![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JMZJ9
Calculation Name: 2OB5-A-Xray311
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OB5
Chain ID: A
UniProt ID: A9CIE0
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 152 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1404445.745259 |
---|---|
FMO2-HF: Nuclear repulsion | 1345929.412581 |
FMO2-HF: Total energy | -58516.332678 |
FMO2-MP2: Total energy | -58683.98361 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015553/ligand_interaction/ligand_F015553.png)
Ligand Interaction
![ligand interaction](./Kdata/F015553/ligand_interaction/ligand_interaction_F015553.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:-3:TYR )
Summations of interaction energy for
fragment #1(A:-3:TYR )
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. |
-4.724 | -0.528 | 4.251 | -3.049 | -5.399 | -0.012 |
Interaction energy analysis for fragmet #1(A:-3:TYR )
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 | -1 | GLN | 0 | -0.016 | -0.012 | 2.189 | -3.647 | 0.485 | 4.251 | -3.038 | -5.345 | -0.012 |
4 | A | 0 | GLY | 0 | 0.021 | 0.004 | 4.304 | -0.387 | -0.323 | 0.000 | -0.011 | -0.054 | 0.000 |
5 | A | 1 | MET | 0 | -0.032 | 0.005 | 6.939 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 2 | LEU | 0 | 0.031 | 0.014 | 8.457 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 3 | LYS | 1 | 0.949 | 0.959 | 12.189 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 4 | ASN | 0 | -0.029 | -0.016 | 14.719 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 5 | ILE | 0 | 0.045 | 0.033 | 11.966 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 6 | ASP | -1 | -0.749 | -0.851 | 8.935 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 7 | PRO | 0 | 0.005 | -0.005 | 5.599 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 8 | ALA | 0 | -0.036 | -0.015 | 5.315 | -0.759 | -0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 9 | LEU | 0 | -0.033 | -0.005 | 6.357 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 10 | ASN | 0 | 0.008 | 0.004 | 6.591 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 11 | ALA | 0 | 0.052 | 0.009 | 8.242 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 12 | ASP | -1 | -0.811 | -0.891 | 11.024 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 13 | VAL | 0 | -0.002 | -0.002 | 11.337 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 14 | LEU | 0 | 0.002 | 0.000 | 11.977 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 15 | HIS | 0 | -0.035 | -0.007 | 14.248 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 16 | ALA | 0 | 0.050 | 0.016 | 16.315 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 17 | LEU | 0 | 0.011 | 0.001 | 14.832 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 18 | ARG | 1 | 0.879 | 0.945 | 18.372 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 19 | ALA | 0 | -0.035 | -0.023 | 20.307 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 20 | MET | 0 | -0.050 | 0.009 | 21.408 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 21 | GLY | 0 | 0.013 | 0.009 | 23.851 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 22 | HIS | 0 | -0.124 | -0.080 | 26.831 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 23 | GLY | 0 | 0.028 | 0.005 | 28.181 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 24 | ASP | -1 | -0.866 | -0.907 | 25.345 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 25 | THR | 0 | -0.002 | -0.017 | 24.823 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 26 | LEU | 0 | -0.017 | -0.010 | 18.248 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 27 | VAL | 0 | 0.010 | 0.006 | 20.379 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 28 | ILE | 0 | -0.003 | 0.015 | 15.443 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 29 | SER | 0 | -0.004 | -0.038 | 17.008 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 30 | ASP | -1 | -0.752 | -0.890 | 16.402 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 31 | THR | 0 | 0.011 | -0.018 | 14.691 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 32 | ASN | 0 | -0.153 | -0.073 | 17.371 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 33 | PHE | 0 | 0.010 | -0.001 | 20.525 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 34 | PRO | 0 | 0.023 | 0.030 | 20.851 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 35 | SER | 0 | 0.062 | 0.007 | 18.271 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 36 | ASP | -1 | -0.897 | -0.950 | 18.278 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 37 | SER | 0 | -0.054 | -0.045 | 20.678 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 38 | VAL | 0 | -0.018 | -0.001 | 23.189 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 39 | ALA | 0 | 0.055 | 0.020 | 20.150 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 40 | ARG | 1 | 0.903 | 0.984 | 22.139 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 41 | GLN | 0 | -0.054 | -0.032 | 24.557 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 42 | THR | 0 | -0.034 | -0.006 | 22.629 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 43 | THR | 0 | 0.000 | -0.005 | 24.210 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 44 | VAL | 0 | -0.059 | -0.020 | 18.044 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 45 | GLY | 0 | 0.020 | 0.029 | 21.500 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 46 | LYS | 1 | 0.830 | 0.895 | 14.786 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 47 | VAL | 0 | -0.018 | 0.003 | 14.906 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 48 | LEU | 0 | -0.026 | -0.003 | 13.486 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 49 | HIS | 1 | 0.928 | 0.957 | 9.577 | 1.141 | 1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 50 | ILE | 0 | 0.006 | 0.017 | 7.877 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 51 | ASP | -1 | -0.841 | -0.946 | 6.456 | -1.453 | -1.453 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 52 | ASN | 0 | -0.060 | -0.039 | 4.874 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 53 | VAL | 0 | -0.056 | 0.000 | 7.111 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 54 | SER | 0 | 0.088 | 0.040 | 9.651 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 55 | ALA | 0 | 0.075 | 0.026 | 12.974 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 56 | ALA | 0 | 0.050 | 0.032 | 15.437 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 57 | ARG | 1 | 0.802 | 0.880 | 7.830 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 58 | ALA | 0 | 0.025 | 0.000 | 11.481 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 59 | MET | 0 | 0.027 | 0.024 | 12.416 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 60 | LYS | 1 | 0.963 | 0.994 | 13.101 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 61 | ALA | 0 | -0.029 | -0.021 | 10.474 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 62 | ILE | 0 | 0.006 | 0.009 | 12.403 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 63 | LEU | 0 | 0.013 | 0.003 | 14.967 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 64 | SER | 0 | -0.112 | -0.052 | 14.167 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 65 | VAL | 0 | -0.053 | -0.035 | 15.132 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 66 | LEU | 0 | -0.050 | -0.022 | 17.791 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 67 | PRO | 0 | -0.005 | 0.021 | 19.958 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 68 | LEU | 0 | 0.084 | 0.035 | 22.428 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 69 | ASP | -1 | -0.755 | -0.872 | 25.110 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 70 | THR | 0 | -0.027 | -0.035 | 27.173 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 71 | PRO | 0 | -0.082 | -0.038 | 29.685 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 72 | LEU | 0 | -0.064 | -0.031 | 32.382 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 73 | GLN | 0 | -0.055 | -0.034 | 31.112 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 74 | PRO | 0 | 0.031 | 0.018 | 30.845 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 75 | SER | 0 | -0.003 | -0.001 | 26.662 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 76 | VAL | 0 | 0.014 | -0.003 | 22.940 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 77 | GLY | 0 | -0.011 | 0.012 | 25.662 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 78 | ARG | 1 | 0.897 | 0.932 | 25.107 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 79 | MET | 0 | -0.031 | -0.027 | 25.057 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 80 | GLU | -1 | -0.926 | -0.961 | 27.944 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 81 | VAL | 0 | 0.013 | 0.012 | 29.805 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 82 | MET | 0 | -0.057 | -0.044 | 31.229 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 83 | GLY | 0 | -0.001 | 0.003 | 34.610 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 84 | ALA | 0 | 0.001 | -0.001 | 34.913 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 85 | PRO | 0 | 0.034 | 0.024 | 34.493 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 86 | ASP | -1 | -0.872 | -0.929 | 33.952 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 87 | GLN | 0 | -0.113 | -0.038 | 31.204 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 88 | LEU | 0 | -0.024 | -0.016 | 27.905 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 89 | GLU | -1 | -0.876 | -0.953 | 25.785 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 90 | PRO | 0 | 0.007 | -0.008 | 23.716 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 91 | VAL | 0 | 0.025 | 0.016 | 19.142 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 92 | GLN | 0 | 0.023 | 0.012 | 21.044 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 93 | VAL | 0 | -0.008 | -0.002 | 23.610 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 94 | GLU | -1 | -0.835 | -0.891 | 18.688 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 95 | VAL | 0 | -0.013 | -0.014 | 18.377 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 96 | GLN | 0 | 0.015 | 0.007 | 20.360 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 97 | GLN | 0 | -0.018 | -0.004 | 21.189 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 98 | GLU | -1 | -0.907 | -0.967 | 16.824 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 99 | ILE | 0 | -0.025 | -0.011 | 19.897 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 100 | ASP | -1 | -0.834 | -0.918 | 22.411 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 101 | ALA | 0 | -0.056 | -0.029 | 20.829 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 102 | ALA | 0 | -0.055 | -0.021 | 20.157 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 103 | GLU | -1 | -0.861 | -0.916 | 22.004 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 104 | GLY | 0 | -0.036 | -0.010 | 25.439 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 105 | LYS | 1 | 0.852 | 0.924 | 27.219 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 106 | SER | 0 | -0.015 | 0.007 | 28.248 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 107 | ALA | 0 | 0.022 | -0.001 | 27.196 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 108 | PRO | 0 | -0.027 | -0.008 | 27.842 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 109 | MET | 0 | -0.025 | -0.001 | 24.023 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 110 | TYR | 0 | -0.017 | 0.002 | 28.185 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 111 | GLY | 0 | 0.026 | 0.012 | 29.540 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 112 | ILE | 0 | -0.053 | -0.025 | 28.061 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 113 | GLU | -1 | -0.852 | -0.919 | 30.911 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 114 | ARG | 1 | 0.999 | 0.989 | 27.389 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 115 | PHE | 0 | 0.014 | -0.001 | 30.714 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 116 | ALA | 0 | 0.086 | 0.036 | 32.491 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 117 | PHE | 0 | -0.021 | -0.008 | 23.471 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 118 | TYR | 0 | -0.027 | -0.028 | 26.677 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 119 | GLU | -1 | -0.914 | -0.959 | 28.752 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 120 | LYS | 1 | 0.964 | 0.982 | 28.822 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 121 | ALA | 0 | -0.020 | -0.009 | 24.702 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 122 | LYS | 1 | 0.844 | 0.921 | 25.696 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 123 | GLN | 0 | -0.044 | -0.014 | 27.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 124 | ALA | 0 | -0.003 | 0.030 | 23.731 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 125 | TYR | 0 | 0.036 | 0.002 | 20.403 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 126 | CYS | 0 | -0.038 | -0.026 | 18.704 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 127 | VAL | 0 | 0.060 | 0.028 | 18.014 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 128 | ILE | 0 | -0.035 | -0.021 | 13.117 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 129 | THR | 0 | -0.013 | 0.008 | 12.953 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 130 | THR | 0 | -0.027 | -0.031 | 11.578 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 131 | GLY | 0 | -0.009 | -0.003 | 11.400 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 132 | GLU | -1 | -0.787 | -0.875 | 12.165 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 133 | THR | 0 | 0.050 | 0.022 | 15.499 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 134 | ARG | 1 | 0.709 | 0.815 | 17.769 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 135 | PHE | 0 | 0.001 | -0.002 | 21.166 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 136 | TYR | 0 | 0.010 | -0.005 | 23.942 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 137 | GLY | 0 | 0.028 | 0.022 | 20.220 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 138 | CYS | 0 | -0.109 | -0.024 | 19.420 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 139 | PHE | 0 | 0.011 | -0.010 | 19.496 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 140 | LEU | 0 | -0.022 | -0.002 | 21.636 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 141 | LEU | 0 | 0.013 | 0.007 | 19.083 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 142 | THR | 0 | 0.005 | 0.004 | 23.271 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 143 | LYS | 1 | 0.803 | 0.901 | 22.322 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 144 | GLY | 0 | 0.038 | 0.017 | 25.017 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 145 | VAL | 0 | -0.020 | -0.026 | 27.269 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 146 | ILE | 0 | -0.010 | -0.011 | 23.934 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 147 | PRO | 0 | -0.004 | 0.004 | 28.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 148 | NME | 0 | -0.007 | 0.004 | 30.303 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |