![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5J23Z
Calculation Name: 2O5H-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2O5H
Chain ID: A
UniProt ID: Q9K0R7
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 134 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1311203.209944 |
---|---|
FMO2-HF: Nuclear repulsion | 1255365.864814 |
FMO2-HF: Total energy | -55837.34513 |
FMO2-MP2: Total energy | -56002.486919 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033026/ligand_interaction/ligand_F033026.png)
Ligand Interaction
![ligand interaction](./Kdata/F033026/ligand_interaction/ligand_interaction_F033026.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:-2:SER)
Summations of interaction energy for
fragment #1(A:-2: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. |
-5.95 | -6.057 | 8.927 | -5.133 | -3.686 | 0 |
Interaction energy analysis for fragmet #1(A:-2: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 | 0 | ALA | 0 | 0.026 | 0.002 | 3.795 | 1.566 | 2.705 | -0.002 | -0.374 | -0.763 | 0.002 |
4 | A | 1 | MET | 0 | 0.013 | 0.004 | 5.449 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 2 | ARG | 1 | 0.991 | 1.009 | 3.651 | -5.461 | -4.908 | 0.013 | -0.227 | -0.338 | 0.002 |
6 | A | 3 | LYS | 1 | 0.949 | 0.974 | 1.883 | -4.357 | -7.539 | 8.614 | -3.814 | -1.618 | 0.002 |
7 | A | 4 | LEU | 0 | -0.026 | -0.013 | 7.315 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 5 | ASN | 0 | -0.034 | -0.035 | 10.395 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 6 | ASN | 0 | 0.084 | 0.063 | 9.533 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 7 | HIS | 0 | -0.030 | -0.008 | 11.967 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 8 | ASP | -1 | -0.887 | -0.955 | 12.767 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 9 | VAL | 0 | 0.040 | 0.035 | 14.661 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 10 | HIS | 0 | -0.013 | -0.009 | 10.608 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 11 | LYS | 1 | 0.920 | 0.949 | 14.162 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 12 | ARG | 1 | 0.828 | 0.909 | 17.017 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 13 | TYR | 0 | -0.019 | -0.030 | 16.610 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 14 | GLN | 0 | -0.054 | -0.036 | 15.322 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 15 | ASP | -1 | -0.937 | -0.966 | 18.980 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 16 | ARG | 1 | 0.791 | 0.884 | 21.474 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 17 | LEU | 0 | -0.030 | 0.003 | 16.926 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 18 | GLU | -1 | -0.807 | -0.892 | 20.632 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 19 | GLU | -1 | -0.885 | -0.925 | 23.355 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 20 | ASP | -1 | -0.759 | -0.853 | 21.543 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 21 | VAL | 0 | -0.056 | -0.034 | 19.781 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 22 | GLU | -1 | -0.950 | -0.980 | 22.411 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 23 | PHE | 0 | -0.030 | -0.013 | 25.481 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 24 | THR | 0 | -0.056 | -0.058 | 21.874 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 25 | ILE | 0 | 0.022 | 0.007 | 23.089 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 26 | ASN | 0 | -0.078 | -0.030 | 25.439 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 27 | TYR | 0 | -0.069 | -0.036 | 28.015 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 28 | GLU | -1 | -0.917 | -0.949 | 25.688 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 29 | LEU | 0 | -0.018 | -0.001 | 24.355 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 30 | PRO | 0 | 0.028 | 0.007 | 23.230 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 31 | LEU | 0 | 0.084 | 0.024 | 16.650 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 32 | SER | 0 | 0.025 | 0.015 | 20.244 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 33 | CYS | 0 | -0.027 | -0.020 | 22.382 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 34 | LEU | 0 | 0.044 | 0.039 | 17.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 35 | TRP | 0 | 0.031 | 0.014 | 16.951 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 36 | SER | 0 | -0.054 | -0.045 | 20.531 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 37 | THR | 0 | -0.033 | -0.018 | 22.211 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 38 | ILE | 0 | 0.013 | 0.019 | 18.295 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 39 | LYS | 1 | 0.787 | 0.882 | 21.640 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 40 | ASP | -1 | -0.871 | -0.922 | 23.715 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 41 | PHE | 0 | -0.034 | -0.010 | 18.259 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 42 | SER | 0 | 0.002 | -0.021 | 21.186 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 43 | SER | 0 | -0.050 | -0.030 | 23.306 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 44 | ASP | -1 | -0.840 | -0.924 | 19.182 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 45 | PHE | 0 | 0.000 | -0.008 | 17.207 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 46 | GLU | -1 | -0.900 | -0.943 | 13.767 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 47 | GLU | -1 | -0.815 | -0.908 | 15.096 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 48 | LYS | 1 | 0.810 | 0.925 | 16.812 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 49 | THR | 0 | -0.003 | 0.004 | 12.271 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 50 | GLU | -1 | -0.850 | -0.913 | 10.276 | 1.435 | 1.435 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 51 | ALA | 0 | 0.010 | 0.015 | 13.161 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 52 | PHE | 0 | -0.015 | -0.006 | 13.474 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 53 | PHE | 0 | 0.023 | -0.012 | 9.753 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 54 | ILE | 0 | -0.058 | -0.016 | 11.575 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 55 | LEU | 0 | 0.038 | 0.034 | 13.076 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 56 | PHE | 0 | 0.008 | -0.001 | 10.516 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 57 | LYS | 1 | 0.857 | 0.925 | 7.605 | -1.344 | -1.344 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 58 | GLU | -1 | -0.761 | -0.827 | 12.209 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 59 | LEU | 0 | 0.016 | 0.007 | 15.306 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 60 | LEU | 0 | -0.043 | -0.020 | 12.180 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 61 | ARG | 1 | 0.809 | 0.893 | 13.041 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 62 | ARG | 1 | 0.655 | 0.774 | 15.239 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 63 | GLY | 0 | -0.023 | 0.006 | 18.090 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 64 | HIS | 0 | 0.054 | 0.029 | 19.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 65 | LEU | 0 | -0.015 | 0.016 | 16.562 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 66 | LYS | 1 | 0.922 | 0.960 | 17.958 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 67 | LEU | 0 | 0.007 | -0.001 | 14.086 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 68 | GLN | 0 | 0.046 | 0.040 | 18.205 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 69 | ARG | 1 | 0.909 | 0.939 | 19.261 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 70 | ASP | -1 | -0.925 | -0.960 | 21.528 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 71 | GLY | 0 | -0.014 | -0.009 | 24.994 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 72 | GLN | 0 | -0.029 | -0.027 | 23.623 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 73 | ILE | 0 | 0.014 | 0.012 | 19.657 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 74 | ILE | 0 | -0.036 | -0.002 | 15.868 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 75 | GLY | 0 | -0.013 | -0.011 | 16.643 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 76 | HIS | 1 | 0.840 | 0.918 | 10.952 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 77 | THR | 0 | 0.027 | 0.020 | 8.398 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 78 | PRO | 0 | 0.073 | 0.026 | 9.978 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 79 | GLU | -1 | -0.919 | -0.973 | 4.835 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 80 | GLU | -1 | -0.885 | -0.946 | 5.404 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 81 | TRP | 0 | 0.032 | 0.012 | 7.252 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 82 | GLU | -1 | -0.826 | -0.896 | 5.835 | 2.651 | 2.651 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 83 | GLN | 0 | -0.096 | -0.039 | 2.945 | -0.748 | 0.635 | 0.302 | -0.718 | -0.967 | -0.006 |
87 | A | 84 | ILE | 0 | 0.002 | -0.006 | 5.862 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 85 | PHE | 0 | 0.033 | 0.000 | 9.498 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 86 | ARG | 1 | 0.737 | 0.818 | 6.104 | -1.647 | -1.647 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 87 | GLU | -1 | -1.019 | -0.994 | 7.422 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 88 | VAL | 0 | -0.038 | -0.011 | 9.808 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 89 | TRP | 0 | -0.044 | -0.010 | 12.211 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 90 | PRO | 0 | 0.024 | 0.013 | 13.963 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 91 | GLU | -1 | -0.946 | -0.985 | 16.417 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 92 | TYR | 0 | -0.038 | -0.016 | 17.825 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 93 | GLU | -1 | -0.784 | -0.871 | 20.679 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 94 | ILE | 0 | -0.036 | -0.039 | 21.781 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 95 | GLU | -1 | -0.915 | -0.959 | 24.227 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 96 | PRO | 0 | -0.021 | -0.013 | 24.049 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 97 | ASN | 0 | 0.068 | 0.030 | 27.306 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 98 | PRO | 0 | -0.104 | -0.050 | 30.192 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 99 | LEU | 0 | -0.033 | -0.010 | 29.870 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 100 | PRO | 0 | -0.017 | 0.018 | 28.222 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 101 | GLY | 0 | 0.010 | -0.006 | 31.419 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 102 | TYR | 0 | -0.019 | -0.009 | 26.793 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 103 | ALA | 0 | 0.000 | -0.009 | 30.431 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 104 | PRO | 0 | -0.023 | -0.005 | 29.783 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 105 | PHE | 0 | 0.056 | 0.019 | 22.768 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 106 | ASP | -1 | -0.819 | -0.918 | 24.370 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 107 | ILE | 0 | 0.030 | 0.011 | 17.367 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 108 | GLY | 0 | 0.012 | 0.012 | 21.095 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 109 | MET | 0 | -0.046 | -0.014 | 23.449 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 110 | TRP | 0 | 0.063 | 0.025 | 14.827 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 111 | LEU | 0 | -0.051 | -0.030 | 16.740 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 112 | THR | 0 | -0.092 | -0.046 | 20.543 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 113 | VAL | 0 | -0.071 | -0.039 | 23.756 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 114 | GLU | -1 | -0.955 | -0.982 | 20.779 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 115 | ALA | 0 | -0.009 | 0.039 | 17.673 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 116 | PRO | 0 | -0.037 | -0.026 | 13.620 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 117 | ALA | 0 | -0.044 | -0.018 | 16.320 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 118 | TYR | 0 | -0.016 | -0.006 | 18.009 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 119 | ALA | 0 | 0.006 | -0.009 | 20.189 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 120 | VAL | 0 | -0.034 | 0.000 | 21.055 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 121 | TRP | 0 | 0.022 | 0.016 | 21.704 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 122 | ILE | 0 | -0.062 | -0.038 | 22.675 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 123 | ASP | -1 | -0.821 | -0.914 | 25.319 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 124 | PRO | 0 | -0.030 | -0.038 | 26.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 125 | GLU | -1 | -1.028 | -0.993 | 28.292 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 126 | ASP | -1 | -0.926 | -0.975 | 31.945 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 127 | GLY | 0 | -0.070 | -0.018 | 28.267 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 128 | SER | 0 | -0.080 | -0.039 | 28.529 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 129 | GLU | -1 | -0.878 | -0.951 | 25.699 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 130 | TYR | 0 | -0.004 | 0.015 | 27.232 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 131 | TRP | 0 | -0.056 | -0.041 | 25.098 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |