![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 9MYV2
Calculation Name: 1VI5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1VI5
Chain ID: A
UniProt ID: O29132
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 198 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2282290.766921 |
---|---|
FMO2-HF: Nuclear repulsion | 2205431.851693 |
FMO2-HF: Total energy | -76858.915228 |
FMO2-MP2: Total energy | -77086.42044 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039343/ligand_interaction/ligand_F039343.png)
Ligand Interaction
![ligand interaction](./Kdata/F039343/ligand_interaction/ligand_interaction_F039343.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:5:GLU)
Summations of interaction energy for
fragment #1(A:5: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. |
-51.904 | -47.945 | 0.065 | -2.083 | -1.941 | 0.014 |
Interaction energy analysis for fragmet #1(A:5: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 | 7 | GLU | -1 | -0.891 | -0.942 | 3.769 | 23.670 | 25.817 | 0.034 | -1.055 | -1.126 | 0.005 |
4 | A | 8 | TYR | 0 | -0.025 | -0.002 | 5.401 | -0.825 | -0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 9 | LEU | 0 | -0.053 | -0.029 | 9.588 | -1.445 | -1.445 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | VAL | 0 | 0.009 | 0.008 | 12.622 | -2.013 | -2.013 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | PRO | 0 | 0.044 | 0.031 | 10.912 | 2.233 | 2.233 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | PRO | 0 | 0.019 | -0.006 | 8.148 | -1.219 | -1.219 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | ASP | -1 | -0.871 | -0.942 | 11.203 | 19.145 | 19.145 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ASP | -1 | -0.844 | -0.919 | 14.395 | 15.853 | 15.853 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | TYR | 0 | -0.048 | -0.066 | 12.188 | -1.679 | -1.679 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | LEU | 0 | -0.049 | -0.029 | 12.620 | -0.972 | -0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | ALA | 0 | 0.003 | -0.004 | 16.381 | -0.917 | -0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | ALA | 0 | -0.021 | -0.011 | 18.929 | -0.827 | -0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | GLY | 0 | -0.006 | -0.001 | 19.368 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | VAL | 0 | -0.012 | -0.006 | 16.162 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | HIS | 0 | 0.050 | 0.032 | 15.647 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | ILE | 0 | -0.087 | -0.031 | 17.646 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | GLY | 0 | 0.058 | 0.038 | 21.144 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | THR | 0 | 0.013 | -0.008 | 23.004 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | GLN | 0 | 0.000 | -0.024 | 25.754 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | ILE | 0 | -0.004 | 0.006 | 27.797 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | LYS | 1 | 0.923 | 0.987 | 21.276 | -13.877 | -13.877 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | THR | 0 | 0.003 | -0.002 | 25.861 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | GLY | 0 | 0.005 | -0.008 | 25.084 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | ASP | -1 | -0.814 | -0.888 | 24.177 | 12.567 | 12.567 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | MET | 0 | 0.025 | 0.012 | 20.715 | 0.979 | 0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | LYS | 1 | 0.930 | 0.974 | 20.226 | -13.955 | -13.955 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | LYS | 1 | 0.867 | 0.941 | 17.216 | -15.235 | -15.235 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | PHE | 0 | 0.025 | 0.000 | 15.492 | 1.345 | 1.345 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | ILE | 0 | -0.041 | -0.005 | 16.892 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | PHE | 0 | 0.014 | 0.025 | 11.719 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | LYS | 1 | 0.929 | 0.971 | 15.570 | -15.133 | -15.133 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | VAL | 0 | 0.020 | -0.004 | 18.248 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | ARG | 1 | 0.841 | 0.900 | 20.468 | -12.602 | -12.602 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | GLN | 0 | 0.028 | 0.006 | 22.550 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | ASP | -1 | -0.799 | -0.870 | 24.994 | 11.670 | 11.670 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | GLY | 0 | 0.036 | 0.027 | 26.306 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | LEU | 0 | -0.057 | -0.014 | 24.311 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | TYR | 0 | 0.000 | -0.017 | 21.794 | 0.715 | 0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | VAL | 0 | -0.028 | -0.009 | 15.890 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | LEU | 0 | -0.025 | -0.021 | 17.321 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | ASP | -1 | -0.842 | -0.928 | 11.087 | 28.442 | 28.442 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | ILE | 0 | 0.064 | 0.024 | 11.059 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | ARG | 1 | 0.824 | 0.929 | 3.157 | -63.773 | -61.961 | 0.031 | -1.028 | -0.815 | 0.009 |
46 | A | 50 | LYS | 1 | 0.865 | 0.920 | 9.647 | -29.174 | -29.174 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | LEU | 0 | -0.004 | 0.010 | 12.293 | -0.896 | -0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | ASP | -1 | -0.696 | -0.795 | 10.441 | 27.443 | 27.443 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | GLU | -1 | -0.798 | -0.895 | 8.122 | 35.942 | 35.942 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | ARG | 1 | 0.858 | 0.914 | 11.796 | -19.836 | -19.836 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | ILE | 0 | 0.020 | 0.016 | 15.284 | -1.334 | -1.334 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | ARG | 1 | 0.837 | 0.902 | 9.425 | -31.655 | -31.655 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | VAL | 0 | -0.040 | -0.019 | 14.705 | -1.040 | -1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | ALA | 0 | 0.015 | 0.001 | 17.037 | -1.027 | -1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | ALA | 0 | 0.031 | 0.019 | 18.860 | -0.882 | -0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | LYS | 1 | 0.963 | 0.982 | 18.772 | -16.579 | -16.579 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | PHE | 0 | -0.038 | -0.013 | 20.614 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | LEU | 0 | 0.040 | 0.009 | 22.757 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | SER | 0 | -0.066 | -0.045 | 23.497 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | ARG | 1 | 0.892 | 0.946 | 24.212 | -12.802 | -12.802 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | TYR | 0 | -0.006 | 0.017 | 27.236 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | GLU | -1 | -0.846 | -0.908 | 30.441 | 8.844 | 8.844 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | PRO | 0 | -0.005 | -0.017 | 32.252 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | SER | 0 | 0.026 | 0.007 | 33.310 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | LYS | 1 | 0.806 | 0.902 | 34.099 | -8.840 | -8.840 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | ILE | 0 | -0.016 | -0.004 | 28.636 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | LEU | 0 | 0.005 | 0.013 | 32.193 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | LEU | 0 | -0.042 | -0.018 | 28.575 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | VAL | 0 | -0.034 | -0.021 | 31.698 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | ALA | 0 | 0.010 | -0.007 | 31.888 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | ALA | 0 | 0.027 | 0.022 | 33.681 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | ARG | 1 | 0.791 | 0.889 | 29.459 | -10.929 | -10.929 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | GLN | 0 | 0.058 | 0.022 | 33.729 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | TYR | 0 | -0.029 | -0.027 | 30.608 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | ALA | 0 | 0.020 | 0.016 | 30.124 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | HIS | 0 | -0.014 | -0.010 | 31.063 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | LYS | 1 | 0.802 | 0.899 | 32.048 | -9.639 | -9.639 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | PRO | 0 | 0.004 | 0.008 | 27.619 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | VAL | 0 | 0.036 | 0.023 | 29.549 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | GLN | 0 | 0.010 | 0.019 | 31.030 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | MET | 0 | -0.018 | -0.012 | 30.383 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | PHE | 0 | 0.016 | -0.005 | 24.842 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | SER | 0 | 0.000 | -0.009 | 29.161 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | LYS | 1 | 0.867 | 0.947 | 32.301 | -9.486 | -9.486 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | VAL | 0 | -0.032 | -0.002 | 27.468 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | VAL | 0 | -0.015 | -0.005 | 27.130 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | GLY | 0 | 0.034 | 0.016 | 30.045 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | SER | 0 | -0.034 | -0.007 | 31.266 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | ASP | -1 | -0.757 | -0.869 | 33.303 | 8.310 | 8.310 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | TYR | 0 | -0.071 | -0.046 | 34.163 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | ILE | 0 | 0.019 | 0.020 | 35.810 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | VAL | 0 | -0.013 | -0.010 | 35.124 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | GLY | 0 | -0.005 | 0.009 | 37.643 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | ARG | 1 | 0.907 | 0.936 | 39.174 | -7.037 | -7.037 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | PHE | 0 | 0.087 | 0.043 | 37.607 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | ILE | 0 | -0.041 | -0.006 | 40.732 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | PRO | 0 | -0.061 | -0.033 | 43.463 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | GLY | 0 | 0.026 | 0.015 | 43.678 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | THR | 0 | -0.042 | -0.044 | 40.408 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | LEU | 0 | 0.000 | -0.006 | 37.016 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | THR | 0 | -0.038 | -0.039 | 41.499 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | ASN | 0 | -0.011 | -0.006 | 44.210 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | PRO | 0 | 0.046 | 0.019 | 47.155 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | MET | 0 | -0.057 | -0.018 | 48.582 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | LEU | 0 | -0.075 | -0.014 | 45.792 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | SER | 0 | -0.050 | -0.051 | 48.601 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | GLU | -1 | -0.827 | -0.913 | 44.515 | 6.898 | 6.898 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | TYR | 0 | -0.084 | -0.052 | 43.776 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | ARG | 1 | 0.767 | 0.864 | 39.294 | -7.984 | -7.984 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | GLU | -1 | -0.855 | -0.902 | 40.039 | 7.547 | 7.547 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | PRO | 0 | -0.046 | -0.010 | 34.563 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | GLU | -1 | -0.834 | -0.920 | 33.470 | 9.173 | 9.173 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | VAL | 0 | -0.064 | -0.030 | 27.641 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | VAL | 0 | 0.038 | 0.026 | 30.716 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | PHE | 0 | -0.043 | -0.031 | 24.222 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | VAL | 0 | 0.000 | 0.011 | 28.780 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | ASN | 0 | 0.003 | -0.008 | 27.776 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | ASP | -1 | -0.779 | -0.892 | 28.232 | 11.111 | 11.111 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | PRO | 0 | 0.049 | 0.031 | 27.620 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | ALA | 0 | -0.025 | -0.008 | 30.685 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | ILE | 0 | -0.080 | -0.043 | 33.112 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | ASP | -1 | -0.729 | -0.872 | 32.207 | 9.594 | 9.594 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | LYS | 1 | 0.968 | 0.979 | 34.759 | -8.537 | -8.537 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | GLN | 0 | -0.053 | -0.016 | 35.656 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | ALA | 0 | 0.042 | 0.020 | 34.992 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | VAL | 0 | -0.015 | -0.001 | 31.838 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | SER | 0 | -0.006 | -0.014 | 34.263 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | GLU | -1 | -0.724 | -0.842 | 37.422 | 7.679 | 7.679 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | ALA | 0 | 0.011 | 0.015 | 33.834 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | THR | 0 | -0.029 | -0.042 | 34.441 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | ALA | 0 | -0.080 | -0.038 | 35.880 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | VAL | 0 | -0.019 | -0.001 | 38.279 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | GLY | 0 | -0.024 | 0.001 | 35.317 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | ILE | 0 | -0.037 | -0.011 | 32.939 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | PRO | 0 | -0.014 | -0.008 | 28.265 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | VAL | 0 | 0.020 | 0.007 | 28.589 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | VAL | 0 | -0.008 | -0.012 | 23.322 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | ALA | 0 | 0.023 | 0.002 | 24.481 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | LEU | 0 | -0.031 | 0.010 | 22.448 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | CYS | 0 | -0.088 | -0.041 | 22.628 | -0.727 | -0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ASP | -1 | -0.655 | -0.824 | 22.350 | 13.538 | 13.538 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | SER | 0 | -0.046 | -0.057 | 22.791 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | ASN | 0 | 0.014 | 0.005 | 24.126 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | ASN | 0 | -0.018 | -0.011 | 25.982 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | SER | 0 | -0.002 | 0.007 | 26.385 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | SER | 0 | -0.075 | -0.083 | 24.634 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | ALA | 0 | -0.043 | -0.017 | 26.707 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | ASP | -1 | -0.809 | -0.876 | 30.233 | 9.631 | 9.631 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | VAL | 0 | -0.043 | -0.033 | 24.960 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | ASP | -1 | -0.811 | -0.883 | 25.547 | 12.028 | 12.028 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | LEU | 0 | -0.082 | -0.043 | 19.348 | 0.885 | 0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | VAL | 0 | 0.012 | -0.005 | 20.189 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | ILE | 0 | 0.024 | 0.022 | 18.601 | 1.153 | 1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | PRO | 0 | -0.048 | -0.017 | 16.367 | -0.741 | -0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | THR | 0 | 0.028 | -0.016 | 18.083 | 1.126 | 1.126 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 160 | ASN | 0 | -0.021 | 0.006 | 20.357 | -1.184 | -1.184 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 161 | ASN | 0 | -0.001 | 0.005 | 22.747 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 162 | LYS | 1 | 0.791 | 0.864 | 25.723 | -12.003 | -12.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 163 | GLY | 0 | -0.001 | 0.000 | 25.631 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 164 | ARG | 1 | 0.828 | 0.902 | 26.079 | -10.042 | -10.042 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 165 | ARG | 1 | 0.850 | 0.909 | 22.853 | -12.330 | -12.330 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 166 | ALA | 0 | -0.003 | 0.010 | 21.608 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 167 | LEU | 0 | 0.011 | -0.006 | 22.335 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 168 | ALA | 0 | 0.007 | 0.015 | 24.681 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 169 | ILE | 0 | 0.012 | 0.005 | 17.930 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 170 | VAL | 0 | 0.022 | 0.014 | 19.289 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 171 | TYR | 0 | 0.026 | 0.005 | 21.240 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 172 | TRP | 0 | -0.025 | -0.021 | 18.969 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 173 | LEU | 0 | -0.010 | -0.005 | 16.632 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 174 | LEU | 0 | -0.031 | -0.012 | 19.906 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 175 | ALA | 0 | 0.013 | 0.006 | 21.613 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 176 | ARG | 1 | 0.787 | 0.895 | 16.094 | -17.924 | -17.924 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 177 | GLU | -1 | -0.765 | -0.881 | 17.271 | 18.653 | 18.653 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 178 | ILE | 0 | 0.002 | 0.006 | 20.600 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 179 | ALA | 0 | -0.011 | 0.000 | 23.689 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 180 | LYS | 1 | 0.854 | 0.911 | 16.423 | -18.906 | -18.906 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 181 | ILE | 0 | -0.076 | -0.038 | 19.457 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 182 | ARG | 1 | 0.808 | 0.894 | 23.045 | -11.404 | -11.404 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 183 | GLY | 0 | -0.019 | 0.008 | 25.616 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 184 | GLN | 0 | -0.070 | -0.027 | 27.148 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 185 | ASP | -1 | -0.852 | -0.933 | 27.573 | 11.090 | 11.090 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 186 | PHE | 0 | -0.035 | -0.033 | 24.267 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 187 | THR | 0 | -0.010 | -0.010 | 26.285 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 188 | TYR | 0 | -0.034 | 0.015 | 27.614 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 189 | SER | 0 | 0.016 | -0.007 | 25.375 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 190 | ILE | 0 | 0.022 | -0.005 | 20.550 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 191 | GLU | -1 | -0.791 | -0.894 | 25.123 | 11.724 | 11.724 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 192 | ASP | -1 | -0.819 | -0.873 | 28.460 | 10.059 | 10.059 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 193 | PHE | 0 | 0.023 | 0.007 | 26.753 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 194 | GLU | -1 | -0.793 | -0.896 | 27.085 | 11.176 | 11.176 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 195 | ALA | 0 | -0.015 | 0.000 | 29.398 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 196 | GLU | -1 | -0.813 | -0.880 | 32.476 | 8.826 | 8.826 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 197 | LEU | 0 | -0.013 | -0.013 | 33.269 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 198 | GLU | -1 | -0.906 | -0.954 | 37.105 | 7.098 | 7.098 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 199 | GLY | 0 | -0.011 | -0.006 | 39.694 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 200 | GLY | 0 | -0.023 | -0.001 | 36.894 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 201 | SER | 0 | -0.016 | -0.013 | 33.879 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 202 | HIS | 1 | 0.876 | 0.932 | 36.567 | -8.123 | -8.123 | 0.000 | 0.000 | 0.000 | 0.000 |