![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YVVK2
Calculation Name: 3ER0-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3ER0
Chain ID: A
UniProt ID: P23301
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 | 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 | 146 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1157659.896305 |
---|---|
FMO2-HF: Nuclear repulsion | 1100531.124204 |
FMO2-HF: Total energy | -57128.772101 |
FMO2-MP2: Total energy | -57289.885909 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033765/ligand_interaction/ligand_F033765.png)
Ligand Interaction
![ligand interaction](./Kdata/F033765/ligand_interaction/ligand_interaction_F033765.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:12:ASP)
Summations of interaction energy for
fragment #1(A:12:ASP)
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. |
56.507 | 58.994 | -0.008 | -1.338 | -1.141 | 0.005 |
Interaction energy analysis for fragmet #1(A:12:ASP)
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 | 14 | GLY | 0 | 0.039 | 0.012 | 3.862 | 0.977 | 3.464 | -0.008 | -1.338 | -1.141 | 0.005 |
4 | A | 15 | SER | 0 | 0.015 | -0.017 | 6.562 | -1.276 | -1.276 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 16 | SER | 0 | -0.054 | 0.017 | 8.936 | -1.696 | -1.696 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 17 | ALA | 0 | -0.052 | -0.005 | 12.727 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 18 | THR | 0 | -0.032 | -0.073 | 13.327 | 1.201 | 1.201 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 19 | TYR | 0 | 0.027 | -0.014 | 15.892 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | PRO | 0 | 0.008 | 0.008 | 16.204 | -0.673 | -0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 21 | MET | 0 | -0.015 | 0.002 | 18.824 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | GLN | 0 | 0.031 | 0.022 | 21.956 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | CYS | 0 | -0.016 | -0.009 | 23.532 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | SER | 0 | -0.048 | -0.036 | 24.870 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | ALA | 0 | -0.035 | 0.000 | 27.023 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | LEU | 0 | 0.007 | 0.024 | 23.201 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | ARG | 1 | 0.982 | 0.970 | 27.830 | -9.068 | -9.068 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | LYS | 1 | 0.836 | 0.885 | 29.687 | -8.439 | -8.439 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | ASN | 0 | -0.010 | -0.013 | 30.842 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | GLY | 0 | 0.028 | 0.045 | 27.892 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | PHE | 0 | 0.020 | 0.002 | 23.172 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | VAL | 0 | 0.009 | -0.007 | 20.304 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | VAL | 0 | 0.028 | 0.019 | 14.422 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | ILE | 0 | -0.037 | -0.014 | 17.236 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | LYS | 1 | 0.814 | 0.883 | 15.349 | -13.894 | -13.894 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | SER | 0 | 0.036 | 0.018 | 10.613 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | ARG | 1 | 0.834 | 0.881 | 13.516 | -15.235 | -15.235 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | PRO | 0 | -0.003 | 0.020 | 16.360 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | CYS | 0 | -0.031 | -0.012 | 18.943 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | LYS | 1 | 0.894 | 0.940 | 22.383 | -10.176 | -10.176 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | ILE | 0 | -0.040 | -0.013 | 24.884 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | VAL | 0 | 0.021 | 0.011 | 27.691 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | ASP | -1 | -0.871 | -0.944 | 30.067 | 8.334 | 8.334 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | MET | 0 | -0.017 | 0.001 | 28.411 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | SER | 0 | 0.049 | 0.051 | 30.827 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | THR | 0 | -0.027 | -0.032 | 31.087 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | SER | 0 | 0.019 | 0.024 | 32.323 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | LYS | 1 | 1.009 | 0.993 | 33.006 | -7.181 | -7.181 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | THR | 0 | -0.009 | 0.009 | 31.439 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | GLY | 0 | 0.067 | 0.033 | 31.833 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | LYS | 1 | 0.953 | 0.984 | 32.386 | -7.732 | -7.732 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | HIS | 0 | 0.037 | 0.016 | 34.452 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | GLY | 0 | -0.002 | 0.006 | 34.868 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | HIS | 0 | -0.028 | -0.022 | 29.990 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | ALA | 0 | 0.030 | 0.012 | 31.533 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | LYS | 1 | 0.853 | 0.931 | 27.459 | -9.431 | -9.431 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | VAL | 0 | 0.035 | 0.014 | 26.922 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | HIS | 0 | -0.062 | -0.035 | 26.872 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | LEU | 0 | 0.002 | -0.009 | 23.690 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | VAL | 0 | 0.007 | 0.011 | 26.000 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | ALA | 0 | 0.018 | 0.005 | 23.920 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | ILE | 0 | 0.006 | 0.008 | 25.783 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | ASP | -1 | -0.749 | -0.851 | 21.988 | 13.711 | 13.711 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | ILE | 0 | -0.062 | -0.035 | 21.063 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | PHE | 0 | 0.006 | 0.022 | 19.028 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | THR | 0 | -0.018 | -0.050 | 22.445 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | GLY | 0 | 0.051 | 0.030 | 25.161 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | LYS | 1 | 0.896 | 0.942 | 23.070 | -12.124 | -12.124 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | LYS | 1 | 0.895 | 0.934 | 24.350 | -9.580 | -9.580 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | LEU | 0 | -0.031 | -0.010 | 19.513 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | GLU | -1 | -0.819 | -0.898 | 23.246 | 9.686 | 9.686 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | ASP | -1 | -0.818 | -0.898 | 20.194 | 13.956 | 13.956 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | LEU | 0 | -0.014 | -0.004 | 23.097 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | SER | 0 | 0.049 | 0.025 | 21.716 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | PRO | 0 | -0.038 | -0.030 | 23.103 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | SER | 0 | 0.011 | -0.018 | 25.316 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | THR | 0 | -0.019 | -0.018 | 26.592 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | HIS | 0 | 0.011 | 0.019 | 18.010 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | ASN | 0 | -0.006 | -0.005 | 19.145 | -0.746 | -0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | MET | 0 | -0.007 | 0.002 | 18.229 | 0.655 | 0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | GLU | -1 | -0.825 | -0.884 | 13.509 | 20.310 | 20.310 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | VAL | 0 | -0.037 | -0.013 | 17.586 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 83 | PRO | 0 | 0.045 | 0.028 | 18.092 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 84 | VAL | 0 | -0.015 | -0.016 | 18.357 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | VAL | 0 | 0.006 | 0.008 | 20.281 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 86 | LYS | 1 | 0.933 | 0.967 | 18.968 | -15.753 | -15.753 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | ARG | 1 | 0.869 | 0.923 | 24.400 | -10.959 | -10.959 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | ASN | 0 | 0.000 | 0.007 | 25.879 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | GLU | -1 | -0.858 | -0.935 | 28.928 | 9.825 | 9.825 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | TYR | 0 | 0.020 | 0.014 | 26.287 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | GLN | 0 | -0.037 | -0.022 | 31.921 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | LEU | 0 | 0.026 | 0.006 | 33.293 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | LEU | 0 | -0.053 | -0.031 | 34.857 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | ASP | -1 | -0.829 | -0.922 | 34.783 | 8.085 | 8.085 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | ILE | 0 | -0.055 | -0.003 | 33.249 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | ASP | -1 | -0.954 | -0.963 | 32.157 | 9.089 | 9.089 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | ASP | -1 | -0.921 | -0.978 | 31.508 | 9.841 | 9.841 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | GLY | 0 | 0.008 | -0.015 | 30.070 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | PHE | 0 | -0.061 | -0.064 | 27.014 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | LEU | 0 | -0.077 | 0.005 | 27.832 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | SER | 0 | 0.035 | 0.011 | 29.951 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | LEU | 0 | -0.091 | -0.047 | 27.699 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | MET | 0 | 0.042 | 0.045 | 30.835 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | ASN | 0 | -0.061 | -0.079 | 29.558 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | MET | 0 | -0.048 | -0.021 | 32.513 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | ASP | -1 | -0.961 | -0.969 | 31.139 | 9.805 | 9.805 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | GLY | 0 | 0.005 | -0.010 | 31.337 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | ASP | -1 | -0.892 | -0.917 | 28.852 | 10.705 | 10.705 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | THR | 0 | -0.044 | -0.029 | 26.128 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | LYS | 1 | 0.710 | 0.838 | 22.156 | -13.715 | -13.715 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 111 | ASP | -1 | -0.925 | -0.946 | 24.673 | 11.944 | 11.944 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 112 | ASP | -1 | -0.821 | -0.906 | 21.474 | 13.668 | 13.668 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 113 | VAL | 0 | -0.014 | -0.010 | 22.685 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | LYS | 1 | 0.872 | 0.907 | 23.222 | -12.076 | -12.076 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | ALA | 0 | -0.036 | -0.032 | 26.113 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 116 | PRO | 0 | 0.060 | 0.043 | 27.896 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 117 | GLU | -1 | -0.851 | -0.916 | 26.489 | 11.492 | 11.492 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 118 | GLY | 0 | -0.067 | -0.031 | 30.224 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 119 | GLU | -1 | -0.930 | -0.954 | 33.377 | 8.547 | 8.547 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 120 | LEU | 0 | -0.030 | -0.028 | 31.703 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 121 | GLY | 0 | 0.049 | 0.015 | 33.839 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 122 | ASP | -1 | -0.865 | -0.918 | 34.493 | 8.178 | 8.178 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 123 | SER | 0 | -0.052 | -0.029 | 37.606 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 124 | LEU | 0 | -0.051 | -0.035 | 32.732 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 125 | GLN | 0 | -0.009 | 0.005 | 35.078 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 126 | THR | 0 | -0.025 | -0.009 | 38.601 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 127 | ALA | 0 | 0.009 | 0.002 | 40.796 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 128 | PHE | 0 | -0.059 | -0.017 | 38.781 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 129 | ASP | -1 | -0.889 | -0.957 | 41.088 | 7.600 | 7.600 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 130 | GLU | -1 | -1.012 | -0.996 | 43.300 | 6.706 | 6.706 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 131 | GLY | 0 | -0.006 | -0.001 | 44.329 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 132 | LYS | 1 | 0.679 | 0.843 | 43.066 | -7.227 | -7.227 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 133 | ASP | -1 | -0.800 | -0.891 | 41.011 | 7.434 | 7.434 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 134 | LEU | 0 | 0.032 | 0.013 | 37.919 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 135 | MET | 0 | -0.060 | -0.016 | 35.534 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 136 | VAL | 0 | 0.017 | -0.008 | 30.820 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 137 | THR | 0 | -0.037 | -0.011 | 30.212 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 138 | ILE | 0 | 0.035 | 0.029 | 23.834 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 139 | ILE | 0 | -0.049 | -0.033 | 24.074 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | SER | 0 | 0.021 | 0.007 | 19.724 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | ALA | 0 | -0.022 | -0.020 | 18.264 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | MET | 0 | -0.062 | -0.034 | 12.933 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 143 | GLY | 0 | 0.024 | 0.012 | 13.587 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 144 | GLU | -1 | -0.813 | -0.842 | 14.590 | 17.046 | 17.046 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 145 | GLU | -1 | -0.861 | -0.954 | 16.873 | 13.631 | 13.631 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 146 | ALA | 0 | -0.006 | 0.013 | 20.687 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 147 | ALA | 0 | 0.069 | 0.036 | 24.155 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 148 | ILE | 0 | -0.086 | -0.045 | 27.460 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 149 | SER | 0 | -0.056 | -0.031 | 30.101 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 150 | PHE | 0 | 0.085 | 0.052 | 33.489 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 151 | LYS | 1 | 0.845 | 0.925 | 35.923 | -8.170 | -8.170 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 152 | GLU | -1 | -0.823 | -0.903 | 38.625 | 7.537 | 7.537 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 153 | ALA | 0 | 0.005 | 0.006 | 40.727 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 154 | ALA | 0 | 0.004 | -0.015 | 42.407 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 155 | ARG | 1 | 0.935 | 0.973 | 45.222 | -6.603 | -6.603 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 156 | THR | 0 | -0.015 | -0.003 | 46.604 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 157 | ASP | -1 | -0.955 | -0.976 | 46.646 | 6.345 | 6.345 | 0.000 | 0.000 | 0.000 | 0.000 |