![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 1NNQZ
Calculation Name: 3MDK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3MDK
Chain ID: A
UniProt ID: Q88N92
Base Structure: X-ray
Registration Date: 2023-09-21
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 200 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2363812.928426 |
---|---|
FMO2-HF: Nuclear repulsion | 2282589.996866 |
FMO2-HF: Total energy | -81222.931561 |
FMO2-MP2: Total energy | -81456.021377 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033783/ligand_interaction/ligand_F033783.png)
Ligand Interaction
![ligand interaction](./Kdata/F033783/ligand_interaction/ligand_interaction_F033783.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:6:ARG)
Summations of interaction energy for
fragment #1(A:6:ARG)
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. |
-146.73 | -136.737 | 14.775 | -9.231 | -15.539 | -0.086 |
Interaction energy analysis for fragmet #1(A:6:ARG)
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 | 8 | ALA | 0 | -0.009 | -0.012 | 2.682 | -12.066 | -9.400 | 0.945 | -1.700 | -1.911 | -0.008 |
4 | A | 9 | CYS | 0 | -0.003 | -0.012 | 5.316 | 5.644 | 5.740 | -0.001 | -0.006 | -0.089 | 0.000 |
5 | A | 10 | TYR | 0 | -0.025 | -0.003 | 8.611 | -1.845 | -1.845 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | SER | 0 | -0.009 | -0.025 | 10.849 | 1.621 | 1.621 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | ASP | -1 | -0.736 | -0.868 | 12.783 | -16.920 | -16.920 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | PRO | 0 | 0.039 | 0.021 | 13.554 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ALA | 0 | 0.038 | 0.028 | 15.013 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | ASP | -1 | -0.759 | -0.852 | 17.944 | -15.797 | -15.797 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | HIS | 0 | -0.058 | -0.049 | 18.122 | -1.200 | -1.200 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | TYR | 0 | -0.039 | -0.044 | 19.415 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | SER | 0 | -0.025 | -0.054 | 14.626 | -1.096 | -1.096 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | HIS | 0 | -0.005 | 0.022 | 14.712 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | ARG | 1 | 0.838 | 0.890 | 15.874 | 13.588 | 13.588 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | VAL | 0 | 0.000 | 0.004 | 11.701 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | ARG | 1 | 0.762 | 0.834 | 10.453 | 21.074 | 21.074 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | LEU | 0 | -0.011 | 0.000 | 11.794 | -1.132 | -1.132 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | VAL | 0 | 0.033 | 0.002 | 13.345 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | LEU | 0 | -0.039 | -0.027 | 7.447 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | ALA | 0 | 0.001 | 0.011 | 10.024 | -1.293 | -1.293 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | GLU | -1 | -0.773 | -0.863 | 11.391 | -16.144 | -16.144 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | LYS | 1 | 0.717 | 0.842 | 11.241 | 18.813 | 18.813 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | GLY | 0 | 0.004 | 0.017 | 10.298 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | VAL | 0 | -0.047 | -0.010 | 6.475 | -1.817 | -1.817 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | SER | 0 | -0.020 | -0.021 | 2.836 | -11.643 | -9.619 | 0.661 | -1.016 | -1.670 | -0.010 |
27 | A | 32 | VAL | 0 | 0.014 | 0.005 | 2.669 | -9.497 | -5.936 | 1.218 | -1.909 | -2.870 | -0.022 |
28 | A | 33 | GLN | 0 | -0.063 | -0.031 | 1.893 | -37.338 | -35.558 | 11.838 | -5.156 | -8.462 | -0.047 |
29 | A | 34 | LEU | 0 | 0.038 | 0.015 | 3.722 | 9.013 | 8.879 | 0.114 | 0.556 | -0.537 | 0.001 |
30 | A | 35 | ILE | 0 | -0.049 | -0.027 | 5.573 | -3.379 | -3.379 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | ASP | -1 | -0.823 | -0.901 | 8.179 | -23.799 | -23.799 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | VAL | 0 | -0.078 | -0.047 | 11.223 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | ASP | -1 | -0.816 | -0.905 | 14.438 | -14.567 | -14.567 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | PRO | 0 | -0.008 | -0.015 | 17.983 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | ALA | 0 | -0.042 | -0.011 | 20.659 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | HIS | 0 | -0.095 | -0.044 | 19.494 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | LEU | 0 | 0.047 | 0.035 | 18.400 | -0.977 | -0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | PRO | 0 | 0.015 | 0.012 | 14.022 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | ARG | 1 | 0.902 | 0.948 | 16.467 | 15.237 | 15.237 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | LYS | 1 | 1.007 | 0.995 | 11.428 | 23.604 | 23.604 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | LEU | 0 | -0.022 | 0.025 | 13.520 | -1.218 | -1.218 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | ALA | 0 | 0.014 | -0.008 | 15.305 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | GLU | -1 | -0.953 | -0.994 | 15.378 | -17.835 | -17.835 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | VAL | 0 | -0.031 | -0.011 | 12.772 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | ASN | 0 | -0.020 | -0.021 | 16.039 | 1.016 | 1.016 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | PRO | 0 | 0.000 | 0.011 | 18.413 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | TYR | 0 | -0.027 | -0.019 | 21.634 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | GLY | 0 | -0.026 | -0.008 | 19.534 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | SER | 0 | 0.026 | 0.021 | 18.710 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | VAL | 0 | -0.017 | 0.006 | 15.061 | -1.141 | -1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | PRO | 0 | 0.028 | 0.009 | 13.944 | 0.924 | 0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | THR | 0 | -0.070 | -0.044 | 12.970 | 1.679 | 1.679 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | LEU | 0 | -0.006 | 0.007 | 7.950 | -2.091 | -2.091 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | VAL | 0 | -0.021 | -0.020 | 8.249 | 2.417 | 2.417 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | ASP | -1 | -0.808 | -0.887 | 6.443 | -34.351 | -34.351 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | ARG | 1 | 0.850 | 0.903 | 6.940 | 23.119 | 23.119 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ASP | -1 | -0.891 | -0.943 | 8.322 | -18.820 | -18.820 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | LEU | 0 | -0.019 | 0.009 | 11.072 | 1.394 | 1.394 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | ALA | 0 | 0.010 | 0.003 | 11.185 | -1.979 | -1.979 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | LEU | 0 | -0.027 | -0.005 | 13.278 | 1.486 | 1.486 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | TYR | 0 | 0.031 | -0.004 | 14.199 | -0.895 | -0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | GLU | -1 | -0.715 | -0.811 | 16.877 | -13.690 | -13.690 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | SER | 0 | -0.014 | -0.011 | 17.256 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | THR | 0 | -0.042 | -0.059 | 17.599 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | VAL | 0 | 0.016 | 0.009 | 17.758 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | VAL | 0 | -0.003 | 0.001 | 12.545 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | MET | 0 | -0.019 | -0.010 | 14.290 | -0.808 | -0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | GLU | -1 | -0.759 | -0.844 | 16.190 | -13.513 | -13.513 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | TYR | 0 | 0.016 | 0.017 | 9.894 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | LEU | 0 | -0.022 | -0.027 | 9.524 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | GLU | -1 | -0.765 | -0.875 | 13.248 | -15.676 | -15.676 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | GLU | -1 | -0.894 | -0.945 | 16.530 | -13.283 | -13.283 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | ARG | 1 | 0.807 | 0.906 | 8.561 | 23.638 | 23.638 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | TYR | 0 | -0.021 | -0.019 | 7.490 | -1.009 | -1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | PRO | 0 | 0.015 | 0.018 | 13.410 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | HIS | 0 | -0.049 | -0.002 | 15.708 | 0.966 | 0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | PRO | 0 | 0.056 | 0.025 | 15.110 | -1.034 | -1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | PRO | 0 | 0.008 | 0.012 | 17.708 | -0.688 | -0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | LEU | 0 | 0.015 | 0.003 | 16.347 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | MET | 0 | -0.073 | -0.027 | 20.575 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | PRO | 0 | 0.078 | 0.043 | 23.306 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | VAL | 0 | 0.024 | 0.017 | 25.617 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | TYR | 0 | 0.018 | 0.009 | 27.193 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | PRO | 0 | 0.038 | 0.005 | 30.200 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | VAL | 0 | 0.034 | 0.016 | 31.190 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | ALA | 0 | 0.018 | 0.025 | 30.409 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | ARG | 1 | 0.853 | 0.918 | 21.858 | 12.394 | 12.394 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | GLY | 0 | 0.008 | 0.004 | 28.118 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | ASN | 0 | -0.042 | -0.034 | 30.717 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | SER | 0 | 0.054 | 0.026 | 26.174 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | ARG | 1 | 0.830 | 0.871 | 22.697 | 12.196 | 12.196 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | LEU | 0 | -0.036 | -0.006 | 27.354 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | LEU | 0 | 0.000 | 0.003 | 29.380 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | MET | 0 | 0.032 | 0.012 | 22.063 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | HIS | 0 | -0.013 | -0.003 | 26.776 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | ARG | 1 | 0.858 | 0.899 | 28.928 | 8.958 | 8.958 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | ILE | 0 | 0.023 | 0.025 | 26.543 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | GLN | 0 | 0.032 | 0.018 | 25.353 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | ARG | 1 | 0.852 | 0.908 | 28.173 | 9.053 | 9.053 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | ASP | -1 | -0.813 | -0.879 | 31.845 | -8.822 | -8.822 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | TRP | 0 | -0.022 | -0.021 | 30.012 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | CYS | 0 | -0.029 | 0.020 | 26.163 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | ALA | 0 | 0.057 | 0.042 | 28.544 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | LEU | 0 | -0.028 | -0.006 | 31.065 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | ALA | 0 | 0.045 | 0.010 | 27.879 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | ASP | -1 | -0.757 | -0.847 | 26.511 | -12.274 | -12.274 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | THR | 0 | -0.057 | -0.038 | 28.940 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | VAL | 0 | -0.059 | -0.018 | 31.241 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | LEU | 0 | 0.004 | -0.010 | 25.188 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | ASP | -1 | -0.811 | -0.896 | 28.770 | -10.512 | -10.512 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | PRO | 0 | -0.012 | -0.010 | 28.275 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | ARG | 1 | 0.859 | 0.930 | 31.215 | 9.859 | 9.859 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | SER | 0 | -0.013 | 0.006 | 33.484 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | SER | 0 | 0.009 | 0.010 | 35.452 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | GLU | -1 | -0.807 | -0.918 | 37.815 | -8.636 | -8.636 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | ALA | 0 | -0.026 | 0.013 | 39.700 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | ALA | 0 | 0.082 | 0.045 | 37.637 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | ARG | 1 | 0.779 | 0.873 | 33.247 | 9.211 | 9.211 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | THR | 0 | -0.062 | -0.041 | 36.333 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | GLU | -1 | -0.945 | -0.983 | 39.102 | -7.750 | -7.750 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | ALA | 0 | 0.029 | 0.024 | 35.018 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | ARG | 1 | 0.910 | 0.947 | 33.402 | 9.014 | 9.014 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | LYS | 1 | 0.781 | 0.874 | 35.970 | 7.368 | 7.368 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | ALA | 0 | 0.046 | 0.017 | 38.005 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | LEU | 0 | 0.024 | 0.033 | 30.501 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | ARG | 1 | 0.913 | 0.950 | 34.995 | 8.008 | 8.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | GLU | -1 | -0.811 | -0.871 | 36.150 | -7.516 | -7.516 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | SER | 0 | -0.017 | -0.017 | 35.978 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | LEU | 0 | -0.004 | 0.000 | 30.962 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | THR | 0 | -0.041 | -0.039 | 34.888 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | GLY | 0 | -0.040 | -0.014 | 37.795 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | VAL | 0 | 0.004 | 0.001 | 34.024 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | SER | 0 | 0.013 | 0.003 | 35.574 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | PRO | 0 | -0.022 | -0.014 | 36.560 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | LEU | 0 | 0.061 | 0.046 | 35.474 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | PHE | 0 | -0.036 | -0.013 | 29.633 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | SER | 0 | -0.060 | -0.058 | 33.886 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | GLU | -1 | -0.985 | -0.989 | 36.459 | -8.060 | -8.060 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | PHE | 0 | -0.021 | 0.009 | 31.992 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | ALA | 0 | -0.005 | -0.002 | 29.208 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | CYS | 0 | -0.073 | -0.036 | 24.836 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | PHE | 0 | 0.020 | -0.018 | 27.518 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | MET | 0 | -0.041 | -0.007 | 29.351 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | SER | 0 | -0.023 | -0.015 | 27.012 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | ASP | -1 | -0.853 | -0.928 | 29.727 | -9.753 | -9.753 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | GLU | -1 | -0.952 | -0.980 | 24.408 | -12.061 | -12.061 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | GLN | 0 | 0.021 | 0.020 | 20.139 | 0.805 | 0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | SER | 0 | 0.030 | -0.013 | 22.155 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | LEU | 0 | 0.065 | 0.007 | 17.760 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 155 | VAL | 0 | 0.016 | 0.006 | 21.171 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 156 | ASP | -1 | -0.723 | -0.811 | 22.766 | -12.264 | -12.264 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 157 | CYS | 0 | -0.057 | -0.027 | 18.683 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 158 | CYS | 0 | -0.048 | -0.020 | 20.657 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 159 | LEU | 0 | -0.006 | 0.007 | 22.925 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 160 | LEU | 0 | 0.008 | 0.003 | 21.593 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | PRO | 0 | 0.030 | 0.017 | 19.305 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | ILE | 0 | -0.005 | -0.007 | 21.586 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | LEU | 0 | 0.029 | 0.000 | 25.280 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | TRP | 0 | -0.030 | -0.025 | 20.696 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | ARG | 1 | 0.786 | 0.853 | 18.438 | 15.768 | 15.768 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 166 | LEU | 0 | -0.024 | 0.005 | 25.164 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | PRO | 0 | 0.035 | 0.011 | 27.055 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 168 | VAL | 0 | 0.022 | 0.014 | 24.980 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 169 | LEU | 0 | -0.009 | 0.018 | 27.789 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 170 | GLY | 0 | -0.002 | 0.017 | 30.234 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 171 | ILE | 0 | -0.084 | -0.054 | 32.072 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 172 | GLU | -1 | -0.762 | -0.837 | 32.431 | -9.010 | -9.010 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 173 | LEU | 0 | -0.012 | -0.016 | 32.178 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 174 | PRO | 0 | 0.004 | 0.010 | 36.089 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 175 | ARG | 1 | 0.846 | 0.869 | 36.254 | 8.392 | 8.392 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 176 | GLN | 0 | 0.010 | 0.003 | 39.732 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 177 | ALA | 0 | -0.004 | 0.005 | 36.357 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 178 | LYS | 1 | 0.828 | 0.894 | 35.802 | 8.391 | 8.391 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 179 | PRO | 0 | 0.044 | 0.023 | 35.003 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 180 | LEU | 0 | 0.007 | 0.013 | 30.720 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 181 | LEU | 0 | -0.003 | -0.015 | 30.899 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 182 | ASP | -1 | -0.749 | -0.856 | 30.558 | -9.310 | -9.310 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 183 | TYR | 0 | -0.091 | -0.072 | 25.949 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 184 | MET | 0 | -0.043 | -0.025 | 26.573 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 185 | GLU | -1 | -0.979 | -0.977 | 25.749 | -10.613 | -10.613 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 186 | ARG | 1 | 0.808 | 0.908 | 25.863 | 9.976 | 9.976 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 187 | GLN | 0 | -0.001 | -0.009 | 22.685 | -1.002 | -1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 188 | PHE | 0 | -0.007 | -0.020 | 21.309 | -0.631 | -0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 189 | ALA | 0 | -0.002 | 0.007 | 20.664 | -0.655 | -0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 190 | ARG | 1 | 0.754 | 0.860 | 18.883 | 14.977 | 14.977 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 191 | GLU | -1 | -0.905 | -0.958 | 15.331 | -17.246 | -17.246 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 192 | PRO | 0 | 0.007 | 0.005 | 13.812 | -0.997 | -0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 193 | PHE | 0 | 0.057 | 0.031 | 14.258 | -0.938 | -0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 194 | GLN | 0 | 0.021 | 0.018 | 15.731 | -0.911 | -0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 195 | ALA | 0 | -0.016 | -0.010 | 10.441 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 196 | SER | 0 | -0.052 | -0.025 | 10.672 | -1.582 | -1.582 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 197 | LEU | 0 | -0.053 | -0.004 | 12.870 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 198 | SER | 0 | -0.001 | -0.035 | 12.521 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 199 | SER | 0 | 0.003 | -0.008 | 13.555 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 200 | VAL | 0 | 0.074 | 0.038 | 15.628 | 0.964 | 0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 201 | GLU | -1 | -0.722 | -0.831 | 15.579 | -18.241 | -18.241 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 202 | ARG | 1 | 0.817 | 0.913 | 14.567 | 19.343 | 19.343 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 203 | GLU | -1 | -0.894 | -0.946 | 19.337 | -14.361 | -14.361 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 204 | MET | 0 | -0.099 | -0.021 | 20.202 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 205 | ARG | 1 | 0.769 | 0.893 | 23.113 | 12.715 | 12.715 | 0.000 | 0.000 | 0.000 | 0.000 |