![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JLMY9
Calculation Name: 5V3S-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5V3S
Chain ID: A
UniProt ID: A0A0U4
Base Structure: X-ray
Registration Date: 2023-06-21
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 | -1340266.033771 |
---|---|
FMO2-HF: Nuclear repulsion | 1282742.993411 |
FMO2-HF: Total energy | -57523.040361 |
FMO2-MP2: Total energy | -57691.512135 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024544/ligand_interaction/ligand_F024544.png)
Ligand Interaction
![ligand interaction](./Kdata/F024544/ligand_interaction/ligand_interaction_F024544.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:9:GLU)
Summations of interaction energy for
fragment #1(A:9:GLU)
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. |
-37.545 | -32.992 | 0.435 | -1.93 | -3.059 | 0.008 |
Interaction energy analysis for fragmet #1(A:9:GLU)
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 | 11 | SER | 0 | -0.043 | -0.046 | 2.971 | -8.993 | -6.471 | 0.097 | -1.232 | -1.387 | 0.006 |
4 | A | 12 | LYS | 1 | 0.834 | 0.908 | 2.646 | -48.163 | -46.569 | 0.336 | -0.566 | -1.365 | 0.002 |
5 | A | 13 | ILE | 0 | 0.016 | 0.015 | 3.922 | -5.456 | -5.019 | 0.002 | -0.132 | -0.307 | 0.000 |
6 | A | 14 | ARG | 1 | 0.916 | 0.953 | 6.355 | -31.815 | -31.815 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | ALA | 0 | 0.010 | 0.017 | 8.285 | -2.187 | -2.187 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | TYR | 0 | -0.015 | -0.054 | 7.436 | -1.710 | -1.710 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | ALA | 0 | -0.006 | 0.014 | 10.238 | -1.352 | -1.352 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | GLN | 0 | -0.048 | -0.020 | 12.395 | -1.089 | -1.089 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | TRP | 0 | -0.022 | -0.023 | 14.444 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | MET | 0 | -0.004 | 0.018 | 16.459 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | GLU | -1 | -0.815 | -0.916 | 17.584 | 16.564 | 16.564 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | ILE | 0 | 0.003 | 0.000 | 21.185 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | THR | 0 | -0.014 | -0.011 | 24.910 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | ILE | 0 | -0.034 | -0.023 | 27.262 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | PHE | 0 | 0.016 | -0.005 | 30.682 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | VAL | 0 | -0.051 | -0.019 | 33.565 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | VAL | 0 | 0.041 | 0.021 | 36.968 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | ASN | 0 | -0.046 | -0.031 | 40.667 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | SER | 0 | 0.006 | -0.039 | 41.421 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | ASN | 0 | -0.032 | 0.007 | 39.075 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | PHE | 0 | 0.009 | 0.002 | 36.351 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | LYS | 1 | 0.849 | 0.922 | 34.920 | -7.976 | -7.976 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | VAL | 0 | 0.010 | 0.008 | 28.760 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | GLU | -1 | -0.818 | -0.903 | 31.987 | 8.750 | 8.750 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | GLY | 0 | 0.015 | 0.000 | 31.410 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | ALA | 0 | -0.012 | -0.008 | 25.962 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | TYR | 0 | -0.064 | -0.032 | 25.539 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | LEU | 0 | 0.006 | -0.003 | 19.045 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | ARG | 1 | 0.799 | 0.897 | 22.640 | -10.760 | -10.760 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | TRP | 0 | 0.012 | 0.003 | 18.018 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | GLY | 0 | 0.039 | 0.018 | 15.405 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | LYS | 1 | 0.769 | 0.884 | 9.867 | -24.016 | -24.016 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | PHE | 0 | 0.077 | 0.031 | 16.146 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | HIS | 0 | -0.055 | -0.048 | 14.682 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | VAL | 0 | 0.017 | 0.009 | 16.675 | -0.905 | -0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | PRO | 0 | 0.006 | 0.008 | 16.832 | 0.924 | 0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | GLY | 0 | -0.010 | -0.001 | 16.465 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | ASP | -1 | -0.873 | -0.933 | 12.793 | 23.300 | 23.300 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | LYS | 1 | 0.892 | 0.940 | 10.449 | -21.419 | -21.419 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | ASP | -1 | -0.810 | -0.858 | 7.704 | 34.609 | 34.609 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | LYS | 1 | 0.808 | 0.898 | 10.494 | -21.534 | -21.534 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | GLU | -1 | -0.802 | -0.870 | 13.770 | 17.136 | 17.136 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | ILE | 0 | -0.062 | -0.023 | 15.342 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | SER | 0 | 0.010 | -0.004 | 19.171 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | PRO | 0 | 0.068 | 0.013 | 21.624 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | SER | 0 | -0.025 | -0.029 | 24.305 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | GLN | 0 | -0.011 | 0.027 | 21.285 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | ILE | 0 | 0.003 | 0.021 | 22.244 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | ASN | 0 | -0.005 | 0.000 | 26.581 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | GLY | 0 | 0.029 | 0.021 | 29.861 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | THR | 0 | -0.061 | -0.039 | 28.912 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | ILE | 0 | -0.016 | -0.013 | 31.441 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | ILE | 0 | -0.031 | -0.004 | 31.340 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | LYS | 1 | 0.810 | 0.881 | 33.988 | -8.649 | -8.649 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | ASP | -1 | -0.786 | -0.914 | 36.613 | 7.633 | 7.633 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | GLU | -1 | -0.969 | -0.978 | 38.388 | 7.615 | 7.615 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | ASP | -1 | -0.854 | -0.884 | 33.355 | 9.022 | 9.022 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | SER | 0 | -0.075 | -0.067 | 30.446 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | TYR | 0 | 0.021 | 0.019 | 25.842 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | THR | 0 | 0.013 | 0.003 | 22.634 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | ILE | 0 | 0.006 | 0.033 | 22.714 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | ALA | 0 | 0.011 | 0.009 | 18.143 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | SER | 0 | 0.019 | -0.002 | 17.227 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | CYS | 0 | -0.053 | -0.029 | 11.926 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | GLY | 0 | 0.022 | 0.025 | 12.950 | -0.664 | -0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | ARG | 1 | 0.776 | 0.855 | 11.322 | -17.746 | -17.746 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | GLU | -1 | -0.765 | -0.890 | 6.428 | 24.602 | 24.602 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | ASN | 0 | -0.078 | -0.042 | 6.793 | 1.345 | 1.345 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | ALA | 0 | -0.008 | 0.010 | 8.629 | -1.364 | -1.364 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | SER | 0 | -0.029 | -0.002 | 12.406 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | SER | 0 | 0.026 | 0.012 | 14.337 | 0.897 | 0.897 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | GLY | 0 | 0.006 | 0.003 | 15.358 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | THR | 0 | -0.008 | -0.001 | 16.322 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | GLU | -1 | -0.750 | -0.853 | 18.605 | 10.927 | 10.927 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | GLY | 0 | 0.039 | 0.010 | 22.314 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | GLY | 0 | 0.041 | 0.018 | 24.465 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | PHE | 0 | -0.020 | -0.007 | 26.101 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | SER | 0 | -0.004 | -0.002 | 29.437 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | LEU | 0 | -0.014 | 0.003 | 32.534 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | TYR | 0 | 0.024 | 0.009 | 34.859 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | ASP | -1 | -0.737 | -0.806 | 38.194 | 7.257 | 7.257 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | GLY | 0 | 0.023 | 0.013 | 40.943 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | ASP | -1 | -0.908 | -0.958 | 40.749 | 7.258 | 7.258 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | LYS | 1 | 0.829 | 0.916 | 42.816 | -6.675 | -6.675 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | LEU | 0 | -0.005 | 0.004 | 37.028 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | VAL | 0 | -0.026 | -0.007 | 38.228 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | PHE | 0 | -0.013 | -0.028 | 31.838 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | GLU | -1 | -0.769 | -0.854 | 33.582 | 8.151 | 8.151 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | TYR | 0 | -0.071 | -0.072 | 26.132 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | TYR | 0 | -0.064 | -0.049 | 27.357 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | TRP | 0 | -0.002 | -0.008 | 21.190 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | ASP | -1 | -0.840 | -0.927 | 23.411 | 12.222 | 12.222 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | CYS | 0 | -0.049 | -0.007 | 20.138 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | PRO | 0 | 0.088 | 0.062 | 19.138 | 0.951 | 0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | TRP | 0 | -0.023 | -0.016 | 12.984 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | SER | 0 | -0.079 | -0.050 | 17.365 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | GLY | 0 | 0.032 | 0.013 | 20.328 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | SER | 0 | -0.031 | -0.002 | 22.814 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | ASN | 0 | 0.005 | -0.020 | 21.673 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | SER | 0 | 0.006 | 0.017 | 24.589 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | ASP | -1 | -0.760 | -0.865 | 26.582 | 10.710 | 10.710 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | GLU | -1 | -0.855 | -0.908 | 28.968 | 8.295 | 8.295 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | LEU | 0 | -0.055 | -0.036 | 31.666 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | THR | 0 | 0.003 | 0.013 | 34.057 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | VAL | 0 | -0.010 | -0.017 | 37.082 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | LYS | 1 | 0.805 | 0.878 | 38.942 | -7.919 | -7.919 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | ASP | -1 | -0.765 | -0.856 | 41.485 | 6.500 | 6.500 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | LYS | 1 | 0.909 | 0.938 | 41.745 | -7.153 | -7.153 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | GLU | -1 | -0.924 | -0.942 | 44.915 | 6.076 | 6.076 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | ASN | 0 | -0.003 | -0.030 | 46.536 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | TYR | 0 | -0.034 | -0.045 | 41.846 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | THR | 0 | -0.035 | -0.011 | 41.946 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | VAL | 0 | 0.008 | 0.004 | 36.476 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ILE | 0 | -0.037 | -0.016 | 36.509 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | LYS | 1 | 0.854 | 0.933 | 29.547 | -9.865 | -9.865 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | LYS | 1 | 0.846 | 0.913 | 31.574 | -9.017 | -9.017 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | GLY | 0 | 0.092 | 0.051 | 27.906 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | GLY | 0 | 0.041 | 0.018 | 26.229 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | GLY | 0 | -0.010 | -0.007 | 27.267 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | SER | 0 | -0.026 | -0.042 | 27.250 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | PRO | 0 | -0.033 | 0.009 | 24.060 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | SER | 0 | -0.001 | -0.009 | 23.860 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | GLY | 0 | -0.011 | -0.006 | 19.830 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | ALA | 0 | 0.010 | 0.017 | 17.113 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | MET | 0 | -0.036 | 0.013 | 18.986 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | GLY | 0 | -0.009 | 0.001 | 19.854 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | ASN | 0 | -0.011 | -0.022 | 20.845 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | ILE | 0 | -0.021 | -0.014 | 23.306 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | PHE | 0 | -0.020 | -0.012 | 26.290 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | ILE | 0 | -0.003 | -0.004 | 29.271 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | THR | 0 | -0.027 | 0.005 | 32.217 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | VAL | 0 | 0.013 | -0.007 | 35.405 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | VAL | 0 | 0.020 | 0.008 | 38.027 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | LYS | 1 | 0.847 | 0.909 | 41.650 | -7.009 | -7.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | LYS | 1 | 0.771 | 0.893 | 44.202 | -6.668 | -6.668 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | SER | 0 | 0.051 | 0.031 | 47.384 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | LEU | 0 | 0.006 | 0.009 | 49.966 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | GLU | -1 | -0.888 | -0.953 | 53.072 | 5.907 | 5.907 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | HIS | 0 | -0.060 | -0.029 | 48.845 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | HIS | 0 | 0.005 | -0.017 | 46.921 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | HIS | 0 | -0.061 | -0.023 | 52.040 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | HIS | 0 | 0.004 | -0.001 | 50.445 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | HIS | 0 | -0.023 | -0.011 | 52.280 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | HIS | 0 | -0.021 | 0.011 | 55.207 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |