![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JQ369
Calculation Name: 4ZGI-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4ZGI
Chain ID: A
UniProt ID: Q96CG3
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 140 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1403536.642309 |
---|---|
FMO2-HF: Nuclear repulsion | 1344679.275845 |
FMO2-HF: Total energy | -58857.366464 |
FMO2-MP2: Total energy | -59024.84727 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032599/ligand_interaction/ligand_F032599.png)
Ligand Interaction
![ligand interaction](./Kdata/F032599/ligand_interaction/ligand_interaction_F032599.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:10:GLU)
Summations of interaction energy for
fragment #1(A:10: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. |
-34.437 | -29.998 | 1.755 | -2.729 | -3.463 | -0.004 |
Interaction energy analysis for fragmet #1(A:10: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 | 12 | THR | 0 | -0.033 | -0.056 | 2.447 | 3.260 | 7.115 | 1.756 | -2.560 | -3.050 | -0.005 |
4 | A | 13 | VAL | 0 | -0.008 | -0.015 | 4.416 | -1.501 | -1.246 | -0.001 | -0.024 | -0.230 | 0.000 |
5 | A | 14 | THR | 0 | -0.009 | 0.004 | 7.074 | -3.805 | -3.805 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 15 | CYS | 0 | -0.033 | -0.010 | 10.677 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 16 | LEU | 0 | -0.054 | -0.019 | 12.406 | -1.535 | -1.535 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 17 | GLN | 0 | 0.000 | -0.009 | 16.026 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 18 | MET | 0 | -0.031 | -0.018 | 17.929 | -1.049 | -1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 19 | THR | 0 | 0.006 | 0.010 | 21.186 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 20 | VAL | 0 | -0.021 | -0.011 | 23.951 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 21 | TYR | 0 | -0.007 | 0.003 | 26.748 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 22 | HIS | 0 | -0.015 | -0.010 | 30.408 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 23 | PRO | 0 | 0.065 | 0.035 | 33.303 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 24 | GLY | 0 | 0.019 | 0.001 | 36.755 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 25 | GLN | 0 | -0.013 | -0.026 | 30.288 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 26 | LEU | 0 | -0.017 | -0.008 | 32.640 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 27 | GLN | 0 | -0.034 | 0.006 | 35.431 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 28 | CYS | 0 | -0.048 | -0.020 | 36.624 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 29 | GLY | 0 | 0.089 | 0.045 | 34.171 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 30 | ILE | 0 | -0.047 | -0.021 | 31.603 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 31 | PHE | 0 | 0.037 | -0.008 | 28.130 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 32 | GLN | 0 | -0.017 | 0.003 | 27.918 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 33 | SER | 0 | -0.008 | -0.009 | 27.095 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 34 | ILE | 0 | -0.061 | -0.009 | 23.071 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 35 | SER | 0 | -0.004 | -0.013 | 18.282 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 36 | PHE | 0 | 0.003 | -0.027 | 20.139 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 37 | ASN | 0 | -0.045 | -0.002 | 15.656 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 38 | ARG | 1 | 0.851 | 0.918 | 9.863 | -26.751 | -26.751 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 39 | GLU | -1 | -0.854 | -0.905 | 13.062 | 19.873 | 19.873 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 40 | LYS | 1 | 0.866 | 0.927 | 3.861 | -61.831 | -61.502 | 0.000 | -0.145 | -0.183 | 0.001 |
32 | A | 41 | LEU | 0 | 0.001 | -0.004 | 10.263 | -1.065 | -1.065 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 42 | PRO | 0 | 0.071 | 0.044 | 10.986 | 1.936 | 1.936 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 43 | SER | 0 | -0.023 | -0.041 | 12.043 | -2.559 | -2.559 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 44 | SER | 0 | 0.027 | 0.011 | 13.744 | -1.090 | -1.090 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 45 | GLU | -1 | -0.922 | -0.955 | 15.815 | 15.598 | 15.598 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 46 | VAL | 0 | -0.043 | -0.020 | 17.500 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 47 | VAL | 0 | 0.035 | 0.029 | 17.578 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 48 | LYS | 1 | 0.831 | 0.908 | 20.316 | -14.827 | -14.827 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 49 | PHE | 0 | 0.060 | 0.032 | 20.581 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 50 | GLY | 0 | 0.029 | 0.011 | 25.840 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 51 | ARG | 1 | 0.880 | 0.966 | 29.170 | -9.160 | -9.160 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 52 | ASN | 0 | -0.045 | -0.039 | 30.360 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 53 | SER | 0 | 0.091 | 0.033 | 27.884 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 54 | ASN | 0 | -0.063 | -0.024 | 27.106 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 55 | ILE | 0 | -0.031 | -0.020 | 25.612 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 56 | CYS | 0 | -0.109 | -0.034 | 24.405 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 57 | HIS | 0 | 0.042 | 0.033 | 18.561 | -0.821 | -0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 58 | TYR | 0 | 0.020 | 0.016 | 18.081 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 59 | THR | 0 | -0.006 | -0.007 | 23.713 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 60 | PHE | 0 | 0.041 | 0.007 | 25.985 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 61 | GLN | 0 | -0.021 | -0.006 | 30.068 | -0.618 | -0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 62 | ASP | -1 | -0.734 | -0.868 | 33.088 | 8.551 | 8.551 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 63 | LYS | 1 | 0.907 | 0.949 | 35.575 | -8.257 | -8.257 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 64 | GLN | 0 | -0.050 | -0.012 | 37.497 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 65 | VAL | 0 | -0.040 | -0.002 | 31.563 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 66 | SER | 0 | -0.021 | -0.016 | 33.979 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 67 | ARG | 1 | 0.928 | 0.959 | 31.846 | -9.590 | -9.590 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 68 | VAL | 0 | 0.025 | -0.008 | 27.784 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 69 | GLN | 0 | 0.009 | -0.005 | 29.569 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 70 | PHE | 0 | 0.019 | 0.006 | 23.880 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 71 | SER | 0 | -0.028 | -0.015 | 24.268 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 72 | LEU | 0 | 0.002 | -0.002 | 19.751 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 73 | GLN | 0 | -0.037 | -0.023 | 19.903 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 74 | LEU | 0 | 0.028 | 0.020 | 14.133 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 75 | PHE | 0 | -0.011 | -0.002 | 18.014 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 76 | LYS | 1 | 0.974 | 0.994 | 15.161 | -17.037 | -17.037 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 77 | LYS | 1 | 0.857 | 0.945 | 18.347 | -15.053 | -15.053 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 78 | PHE | 0 | -0.027 | -0.015 | 20.975 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 79 | ASN | 0 | -0.021 | -0.023 | 22.792 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 80 | SER | 0 | 0.040 | 0.019 | 18.680 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 81 | SER | 0 | -0.005 | -0.014 | 14.725 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 82 | VAL | 0 | 0.066 | 0.048 | 12.908 | 1.263 | 1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 83 | LEU | 0 | 0.001 | 0.019 | 11.403 | -1.880 | -1.880 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 84 | SER | 0 | -0.046 | -0.017 | 14.977 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 85 | PHE | 0 | 0.062 | 0.026 | 14.648 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 86 | GLU | -1 | -0.776 | -0.851 | 19.778 | 11.708 | 11.708 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 87 | ILE | 0 | -0.011 | 0.002 | 23.042 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 88 | LYS | 1 | 0.942 | 0.953 | 25.189 | -11.915 | -11.915 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 89 | ASN | 0 | -0.004 | 0.006 | 28.065 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 90 | MET | 0 | -0.045 | -0.032 | 28.528 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 91 | SER | 0 | 0.012 | 0.022 | 31.558 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 92 | LYS | 1 | 0.921 | 0.955 | 34.652 | -8.359 | -8.359 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 93 | LYS | 1 | 0.970 | 0.979 | 38.264 | -7.761 | -7.761 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 94 | THR | 0 | 0.015 | 0.017 | 35.879 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 95 | ASN | 0 | 0.013 | -0.003 | 36.276 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 96 | LEU | 0 | -0.050 | -0.014 | 28.744 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 97 | ILE | 0 | 0.012 | 0.007 | 32.994 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 98 | VAL | 0 | -0.017 | -0.010 | 27.982 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 99 | ASP | -1 | -0.791 | -0.906 | 29.144 | 10.780 | 10.780 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 100 | SER | 0 | -0.036 | -0.017 | 31.902 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 101 | ARG | 1 | 0.923 | 0.966 | 32.480 | -10.019 | -10.019 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 102 | GLU | -1 | -0.844 | -0.912 | 34.251 | 8.357 | 8.357 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 103 | LEU | 0 | -0.043 | -0.032 | 30.109 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 104 | GLY | 0 | 0.087 | 0.048 | 34.473 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 105 | TYR | 0 | -0.013 | -0.031 | 34.815 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 106 | LEU | 0 | -0.051 | -0.029 | 32.359 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 107 | ASN | 0 | -0.029 | 0.012 | 33.139 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 108 | LYS | 1 | 0.827 | 0.880 | 26.938 | -11.542 | -11.542 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 109 | MET | 0 | -0.034 | -0.011 | 27.839 | -0.616 | -0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 110 | ASP | -1 | -0.779 | -0.895 | 23.540 | 13.860 | 13.860 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 111 | LEU | 0 | -0.032 | -0.018 | 20.800 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 112 | PRO | 0 | -0.022 | -0.014 | 22.597 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 113 | TYR | 0 | -0.024 | -0.046 | 17.054 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 114 | ARG | 1 | 0.817 | 0.898 | 20.885 | -11.724 | -11.724 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 115 | CYS | 0 | -0.041 | -0.001 | 23.583 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 116 | MET | 0 | -0.028 | -0.005 | 26.226 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 117 | VAL | 0 | 0.008 | 0.000 | 26.022 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 118 | ARG | 1 | 0.974 | 0.992 | 28.764 | -9.104 | -9.104 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 119 | PHE | 0 | 0.034 | 0.008 | 29.135 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 120 | GLY | 0 | -0.001 | 0.007 | 33.783 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 121 | GLU | -1 | -0.907 | -0.950 | 36.165 | 8.158 | 8.158 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 122 | TYR | 0 | -0.117 | -0.095 | 30.503 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 123 | GLN | 0 | -0.002 | -0.004 | 30.632 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 124 | PHE | 0 | 0.023 | -0.012 | 24.655 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 125 | LEU | 0 | -0.014 | 0.007 | 24.363 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 126 | MET | 0 | -0.008 | -0.004 | 21.663 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 127 | GLU | -1 | -0.799 | -0.904 | 19.879 | 12.979 | 12.979 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 128 | LYS | 1 | 0.784 | 0.892 | 15.432 | -17.997 | -17.997 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 129 | GLU | -1 | -0.867 | -0.916 | 12.083 | 20.864 | 20.864 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 130 | ASP | -1 | -0.727 | -0.856 | 12.753 | 20.162 | 20.162 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 131 | GLY | 0 | 0.017 | 0.004 | 8.922 | 1.116 | 1.116 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 132 | GLU | -1 | -0.884 | -0.912 | 6.544 | 31.361 | 31.361 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 133 | SER | 0 | -0.034 | -0.014 | 5.518 | -2.360 | -2.360 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 134 | LEU | 0 | -0.043 | -0.037 | 7.450 | -4.371 | -4.371 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 135 | GLU | -1 | -0.895 | -0.922 | 7.275 | 26.339 | 26.339 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 136 | PHE | 0 | -0.022 | -0.018 | 6.780 | -2.275 | -2.275 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 137 | PHE | 0 | -0.036 | -0.025 | 9.019 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 138 | GLU | -1 | -0.802 | -0.894 | 6.923 | 39.702 | 39.702 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 139 | THR | 0 | 0.004 | 0.007 | 10.992 | -1.958 | -1.958 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 140 | GLN | 0 | -0.018 | -0.020 | 14.505 | 1.547 | 1.547 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 141 | PHE | 0 | 0.028 | 0.018 | 16.472 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 142 | ILE | 0 | 0.017 | 0.010 | 19.165 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 143 | LEU | 0 | 0.005 | 0.006 | 22.353 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 144 | SER | 0 | 0.021 | -0.003 | 26.042 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 145 | PRO | 0 | -0.019 | -0.010 | 28.337 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 146 | ARG | 1 | 0.950 | 0.968 | 31.354 | -9.732 | -9.732 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 147 | SER | 0 | 0.030 | 0.034 | 31.868 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 148 | LEU | 0 | 0.025 | 0.015 | 28.688 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 149 | LEU | 0 | -0.044 | -0.027 | 32.236 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |