![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: NNVLQ
Calculation Name: 2F4N-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2F4N
Chain ID: A
UniProt ID: Q59045
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 | OptH |
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 | 248 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3227298.958194 |
---|---|
FMO2-HF: Nuclear repulsion | 3128644.522277 |
FMO2-HF: Total energy | -98654.435917 |
FMO2-MP2: Total energy | -98945.683392 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031960/ligand_interaction/ligand_F031960.png)
Ligand Interaction
![ligand interaction](./Kdata/F031960/ligand_interaction/ligand_interaction_F031960.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:ASP)
Summations of interaction energy for
fragment #1(A:9: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. |
19.955 | 22.71 | 4.877 | -3.164 | -4.469 | 0.023 |
Interaction energy analysis for fragmet #1(A:9: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 | 11 | ILE | 0 | -0.014 | 0.007 | 2.411 | -13.660 | -11.210 | 4.874 | -3.037 | -4.287 | 0.024 |
4 | A | 12 | LEU | 0 | -0.005 | 0.011 | 3.827 | 0.096 | 0.401 | 0.003 | -0.127 | -0.182 | -0.001 |
5 | A | 13 | ASP | -1 | -0.854 | -0.940 | 5.390 | 39.727 | 39.727 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 14 | ILE | 0 | -0.042 | -0.017 | 7.306 | -4.177 | -4.177 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | ILE | 0 | 0.007 | 0.003 | 9.660 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | THR | 0 | -0.050 | -0.052 | 13.086 | -1.022 | -1.022 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | LEU | 0 | -0.007 | -0.014 | 15.908 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | THR | 0 | 0.002 | -0.001 | 19.593 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | THR | 0 | -0.019 | 0.009 | 22.426 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | ASP | -1 | -0.783 | -0.881 | 25.952 | 9.871 | 9.871 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | PHE | 0 | -0.069 | -0.051 | 26.902 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | GLY | 0 | 0.072 | 0.061 | 29.730 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | THR | 0 | -0.075 | -0.070 | 28.787 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | ASN | 0 | -0.084 | -0.038 | 31.335 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | GLU | -1 | -0.833 | -0.888 | 33.567 | 8.350 | 8.350 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | GLY | 0 | 0.018 | -0.001 | 31.017 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | TYR | 0 | -0.025 | -0.023 | 29.647 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | VAL | 0 | 0.058 | 0.031 | 24.395 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | GLY | 0 | 0.017 | 0.010 | 24.959 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | ALA | 0 | -0.003 | -0.005 | 25.614 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | MET | 0 | -0.007 | 0.010 | 22.094 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | LYS | 1 | 0.855 | 0.901 | 20.956 | -12.987 | -12.987 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | GLY | 0 | 0.023 | 0.013 | 21.283 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | ARG | 1 | 0.886 | 0.957 | 23.072 | -11.322 | -11.322 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | ILE | 0 | 0.038 | 0.027 | 17.029 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | LEU | 0 | 0.025 | 0.001 | 17.510 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | ASN | 0 | -0.088 | -0.039 | 19.636 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | ILE | 0 | -0.004 | -0.005 | 18.358 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | LEU | 0 | 0.074 | 0.031 | 14.060 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | LYS | 1 | 0.967 | 1.008 | 16.277 | -13.376 | -13.376 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | LYS | 1 | 0.865 | 0.949 | 18.702 | -12.399 | -12.399 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | TYR | 0 | 0.025 | 0.009 | 16.271 | -0.805 | -0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | ASN | 0 | -0.078 | -0.039 | 14.637 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | LYS | 1 | 0.899 | 0.960 | 7.606 | -33.482 | -33.482 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ASP | -1 | -0.978 | -0.999 | 10.252 | 25.433 | 25.433 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | ALA | 0 | 0.033 | 0.014 | 9.535 | 2.910 | 2.910 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | LYS | 1 | 0.918 | 0.967 | 10.814 | -26.746 | -26.746 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | ILE | 0 | 0.009 | -0.001 | 12.714 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | ILE | 0 | -0.047 | -0.017 | 13.778 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | ASP | -1 | -0.772 | -0.855 | 16.535 | 13.483 | 13.483 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | ILE | 0 | -0.003 | 0.011 | 17.102 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | SER | 0 | 0.004 | -0.026 | 20.498 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | HIS | 1 | 0.785 | 0.861 | 22.602 | -12.206 | -12.206 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | GLU | -1 | -0.851 | -0.922 | 26.663 | 9.427 | 9.427 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | ILE | 0 | -0.052 | -0.006 | 26.007 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | LYS | 1 | 0.948 | 0.948 | 29.475 | -8.948 | -8.948 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | PRO | 0 | 0.054 | 0.013 | 32.621 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | PHE | 0 | -0.035 | -0.022 | 32.824 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | ASN | 0 | 0.001 | 0.010 | 32.738 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | ILE | 0 | 0.064 | 0.010 | 29.264 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | TYR | 0 | 0.010 | 0.010 | 28.636 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | HIS | 0 | -0.003 | 0.020 | 28.747 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | GLY | 0 | 0.020 | 0.003 | 26.341 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | ALA | 0 | 0.052 | 0.030 | 24.552 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | TYR | 0 | -0.032 | -0.026 | 23.934 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | VAL | 0 | -0.017 | 0.000 | 22.740 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | LEU | 0 | -0.011 | -0.014 | 19.927 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | LEU | 0 | -0.042 | -0.022 | 19.186 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | THR | 0 | -0.029 | -0.025 | 19.694 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | ALA | 0 | -0.014 | -0.002 | 18.205 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | ILE | 0 | 0.016 | 0.010 | 14.092 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | PRO | 0 | -0.067 | -0.034 | 13.424 | 1.177 | 1.177 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | TYR | 0 | -0.027 | -0.008 | 12.935 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | PHE | 0 | -0.024 | 0.006 | 10.688 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | PRO | 0 | 0.027 | 0.059 | 5.313 | -0.788 | -0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | PRO | 0 | 0.047 | 0.023 | 4.900 | -1.513 | -1.513 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | SER | 0 | 0.003 | -0.019 | 6.791 | 1.271 | 1.271 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | VAL | 0 | 0.013 | 0.017 | 9.224 | -1.721 | -1.721 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | HIS | 0 | 0.010 | 0.039 | 11.833 | -1.299 | -1.299 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | VAL | 0 | -0.007 | 0.008 | 15.678 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | ALA | 0 | -0.030 | -0.017 | 18.965 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | VAL | 0 | -0.028 | -0.029 | 22.096 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | ILE | 0 | -0.002 | -0.007 | 25.510 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | ASP | -1 | -0.842 | -0.949 | 28.532 | 9.684 | 9.684 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | PRO | 0 | -0.028 | 0.029 | 31.122 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | THR | 0 | -0.029 | 0.027 | 33.911 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | VAL | 0 | 0.053 | 0.013 | 34.613 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | GLY | 0 | -0.029 | -0.031 | 37.755 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | SER | 0 | -0.045 | -0.056 | 38.139 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | GLU | -1 | -0.810 | -0.887 | 34.503 | 8.158 | 8.158 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | ARG | 1 | 0.831 | 0.910 | 32.027 | -8.079 | -8.079 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | LYS | 1 | 0.865 | 0.929 | 28.647 | -10.081 | -10.081 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | SER | 0 | 0.011 | 0.014 | 25.697 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | ILE | 0 | -0.022 | -0.011 | 23.511 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | VAL | 0 | 0.026 | 0.022 | 17.641 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | ILE | 0 | -0.027 | 0.002 | 17.966 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | GLU | -1 | -0.729 | -0.844 | 13.649 | 20.223 | 20.223 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | THR | 0 | -0.014 | -0.014 | 12.664 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | LYS | 1 | 0.852 | 0.905 | 13.464 | -14.031 | -14.031 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | SER | 0 | -0.039 | -0.034 | 8.662 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | GLY | 0 | 0.034 | 0.023 | 8.272 | 2.267 | 2.267 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | TYR | 0 | -0.076 | -0.060 | 9.543 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | TYR | 0 | 0.056 | 0.018 | 11.247 | -1.743 | -1.743 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | LEU | 0 | -0.043 | -0.017 | 14.018 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | VAL | 0 | 0.036 | 0.014 | 16.907 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | GLY | 0 | 0.041 | -0.001 | 19.500 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | PRO | 0 | -0.018 | 0.001 | 23.137 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | ASP | -1 | -0.775 | -0.885 | 26.260 | 10.625 | 10.625 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | ASN | 0 | -0.024 | -0.032 | 27.758 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | GLY | 0 | 0.044 | 0.017 | 27.725 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | LEU | 0 | 0.001 | 0.010 | 24.360 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | PHE | 0 | 0.011 | -0.003 | 20.094 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | THR | 0 | 0.008 | -0.004 | 22.156 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | TYR | 0 | 0.004 | -0.006 | 23.374 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | VAL | 0 | 0.025 | 0.011 | 17.281 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | ALA | 0 | 0.041 | 0.025 | 18.285 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | GLH | 0 | -0.110 | -0.073 | 19.426 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | LYS | 1 | 0.928 | 0.968 | 17.489 | -13.852 | -13.852 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | LEU | 0 | -0.003 | 0.009 | 13.309 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | GLY | 0 | 0.013 | 0.009 | 15.274 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | ILE | 0 | 0.057 | 0.023 | 16.678 | 0.871 | 0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | LYS | 1 | 0.758 | 0.901 | 12.724 | -20.769 | -20.769 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | ARG | 1 | 0.856 | 0.928 | 17.081 | -16.370 | -16.370 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ILE | 0 | 0.006 | 0.004 | 19.516 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | ILE | 0 | 0.007 | 0.028 | 19.045 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | LYS | 1 | 0.908 | 0.966 | 22.657 | -9.934 | -9.934 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | ILE | 0 | -0.086 | -0.040 | 22.192 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | ASP | -1 | -0.844 | -0.907 | 25.372 | 9.858 | 9.858 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | GLU | -1 | -0.979 | -1.005 | 28.294 | 9.185 | 9.185 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | GLU | -1 | -1.028 | -1.015 | 24.581 | 12.481 | 12.481 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | ARG | 1 | 0.784 | 0.890 | 21.402 | -13.208 | -13.208 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | GLY | 0 | 0.076 | 0.024 | 29.212 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | ARG | 1 | 0.914 | 0.936 | 27.261 | -10.177 | -10.177 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | ASP | -1 | -0.883 | -0.946 | 25.528 | 11.540 | 11.540 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | VAL | 0 | 0.027 | 0.015 | 25.401 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | TYR | 0 | 0.054 | 0.016 | 22.098 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | ALA | 0 | -0.033 | -0.010 | 20.459 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | VAL | 0 | 0.004 | -0.009 | 19.585 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | VAL | 0 | 0.046 | 0.044 | 18.832 | 0.666 | 0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 148 | GLY | 0 | 0.040 | 0.012 | 16.388 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 149 | ALA | 0 | -0.010 | -0.018 | 14.852 | 1.237 | 1.237 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 150 | GLU | -1 | -0.820 | -0.914 | 15.147 | 15.962 | 15.962 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 151 | ILE | 0 | -0.010 | 0.005 | 12.181 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 152 | LEU | 0 | -0.047 | -0.025 | 9.928 | 1.498 | 1.498 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 153 | ILE | 0 | -0.096 | -0.044 | 10.921 | 2.217 | 2.217 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 154 | ASN | 0 | 0.006 | 0.005 | 12.769 | 1.237 | 1.237 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 155 | ASN | 0 | -0.065 | -0.037 | 7.381 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 156 | GLY | 0 | 0.046 | 0.026 | 10.535 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 157 | TYR | 0 | -0.031 | -0.026 | 13.133 | -0.736 | -0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 158 | ASP | -1 | -0.922 | -0.963 | 16.806 | 16.732 | 16.732 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 159 | GLY | 0 | 0.018 | -0.008 | 20.134 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 160 | GLU | -1 | -0.928 | -0.958 | 23.669 | 10.179 | 10.179 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 161 | GLU | -1 | -0.834 | -0.950 | 22.555 | 13.659 | 13.659 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 162 | LEU | 0 | -0.042 | -0.028 | 25.394 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 163 | ASP | -1 | -0.944 | -0.961 | 26.065 | 10.175 | 10.175 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 164 | GLU | -1 | -0.946 | -0.969 | 27.164 | 10.622 | 10.622 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 165 | MET | 0 | -0.053 | -0.028 | 22.471 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 166 | VAL | 0 | -0.024 | 0.000 | 27.942 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 167 | LYS | 1 | 0.915 | 0.952 | 26.017 | -10.371 | -10.371 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 168 | ILE | 0 | -0.044 | -0.015 | 27.950 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 169 | ASP | -1 | -0.806 | -0.881 | 30.499 | 8.475 | 8.475 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 170 | GLU | -1 | -0.868 | -0.936 | 27.435 | 10.384 | 10.384 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 171 | THR | 0 | -0.049 | -0.051 | 32.151 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 172 | LYS | 1 | 0.868 | 0.947 | 35.209 | -7.324 | -7.324 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 173 | LYS | 1 | 0.766 | 0.887 | 33.695 | -8.395 | -8.395 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 174 | ARG | 1 | 0.942 | 0.969 | 34.146 | -8.556 | -8.556 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 175 | VAL | 0 | -0.064 | -0.027 | 35.994 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 176 | ILE | 0 | -0.075 | -0.027 | 29.184 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 177 | HIS | 0 | 0.060 | -0.004 | 30.191 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 178 | ILE | 0 | -0.088 | -0.016 | 32.683 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 179 | ASP | -1 | -0.789 | -0.865 | 32.538 | 9.127 | 9.127 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 180 | ARG | 1 | 0.960 | 0.970 | 31.508 | -9.395 | -9.395 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 181 | PHE | 0 | -0.109 | -0.069 | 33.009 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 182 | GLY | 0 | 0.000 | -0.012 | 36.782 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 183 | ASN | 0 | 0.002 | 0.024 | 34.894 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 184 | ILE | 0 | 0.044 | 0.020 | 36.016 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 185 | ILE | 0 | 0.047 | 0.041 | 30.644 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 186 | THR | 0 | 0.023 | 0.007 | 34.218 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 187 | ASN | 0 | 0.045 | 0.011 | 31.789 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 188 | ILE | 0 | -0.007 | -0.017 | 32.688 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 189 | LYS | 1 | 0.942 | 0.969 | 27.409 | -10.066 | -10.066 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 190 | LYS | 1 | 0.802 | 0.898 | 31.659 | -8.282 | -8.282 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 191 | ASP | -1 | -0.841 | -0.905 | 29.590 | 9.704 | 9.704 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 192 | GLU | -1 | -0.798 | -0.901 | 32.401 | 8.426 | 8.426 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 193 | VAL | 0 | -0.022 | -0.023 | 35.827 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 194 | THR | 0 | 0.005 | 0.014 | 35.609 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 195 | PHE | 0 | 0.006 | -0.021 | 37.818 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 196 | LYS | 1 | 0.840 | 0.935 | 40.256 | -6.606 | -6.606 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 197 | TYR | 0 | 0.015 | 0.006 | 42.173 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 198 | TYR | 0 | 0.022 | 0.005 | 40.355 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 199 | ASP | -1 | -0.802 | -0.885 | 45.080 | 6.003 | 6.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 200 | THR | 0 | -0.066 | -0.054 | 45.630 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 201 | ILE | 0 | -0.014 | 0.003 | 41.784 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 202 | MET | 0 | -0.011 | 0.012 | 45.936 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 203 | ILE | 0 | -0.013 | -0.020 | 41.443 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 204 | LYS | 1 | 0.885 | 0.946 | 45.499 | -6.359 | -6.359 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 205 | ILE | 0 | -0.028 | -0.023 | 43.270 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 206 | ARG | 1 | 0.836 | 0.915 | 44.720 | -6.343 | -6.343 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 207 | HIS | 0 | -0.040 | -0.025 | 44.655 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 208 | LYS | 1 | 0.898 | 0.930 | 40.910 | -7.430 | -7.430 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 209 | ASN | 0 | -0.014 | -0.004 | 45.869 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 210 | GLY | 0 | 0.071 | 0.049 | 48.904 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 211 | ILE | 0 | -0.037 | -0.017 | 50.389 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 212 | GLU | -1 | -0.800 | -0.908 | 49.372 | 6.159 | 6.159 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 213 | LYS | 1 | 0.818 | 0.932 | 47.753 | -6.416 | -6.416 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 214 | ILE | 0 | 0.030 | 0.015 | 48.694 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 215 | ILE | 0 | -0.014 | -0.001 | 44.359 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 216 | LYS | 1 | 0.938 | 0.958 | 48.212 | -5.657 | -5.657 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 217 | CYS | 0 | -0.033 | -0.007 | 43.364 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 218 | LYS | 1 | 0.955 | 0.983 | 45.010 | -6.383 | -6.383 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 219 | PHE | 0 | -0.005 | -0.003 | 36.950 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 220 | VAL | 0 | -0.013 | -0.007 | 39.282 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 221 | LYS | 1 | 0.820 | 0.922 | 36.420 | -7.580 | -7.580 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 222 | SER | 0 | 0.001 | -0.001 | 35.646 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 223 | TYR | 0 | -0.015 | -0.017 | 33.032 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 224 | PHE | 0 | -0.059 | -0.033 | 37.314 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 225 | GLU | -1 | -0.800 | -0.913 | 40.114 | 7.218 | 7.218 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 226 | GLU | -1 | -0.859 | -0.939 | 43.107 | 6.461 | 6.461 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 227 | LYS | 1 | 0.922 | 0.971 | 44.076 | -6.800 | -6.800 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 228 | ASN | 0 | -0.045 | -0.027 | 46.419 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 229 | ASN | 0 | 0.048 | 0.020 | 48.294 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 230 | PHE | 0 | 0.015 | -0.002 | 44.020 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 231 | ILE | 0 | 0.021 | 0.022 | 39.856 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 232 | CYS | 0 | -0.013 | -0.002 | 39.252 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 233 | LEU | 0 | -0.029 | -0.024 | 34.703 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 234 | ILE | 0 | 0.058 | 0.034 | 30.541 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 235 | ASN | 0 | -0.002 | -0.010 | 29.265 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 236 | SER | 0 | 0.002 | -0.018 | 25.654 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 237 | GLU | -1 | -0.856 | -0.910 | 24.280 | 11.383 | 11.383 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 238 | GLY | 0 | -0.059 | -0.030 | 25.897 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 239 | PHE | 0 | -0.013 | -0.013 | 26.458 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 240 | LEU | 0 | -0.038 | -0.004 | 30.950 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 241 | GLU | -1 | -0.814 | -0.893 | 32.765 | 8.882 | 8.882 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 242 | ILE | 0 | -0.007 | 0.001 | 35.688 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 243 | SER | 0 | -0.015 | -0.038 | 38.079 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 244 | LYS | 1 | 0.914 | 0.957 | 40.142 | -6.748 | -6.748 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 245 | PHE | 0 | 0.016 | 0.008 | 42.299 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 246 | MET | 0 | -0.050 | -0.034 | 39.142 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 247 | ASP | -1 | -0.748 | -0.836 | 42.807 | 6.570 | 6.570 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 248 | ASN | 0 | 0.007 | 0.003 | 40.500 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 249 | ALA | 0 | 0.043 | 0.003 | 40.947 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 250 | SER | 0 | 0.004 | 0.011 | 39.647 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 251 | LYS | 1 | 0.858 | 0.923 | 41.767 | -6.786 | -6.786 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 252 | LEU | 0 | -0.084 | -0.043 | 44.763 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 253 | LEU | 0 | -0.032 | -0.019 | 43.695 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 254 | ASN | 0 | -0.044 | -0.029 | 45.674 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 255 | VAL | 0 | -0.044 | -0.004 | 40.591 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 256 | ASP | -1 | -0.814 | -0.902 | 39.588 | 7.793 | 7.793 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 257 | TYR | 0 | -0.010 | -0.021 | 31.973 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 258 | LEU | 0 | -0.060 | -0.044 | 35.187 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 259 | ASP | -1 | -0.761 | -0.856 | 38.298 | 6.965 | 6.965 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 260 | GLU | -1 | -0.857 | -0.932 | 40.116 | 7.070 | 7.070 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 261 | ILE | 0 | -0.035 | -0.024 | 38.989 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 262 | GLU | -1 | -0.861 | -0.917 | 41.688 | 6.615 | 6.615 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 263 | ILE | 0 | -0.011 | -0.008 | 39.925 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 264 | GLU | -1 | -0.969 | -0.983 | 44.047 | 6.121 | 6.121 | 0.000 | 0.000 | 0.000 | 0.000 |