 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | ALA | 0 | 0.045 | 0.025 | 11.239 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | ASN | 0 | 0.024 | -0.003 | 7.435 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | ARG | 1 | 0.770 | 0.798 | 10.938 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | GLY | 0 | -0.013 | 0.002 | 10.006 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | THR | 0 | -0.048 | -0.046 | 10.621 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | PHE | 0 | -0.015 | -0.009 | 7.752 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | VAL | 0 | 0.043 | 0.038 | 13.581 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | VAL | 0 | -0.042 | -0.014 | 15.241 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | ASP | -1 | -0.666 | -0.791 | 17.414 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ARG | 1 | 0.904 | 0.949 | 20.259 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | SER | 0 | -0.098 | -0.070 | 20.695 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | GLY | 0 | -0.042 | -0.034 | 18.794 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | ILE | 0 | -0.054 | -0.018 | 15.117 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | ILE | 0 | 0.010 | 0.013 | 10.274 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ARG | 1 | 0.848 | 0.892 | 13.858 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | PHE | 0 | 0.032 | 0.014 | 13.821 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | ALA | 0 | 0.010 | -0.003 | 8.711 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | GLU | -1 | -0.788 | -0.862 | 9.652 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | MET | 0 | 0.007 | -0.006 | 6.015 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | LYS | 1 | 0.843 | 0.947 | 9.007 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | GLN | 0 | 0.023 | -0.014 | 8.506 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | PRO | 0 | 0.035 | 0.003 | 12.063 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | GLY | 0 | -0.030 | -0.015 | 15.016 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | GLU | -1 | -0.876 | -0.917 | 13.285 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | VAL | 0 | 0.002 | -0.019 | 17.075 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | ARG | 1 | 0.716 | 0.838 | 14.068 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | ASP | -1 | -0.811 | -0.884 | 17.722 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | GLN | 0 | 0.004 | -0.022 | 19.572 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | ARG | 1 | 0.885 | 0.922 | 21.408 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | LEU | 0 | -0.011 | 0.000 | 16.408 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | TRP | 0 | -0.040 | -0.027 | 16.565 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | THR | 0 | 0.053 | 0.024 | 19.828 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | ASP | -1 | -0.951 | -0.967 | 21.360 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | ALA | 0 | -0.004 | -0.007 | 18.213 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | LEU | 0 | -0.036 | -0.029 | 20.143 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ALA | 0 | 0.010 | 0.011 | 22.545 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | ALA | 0 | -0.027 | -0.005 | 21.898 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | LEU | 0 | -0.070 | -0.031 | 19.409 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | THR | 0 | -0.027 | 0.019 | 24.059 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |