![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5JJLZ
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 | OptHSide |
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 | -1162034.30399 |
---|---|
FMO2-HF: Nuclear repulsion | 1104907.718318 |
FMO2-HF: Total energy | -57126.585671 |
FMO2-MP2: Total energy | -57288.002551 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033766/ligand_interaction/ligand_F033766.png)
Ligand Interaction
![ligand interaction](./Kdata/F033766/ligand_interaction/ligand_interaction_F033766.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. |
59.585 | 61.704 | -0.012 | -1.088 | -1.018 | 0.003 |
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 | 0.059 | 0.028 | 3.871 | 3.125 | 5.244 | -0.012 | -1.088 | -1.018 | 0.003 |
4 | A | 15 | SER | 0 | 0.020 | -0.017 | 6.369 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 16 | SER | 0 | -0.088 | -0.022 | 9.034 | -2.175 | -2.175 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 17 | ALA | 0 | -0.076 | -0.012 | 12.448 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 18 | THR | 0 | -0.007 | -0.041 | 13.759 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 19 | TYR | 0 | 0.027 | -0.015 | 16.196 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | PRO | 0 | 0.011 | 0.036 | 16.181 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 21 | MET | 0 | 0.018 | 0.014 | 18.989 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | GLN | 0 | 0.011 | 0.018 | 21.879 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | CYS | 0 | -0.065 | -0.010 | 23.203 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | SER | 0 | -0.039 | -0.037 | 24.687 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | ALA | 0 | -0.071 | -0.012 | 26.713 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | LEU | 0 | 0.022 | 0.019 | 23.277 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | ARG | 1 | 1.007 | 0.991 | 27.834 | -9.077 | -9.077 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | LYS | 1 | 0.885 | 0.917 | 29.541 | -8.515 | -8.515 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | ASN | 0 | -0.069 | -0.045 | 30.298 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | GLY | 0 | 0.046 | 0.046 | 27.574 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | PHE | 0 | 0.031 | 0.008 | 23.030 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | VAL | 0 | 0.011 | -0.029 | 20.200 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | VAL | 0 | 0.031 | 0.021 | 14.255 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | ILE | 0 | -0.047 | -0.018 | 17.328 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | LYS | 1 | 0.836 | 0.898 | 14.702 | -14.251 | -14.251 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | SER | 0 | 0.020 | 0.006 | 10.250 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | ARG | 1 | 0.871 | 0.928 | 13.285 | -15.453 | -15.453 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | PRO | 0 | -0.001 | 0.024 | 16.549 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | CYS | 0 | 0.001 | 0.030 | 19.109 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | LYS | 1 | 0.896 | 0.954 | 22.466 | -10.352 | -10.352 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | ILE | 0 | -0.042 | -0.017 | 24.807 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | VAL | 0 | -0.007 | 0.000 | 27.525 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | ASP | -1 | -0.903 | -0.968 | 29.863 | 8.417 | 8.417 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | MET | 0 | -0.003 | 0.014 | 28.589 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | SER | 0 | 0.017 | 0.023 | 30.679 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | THR | 0 | 0.019 | -0.018 | 31.157 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | SER | 0 | -0.012 | 0.026 | 32.217 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | LYS | 1 | 1.028 | 0.998 | 33.301 | -7.373 | -7.373 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | THR | 0 | -0.054 | -0.035 | 31.718 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | GLY | 0 | 0.076 | 0.038 | 31.760 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | LYS | 1 | 0.944 | 0.990 | 32.741 | -7.756 | -7.756 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | HIS | 0 | 0.017 | 0.027 | 34.685 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | GLY | 0 | 0.043 | 0.006 | 34.925 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | HIS | 0 | -0.058 | -0.039 | 30.152 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | ALA | 0 | 0.060 | 0.018 | 31.384 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | LYS | 1 | 0.860 | 0.953 | 27.840 | -9.491 | -9.491 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | VAL | 0 | 0.056 | 0.027 | 26.670 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | HIS | 0 | -0.088 | -0.043 | 26.508 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | LEU | 0 | 0.013 | -0.006 | 23.448 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | VAL | 0 | -0.010 | -0.004 | 25.752 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | ALA | 0 | 0.011 | -0.006 | 24.034 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | ILE | 0 | 0.031 | 0.044 | 24.901 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | ASP | -1 | -0.770 | -0.891 | 21.217 | 13.474 | 13.474 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | ILE | 0 | -0.052 | -0.048 | 21.077 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | PHE | 0 | 0.034 | 0.027 | 18.674 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | THR | 0 | -0.060 | -0.042 | 22.119 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | GLY | 0 | 0.066 | 0.027 | 24.538 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | LYS | 1 | 0.903 | 0.941 | 23.057 | -11.890 | -11.890 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | LYS | 1 | 0.879 | 0.930 | 24.035 | -9.591 | -9.591 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | LEU | 0 | -0.006 | -0.003 | 19.523 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | GLU | -1 | -0.843 | -0.900 | 23.423 | 9.702 | 9.702 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | ASP | -1 | -0.822 | -0.919 | 20.200 | 14.178 | 14.178 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | LEU | 0 | -0.024 | -0.002 | 23.002 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | SER | 0 | 0.031 | 0.022 | 21.471 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | PRO | 0 | -0.028 | -0.028 | 22.963 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | SER | 0 | 0.017 | -0.018 | 25.145 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | THR | 0 | -0.008 | -0.017 | 26.367 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | HIS | 0 | 0.048 | 0.023 | 18.219 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | ASN | 0 | 0.042 | 0.018 | 19.430 | -0.888 | -0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | MET | 0 | -0.018 | 0.006 | 17.860 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | GLU | -1 | -0.836 | -0.905 | 13.683 | 20.700 | 20.700 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | VAL | 0 | -0.055 | -0.025 | 17.396 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 83 | PRO | 0 | 0.018 | 0.027 | 17.897 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 84 | VAL | 0 | -0.024 | -0.021 | 18.675 | -0.775 | -0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | VAL | 0 | 0.013 | 0.003 | 20.498 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 86 | LYS | 1 | 0.936 | 0.975 | 19.530 | -15.649 | -15.649 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | ARG | 1 | 0.885 | 0.937 | 24.590 | -10.974 | -10.974 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | ASN | 0 | 0.008 | 0.010 | 25.497 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | GLU | -1 | -0.852 | -0.942 | 28.687 | 9.839 | 9.839 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | TYR | 0 | -0.004 | 0.015 | 26.171 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | GLN | 0 | -0.005 | -0.001 | 31.833 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | LEU | 0 | 0.051 | 0.013 | 32.670 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | LEU | 0 | -0.062 | -0.037 | 34.364 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | ASP | -1 | -0.842 | -0.929 | 34.541 | 8.132 | 8.132 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | ILE | 0 | -0.049 | 0.002 | 32.851 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | ASP | -1 | -0.961 | -0.961 | 31.907 | 9.103 | 9.103 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | ASP | -1 | -0.906 | -0.965 | 31.759 | 9.730 | 9.730 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | GLY | 0 | -0.023 | -0.039 | 28.821 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | PHE | 0 | -0.069 | -0.084 | 27.057 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | LEU | 0 | -0.071 | 0.022 | 27.572 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | SER | 0 | 0.074 | 0.044 | 29.488 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | LEU | 0 | -0.096 | -0.070 | 27.876 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | MET | 0 | -0.013 | 0.023 | 31.058 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | ASN | 0 | -0.044 | -0.046 | 29.057 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | MET | 0 | -0.034 | -0.032 | 32.247 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | ASP | -1 | -1.010 | -0.993 | 31.273 | 9.885 | 9.885 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | GLY | 0 | 0.021 | 0.009 | 31.323 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | ASP | -1 | -0.944 | -0.984 | 28.730 | 10.424 | 10.424 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | THR | 0 | -0.021 | 0.019 | 25.924 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | LYS | 1 | 0.704 | 0.812 | 22.550 | -13.612 | -13.612 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 111 | ASP | -1 | -0.911 | -0.932 | 24.346 | 11.911 | 11.911 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 112 | ASP | -1 | -0.834 | -0.921 | 21.578 | 13.633 | 13.633 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 113 | VAL | 0 | -0.013 | -0.012 | 22.752 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | LYS | 1 | 0.909 | 0.927 | 23.551 | -12.050 | -12.050 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | ALA | 0 | -0.058 | -0.036 | 26.058 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 116 | PRO | 0 | 0.083 | 0.037 | 27.853 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 117 | GLU | -1 | -0.855 | -0.931 | 26.862 | 11.424 | 11.424 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 118 | GLY | 0 | -0.043 | -0.065 | 30.229 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 119 | GLU | -1 | -0.914 | -0.962 | 33.389 | 8.585 | 8.585 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 120 | LEU | 0 | -0.003 | 0.016 | 31.305 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 121 | GLY | 0 | -0.023 | 0.041 | 33.625 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 122 | ASP | -1 | -0.893 | -0.939 | 34.295 | 8.339 | 8.339 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 123 | SER | 0 | 0.007 | -0.015 | 37.335 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 124 | LEU | 0 | -0.084 | -0.021 | 32.725 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 125 | GLN | 0 | 0.011 | -0.014 | 34.766 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 126 | THR | 0 | -0.007 | -0.028 | 38.197 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 127 | ALA | 0 | 0.008 | 0.018 | 39.643 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 128 | PHE | 0 | -0.062 | 0.018 | 38.372 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 129 | ASP | -1 | -0.858 | -0.951 | 40.875 | 7.646 | 7.646 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 130 | GLU | -1 | -1.113 | -1.030 | 43.177 | 6.605 | 6.605 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 131 | GLY | 0 | -0.038 | -0.061 | 44.498 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 132 | LYS | 1 | 0.708 | 0.854 | 42.881 | -7.168 | -7.168 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 133 | ASP | -1 | -0.772 | -0.842 | 40.708 | 7.487 | 7.487 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 134 | LEU | 0 | 0.056 | 0.028 | 37.359 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 135 | MET | 0 | -0.054 | -0.015 | 35.170 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 136 | VAL | 0 | 0.040 | 0.009 | 30.384 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 137 | THR | 0 | -0.026 | -0.004 | 30.057 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 138 | ILE | 0 | 0.020 | 0.013 | 23.785 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 139 | ILE | 0 | -0.048 | -0.031 | 23.969 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | SER | 0 | 0.008 | -0.024 | 20.224 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | ALA | 0 | 0.002 | 0.011 | 17.643 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | MET | 0 | -0.083 | -0.036 | 13.232 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 143 | GLY | 0 | -0.004 | 0.007 | 13.621 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 144 | GLU | -1 | -0.826 | -0.889 | 14.591 | 15.982 | 15.982 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 145 | GLU | -1 | -0.822 | -0.923 | 16.639 | 13.815 | 13.815 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 146 | ALA | 0 | 0.015 | 0.005 | 20.390 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 147 | ALA | 0 | 0.043 | 0.038 | 23.889 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 148 | ILE | 0 | -0.071 | -0.043 | 27.522 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 149 | SER | 0 | -0.043 | -0.018 | 29.938 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 150 | PHE | 0 | 0.079 | 0.057 | 33.039 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 151 | LYS | 1 | 0.845 | 0.922 | 35.776 | -8.264 | -8.264 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 152 | GLU | -1 | -0.841 | -0.931 | 38.748 | 7.523 | 7.523 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 153 | ALA | 0 | -0.026 | -0.009 | 41.407 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 154 | ALA | 0 | -0.010 | -0.016 | 42.559 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 155 | ARG | 1 | 0.941 | 0.982 | 45.497 | -6.592 | -6.592 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 156 | THR | 0 | -0.023 | -0.028 | 46.800 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 157 | ASP | -1 | -0.942 | -0.955 | 46.647 | 6.327 | 6.327 | 0.000 | 0.000 | 0.000 | 0.000 |