![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YV9Y2
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 | 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 | 153 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1485527.086767 |
---|---|
FMO2-HF: Nuclear repulsion | 1427049.863094 |
FMO2-HF: Total energy | -58477.223673 |
FMO2-MP2: Total energy | -58650.205506 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034245/ligand_interaction/ligand_F034245.png)
Ligand Interaction
![ligand interaction](./Kdata/F034245/ligand_interaction/ligand_interaction_F034245.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. |
-0.623 | 1.42 | 0.042 | -0.863 | -1.223 | -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 | -0.043 | -0.003 | 3.356 | -2.363 | -0.897 | 0.036 | -0.661 | -0.841 | -0.001 |
4 | A | 3 | ASN | 0 | 0.024 | -0.001 | 4.373 | 1.010 | 1.104 | -0.001 | -0.004 | -0.089 | 0.000 |
5 | A | 4 | VAL | 0 | 0.030 | 0.007 | 7.326 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | GLY | 0 | -0.037 | -0.011 | 11.055 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ALA | 0 | -0.020 | 0.001 | 9.417 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | THR | 0 | -0.035 | -0.026 | 11.511 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | ALA | 0 | 0.017 | 0.007 | 12.215 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | PRO | 0 | -0.029 | -0.004 | 9.746 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | ASP | -1 | -0.818 | -0.919 | 12.965 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | PHE | 0 | -0.021 | -0.016 | 14.997 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | THR | 0 | 0.007 | -0.007 | 17.405 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LEU | 0 | -0.019 | -0.002 | 16.819 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ARG | 1 | 0.901 | 0.945 | 21.303 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | ASP | -1 | -0.742 | -0.863 | 23.646 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | GLN | 0 | 0.052 | 0.012 | 25.744 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ASN | 0 | -0.026 | -0.011 | 28.082 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | GLN | 0 | -0.064 | -0.038 | 28.343 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | GLN | 0 | 0.010 | 0.016 | 29.108 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | LEU | 0 | -0.056 | -0.026 | 24.960 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | VAL | 0 | 0.054 | 0.033 | 22.327 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | THR | 0 | -0.024 | -0.014 | 21.127 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | LEU | 0 | 0.006 | 0.025 | 16.111 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | ARG | 1 | 0.937 | 0.953 | 19.274 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | GLY | 0 | -0.021 | -0.010 | 21.986 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | TYR | 0 | 0.051 | 0.028 | 22.566 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ARG | 1 | 0.934 | 0.971 | 18.513 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLY | 0 | -0.058 | -0.025 | 24.566 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ALA | 0 | -0.053 | -0.019 | 26.793 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | LYS | 1 | 0.853 | 0.925 | 25.611 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ASN | 0 | -0.028 | -0.007 | 21.470 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | VAL | 0 | -0.021 | -0.015 | 19.287 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | LEU | 0 | 0.038 | 0.033 | 17.591 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | LEU | 0 | -0.048 | -0.026 | 14.047 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | VAL | 0 | 0.043 | 0.011 | 15.126 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | PHE | 0 | 0.011 | 0.008 | 12.205 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | HIS | 0 | -0.020 | -0.046 | 14.289 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | PRO | 0 | -0.015 | 0.003 | 14.665 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | LEU | 0 | 0.027 | -0.010 | 16.452 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | ALA | 0 | 0.036 | 0.029 | 20.134 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | PHE | 0 | -0.023 | -0.013 | 23.463 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | THR | 0 | -0.014 | -0.007 | 21.784 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | GLY | 0 | 0.013 | 0.003 | 24.196 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | ILE | 0 | 0.028 | 0.009 | 19.346 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | CYM | -1 | -0.793 | -0.818 | 19.300 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | GLN | 0 | -0.062 | -0.017 | 21.225 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | GLY | 0 | 0.035 | 0.025 | 24.504 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | GLU | -1 | -0.768 | -0.868 | 18.075 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | LEU | 0 | -0.001 | -0.011 | 20.706 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | ASP | -1 | -0.841 | -0.911 | 23.815 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | GLN | 0 | 0.014 | 0.017 | 24.495 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LEU | 0 | -0.022 | -0.013 | 21.612 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | ARG | 1 | 0.790 | 0.873 | 25.293 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ASP | -1 | -0.898 | -0.940 | 28.479 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | HIS | 0 | -0.066 | -0.027 | 27.709 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | LEU | 0 | 0.010 | 0.022 | 27.080 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | PRO | 0 | 0.005 | -0.001 | 28.669 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | GLU | -1 | -0.935 | -0.973 | 27.701 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | PHE | 0 | -0.048 | -0.041 | 22.868 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | GLU | -1 | -0.983 | -0.993 | 25.508 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | ASN | 0 | 0.001 | -0.003 | 27.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | ASP | -1 | -0.905 | -0.963 | 29.952 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ASP | -1 | -0.925 | -0.956 | 27.729 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | SER | 0 | -0.075 | -0.035 | 24.423 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ALA | 0 | 0.008 | 0.004 | 23.960 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | ALA | 0 | 0.040 | 0.021 | 21.755 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | LEU | 0 | -0.048 | -0.021 | 19.519 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | ALA | 0 | 0.035 | 0.033 | 18.931 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ILE | 0 | -0.030 | -0.014 | 15.440 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | SER | 0 | 0.026 | 0.001 | 16.325 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | VAL | 0 | 0.016 | 0.018 | 15.623 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | GLY | 0 | 0.021 | 0.022 | 18.294 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | PRO | 0 | 0.003 | 0.009 | 22.025 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | PRO | 0 | 0.041 | 0.008 | 24.589 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | PRO | 0 | 0.035 | 0.010 | 26.963 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | THR | 0 | -0.004 | -0.001 | 24.998 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | HIS | 0 | 0.038 | 0.017 | 21.214 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | LYS | 1 | 0.881 | 0.961 | 26.626 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | ILE | 0 | 0.007 | 0.001 | 30.195 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | TRP | 0 | 0.005 | -0.012 | 22.554 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | ALA | 0 | 0.016 | 0.017 | 28.207 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | THR | 0 | -0.067 | -0.040 | 29.609 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | GLN | 0 | -0.064 | -0.044 | 32.432 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | SER | 0 | 0.002 | 0.015 | 29.492 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | GLY | 0 | -0.003 | 0.021 | 31.444 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | PHE | 0 | -0.022 | -0.015 | 25.959 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | THR | 0 | -0.001 | -0.021 | 29.617 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | PHE | 0 | 0.039 | 0.046 | 23.602 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | PRO | 0 | -0.025 | -0.017 | 24.040 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | LEU | 0 | 0.002 | 0.004 | 22.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | LEU | 0 | -0.028 | -0.030 | 19.429 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | SER | 0 | -0.056 | -0.048 | 20.243 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | ASP | -1 | -0.777 | -0.880 | 13.995 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | PHE | 0 | -0.008 | -0.005 | 17.241 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | TRP | 0 | -0.010 | 0.002 | 19.787 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | PRO | 0 | -0.006 | -0.027 | 16.289 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | HIS | 0 | -0.048 | -0.038 | 15.537 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | GLY | 0 | 0.028 | 0.018 | 13.406 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | ALA | 0 | 0.007 | 0.021 | 11.695 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | VAL | 0 | -0.007 | -0.016 | 11.133 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | SER | 0 | -0.016 | -0.044 | 10.447 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | GLN | 0 | -0.094 | -0.062 | 7.363 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | ALA | 0 | -0.029 | 0.002 | 6.231 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | TYR | 0 | -0.016 | -0.041 | 7.328 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | GLY | 0 | 0.014 | 0.013 | 3.937 | -1.240 | -1.033 | 0.002 | -0.100 | -0.110 | 0.000 |
107 | A | 106 | VAL | 0 | -0.042 | -0.042 | 3.990 | 0.925 | 1.201 | 0.005 | -0.098 | -0.183 | 0.000 |
108 | A | 107 | PHE | 0 | 0.002 | 0.009 | 6.663 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | ASN | 0 | -0.062 | -0.030 | 7.565 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | GLU | -1 | -0.814 | -0.922 | 8.675 | 1.291 | 1.291 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | GLN | 0 | -0.061 | -0.019 | 10.423 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | ALA | 0 | -0.005 | -0.005 | 13.536 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | GLY | 0 | 0.017 | 0.029 | 14.039 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | ILE | 0 | -0.014 | 0.005 | 13.669 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | ALA | 0 | 0.043 | 0.025 | 11.228 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | ASN | 0 | 0.024 | -0.005 | 7.443 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | ARG | 1 | 0.783 | 0.848 | 10.923 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | GLY | 0 | -0.013 | -0.001 | 9.987 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | THR | 0 | -0.043 | -0.041 | 10.597 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | PHE | 0 | -0.017 | -0.010 | 7.843 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | VAL | 0 | 0.049 | 0.039 | 13.470 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | VAL | 0 | -0.043 | -0.010 | 15.181 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | ASP | -1 | -0.681 | -0.814 | 17.198 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ARG | 1 | 0.968 | 0.978 | 20.028 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | SER | 0 | -0.096 | -0.058 | 20.510 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | GLY | 0 | -0.052 | -0.031 | 18.750 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | ILE | 0 | -0.044 | -0.009 | 14.988 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | ILE | 0 | 0.010 | 0.014 | 10.016 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ARG | 1 | 0.860 | 0.896 | 13.618 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | PHE | 0 | 0.025 | 0.014 | 13.729 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | ALA | 0 | 0.012 | -0.003 | 8.618 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | GLU | -1 | -0.797 | -0.879 | 9.716 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | MET | 0 | 0.004 | -0.002 | 5.547 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | LYS | 1 | 0.877 | 0.970 | 8.984 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | GLN | 0 | 0.028 | -0.008 | 8.557 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | PRO | 0 | 0.038 | 0.008 | 12.013 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | GLY | 0 | -0.024 | -0.006 | 15.005 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | GLU | -1 | -0.893 | -0.926 | 13.376 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | VAL | 0 | 0.011 | -0.010 | 17.061 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | ARG | 1 | 0.702 | 0.844 | 14.017 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | ASP | -1 | -0.802 | -0.889 | 17.699 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | GLN | 0 | 0.009 | -0.020 | 19.632 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | ARG | 1 | 0.897 | 0.940 | 21.382 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | LEU | 0 | -0.014 | -0.009 | 16.607 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | TRP | 0 | -0.038 | -0.022 | 16.503 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | THR | 0 | 0.080 | 0.033 | 19.815 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | ASP | -1 | -0.993 | -0.988 | 21.347 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | ALA | 0 | 0.005 | 0.002 | 18.143 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | LEU | 0 | -0.037 | -0.028 | 20.068 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ALA | 0 | 0.013 | 0.010 | 22.438 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | ALA | 0 | -0.023 | -0.002 | 21.789 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | LEU | 0 | -0.064 | -0.029 | 19.296 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | THR | 0 | -0.023 | 0.005 | 23.893 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |