![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4JJMN
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 | 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 | 146 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1161216.211868 |
---|---|
FMO2-HF: Nuclear repulsion | 1104091.468817 |
FMO2-HF: Total energy | -57124.743051 |
FMO2-MP2: Total energy | -57286.299785 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033767/ligand_interaction/ligand_F033767.png)
Ligand Interaction
![ligand interaction](./Kdata/F033767/ligand_interaction/ligand_interaction_F033767.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. |
60.557 | 62.965 | 0.02 | -1.101 | -1.327 | 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 | 0.067 | 0.032 | 3.687 | 3.681 | 6.089 | 0.020 | -1.101 | -1.327 | 0.005 |
4 | A | 15 | SER | 0 | -0.016 | -0.039 | 6.209 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 16 | SER | 0 | -0.069 | -0.005 | 8.877 | -2.363 | -2.363 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 17 | ALA | 0 | -0.008 | 0.090 | 12.285 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 18 | THR | 0 | 0.010 | -0.091 | 13.587 | 0.862 | 0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 19 | TYR | 0 | 0.001 | -0.020 | 16.022 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | PRO | 0 | 0.007 | 0.031 | 16.227 | -0.664 | -0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 21 | MET | 0 | 0.014 | 0.009 | 18.955 | -0.763 | -0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | GLN | 0 | 0.001 | 0.013 | 21.846 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | CYS | 0 | -0.028 | 0.009 | 23.279 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | SER | 0 | -0.063 | -0.052 | 24.656 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | ALA | 0 | -0.066 | -0.002 | 26.709 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | LEU | 0 | 0.025 | 0.017 | 23.618 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | ARG | 1 | 1.019 | 0.997 | 27.798 | -9.136 | -9.136 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | LYS | 1 | 0.931 | 0.956 | 29.504 | -8.465 | -8.465 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | ASN | 0 | -0.087 | -0.057 | 30.310 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | GLY | 0 | 0.050 | 0.041 | 27.536 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | PHE | 0 | 0.028 | 0.006 | 22.933 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | VAL | 0 | 0.019 | -0.025 | 20.057 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | VAL | 0 | 0.022 | 0.017 | 14.201 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | ILE | 0 | -0.016 | 0.002 | 17.292 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | LYS | 1 | 0.918 | 0.941 | 14.680 | -14.283 | -14.283 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | SER | 0 | 0.019 | 0.005 | 10.050 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | ARG | 1 | 0.948 | 0.990 | 13.250 | -15.057 | -15.057 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | PRO | 0 | 0.006 | 0.030 | 16.512 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | CYS | 0 | -0.018 | 0.011 | 19.070 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | LYS | 1 | 0.918 | 0.976 | 22.427 | -10.314 | -10.314 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | ILE | 0 | -0.045 | -0.021 | 24.558 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | VAL | 0 | -0.003 | -0.002 | 27.487 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | ASP | -1 | -0.962 | -1.010 | 29.825 | 8.579 | 8.579 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | MET | 0 | -0.001 | 0.011 | 28.383 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | SER | 0 | 0.006 | 0.024 | 30.652 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | THR | 0 | 0.019 | -0.022 | 31.127 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | SER | 0 | -0.018 | 0.022 | 32.186 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | LYS | 1 | 1.021 | 0.996 | 33.276 | -7.408 | -7.408 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | THR | 0 | -0.076 | -0.056 | 31.405 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | GLY | 0 | 0.083 | 0.047 | 31.741 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | LYS | 1 | 0.939 | 0.992 | 32.725 | -7.799 | -7.799 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | HIS | 0 | 0.015 | 0.020 | 34.667 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | GLY | 0 | 0.026 | -0.004 | 34.916 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | HIS | 0 | -0.047 | -0.035 | 29.645 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | ALA | 0 | 0.096 | 0.035 | 31.365 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | LYS | 1 | 0.890 | 1.025 | 27.605 | -9.704 | -9.704 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | VAL | 0 | 0.036 | 0.019 | 26.593 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | HIS | 0 | -0.069 | -0.025 | 26.480 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | LEU | 0 | 0.009 | -0.009 | 23.325 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | VAL | 0 | 0.008 | 0.013 | 25.720 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | ALA | 0 | 0.010 | -0.011 | 24.071 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | ILE | 0 | 0.008 | 0.040 | 24.867 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | ASP | -1 | -0.698 | -0.801 | 21.171 | 13.292 | 13.292 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | ILE | 0 | -0.069 | -0.068 | 20.959 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | PHE | 0 | 0.034 | 0.018 | 18.890 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | THR | 0 | -0.103 | -0.095 | 22.464 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | GLY | 0 | 0.065 | 0.021 | 24.561 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | LYS | 1 | 0.907 | 0.939 | 23.334 | -11.731 | -11.731 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | LYS | 1 | 0.964 | 0.980 | 24.002 | -9.393 | -9.393 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | LEU | 0 | -0.031 | -0.015 | 19.451 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | GLU | -1 | -0.942 | -0.969 | 23.359 | 9.799 | 9.799 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | ASP | -1 | -0.837 | -0.940 | 20.932 | 13.954 | 13.954 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | LEU | 0 | -0.055 | -0.023 | 22.926 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | SER | 0 | 0.044 | 0.032 | 21.191 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | PRO | 0 | -0.058 | -0.038 | 23.072 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | SER | 0 | 0.013 | -0.072 | 25.119 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | THR | 0 | -0.024 | -0.023 | 26.345 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | HIS | 0 | 0.060 | 0.024 | 18.198 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | ASN | 0 | 0.037 | 0.018 | 19.478 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | MET | 0 | -0.020 | 0.008 | 17.397 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | GLU | -1 | -0.888 | -0.950 | 13.273 | 21.023 | 21.023 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | VAL | 0 | -0.041 | -0.018 | 17.361 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 83 | PRO | 0 | 0.011 | 0.029 | 17.721 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 84 | VAL | 0 | -0.030 | -0.023 | 18.482 | -0.802 | -0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | VAL | 0 | 0.007 | 0.001 | 20.335 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 86 | LYS | 1 | 0.899 | 0.948 | 20.080 | -15.217 | -15.217 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | ARG | 1 | 0.942 | 0.967 | 24.435 | -10.863 | -10.863 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | ASN | 0 | 0.016 | 0.008 | 25.227 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | GLU | -1 | -0.890 | -0.954 | 28.548 | 9.876 | 9.876 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | TYR | 0 | 0.017 | 0.035 | 26.391 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | GLN | 0 | -0.001 | -0.001 | 31.715 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | LEU | 0 | 0.044 | 0.004 | 32.418 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | LEU | 0 | -0.065 | -0.032 | 34.289 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | ASP | -1 | -0.877 | -0.969 | 34.465 | 8.304 | 8.304 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | ILE | 0 | -0.044 | 0.042 | 33.070 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | ASP | -1 | -0.925 | -0.957 | 31.847 | 9.084 | 9.084 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | ASP | -1 | -0.902 | -0.959 | 31.743 | 9.755 | 9.755 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | GLY | 0 | -0.039 | -0.060 | 28.773 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | PHE | 0 | -0.072 | -0.085 | 27.190 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | LEU | 0 | -0.071 | 0.020 | 27.508 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | SER | 0 | 0.096 | 0.062 | 29.396 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | LEU | 0 | -0.096 | -0.072 | 27.805 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | MET | 0 | -0.013 | 0.021 | 30.968 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | ASN | 0 | -0.045 | -0.063 | 29.309 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | MET | 0 | -0.014 | -0.024 | 31.937 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | ASP | -1 | -0.986 | -0.982 | 32.045 | 9.723 | 9.723 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | GLY | 0 | -0.004 | -0.010 | 31.220 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | ASP | -1 | -0.940 | -0.964 | 28.701 | 10.535 | 10.535 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | THR | 0 | -0.025 | 0.022 | 25.655 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | LYS | 1 | 0.803 | 0.878 | 24.233 | -12.696 | -12.696 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 111 | ASP | -1 | -0.928 | -0.940 | 24.214 | 11.838 | 11.838 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 112 | ASP | -1 | -0.862 | -0.948 | 21.496 | 13.757 | 13.757 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 113 | VAL | 0 | 0.002 | -0.002 | 22.676 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | LYS | 1 | 0.997 | 0.974 | 23.303 | -12.379 | -12.379 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | ALA | 0 | -0.050 | -0.031 | 25.925 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 116 | PRO | 0 | 0.053 | 0.032 | 27.769 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 117 | GLU | -1 | -0.900 | -0.970 | 26.158 | 11.426 | 11.426 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 118 | GLY | 0 | -0.036 | -0.067 | 30.148 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 119 | GLU | -1 | -0.928 | -0.971 | 33.303 | 8.560 | 8.560 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 120 | LEU | 0 | 0.053 | 0.040 | 31.111 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 121 | GLY | 0 | -0.075 | 0.032 | 33.538 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 122 | ASP | -1 | -0.942 | -0.967 | 34.213 | 8.133 | 8.133 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 123 | SER | 0 | -0.017 | -0.029 | 36.638 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 124 | LEU | 0 | -0.051 | -0.014 | 32.737 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 125 | GLN | 0 | 0.027 | -0.008 | 34.947 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 126 | THR | 0 | -0.009 | -0.018 | 38.120 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 127 | ALA | 0 | -0.018 | 0.034 | 39.610 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 128 | PHE | 0 | -0.046 | -0.003 | 37.354 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 129 | ASP | -1 | -0.865 | -0.959 | 40.910 | 7.682 | 7.682 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 130 | GLU | -1 | -1.125 | -1.026 | 43.105 | 6.714 | 6.714 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 131 | GLY | 0 | -0.038 | -0.064 | 44.420 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 132 | LYS | 1 | 0.820 | 0.937 | 43.063 | -7.145 | -7.145 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 133 | ASP | -1 | -0.817 | -0.880 | 40.607 | 7.509 | 7.509 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 134 | LEU | 0 | -0.008 | -0.007 | 37.517 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 135 | MET | 0 | -0.058 | -0.013 | 34.807 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 136 | VAL | 0 | 0.040 | 0.011 | 30.331 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 137 | THR | 0 | -0.047 | -0.017 | 30.136 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 138 | ILE | 0 | 0.040 | 0.017 | 23.921 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 139 | ILE | 0 | -0.044 | -0.038 | 23.672 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | SER | 0 | 0.011 | 0.000 | 20.047 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | ALA | 0 | 0.005 | 0.016 | 17.340 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | MET | 0 | -0.100 | -0.051 | 13.103 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 143 | GLY | 0 | -0.013 | -0.003 | 13.495 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 144 | GLU | -1 | -0.907 | -0.944 | 14.461 | 15.486 | 15.486 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 145 | GLU | -1 | -0.889 | -0.958 | 16.527 | 14.669 | 14.669 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 146 | ALA | 0 | 0.017 | -0.002 | 20.274 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 147 | ALA | 0 | 0.029 | 0.038 | 23.780 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 148 | ILE | 0 | -0.056 | -0.037 | 27.445 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 149 | SER | 0 | -0.068 | -0.036 | 29.816 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 150 | PHE | 0 | 0.110 | 0.063 | 32.920 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 151 | LYS | 1 | 0.850 | 0.947 | 35.659 | -8.558 | -8.558 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 152 | GLU | -1 | -0.852 | -0.943 | 38.626 | 7.498 | 7.498 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 153 | ALA | 0 | -0.006 | -0.005 | 41.247 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 154 | ALA | 0 | -0.011 | -0.017 | 42.436 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 155 | ARG | 1 | 0.976 | 0.994 | 45.338 | -6.637 | -6.637 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 156 | THR | 0 | -0.035 | -0.032 | 46.678 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 157 | ASP | -1 | -0.959 | -0.961 | 46.391 | 6.303 | 6.303 | 0.000 | 0.000 | 0.000 | 0.000 |