![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LNV39
Calculation Name: 3DHN-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3DHN
Chain ID: A
UniProt ID: Q89Z24
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 222 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2665616.50778 |
---|---|
FMO2-HF: Nuclear repulsion | 2579369.669189 |
FMO2-HF: Total energy | -86246.83859 |
FMO2-MP2: Total energy | -86498.422936 |
3D Structure
Ligand structure
![ligand structure](./data_download/LNV39/ligand_interaction/LNV39_ligand.png)
Ligand Interaction
![ligand interaction](./data_download/LNV39/ligand_interaction/LNV39_ligand_interaction.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:3:LYS)
Summations of interaction energy for
fragment #1(A:3:LYS)
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. |
-138.351 | -134.079 | 12.482 | -8.552 | -8.202 | -0.085 |
Interaction energy analysis for fragmet #1(A:3:LYS)
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 | 5 | LYS | 1 | 0.864 | 0.921 | 1.756 | 1.773 | 2.315 | 11.766 | -6.770 | -5.538 | -0.064 |
4 | A | 6 | LYS | 1 | 0.815 | 0.887 | 4.169 | 34.961 | 35.231 | 0.000 | -0.071 | -0.199 | 0.000 |
5 | A | 7 | ILE | 0 | 0.032 | 0.023 | 6.594 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | VAL | 0 | -0.004 | -0.003 | 9.377 | 1.720 | 1.720 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | LEU | 0 | -0.005 | 0.004 | 13.037 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ILE | 0 | 0.036 | 0.004 | 14.681 | 1.159 | 1.159 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | GLY | 0 | 0.029 | 0.021 | 18.268 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | ALA | 0 | -0.001 | 0.015 | 17.270 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | SER | 0 | -0.017 | -0.030 | 18.815 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | GLY | 0 | 0.036 | 0.019 | 21.898 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | PHE | 0 | 0.040 | 0.016 | 22.084 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | VAL | 0 | 0.071 | 0.026 | 18.478 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLY | 0 | 0.060 | 0.039 | 17.927 | -1.006 | -1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | SER | 0 | -0.042 | -0.044 | 17.162 | -0.967 | -0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ALA | 0 | 0.001 | 0.011 | 17.146 | -0.802 | -0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | LEU | 0 | -0.006 | 0.000 | 13.113 | -1.141 | -1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | LEU | 0 | -0.008 | 0.001 | 12.405 | -1.990 | -1.990 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | ASN | 0 | -0.040 | -0.042 | 12.967 | -1.214 | -1.214 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | GLU | -1 | -0.762 | -0.839 | 10.337 | -26.602 | -26.602 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ALA | 0 | 0.021 | 0.009 | 8.308 | -2.489 | -2.489 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | LEU | 0 | -0.032 | -0.019 | 8.108 | -3.451 | -3.451 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ASN | 0 | -0.035 | -0.022 | 9.908 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | ARG | 1 | 0.735 | 0.846 | 6.223 | 38.327 | 38.327 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | GLY | 0 | -0.011 | 0.007 | 5.365 | -7.775 | -7.775 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | PHE | 0 | -0.036 | -0.012 | 2.944 | -11.087 | -9.420 | 0.197 | -0.976 | -0.888 | -0.013 |
28 | A | 30 | GLU | -1 | -0.898 | -0.951 | 6.310 | -27.023 | -27.023 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | VAL | 0 | 0.008 | 0.001 | 9.070 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | THR | 0 | -0.021 | -0.013 | 11.335 | 2.663 | 2.663 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | ALA | 0 | 0.026 | 0.014 | 14.528 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | VAL | 0 | 0.029 | 0.013 | 16.767 | 0.942 | 0.942 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | VAL | 0 | -0.007 | 0.000 | 19.796 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ARG | 1 | 1.034 | 1.001 | 22.878 | 11.295 | 11.295 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | HIS | 0 | -0.058 | -0.045 | 26.140 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | PRO | 0 | 0.057 | 0.020 | 24.288 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | GLU | -1 | -0.815 | -0.893 | 25.187 | -11.332 | -11.332 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | LYS | 1 | 0.898 | 0.947 | 26.004 | 11.087 | 11.087 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ILE | 0 | -0.006 | 0.012 | 19.953 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | LYS | 1 | 0.874 | 0.924 | 23.412 | 11.842 | 11.842 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ILE | 0 | -0.004 | 0.007 | 16.991 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | GLU | -1 | -0.917 | -0.947 | 20.029 | -13.788 | -13.788 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ASN | 0 | 0.039 | -0.007 | 12.857 | -0.937 | -0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | GLU | -1 | -0.863 | -0.926 | 14.090 | -20.674 | -20.674 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | HIS | 1 | 0.801 | 0.914 | 10.484 | 25.903 | 25.903 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | LEU | 0 | 0.005 | 0.010 | 12.292 | -1.660 | -1.660 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | LYS | 1 | 0.923 | 0.970 | 14.753 | 21.987 | 21.987 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | VAL | 0 | 0.035 | 0.018 | 17.118 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | LYS | 1 | 0.924 | 0.961 | 17.595 | 18.176 | 18.176 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | LYS | 1 | 0.902 | 0.953 | 21.641 | 11.133 | 11.133 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | ALA | 0 | 0.022 | 0.003 | 22.763 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | ASP | -1 | -0.836 | -0.877 | 24.764 | -10.898 | -10.898 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | VAL | 0 | -0.050 | -0.034 | 22.992 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | SER | 0 | -0.060 | -0.046 | 25.498 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | SER | 0 | -0.042 | -0.023 | 27.805 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | LEU | 0 | 0.038 | 0.001 | 24.924 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | ASP | -1 | -0.903 | -0.959 | 24.890 | -11.592 | -11.592 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | GLU | -1 | -0.840 | -0.917 | 24.993 | -11.856 | -11.856 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | VAL | 0 | -0.053 | -0.018 | 20.722 | -0.774 | -0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | CYS | 0 | -0.044 | 0.001 | 20.363 | -0.831 | -0.831 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLU | -1 | -0.814 | -0.895 | 19.813 | -14.306 | -14.306 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | VAL | 0 | -0.063 | -0.033 | 18.083 | -0.640 | -0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | CYS | 0 | -0.049 | -0.025 | 16.023 | -1.362 | -1.362 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | LYS | 1 | 0.864 | 0.926 | 14.954 | 12.578 | 12.578 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | GLY | 0 | -0.020 | -0.005 | 12.785 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | ALA | 0 | -0.065 | -0.020 | 10.973 | -2.233 | -2.233 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ASP | -1 | -0.756 | -0.859 | 5.847 | -41.647 | -41.647 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ALA | 0 | -0.024 | -0.011 | 8.058 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | VAL | 0 | -0.007 | -0.003 | 10.090 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ILE | 0 | 0.041 | 0.028 | 9.634 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | SER | 0 | -0.008 | -0.011 | 13.868 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ALA | 0 | 0.005 | -0.013 | 17.552 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | PHE | 0 | -0.035 | -0.016 | 19.291 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ASN | 0 | 0.008 | 0.019 | 22.639 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | PRO | 0 | 0.010 | 0.013 | 25.817 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | GLY | 0 | 0.043 | -0.012 | 28.498 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | TRP | 0 | -0.057 | -0.060 | 30.294 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | ASN | 0 | 0.052 | 0.048 | 32.936 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ASN | 0 | -0.058 | -0.057 | 34.941 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | PRO | 0 | -0.056 | -0.018 | 35.534 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | ASP | -1 | -0.900 | -0.942 | 38.204 | -8.116 | -8.116 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ILE | 0 | -0.015 | 0.011 | 38.207 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | TYR | 0 | -0.035 | -0.038 | 34.471 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | ASP | -1 | -0.844 | -0.901 | 35.526 | -8.550 | -8.550 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | GLU | -1 | -0.786 | -0.897 | 33.130 | -9.925 | -9.925 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | THR | 0 | -0.014 | 0.003 | 29.626 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ILE | 0 | -0.030 | -0.002 | 29.715 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | LYS | 1 | 0.886 | 0.928 | 29.574 | 9.646 | 9.646 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | VAL | 0 | -0.029 | -0.013 | 26.578 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | TYR | 0 | -0.029 | -0.021 | 24.630 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | LEU | 0 | 0.024 | 0.010 | 24.581 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | THR | 0 | -0.025 | -0.003 | 25.086 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ILE | 0 | -0.026 | -0.002 | 20.502 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ILE | 0 | -0.003 | 0.003 | 19.289 | -0.687 | -0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ASP | -1 | -0.838 | -0.932 | 20.458 | -12.829 | -12.829 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | GLY | 0 | -0.021 | -0.020 | 22.070 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | VAL | 0 | -0.044 | -0.039 | 15.894 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | LYS | 1 | 0.834 | 0.910 | 16.965 | 12.572 | 12.572 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | LYS | 1 | 0.909 | 0.964 | 18.318 | 11.984 | 11.984 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ALA | 0 | -0.027 | -0.021 | 16.951 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLY | 0 | -0.019 | -0.004 | 15.318 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | VAL | 0 | -0.049 | -0.008 | 11.733 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ASN | 0 | 0.017 | -0.004 | 9.947 | 1.896 | 1.896 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | ARG | 1 | 0.765 | 0.859 | 8.498 | 27.801 | 27.801 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | PHE | 0 | 0.016 | -0.001 | 11.193 | -0.640 | -0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LEU | 0 | 0.011 | 0.010 | 10.675 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | MET | 0 | -0.016 | -0.008 | 14.562 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | VAL | 0 | 0.001 | 0.004 | 17.397 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | GLY | 0 | 0.017 | 0.011 | 19.105 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | GLY | 0 | 0.039 | -0.009 | 22.154 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ALA | 0 | 0.021 | 0.014 | 25.272 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | GLY | 0 | 0.043 | 0.016 | 27.364 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | SER | 0 | 0.074 | 0.022 | 26.793 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | LEU | 0 | -0.046 | 0.009 | 24.922 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | PHE | 0 | -0.020 | -0.006 | 28.913 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ILE | 0 | 0.031 | 0.008 | 31.330 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | ALA | 0 | 0.008 | 0.003 | 33.905 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | PRO | 0 | 0.017 | -0.003 | 35.714 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | GLY | 0 | -0.014 | -0.001 | 35.924 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | LEU | 0 | 0.011 | 0.016 | 36.476 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | ARG | 1 | 0.924 | 0.953 | 30.155 | 10.012 | 10.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | LEU | 0 | 0.031 | 0.019 | 30.841 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | MET | 0 | -0.033 | 0.009 | 32.020 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ASP | -1 | -0.913 | -0.947 | 34.756 | -8.553 | -8.553 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | SER | 0 | -0.031 | -0.019 | 36.644 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | GLY | 0 | 0.000 | 0.007 | 38.847 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | GLU | -1 | -0.933 | -0.963 | 36.558 | -8.186 | -8.186 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | VAL | 0 | -0.093 | -0.038 | 34.032 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | PRO | 0 | 0.030 | 0.008 | 35.106 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | GLU | -1 | -0.876 | -0.947 | 37.635 | -7.463 | -7.463 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ASN | 0 | -0.038 | -0.026 | 36.605 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | ILE | 0 | -0.024 | -0.014 | 32.170 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | LEU | 0 | 0.022 | 0.022 | 34.207 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | PRO | 0 | 0.018 | 0.004 | 35.200 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | GLY | 0 | 0.061 | 0.031 | 32.300 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | VAL | 0 | -0.059 | -0.028 | 30.552 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | LYS | 1 | 0.882 | 0.929 | 31.006 | 8.406 | 8.406 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | ALA | 0 | 0.037 | 0.029 | 31.742 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | LEU | 0 | -0.030 | -0.015 | 24.380 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | GLY | 0 | 0.004 | -0.020 | 27.607 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | GLU | -1 | -0.847 | -0.943 | 29.462 | -9.595 | -9.595 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | PHE | 0 | -0.026 | -0.010 | 23.356 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | TYR | 0 | 0.055 | 0.005 | 23.627 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | LEU | 0 | 0.018 | 0.000 | 26.277 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | ASN | 0 | -0.090 | -0.040 | 29.098 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | PHE | 0 | 0.018 | 0.011 | 26.859 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | LEU | 0 | 0.033 | 0.032 | 21.204 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | MET | 0 | -0.024 | 0.001 | 23.193 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | LYS | 1 | 0.800 | 0.886 | 25.371 | 10.322 | 10.322 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | GLU | -1 | -0.807 | -0.874 | 20.180 | -13.334 | -13.334 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | LYS | 1 | 0.916 | 0.939 | 20.314 | 11.646 | 11.646 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | GLU | -1 | -0.944 | -0.951 | 19.372 | -12.838 | -12.838 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ILE | 0 | 0.014 | 0.010 | 14.723 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | ASP | -1 | -0.817 | -0.877 | 11.432 | -21.389 | -21.389 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | TRP | 0 | -0.021 | -0.012 | 13.489 | -1.584 | -1.584 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | VAL | 0 | 0.023 | 0.008 | 13.538 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | PHE | 0 | -0.021 | 0.000 | 16.512 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | PHE | 0 | 0.021 | 0.002 | 15.465 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | SER | 0 | 0.009 | 0.005 | 18.654 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | PRO | 0 | -0.016 | 0.020 | 21.432 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | ALA | 0 | 0.015 | 0.014 | 22.375 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | ALA | 0 | -0.011 | -0.023 | 25.368 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ASP | -1 | -0.862 | -0.902 | 28.400 | -10.368 | -10.368 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | MET | 0 | -0.025 | -0.005 | 21.533 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | ARG | 1 | 0.860 | 0.913 | 25.652 | 10.324 | 10.324 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | PRO | 0 | -0.023 | -0.018 | 23.898 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | GLY | 0 | -0.005 | -0.013 | 23.598 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | VAL | 0 | -0.005 | 0.000 | 22.754 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ARG | 1 | 0.838 | 0.910 | 12.287 | 22.025 | 22.025 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | THR | 0 | -0.031 | -0.049 | 19.592 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLY | 0 | -0.051 | -0.024 | 17.109 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | ARG | 1 | 0.785 | 0.856 | 18.000 | 12.532 | 12.532 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | TYR | 0 | 0.039 | 0.007 | 15.062 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ARG | 1 | 0.902 | 0.961 | 20.890 | 12.376 | 12.376 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | LEU | 0 | 0.038 | 0.014 | 15.872 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | GLY | 0 | -0.013 | -0.009 | 20.396 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | LYS | 1 | 0.877 | 0.927 | 21.299 | 13.382 | 13.382 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | ASP | -1 | -0.800 | -0.908 | 23.377 | -12.572 | -12.572 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | ASP | -1 | -0.933 | -0.947 | 26.472 | -10.371 | -10.371 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | MET | 0 | -0.025 | -0.014 | 27.062 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | ILE | 0 | -0.030 | -0.002 | 24.293 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | VAL | 0 | 0.011 | 0.010 | 27.581 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | ASP | -1 | -0.731 | -0.842 | 30.074 | -9.911 | -9.911 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ILE | 0 | -0.029 | -0.025 | 31.282 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | VAL | 0 | -0.065 | -0.033 | 34.482 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | GLY | 0 | 0.030 | 0.034 | 34.581 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | ASN | 0 | -0.056 | -0.024 | 32.647 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | SER | 0 | 0.023 | -0.001 | 28.085 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | HIS | 0 | -0.054 | -0.049 | 27.341 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | ILE | 0 | -0.015 | -0.014 | 20.769 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | SER | 0 | 0.039 | 0.025 | 21.455 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | VAL | 0 | 0.009 | -0.012 | 19.979 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | GLU | -1 | -0.810 | -0.917 | 17.960 | -15.447 | -15.447 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | ASP | -1 | -0.732 | -0.823 | 16.550 | -17.326 | -17.326 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | TYR | 0 | -0.022 | -0.014 | 16.442 | -1.178 | -1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | ALA | 0 | -0.010 | -0.017 | 14.272 | -1.076 | -1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | ALA | 0 | -0.015 | -0.013 | 12.159 | -2.017 | -2.017 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | ALA | 0 | 0.031 | 0.030 | 11.364 | -2.000 | -2.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | MET | 0 | -0.017 | -0.004 | 11.839 | -1.572 | -1.572 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | ILE | 0 | -0.048 | -0.030 | 6.694 | -2.001 | -2.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | ASP | -1 | -0.797 | -0.872 | 6.910 | -35.537 | -35.537 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | GLU | -1 | -0.733 | -0.827 | 8.168 | -27.539 | -27.539 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | LEU | 0 | -0.054 | -0.021 | 5.706 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | GLU | -1 | -0.911 | -0.947 | 2.277 | -65.150 | -63.837 | 0.518 | -0.620 | -1.211 | -0.007 |
205 | A | 207 | HIS | 0 | -0.071 | -0.039 | 3.951 | -1.817 | -1.337 | 0.001 | -0.115 | -0.366 | -0.001 |
206 | A | 208 | PRO | 0 | -0.017 | 0.004 | 6.118 | 5.208 | 5.208 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | LYS | 1 | 0.773 | 0.873 | 9.256 | 28.333 | 28.333 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | HIS | 0 | -0.057 | -0.022 | 12.764 | 2.810 | 2.810 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | HIS | 1 | 0.817 | 0.871 | 9.817 | 20.595 | 20.595 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | GLN | 0 | -0.019 | 0.014 | 14.830 | 1.370 | 1.370 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | GLU | -1 | -0.819 | -0.896 | 17.432 | -15.127 | -15.127 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | ARG | 1 | 0.781 | 0.874 | 18.749 | 11.812 | 11.812 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | PHE | 0 | -0.034 | -0.009 | 14.561 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | THR | 0 | -0.008 | -0.027 | 20.228 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | ILE | 0 | -0.015 | -0.009 | 17.714 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | GLY | 0 | 0.036 | 0.020 | 21.349 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | TYR | 0 | -0.055 | -0.045 | 22.067 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | LEU | 0 | 0.016 | 0.008 | 25.593 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | GLU | -1 | -0.838 | -0.888 | 27.453 | -11.221 | -11.221 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | HIS | 1 | 0.881 | 0.926 | 29.689 | 9.198 | 9.198 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | HIS | 0 | 0.025 | 0.021 | 31.012 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | HIS | 0 | -0.031 | -0.019 | 32.626 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |