![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3925L
Calculation Name: 1NRI-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1NRI
Chain ID: A
UniProt ID: P44862
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 248 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2840988.68902 |
---|---|
FMO2-HF: Nuclear repulsion | 2746608.389625 |
FMO2-HF: Total energy | -94380.299395 |
FMO2-MP2: Total energy | -94649.536368 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031758/ligand_interaction/ligand_F031758.png)
Ligand Interaction
![ligand interaction](./Kdata/F031758/ligand_interaction/ligand_interaction_F031758.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:LEU)
Summations of interaction energy for
fragment #1(A:9:LEU)
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. |
-7.162 | -1.935 | 2.327 | -2.315 | -5.238 | -0.003 |
Interaction energy analysis for fragmet #1(A:9:LEU)
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 | THR | 0 | -0.038 | -0.013 | 3.072 | -2.823 | -0.245 | -0.015 | -1.176 | -1.387 | 0.001 |
4 | A | 12 | LEU | 0 | -0.017 | 0.005 | 2.544 | -1.036 | 0.277 | 0.728 | -0.528 | -1.513 | -0.001 |
5 | A | 13 | ILE | 0 | 0.080 | 0.038 | 4.906 | -0.142 | -0.125 | -0.001 | -0.003 | -0.013 | 0.000 |
6 | A | 14 | THR | 0 | -0.041 | -0.044 | 5.498 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | GLU | -1 | -0.918 | -0.937 | 2.299 | -3.780 | -2.687 | 1.617 | -0.595 | -2.115 | -0.003 |
8 | A | 16 | GLN | 0 | -0.039 | -0.012 | 4.866 | 0.268 | 0.340 | -0.001 | -0.003 | -0.068 | 0.000 |
9 | A | 17 | ARG | 1 | 0.914 | 0.951 | 7.518 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | ASN | 0 | -0.015 | -0.018 | 10.230 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | PRO | 0 | -0.005 | -0.015 | 13.634 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | ASN | 0 | 0.003 | 0.001 | 16.405 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | SER | 0 | -0.008 | -0.015 | 15.062 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | VAL | 0 | -0.043 | -0.016 | 15.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | ASP | -1 | -0.891 | -0.937 | 17.216 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | ILE | 0 | 0.056 | 0.032 | 17.127 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | ASP | -1 | -0.923 | -0.952 | 18.788 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | ARG | 1 | 0.819 | 0.888 | 20.012 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | GLN | 0 | -0.040 | -0.007 | 22.133 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | SER | 0 | 0.004 | -0.005 | 25.442 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | THR | 0 | 0.071 | 0.008 | 26.524 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | LEU | 0 | -0.013 | -0.004 | 27.009 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | GLU | -1 | -0.764 | -0.845 | 25.034 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | ILE | 0 | 0.012 | 0.019 | 21.580 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | VAL | 0 | -0.014 | -0.019 | 22.932 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | ARG | 1 | 0.796 | 0.875 | 25.110 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | LEU | 0 | 0.010 | 0.005 | 19.595 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | MET | 0 | -0.035 | -0.022 | 19.513 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | ASN | 0 | 0.044 | 0.028 | 21.474 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | GLU | -1 | -0.865 | -0.927 | 23.125 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | GLU | -1 | -0.819 | -0.895 | 17.819 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | ASP | -1 | -0.899 | -0.955 | 20.476 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | LYS | 1 | 0.737 | 0.858 | 22.025 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | LEU | 0 | -0.012 | -0.004 | 19.239 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | VAL | 0 | -0.011 | -0.003 | 18.661 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | PRO | 0 | 0.004 | -0.010 | 21.038 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | LEU | 0 | 0.024 | 0.022 | 22.997 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | ALA | 0 | -0.007 | 0.004 | 18.615 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | ILE | 0 | -0.017 | -0.021 | 20.404 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | GLU | -1 | -0.932 | -0.959 | 22.630 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | SER | 0 | -0.044 | -0.026 | 21.536 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | CYS | 0 | -0.067 | -0.020 | 20.377 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | LEU | 0 | -0.003 | 0.007 | 22.949 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | PRO | 0 | -0.003 | 0.004 | 25.560 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | GLN | 0 | 0.036 | 0.011 | 22.188 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | ILE | 0 | -0.007 | -0.009 | 22.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | SER | 0 | -0.033 | -0.019 | 25.786 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | LEU | 0 | 0.035 | 0.029 | 26.984 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | ALA | 0 | -0.006 | -0.013 | 25.279 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | VAL | 0 | -0.018 | -0.006 | 27.413 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | GLU | -1 | -0.891 | -0.944 | 30.271 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | GLN | 0 | -0.035 | -0.031 | 29.254 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | ILE | 0 | -0.015 | -0.001 | 26.586 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | VAL | 0 | 0.002 | 0.007 | 30.958 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | GLN | 0 | 0.009 | 0.013 | 34.434 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | ALA | 0 | 0.030 | 0.022 | 32.053 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | PHE | 0 | -0.021 | -0.015 | 31.381 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | GLN | 0 | -0.051 | -0.028 | 35.492 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | GLN | 0 | -0.095 | -0.051 | 36.747 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | GLY | 0 | -0.052 | -0.013 | 37.926 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | GLY | 0 | -0.024 | 0.004 | 33.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | ARG | 1 | 0.715 | 0.826 | 31.078 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | LEU | 0 | 0.010 | 0.013 | 25.749 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | ILE | 0 | -0.022 | -0.022 | 24.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | TYR | 0 | -0.034 | -0.037 | 21.584 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | ILE | 0 | 0.030 | 0.028 | 18.003 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | GLY | 0 | 0.059 | 0.026 | 15.621 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | ALA | 0 | 0.065 | 0.028 | 12.498 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | GLY | 0 | 0.015 | 0.003 | 13.840 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | THR | 0 | -0.012 | -0.029 | 14.134 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | SER | 0 | 0.027 | 0.008 | 13.624 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | GLY | 0 | 0.033 | 0.023 | 15.637 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | ARG | 1 | 0.825 | 0.899 | 16.892 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | LEU | 0 | -0.027 | 0.001 | 17.413 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | GLY | 0 | 0.056 | 0.039 | 20.104 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | VAL | 0 | -0.018 | -0.015 | 21.887 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | LEU | 0 | -0.053 | -0.024 | 23.536 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | ASP | -1 | -0.751 | -0.838 | 24.526 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | ALA | 0 | 0.042 | 0.016 | 26.029 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | SER | 0 | -0.114 | -0.063 | 27.930 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | GLU | -1 | -0.841 | -0.936 | 28.572 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | CYS | 0 | 0.006 | 0.012 | 30.221 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | PRO | 0 | 0.010 | 0.019 | 32.925 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | PRO | 0 | -0.044 | -0.027 | 34.356 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | THR | 0 | -0.043 | -0.037 | 34.281 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | PHE | 0 | 0.019 | -0.017 | 32.733 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | GLY | 0 | 0.041 | 0.033 | 38.018 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | VAL | 0 | -0.049 | -0.008 | 34.997 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | SER | 0 | 0.035 | 0.003 | 37.569 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | THR | 0 | 0.033 | -0.007 | 33.874 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | GLU | -1 | -0.863 | -0.917 | 32.675 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | MET | 0 | -0.015 | 0.013 | 32.672 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | VAL | 0 | 0.036 | 0.013 | 27.875 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | LYS | 1 | 0.825 | 0.915 | 27.950 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | GLY | 0 | 0.029 | 0.013 | 24.053 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | ILE | 0 | -0.031 | -0.016 | 21.121 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | ILE | 0 | -0.040 | -0.022 | 18.171 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | ALA | 0 | 0.001 | 0.005 | 15.648 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | GLY | 0 | 0.013 | -0.015 | 17.692 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | GLY | 0 | 0.015 | 0.022 | 19.359 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | GLU | -1 | -0.848 | -0.949 | 22.169 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | CYS | 0 | -0.049 | -0.025 | 22.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | ALA | 0 | 0.039 | 0.026 | 18.459 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | ILE | 0 | 0.006 | 0.016 | 19.690 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | ARG | 1 | 0.899 | 0.955 | 21.820 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | HIS | 0 | -0.023 | -0.016 | 19.713 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | PRO | 0 | -0.013 | -0.015 | 14.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | VAL | 0 | 0.005 | 0.018 | 16.189 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | GLU | -1 | -0.883 | -0.960 | 13.228 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | GLY | 0 | 0.053 | 0.038 | 12.309 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | ALA | 0 | -0.034 | -0.016 | 13.389 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | GLU | -1 | -0.857 | -0.924 | 7.662 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | ASP | -1 | -0.853 | -0.939 | 8.850 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | ASN | 0 | -0.029 | -0.010 | 11.773 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | THR | 0 | 0.036 | 0.004 | 14.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | LYS | 1 | 0.950 | 0.971 | 16.557 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | ALA | 0 | 0.017 | 0.009 | 18.632 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | VAL | 0 | 0.043 | 0.043 | 17.928 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | LEU | 0 | 0.010 | 0.006 | 20.092 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | ASN | 0 | -0.057 | -0.024 | 23.059 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | ASP | -1 | -0.805 | -0.881 | 21.035 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | LEU | 0 | -0.004 | -0.001 | 21.975 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | GLN | 0 | -0.023 | -0.021 | 25.489 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | SER | 0 | -0.073 | -0.025 | 27.231 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | ILE | 0 | -0.036 | -0.008 | 27.102 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | HIS | 0 | -0.009 | -0.016 | 30.291 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | PHE | 0 | -0.021 | 0.000 | 26.256 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | SER | 0 | -0.013 | -0.015 | 29.299 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | LYS | 1 | 0.869 | 0.913 | 30.054 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | ASN | 0 | -0.008 | -0.010 | 31.129 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | ASP | -1 | -0.778 | -0.846 | 29.255 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | VAL | 0 | 0.021 | 0.015 | 25.899 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | LEU | 0 | -0.041 | -0.014 | 21.060 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | VAL | 0 | 0.012 | 0.000 | 20.108 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | GLY | 0 | -0.004 | -0.014 | 17.281 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | ILE | 0 | -0.041 | -0.025 | 15.530 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | ALA | 0 | 0.016 | -0.017 | 10.630 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | ALA | 0 | 0.032 | 0.027 | 9.659 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | SER | 0 | 0.032 | 0.016 | 5.674 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | GLY | 0 | 0.067 | 0.024 | 7.526 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | ARG | 1 | 0.899 | 0.934 | 4.293 | 0.704 | 0.858 | -0.001 | -0.010 | -0.142 | 0.000 |
142 | A | 150 | THR | 0 | -0.038 | -0.030 | 8.121 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | PRO | 0 | 0.009 | 0.011 | 8.100 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | TYR | 0 | -0.077 | -0.066 | 11.272 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | VAL | 0 | 0.026 | -0.004 | 13.025 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | ILE | 0 | -0.003 | 0.022 | 10.143 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | ALA | 0 | 0.015 | 0.006 | 14.388 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | GLY | 0 | 0.017 | 0.002 | 17.094 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | LEU | 0 | -0.015 | -0.014 | 15.784 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | GLN | 0 | 0.028 | 0.017 | 16.150 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | TYR | 0 | 0.005 | 0.014 | 20.136 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 160 | ALA | 0 | 0.031 | 0.009 | 22.500 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 161 | LYS | 1 | 0.916 | 0.943 | 22.465 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 162 | SER | 0 | -0.068 | -0.046 | 23.732 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 163 | LEU | 0 | -0.065 | -0.023 | 26.146 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 164 | GLY | 0 | -0.045 | -0.019 | 27.734 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 165 | ALA | 0 | -0.010 | 0.010 | 26.519 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 166 | LEU | 0 | 0.008 | 0.023 | 26.218 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 167 | THR | 0 | -0.050 | -0.051 | 21.348 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 168 | ILE | 0 | 0.000 | -0.006 | 21.046 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 169 | SER | 0 | 0.023 | 0.024 | 15.836 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 170 | ILE | 0 | 0.017 | 0.012 | 16.492 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 171 | ALA | 0 | -0.019 | -0.012 | 11.651 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 172 | SER | 0 | -0.010 | -0.034 | 10.930 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 173 | ASN | 0 | -0.049 | -0.019 | 6.677 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 174 | PRO | 0 | 0.021 | 0.008 | 10.089 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 175 | LYS | 1 | 0.908 | 0.952 | 11.217 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 176 | SER | 0 | 0.010 | 0.028 | 10.320 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 177 | GLU | -1 | -0.827 | -0.937 | 10.536 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 178 | MET | 0 | -0.060 | -0.027 | 11.992 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 179 | ALA | 0 | -0.026 | -0.007 | 13.947 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 180 | GLU | -1 | -1.001 | -0.991 | 15.086 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 181 | ILE | 0 | -0.079 | -0.031 | 15.089 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 182 | ALA | 0 | -0.046 | -0.026 | 18.048 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 183 | ASP | -1 | -0.795 | -0.847 | 19.977 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 184 | ILE | 0 | -0.020 | -0.010 | 22.685 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 185 | ALA | 0 | 0.004 | 0.004 | 17.700 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 186 | ILE | 0 | -0.017 | -0.010 | 18.994 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 187 | GLU | -1 | -0.841 | -0.942 | 14.613 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 188 | THR | 0 | 0.015 | 0.003 | 15.503 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 189 | ILE | 0 | -0.026 | -0.016 | 13.081 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 190 | VAL | 0 | 0.029 | 0.013 | 14.016 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 191 | GLY | 0 | 0.025 | 0.037 | 13.486 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 192 | PRO | 0 | -0.002 | -0.014 | 10.861 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 193 | GLU | -1 | -0.734 | -0.864 | 11.036 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 194 | ILE | 0 | 0.031 | 0.013 | 12.780 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 195 | LEU | 0 | -0.010 | 0.025 | 11.458 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 196 | THR | 0 | 0.003 | -0.033 | 7.055 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 197 | GLY | 0 | 0.139 | 0.079 | 7.014 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 198 | SER | 0 | -0.069 | -0.017 | 7.809 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 199 | SER | 0 | 0.039 | -0.004 | 8.500 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 200 | ARG | 1 | 0.875 | 0.934 | 11.080 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 201 | LEU | 0 | -0.048 | -0.017 | 14.095 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 202 | LYS | 1 | 0.869 | 0.917 | 15.008 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 203 | SER | 0 | -0.012 | -0.008 | 12.378 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 204 | GLY | 0 | -0.013 | 0.010 | 14.542 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 205 | THR | 0 | -0.009 | -0.017 | 16.463 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 206 | ALA | 0 | 0.029 | 0.009 | 16.998 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 207 | GLN | 0 | 0.046 | 0.031 | 13.093 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 208 | LYS | 1 | 0.845 | 0.934 | 18.688 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 209 | MET | 0 | -0.027 | -0.008 | 21.812 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 210 | VAL | 0 | 0.034 | 0.017 | 20.534 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 211 | LEU | 0 | -0.015 | -0.009 | 20.226 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 212 | ASN | 0 | 0.010 | 0.001 | 23.898 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 213 | MET | 0 | -0.029 | 0.003 | 26.336 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 214 | LEU | 0 | 0.011 | 0.012 | 23.577 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 215 | THR | 0 | 0.020 | 0.023 | 27.758 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 216 | THR | 0 | -0.044 | -0.025 | 30.020 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 217 | ALA | 0 | -0.003 | -0.001 | 31.319 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 218 | SER | 0 | 0.014 | -0.027 | 31.139 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 219 | MET | 0 | -0.007 | -0.009 | 33.154 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 220 | ILE | 0 | -0.025 | -0.016 | 35.677 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 221 | LEU | 0 | -0.018 | -0.008 | 35.008 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 222 | LEU | 0 | -0.049 | -0.015 | 36.245 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 223 | GLY | 0 | -0.010 | 0.004 | 39.576 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 224 | LYS | 1 | 0.790 | 0.915 | 38.595 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 225 | CYS | 0 | -0.074 | -0.061 | 39.820 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 226 | TYR | 0 | -0.029 | -0.017 | 41.937 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 227 | GLU | -1 | -0.857 | -0.907 | 44.914 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 228 | ASN | 0 | -0.020 | -0.018 | 40.981 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 229 | LEU | 0 | -0.022 | -0.009 | 41.852 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 230 | MET | 0 | 0.028 | 0.032 | 37.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 231 | VAL | 0 | -0.005 | -0.027 | 41.653 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 232 | ASP | -1 | -0.818 | -0.876 | 41.009 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 233 | VAL | 0 | -0.063 | -0.023 | 40.609 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 234 | GLN | 0 | 0.000 | 0.008 | 39.275 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 235 | ALA | 0 | -0.063 | -0.040 | 41.280 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 236 | SER | 0 | 0.056 | 0.027 | 39.473 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 237 | ASN | 0 | -0.006 | -0.016 | 40.056 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 238 | GLU | -1 | -0.752 | -0.873 | 43.842 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 239 | LYS | 1 | 0.958 | 0.993 | 38.075 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 240 | LEU | 0 | -0.008 | -0.006 | 39.047 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 241 | LYS | 1 | 0.908 | 0.939 | 43.442 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 242 | ALA | 0 | -0.029 | -0.013 | 47.022 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 243 | ARG | 1 | 0.877 | 0.919 | 38.477 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 244 | ALA | 0 | 0.064 | 0.039 | 46.026 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 245 | VAL | 0 | 0.000 | -0.004 | 47.299 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 246 | ARG | 1 | 0.894 | 0.943 | 46.516 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 247 | ILE | 0 | -0.023 | -0.010 | 43.721 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 306 | VAL | 0 | 0.060 | 0.033 | 48.175 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 249 | MET | 0 | -0.081 | -0.053 | 51.386 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 250 | GLN | 0 | -0.030 | -0.011 | 46.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 251 | ALA | 0 | 0.012 | 0.021 | 49.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 252 | THR | 0 | -0.020 | -0.008 | 51.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 253 | ASP | -1 | -0.862 | -0.931 | 55.116 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 254 | CYS | 0 | -0.079 | 0.000 | 55.852 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 255 | ASN | 0 | -0.031 | -0.040 | 57.479 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 256 | LYS | 1 | 0.976 | 0.998 | 51.618 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |