![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VQK41
Calculation Name: 3IBT-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3IBT
Chain ID: A
UniProt ID: O33472
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 263 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3876043.612125 |
---|---|
FMO2-HF: Nuclear repulsion | 3768785.687421 |
FMO2-HF: Total energy | -107257.924704 |
FMO2-MP2: Total energy | -107568.880078 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034184/ligand_interaction/ligand_F034184.png)
Ligand Interaction
![ligand interaction](./Kdata/F034184/ligand_interaction/ligand_interaction_F034184.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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-22.166 | -19.721 | 18.499 | -9.848 | -11.095 | 0.003 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | SER | 0 | 0.020 | 0.013 | 3.142 | -2.908 | -0.589 | 0.155 | -1.185 | -1.289 | -0.001 |
4 | A | 4 | LEU | 0 | 0.029 | 0.043 | 5.344 | 0.486 | 0.582 | -0.001 | -0.007 | -0.088 | 0.000 |
5 | A | 5 | ASN | 0 | -0.066 | -0.043 | 8.510 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | -0.016 | 0.001 | 10.927 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASN | 0 | -0.050 | -0.037 | 13.832 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLY | 0 | 0.032 | 0.021 | 17.030 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | THR | 0 | -0.049 | -0.036 | 13.121 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | 0.007 | 0.009 | 6.394 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | MET | 0 | 0.031 | 0.034 | 7.453 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | THR | 0 | -0.065 | -0.059 | 1.999 | -1.600 | -1.164 | 1.605 | -0.897 | -1.144 | 0.000 |
13 | A | 13 | TYR | 0 | -0.085 | -0.057 | 2.842 | 0.460 | 1.857 | 0.253 | -0.566 | -1.085 | -0.002 |
14 | A | 14 | SER | 0 | 0.037 | 0.009 | 2.302 | -7.646 | -5.660 | 3.736 | -2.736 | -2.985 | -0.031 |
15 | A | 15 | GLU | -1 | -0.746 | -0.841 | 3.639 | -1.898 | -1.718 | 0.017 | -0.030 | -0.167 | 0.000 |
16 | A | 16 | SER | 0 | -0.074 | -0.045 | 6.459 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | 0.078 | 0.040 | 9.078 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ASP | -1 | -0.933 | -0.965 | 12.057 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.004 | -0.019 | 12.865 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | HIS | 0 | -0.052 | -0.007 | 14.351 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ALA | 0 | 0.025 | 0.011 | 17.095 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | PRO | 0 | -0.009 | -0.006 | 17.772 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | THR | 0 | 0.043 | 0.027 | 13.566 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | -0.051 | -0.021 | 14.340 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | PHE | 0 | 0.014 | 0.004 | 10.871 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LEU | 0 | -0.024 | -0.029 | 10.784 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | 0.007 | 0.000 | 10.920 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | SER | 0 | 0.044 | -0.001 | 12.136 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.024 | 0.027 | 13.933 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | TRP | 0 | 0.054 | 0.011 | 14.877 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | CYS | 0 | -0.051 | -0.016 | 15.149 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLN | 0 | -0.033 | -0.036 | 13.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.744 | -0.857 | 7.089 | 4.035 | 4.035 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | HIS | 1 | 0.908 | 0.920 | 2.221 | -16.945 | -21.107 | 12.735 | -4.421 | -4.152 | 0.037 |
35 | A | 35 | ARG | 1 | 0.733 | 0.838 | 5.698 | -2.579 | -2.579 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LEU | 0 | -0.038 | -0.003 | 7.213 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | PHE | 0 | -0.015 | -0.035 | 8.805 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | LYS | 1 | 0.829 | 0.915 | 7.145 | -0.930 | -0.930 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ASN | 0 | -0.061 | -0.042 | 8.022 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LEU | 0 | 0.013 | 0.001 | 11.432 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | 0.035 | 0.011 | 8.288 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | PRO | 0 | -0.013 | -0.010 | 8.414 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LEU | 0 | -0.033 | -0.005 | 10.818 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | LEU | 0 | -0.019 | -0.014 | 13.653 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ALA | 0 | 0.015 | 0.012 | 11.389 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ARG | 1 | 0.778 | 0.873 | 13.504 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ASP | -1 | -0.822 | -0.875 | 17.026 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | PHE | 0 | 0.026 | 0.007 | 15.972 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | HIS | 0 | -0.032 | 0.008 | 10.784 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | VAL | 0 | 0.007 | -0.024 | 10.654 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ILE | 0 | -0.001 | 0.004 | 7.399 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | CYS | 0 | -0.049 | -0.005 | 6.819 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PRO | 0 | 0.009 | -0.012 | 5.786 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ASP | -1 | -0.781 | -0.832 | 4.659 | 4.797 | 4.990 | -0.001 | -0.006 | -0.185 | 0.000 |
55 | A | 55 | TRP | 0 | 0.002 | -0.022 | 7.625 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ARG | 0 | 0.092 | 0.048 | 10.478 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLY | 0 | 0.021 | 0.018 | 11.732 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | HIS | 0 | -0.061 | -0.046 | 10.200 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASP | -1 | -0.782 | -0.867 | 6.516 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ALA | 0 | -0.014 | -0.022 | 5.972 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.856 | 0.922 | 7.663 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLN | 0 | -0.009 | 0.025 | 10.103 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | THR | 0 | -0.068 | -0.041 | 10.691 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ASP | -1 | -0.895 | -0.950 | 13.267 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | SER | 0 | -0.029 | -0.029 | 16.054 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLY | 0 | -0.034 | 0.000 | 18.666 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ASP | -1 | -0.849 | -0.920 | 19.677 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | PHE | 0 | 0.016 | -0.009 | 15.816 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASP | -1 | -0.834 | -0.903 | 21.263 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | SER | 0 | -0.012 | -0.032 | 20.209 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLN | 0 | -0.027 | -0.026 | 20.575 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | THR | 0 | 0.045 | 0.020 | 18.239 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LEU | 0 | -0.052 | 0.007 | 14.624 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ALA | 0 | 0.047 | 0.009 | 16.052 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLN | 0 | 0.005 | 0.007 | 18.160 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ASP | -1 | -0.770 | -0.892 | 13.449 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LEU | 0 | 0.004 | -0.005 | 13.397 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LEU | 0 | -0.017 | -0.006 | 14.829 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ALA | 0 | -0.008 | -0.001 | 16.148 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | PHE | 0 | -0.033 | -0.023 | 7.514 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ILE | 0 | -0.018 | -0.021 | 13.600 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ASP | -1 | -0.958 | -0.951 | 15.601 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ALA | 0 | 0.051 | 0.035 | 14.054 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LYS | 1 | 0.782 | 0.880 | 9.197 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLY | 0 | -0.045 | -0.007 | 14.283 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ILE | 0 | -0.061 | -0.036 | 12.937 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ARG | 1 | 0.926 | 0.950 | 17.669 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASP | -1 | -0.908 | -0.953 | 20.653 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | PHE | 0 | -0.036 | -0.019 | 16.698 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLN | 0 | 0.005 | 0.012 | 17.733 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | MET | 0 | -0.007 | 0.003 | 16.292 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | VAL | 0 | 0.000 | 0.007 | 16.002 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | SER | 0 | 0.016 | 0.003 | 15.771 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | THR | 0 | 0.035 | 0.005 | 16.184 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | SER | 0 | -0.019 | -0.007 | 18.239 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | HIS | 0 | 0.058 | 0.011 | 20.683 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLY | 0 | 0.056 | 0.031 | 17.535 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | CYS | 0 | -0.113 | -0.031 | 18.320 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | TRP | 0 | 0.049 | 0.033 | 21.218 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | VAL | 0 | -0.005 | 0.014 | 17.051 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ASN | 0 | 0.006 | 0.003 | 19.117 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ILE | 0 | 0.010 | -0.013 | 20.205 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ASP | -1 | -0.775 | -0.879 | 22.255 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.003 | 0.003 | 18.593 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | CYS | 0 | -0.111 | -0.067 | 22.009 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLU | -1 | -0.858 | -0.886 | 24.398 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | -0.101 | -0.047 | 22.995 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | LEU | 0 | -0.041 | -0.026 | 21.135 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | -0.045 | -0.041 | 25.171 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | 0.107 | 0.068 | 26.654 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ALA | 0 | -0.046 | -0.044 | 28.037 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ARG | 1 | 0.877 | 0.953 | 21.059 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | 0.048 | 0.035 | 20.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | PRO | 0 | 0.009 | 0.015 | 24.535 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LYS | 1 | 0.880 | 0.933 | 24.655 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | THR | 0 | 0.008 | -0.009 | 21.490 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ILE | 0 | -0.050 | -0.013 | 20.636 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ILE | 0 | -0.003 | 0.006 | 20.582 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ILE | 0 | 0.025 | -0.006 | 17.410 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ASP | -1 | -0.740 | -0.872 | 21.155 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | TRP | 0 | 0.020 | -0.007 | 23.030 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LEU | 0 | -0.025 | -0.009 | 24.843 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | LEU | 0 | 0.050 | 0.015 | 28.068 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLN | 0 | 0.030 | 0.000 | 30.658 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | PRO | 0 | -0.013 | 0.026 | 32.149 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | HIS | 0 | 0.032 | 0.002 | 31.492 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | PRO | 0 | 0.013 | -0.015 | 35.031 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLY | 0 | 0.054 | 0.027 | 34.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PHE | 0 | 0.015 | 0.006 | 27.129 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | TRP | 0 | 0.015 | -0.006 | 31.366 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | GLN | 0 | -0.069 | -0.027 | 33.214 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | GLN | 0 | 0.050 | 0.045 | 29.300 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | LEU | 0 | -0.010 | -0.006 | 26.760 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ALA | 0 | -0.015 | 0.006 | 29.420 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLU | -1 | -0.879 | -0.941 | 31.332 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLY | 0 | -0.001 | -0.012 | 27.495 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | GLN | 0 | -0.060 | -0.068 | 26.878 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | HIS | 0 | 0.007 | 0.005 | 28.622 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | PRO | 0 | 0.025 | -0.002 | 29.201 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | THR | 0 | -0.082 | -0.040 | 29.643 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLU | -1 | -0.918 | -0.963 | 30.867 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | TYR | 0 | 0.016 | 0.037 | 24.058 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | VAL | 0 | -0.024 | -0.005 | 25.282 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ALA | 0 | 0.058 | 0.032 | 27.159 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | GLY | 0 | 0.044 | 0.023 | 29.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ARG | 1 | 0.829 | 0.912 | 20.036 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLN | 0 | -0.125 | -0.077 | 24.937 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | SER | 0 | 0.007 | -0.004 | 26.381 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | PHE | 0 | 0.039 | 0.012 | 24.386 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.036 | -0.017 | 19.799 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASP | -1 | -0.828 | -0.902 | 24.025 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | GLU | -1 | -0.918 | -0.948 | 27.156 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | TRP | 0 | -0.051 | -0.052 | 20.591 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ALA | 0 | -0.014 | -0.010 | 22.843 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLU | -1 | -0.762 | -0.856 | 23.806 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | THR | 0 | -0.090 | -0.068 | 27.037 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | THR | 0 | -0.104 | -0.042 | 23.041 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | ASP | -1 | -0.864 | -0.931 | 24.307 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ASN | 0 | 0.015 | -0.015 | 18.098 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ALA | 0 | 0.038 | 0.020 | 17.744 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ASP | -1 | -0.763 | -0.860 | 13.801 | 0.657 | 0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | VAL | 0 | -0.010 | -0.004 | 14.725 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | LEU | 0 | -0.003 | -0.007 | 17.201 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | ASN | 0 | -0.016 | -0.011 | 11.945 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | HIS | 0 | 0.028 | 0.008 | 12.009 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | LEU | 0 | -0.039 | -0.022 | 14.632 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ARG | 1 | 0.887 | 0.941 | 16.810 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ASN | 0 | -0.035 | -0.019 | 13.629 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLU | -1 | -0.845 | -0.902 | 10.322 | 1.348 | 1.348 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | MET | 0 | 0.010 | 0.021 | 13.139 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | PRO | 0 | -0.053 | -0.025 | 16.109 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | TRP | 0 | -0.034 | -0.008 | 10.454 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | PHE | 0 | -0.014 | 0.005 | 11.188 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | HIS | 0 | 0.051 | 0.019 | 16.236 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | GLY | 0 | 0.030 | 0.003 | 19.003 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLU | -1 | -0.883 | -0.948 | 21.046 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | MET | 0 | -0.059 | -0.012 | 14.710 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | TRP | 0 | -0.008 | -0.019 | 19.093 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLN | 0 | -0.020 | -0.007 | 21.264 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ARG | 1 | 0.886 | 0.976 | 17.877 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | ALA | 0 | 0.036 | 0.017 | 19.835 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | CYS | 0 | -0.056 | -0.013 | 21.576 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ARG | 1 | 0.819 | 0.884 | 24.261 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | GLU | -1 | -0.853 | -0.921 | 21.753 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ILE | 0 | -0.020 | -0.003 | 21.835 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | GLU | -1 | -0.849 | -0.911 | 25.245 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ALA | 0 | 0.016 | -0.006 | 27.245 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ASN | 0 | -0.040 | -0.017 | 24.488 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | TYR | 0 | -0.005 | -0.032 | 27.072 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ARG | 1 | 0.811 | 0.912 | 30.724 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | THR | 0 | -0.064 | -0.020 | 30.631 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | TRP | 0 | 0.009 | -0.011 | 28.378 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | GLY | 0 | 0.013 | 0.025 | 32.730 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | SER | 0 | -0.064 | -0.093 | 31.687 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | PRO | 0 | 0.001 | 0.015 | 27.671 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | LEU | 0 | -0.002 | -0.003 | 29.669 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.884 | -0.891 | 32.691 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ARG | 1 | 0.804 | 0.879 | 26.426 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | MET | 0 | -0.007 | 0.016 | 28.236 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ASP | -1 | -0.779 | -0.912 | 30.790 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | SER | 0 | -0.106 | -0.040 | 32.828 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | LEU | 0 | 0.009 | 0.020 | 28.279 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | PRO | 0 | 0.008 | 0.003 | 31.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | GLN | 0 | -0.053 | -0.035 | 32.317 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LYS | 1 | 0.764 | 0.875 | 31.112 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | PRO | 0 | 0.019 | 0.023 | 26.701 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | GLU | -1 | -0.861 | -0.926 | 28.726 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | ILE | 0 | -0.025 | -0.027 | 25.818 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | CYS | 0 | -0.058 | -0.015 | 25.317 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | HIS | 0 | -0.015 | -0.009 | 24.697 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ILE | 0 | 0.029 | 0.011 | 20.966 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | TYR | 0 | -0.005 | -0.005 | 23.439 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | SER | 0 | -0.047 | -0.044 | 24.165 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | GLN | 0 | -0.033 | -0.015 | 25.054 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | PRO | 0 | 0.028 | 0.006 | 26.975 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | LEU | 0 | -0.070 | -0.016 | 27.858 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | SER | 0 | -0.038 | -0.025 | 31.372 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | GLN | 0 | 0.042 | 0.009 | 34.482 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | ASP | -1 | -0.832 | -0.918 | 36.738 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | TYR | 0 | 0.040 | 0.031 | 28.529 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ARG | 1 | 0.883 | 0.933 | 30.888 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | GLN | 0 | -0.069 | -0.050 | 34.114 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | LEU | 0 | 0.022 | 0.011 | 34.871 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | GLN | 0 | 0.012 | 0.020 | 29.673 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | LEU | 0 | -0.047 | -0.025 | 34.457 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | GLU | -1 | -0.879 | -0.926 | 36.607 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | PHE | 0 | 0.002 | 0.007 | 34.166 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ALA | 0 | 0.003 | -0.018 | 34.648 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ALA | 0 | -0.065 | -0.013 | 36.505 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | GLY | 0 | -0.033 | -0.010 | 39.703 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | HIS | 1 | 0.806 | 0.912 | 36.148 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | SER | 0 | 0.036 | 0.006 | 35.860 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | TRP | 0 | 0.029 | 0.040 | 30.770 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | PHE | 0 | -0.025 | -0.018 | 29.154 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | HIS | 0 | -0.046 | -0.028 | 29.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | PRO | 0 | 0.005 | 0.015 | 28.816 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ARG | 1 | 0.920 | 0.936 | 26.228 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | HIS | 0 | 0.037 | 0.035 | 26.578 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | ILE | 0 | -0.015 | -0.006 | 22.735 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | PRO | 0 | -0.016 | 0.006 | 25.987 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | GLY | 0 | 0.007 | 0.021 | 24.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | ARG | 1 | 0.797 | 0.873 | 25.002 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.026 | 0.012 | 20.136 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | HIS | 1 | 0.830 | 0.931 | 20.985 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | PHE | 0 | 0.006 | -0.006 | 16.536 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | PRO | 0 | 0.078 | 0.047 | 18.041 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | SER | 0 | -0.025 | -0.011 | 13.814 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | LEU | 0 | -0.056 | -0.019 | 11.726 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | GLU | -1 | -0.758 | -0.900 | 15.264 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | ASN | 0 | -0.068 | -0.036 | 18.620 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | PRO | 0 | 0.043 | 0.036 | 14.909 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | VAL | 0 | 0.018 | -0.008 | 16.940 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | ALA | 0 | 0.002 | 0.007 | 19.591 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | VAL | 0 | 0.039 | 0.008 | 17.635 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | 0.019 | 0.007 | 17.051 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.044 | -0.022 | 18.646 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | ALA | 0 | 0.018 | 0.013 | 22.192 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | ILE | 0 | 0.008 | 0.002 | 17.158 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ARG | 1 | 0.811 | 0.894 | 18.682 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | GLU | -1 | -0.894 | -0.934 | 22.093 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | PHE | 0 | -0.030 | -0.016 | 24.427 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.040 | -0.028 | 19.809 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | GLN | 0 | -0.052 | -0.004 | 23.987 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |