FMODB ID: 4J6KN
Calculation Name: 1NKV-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1NKV
Chain ID: A
UniProt ID: P39367
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 245 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3051964.007324 |
---|---|
FMO2-HF: Nuclear repulsion | 2956266.293732 |
FMO2-HF: Total energy | -95697.713592 |
FMO2-MP2: Total energy | -95974.027845 |
3D Structure
Ligand structure
Ligand Interaction
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:4:PRO)
Summations of interaction energy for
fragment #1(A:4:PRO)
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. |
-4.99 | 1.13 | 2.534 | -3.051 | -5.603 | 0.004 |
Interaction energy analysis for fragmet #1(A:4:PRO)
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 | 6 | ILE | 0 | 0.031 | 0.008 | 2.266 | -3.638 | 0.191 | 2.066 | -2.370 | -3.525 | 0.007 |
4 | A | 7 | PHE | 0 | 0.004 | 0.013 | 2.663 | -1.169 | 0.104 | 0.402 | -0.417 | -1.258 | -0.002 |
5 | A | 8 | THR | 0 | 0.023 | -0.001 | 4.090 | -0.059 | 0.170 | 0.002 | -0.053 | -0.179 | 0.000 |
6 | A | 9 | ILE | 0 | -0.057 | -0.017 | 6.747 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | SER | 0 | 0.001 | -0.021 | 6.697 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | GLU | -1 | -0.749 | -0.855 | 8.127 | -0.927 | -0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | SER | 0 | -0.047 | -0.051 | 10.143 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | GLU | -1 | -0.900 | -0.933 | 12.189 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | HIS | 0 | -0.099 | -0.034 | 12.552 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | ARG | 1 | 0.796 | 0.877 | 14.805 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | ILE | 0 | -0.007 | -0.008 | 16.206 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | HIS | 1 | 0.811 | 0.888 | 10.258 | 0.844 | 0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | ASN | 0 | 0.030 | -0.004 | 11.872 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | PRO | 0 | 0.014 | 0.016 | 13.949 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | PHE | 0 | -0.042 | 0.000 | 16.774 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | THR | 0 | 0.046 | -0.013 | 18.996 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | GLU | -1 | -0.795 | -0.871 | 21.549 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | GLU | -1 | -0.859 | -0.920 | 23.760 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | LYS | 1 | 0.800 | 0.910 | 22.826 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | TYR | 0 | 0.083 | 0.031 | 17.429 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | ALA | 0 | 0.007 | 0.024 | 23.704 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | THR | 0 | -0.074 | -0.051 | 27.204 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | LEU | 0 | 0.003 | 0.017 | 22.269 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | GLY | 0 | 0.070 | 0.029 | 26.350 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | ARG | 1 | 0.937 | 0.968 | 27.759 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | VAL | 0 | -0.109 | -0.046 | 28.852 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | LEU | 0 | 0.052 | 0.026 | 26.455 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | ARG | 1 | 0.771 | 0.896 | 30.445 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | MET | 0 | 0.029 | 0.039 | 28.020 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LYS | 1 | 0.945 | 0.970 | 32.994 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | PRO | 0 | 0.028 | 0.025 | 34.223 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | GLY | 0 | 0.028 | 0.006 | 33.577 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | THR | 0 | -0.089 | -0.051 | 29.787 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ARG | 1 | 0.820 | 0.888 | 28.828 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | ILE | 0 | -0.029 | -0.035 | 23.313 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | LEU | 0 | 0.002 | 0.001 | 21.059 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | ASP | -1 | -0.877 | -0.945 | 17.555 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | LEU | 0 | -0.011 | -0.015 | 15.629 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | GLY | 0 | 0.044 | 0.014 | 12.475 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | SER | 0 | -0.023 | -0.001 | 13.131 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | GLY | 0 | 0.052 | 0.031 | 12.406 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | SER | 0 | -0.067 | -0.049 | 13.309 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | GLY | 0 | 0.018 | -0.006 | 16.284 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | GLU | -1 | -0.706 | -0.816 | 18.372 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | MET | 0 | -0.017 | 0.014 | 19.492 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | LEU | 0 | 0.000 | -0.004 | 20.992 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | CYS | 0 | -0.022 | -0.006 | 22.032 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | THR | 0 | 0.001 | -0.011 | 23.747 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | TRP | 0 | 0.044 | 0.008 | 23.355 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | ALA | 0 | 0.014 | 0.019 | 26.994 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ARG | 1 | 0.809 | 0.859 | 27.865 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | ASP | -1 | -0.826 | -0.864 | 29.721 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | HIS | 0 | -0.072 | -0.049 | 29.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | GLY | 0 | -0.010 | 0.005 | 32.268 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | ILE | 0 | -0.065 | -0.016 | 26.432 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | THR | 0 | 0.016 | -0.009 | 28.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | GLY | 0 | 0.053 | 0.026 | 25.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | THR | 0 | -0.058 | -0.031 | 22.871 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | GLY | 0 | 0.050 | 0.019 | 19.039 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ILE | 0 | -0.041 | -0.004 | 15.187 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | ASP | -1 | -0.804 | -0.917 | 10.937 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | MET | 0 | 0.095 | 0.048 | 8.714 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | SER | 0 | -0.035 | 0.010 | 8.946 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | SER | 0 | 0.028 | 0.013 | 10.272 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | LEU | 0 | 0.012 | 0.001 | 11.843 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | PHE | 0 | 0.024 | 0.001 | 8.827 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | THR | 0 | 0.049 | 0.025 | 13.956 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | ALA | 0 | -0.050 | -0.029 | 16.085 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | GLN | 0 | -0.014 | -0.019 | 14.818 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | ALA | 0 | 0.038 | 0.038 | 17.829 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | LYS | 1 | 0.867 | 0.938 | 19.576 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ARG | 1 | 0.926 | 0.967 | 18.887 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | ARG | 1 | 0.792 | 0.870 | 21.527 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | ALA | 0 | 0.040 | -0.009 | 23.449 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | GLU | -1 | -0.910 | -0.929 | 25.576 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | GLU | -1 | -0.917 | -0.930 | 25.059 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | LEU | 0 | -0.088 | -0.051 | 26.034 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | GLY | 0 | -0.008 | 0.008 | 29.380 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | VAL | 0 | -0.039 | -0.030 | 27.940 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | SER | 0 | -0.047 | -0.055 | 27.379 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | GLU | -1 | -0.975 | -0.970 | 28.332 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | ARG | 1 | 0.847 | 0.921 | 30.098 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | VAL | 0 | -0.034 | -0.009 | 24.383 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | HIS | 0 | 0.010 | 0.002 | 24.273 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | PHE | 0 | 0.019 | 0.033 | 19.032 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ILE | 0 | -0.045 | -0.022 | 18.784 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | HIS | 0 | -0.025 | -0.011 | 12.006 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | ASN | 0 | -0.031 | -0.024 | 14.765 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ASP | -1 | -0.756 | -0.902 | 12.434 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | ALA | 0 | -0.050 | -0.044 | 13.205 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | ALA | 0 | 0.008 | 0.006 | 12.654 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | GLY | 0 | 0.020 | 0.013 | 14.417 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | TYR | 0 | -0.069 | -0.021 | 17.927 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | VAL | 0 | 0.048 | 0.013 | 19.543 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | ALA | 0 | -0.039 | -0.007 | 23.137 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | ASN | 0 | 0.004 | 0.002 | 25.351 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | GLU | -1 | -0.892 | -0.928 | 28.577 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | LYS | 1 | 0.950 | 0.972 | 28.631 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | CYS | 0 | -0.057 | -0.032 | 26.515 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | ASP | -1 | -0.810 | -0.895 | 28.662 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | VAL | 0 | 0.028 | 0.004 | 24.777 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | ALA | 0 | -0.013 | 0.014 | 22.799 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | ALA | 0 | 0.007 | -0.016 | 20.252 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | CYS | 0 | 0.009 | 0.027 | 14.610 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | VAL | 0 | -0.006 | -0.006 | 16.009 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | GLY | 0 | 0.027 | 0.021 | 12.493 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | ALA | 0 | -0.036 | 0.005 | 9.737 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | THR | 0 | 0.051 | -0.028 | 10.763 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | TRP | 0 | -0.055 | -0.022 | 3.063 | -0.753 | -0.145 | 0.063 | -0.174 | -0.497 | -0.001 |
112 | A | 115 | ILE | 0 | -0.057 | -0.023 | 9.281 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | ALA | 0 | 0.013 | 0.008 | 10.846 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | GLY | 0 | -0.015 | -0.003 | 12.654 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | GLY | 0 | -0.016 | -0.010 | 12.730 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | PHE | 0 | 0.068 | 0.044 | 14.385 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | ALA | 0 | 0.015 | 0.013 | 17.073 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | GLY | 0 | 0.034 | 0.027 | 17.617 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | ALA | 0 | -0.018 | -0.023 | 16.060 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | GLU | -1 | -0.890 | -0.927 | 17.855 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | GLU | -1 | -0.867 | -0.937 | 21.230 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | LEU | 0 | -0.032 | 0.005 | 16.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | LEU | 0 | 0.016 | 0.016 | 18.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | ALA | 0 | 0.054 | 0.032 | 22.022 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | GLN | 0 | -0.101 | -0.057 | 23.367 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | SER | 0 | -0.123 | -0.070 | 24.044 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | LEU | 0 | -0.009 | 0.025 | 26.063 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | LYS | 1 | 0.788 | 0.873 | 27.889 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | PRO | 0 | 0.031 | 0.012 | 31.311 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | GLY | 0 | 0.003 | 0.001 | 32.958 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | GLY | 0 | -0.004 | 0.009 | 30.191 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | ILE | 0 | 0.000 | -0.013 | 26.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | MET | 0 | 0.000 | 0.010 | 22.891 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | LEU | 0 | -0.020 | -0.008 | 21.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | ILE | 0 | 0.049 | 0.017 | 17.977 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | GLY | 0 | -0.031 | -0.012 | 16.748 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | GLU | -1 | -0.841 | -0.931 | 15.140 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | PRO | 0 | -0.055 | -0.025 | 12.877 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | TYR | 0 | 0.016 | 0.005 | 16.117 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | TRP | 0 | -0.015 | -0.049 | 16.174 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | ARG | 1 | 0.788 | 0.886 | 20.244 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | GLN | 0 | -0.065 | -0.061 | 21.805 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | LEU | 0 | -0.010 | 0.011 | 21.699 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | PRO | 0 | 0.007 | 0.010 | 19.231 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | ALA | 0 | -0.003 | -0.002 | 22.492 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | THR | 0 | -0.003 | -0.015 | 23.133 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | GLU | -1 | -0.670 | -0.787 | 19.376 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | GLU | -1 | -0.906 | -0.940 | 18.335 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | ILE | 0 | -0.003 | -0.003 | 18.164 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | ALA | 0 | 0.031 | 0.017 | 17.061 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | GLN | 0 | 0.008 | -0.003 | 14.465 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | ALA | 0 | -0.116 | -0.042 | 13.868 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | CYS | 0 | -0.127 | -0.068 | 14.289 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | GLY | 0 | -0.049 | -0.027 | 10.226 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | VAL | 0 | -0.051 | -0.002 | 9.251 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | SER | 0 | -0.032 | -0.036 | 11.599 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | SER | 0 | -0.025 | -0.027 | 13.343 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | THR | 0 | -0.066 | -0.081 | 16.375 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | SER | 0 | -0.061 | -0.027 | 18.894 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | ASP | -1 | -0.802 | -0.884 | 13.020 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | PHE | 0 | 0.003 | 0.004 | 11.632 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | LEU | 0 | 0.070 | 0.042 | 17.575 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | THR | 0 | 0.006 | 0.010 | 20.858 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | LEU | 0 | 0.047 | 0.028 | 23.566 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | PRO | 0 | 0.017 | -0.018 | 24.977 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | GLY | 0 | 0.002 | -0.002 | 25.498 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | LEU | 0 | -0.003 | 0.007 | 19.970 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | VAL | 0 | -0.021 | -0.019 | 23.569 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | GLY | 0 | -0.001 | 0.002 | 26.442 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | ALA | 0 | 0.029 | 0.021 | 23.739 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | PHE | 0 | 0.008 | -0.020 | 20.694 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | ASP | -1 | -0.842 | -0.895 | 25.845 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | ASP | -1 | -0.935 | -0.950 | 27.819 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | LEU | 0 | -0.074 | -0.037 | 23.556 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | GLY | 0 | -0.066 | -0.027 | 28.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | TYR | 0 | -0.079 | -0.072 | 26.655 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | ASP | -1 | -0.833 | -0.891 | 29.700 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | VAL | 0 | -0.010 | -0.015 | 27.094 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | VAL | 0 | -0.042 | -0.020 | 29.318 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | GLU | -1 | -0.853 | -0.945 | 28.437 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | MET | 0 | -0.024 | 0.006 | 25.574 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | VAL | 0 | -0.034 | -0.001 | 24.353 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | LEU | 0 | -0.002 | -0.006 | 22.815 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | ALA | 0 | -0.018 | -0.027 | 19.935 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | ASP | -1 | -0.804 | -0.915 | 21.918 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | GLN | 0 | -0.043 | -0.042 | 21.191 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | GLU | -1 | -0.826 | -0.881 | 21.015 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | GLY | 0 | 0.056 | 0.009 | 20.576 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | TRP | 0 | 0.004 | 0.000 | 13.146 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | ASP | -1 | -0.821 | -0.849 | 16.822 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | ARG | 1 | 0.817 | 0.891 | 17.795 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | TYR | 0 | -0.013 | -0.011 | 9.196 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | GLU | -1 | -0.811 | -0.913 | 11.294 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | ALA | 0 | -0.017 | -0.020 | 13.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | ALA | 0 | -0.010 | 0.010 | 14.812 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | LYS | 1 | 0.851 | 0.922 | 8.436 | 0.793 | 0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | TRP | 0 | -0.018 | -0.010 | 12.331 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | LEU | 0 | -0.036 | -0.012 | 14.688 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | THR | 0 | 0.008 | 0.008 | 12.596 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | MET | 0 | 0.018 | 0.020 | 9.601 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | ARG | 1 | 0.791 | 0.871 | 12.757 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | ARG | 1 | 0.900 | 0.938 | 16.214 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | TRP | 0 | 0.044 | 0.023 | 11.272 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | LEU | 0 | -0.002 | -0.005 | 12.967 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | GLU | -1 | -0.891 | -0.909 | 15.638 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | ALA | 0 | -0.042 | -0.016 | 17.761 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | ASN | 0 | -0.043 | -0.023 | 15.069 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | PRO | 0 | -0.034 | -0.007 | 15.816 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | ASP | -1 | -0.910 | -0.960 | 17.692 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | ASP | -1 | -0.790 | -0.853 | 11.656 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | ASP | -1 | -0.869 | -0.945 | 11.720 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | PHE | 0 | -0.078 | -0.038 | 3.843 | -0.197 | -0.016 | 0.001 | -0.037 | -0.144 | 0.000 |
213 | A | 216 | ALA | 0 | 0.013 | 0.008 | 9.489 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | ALA | 0 | -0.015 | -0.009 | 12.100 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | GLU | -1 | -0.828 | -0.929 | 6.971 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | VAL | 0 | 0.002 | 0.003 | 7.998 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | ARG | 1 | 0.873 | 0.935 | 9.409 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | ALA | 0 | -0.031 | -0.011 | 10.561 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | GLU | -1 | -0.773 | -0.872 | 7.106 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | LEU | 0 | -0.013 | -0.013 | 10.112 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | ASN | 0 | -0.046 | -0.018 | 13.160 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | ILE | 0 | 0.003 | 0.005 | 11.600 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | ALA | 0 | 0.002 | 0.023 | 11.425 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | PRO | 0 | 0.001 | -0.001 | 13.130 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | LYS | 1 | 0.947 | 0.973 | 16.606 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | ARG | 1 | 0.835 | 0.895 | 9.533 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | TYR | 0 | 0.004 | -0.037 | 14.405 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | VAL | 0 | -0.013 | -0.013 | 15.870 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | THR | 0 | -0.096 | -0.047 | 18.862 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | TYR | 0 | 0.003 | -0.011 | 16.848 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | ALA | 0 | 0.079 | 0.036 | 14.458 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | ARG | 1 | 0.783 | 0.888 | 16.551 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | GLU | -1 | -0.814 | -0.881 | 19.126 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | CYS | 0 | -0.036 | -0.007 | 18.765 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | PHE | 0 | 0.010 | 0.008 | 12.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | GLY | 0 | -0.001 | 0.004 | 18.054 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | TRP | 0 | 0.056 | 0.003 | 13.614 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | GLY | 0 | -0.004 | 0.005 | 18.490 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | VAL | 0 | -0.013 | 0.016 | 19.037 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | PHE | 0 | -0.010 | -0.010 | 20.533 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | ALA | 0 | -0.016 | -0.008 | 23.597 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | LEU | 0 | -0.008 | -0.006 | 23.425 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | ILE | 0 | -0.004 | -0.007 | 27.100 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | ALA | 0 | 0.011 | 0.023 | 29.971 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | ARG | 1 | 0.724 | 0.830 | 31.228 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |