FMODB ID: 3JR1L
Calculation Name: 4DK2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4DK2
Chain ID: A
UniProt ID: Q57ZH3
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 | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 260 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3331401.524209 |
---|---|
FMO2-HF: Nuclear repulsion | 3228798.54371 |
FMO2-HF: Total energy | -102602.980499 |
FMO2-MP2: Total energy | -102902.296473 |
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:8:SER)
Summations of interaction energy for
fragment #1(A:8:SER)
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. |
2.793 | 4.693 | -0.017 | -0.876 | -1.007 | 0.005 |
Interaction energy analysis for fragmet #1(A:8:SER)
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 | 10 | SER | 0 | 0.012 | -0.033 | 3.840 | 0.332 | 2.102 | -0.015 | -0.868 | -0.887 | 0.005 |
4 | A | 11 | PRO | 0 | 0.067 | 0.009 | 5.021 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 12 | LEU | 0 | -0.007 | 0.006 | 7.975 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 13 | ILE | 0 | 0.000 | 0.010 | 8.220 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | LEU | 0 | 0.012 | 0.007 | 6.466 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | ARG | 1 | 0.916 | 0.969 | 10.496 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | SER | 0 | 0.006 | 0.014 | 13.432 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | LEU | 0 | 0.026 | 0.019 | 11.224 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | ALA | 0 | 0.028 | 0.018 | 14.726 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | GLU | -1 | -0.872 | -0.955 | 16.522 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | LEU | 0 | -0.022 | -0.009 | 17.324 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | GLN | 0 | 0.101 | 0.068 | 18.751 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | ASP | -1 | -0.795 | -0.907 | 20.539 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | GLY | 0 | -0.021 | 0.000 | 22.659 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | LEU | 0 | -0.034 | -0.014 | 22.248 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | ASN | 0 | -0.004 | -0.003 | 23.066 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | THR | 0 | -0.068 | -0.042 | 26.275 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | VAL | 0 | -0.065 | -0.024 | 28.394 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | VAL | 0 | -0.056 | -0.014 | 29.627 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ASP | -1 | -0.858 | -0.944 | 30.528 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | LYS | 1 | 0.977 | 0.986 | 30.420 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | ASN | 0 | -0.070 | -0.034 | 30.925 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | TRP | 0 | 0.017 | 0.013 | 22.466 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | ARG | 1 | 0.865 | 0.922 | 23.426 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | GLN | 0 | -0.012 | -0.009 | 27.724 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | LEU | 0 | -0.038 | -0.017 | 30.966 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | ARG | 1 | 0.860 | 0.945 | 26.570 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | ARG | 1 | 0.895 | 0.949 | 26.942 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | PRO | 0 | 0.082 | 0.033 | 21.909 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | GLY | 0 | 0.028 | 0.005 | 22.721 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | ASP | -1 | -0.805 | -0.886 | 24.950 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | TRP | 0 | -0.007 | -0.007 | 20.621 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | SER | 0 | -0.018 | -0.026 | 20.464 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | LEU | 0 | -0.006 | 0.001 | 21.530 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | ALA | 0 | -0.007 | -0.002 | 22.981 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | ILE | 0 | 0.023 | 0.008 | 16.854 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | THR | 0 | -0.036 | -0.014 | 20.462 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | MET | 0 | -0.054 | -0.044 | 22.263 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | GLU | -1 | -0.770 | -0.883 | 21.161 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | ALA | 0 | -0.018 | -0.012 | 19.279 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | ALA | 0 | -0.041 | -0.023 | 21.025 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | GLU | -1 | -0.929 | -0.953 | 24.551 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | LEU | 0 | 0.002 | 0.011 | 19.047 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | LEU | 0 | -0.069 | -0.032 | 21.368 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | ASP | -1 | -0.923 | -0.956 | 24.005 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | SER | 0 | -0.015 | -0.011 | 24.601 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | TYR | 0 | -0.008 | -0.023 | 20.175 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | PRO | 0 | -0.119 | -0.049 | 26.249 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | TRP | 0 | 0.016 | -0.006 | 27.012 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | LYS | 1 | 0.885 | 0.960 | 28.817 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | TRP | 0 | 0.065 | 0.024 | 30.637 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | TRP | 0 | -0.021 | -0.007 | 33.636 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | LYS | 1 | 0.899 | 0.951 | 35.607 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | ASN | 0 | 0.004 | 0.009 | 36.227 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | VAL | 0 | -0.024 | -0.026 | 33.582 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | LYS | 1 | 0.929 | 0.950 | 29.352 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | ALA | 0 | -0.053 | -0.002 | 30.998 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | GLN | 0 | -0.009 | -0.020 | 23.713 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | PRO | 0 | 0.024 | 0.015 | 23.272 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | ASP | -1 | -0.898 | -0.941 | 25.597 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | LEU | 0 | 0.048 | 0.021 | 19.950 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | GLN | 0 | -0.007 | -0.018 | 22.180 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | ASN | 0 | 0.032 | 0.015 | 23.785 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | VAL | 0 | 0.055 | 0.035 | 18.757 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | LYS | 1 | 0.881 | 0.947 | 18.861 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | ILE | 0 | 0.000 | 0.004 | 19.683 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | GLU | -1 | -0.758 | -0.881 | 21.237 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | LEU | 0 | -0.085 | -0.048 | 15.069 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | THR | 0 | -0.058 | -0.050 | 16.933 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | ASP | -1 | -0.878 | -0.925 | 18.678 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | ILE | 0 | -0.040 | -0.030 | 15.578 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | LEU | 0 | -0.012 | 0.011 | 13.175 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | HIS | 0 | -0.049 | -0.038 | 16.176 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | PHE | 0 | 0.014 | 0.010 | 19.316 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | SER | 0 | -0.008 | -0.025 | 13.805 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | LEU | 0 | -0.044 | -0.020 | 13.522 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | SER | 0 | -0.003 | -0.015 | 16.460 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | GLY | 0 | 0.020 | 0.006 | 18.737 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | ALA | 0 | -0.036 | -0.017 | 14.821 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | MET | 0 | -0.097 | -0.030 | 16.780 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | GLN | 0 | -0.099 | -0.051 | 19.735 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | VAL | 0 | 0.020 | 0.011 | 17.936 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | SER | 0 | -0.024 | 0.002 | 17.858 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 112 | LYS | 1 | 0.842 | 0.918 | 15.140 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 113 | HIS | 0 | -0.010 | 0.003 | 17.825 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 114 | TRP | 0 | 0.023 | 0.010 | 17.401 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 115 | CYS | 0 | -0.028 | -0.004 | 15.407 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 116 | TYR | 0 | 0.035 | 0.010 | 17.630 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 117 | PHE | 0 | 0.034 | 0.005 | 12.927 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 118 | ASP | -1 | -0.810 | -0.893 | 17.730 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 119 | GLN | 0 | 0.018 | 0.015 | 15.271 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 120 | PRO | 0 | 0.010 | 0.007 | 17.686 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 121 | ARG | 1 | 0.916 | 0.954 | 20.766 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 122 | ALA | 0 | 0.037 | 0.038 | 24.576 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 123 | LEU | 0 | -0.016 | -0.016 | 25.914 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 124 | PRO | 0 | -0.021 | -0.017 | 28.844 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 125 | ALA | 0 | 0.028 | 0.026 | 30.819 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 126 | ALA | 0 | 0.023 | -0.003 | 31.772 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 127 | GLY | 0 | -0.022 | -0.015 | 32.983 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 128 | GLY | 0 | -0.014 | 0.000 | 34.434 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 129 | ALA | 0 | 0.002 | 0.004 | 31.503 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 130 | GLU | -1 | -0.880 | -0.959 | 33.558 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 131 | TYR | 0 | -0.044 | -0.028 | 35.431 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 132 | VAL | 0 | -0.011 | 0.005 | 32.625 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 133 | ALA | 0 | -0.023 | 0.005 | 33.228 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 134 | CYS | 0 | -0.055 | -0.031 | 34.188 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 135 | VAL | 0 | -0.021 | -0.019 | 34.177 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 136 | GLU | -1 | -0.828 | -0.888 | 30.818 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 137 | THR | 0 | -0.080 | -0.056 | 30.647 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 138 | PRO | 0 | -0.017 | -0.036 | 30.368 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 139 | GLY | 0 | 0.019 | 0.007 | 26.426 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 140 | SER | 0 | 0.009 | 0.020 | 25.321 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 141 | SER | 0 | -0.036 | -0.022 | 24.777 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 142 | LEU | 0 | -0.093 | -0.024 | 21.410 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 143 | SER | 0 | 0.011 | -0.003 | 17.479 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 144 | ALA | 0 | -0.006 | -0.008 | 18.686 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 145 | PRO | 0 | -0.049 | -0.032 | 18.030 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 146 | VAL | 0 | 0.066 | 0.057 | 12.545 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 147 | SER | 0 | -0.037 | -0.045 | 14.418 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 148 | ALA | 0 | 0.041 | -0.014 | 13.138 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 149 | ASP | -1 | -0.971 | -0.974 | 11.488 | 0.737 | 0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 150 | GLU | -1 | -0.939 | -0.970 | 9.840 | 1.060 | 1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 151 | CYS | 0 | -0.061 | 0.004 | 9.242 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 152 | ASP | -1 | -0.831 | -0.901 | 5.087 | 4.166 | 4.220 | -0.001 | -0.003 | -0.050 | 0.000 |
127 | A | 153 | LEU | 0 | -0.028 | -0.052 | 4.571 | -0.963 | -0.887 | -0.001 | -0.005 | -0.070 | 0.000 |
128 | A | 154 | ALA | 0 | -0.022 | 0.005 | 6.960 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 155 | ASP | -1 | -0.862 | -0.924 | 8.909 | 1.420 | 1.420 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 156 | PHE | 0 | -0.106 | -0.067 | 8.502 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 157 | MET | 0 | -0.040 | 0.001 | 9.836 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 158 | PHE | 0 | 0.001 | -0.007 | 11.705 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 159 | PHE | 0 | 0.010 | 0.026 | 8.739 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 160 | PRO | 0 | -0.003 | -0.006 | 13.978 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 161 | LEU | 0 | 0.024 | -0.008 | 14.396 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 162 | SER | 0 | -0.016 | 0.000 | 17.518 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 163 | ASP | -1 | -0.869 | -0.926 | 19.866 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 164 | THR | 0 | 0.061 | 0.015 | 20.691 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 165 | ASN | 0 | -0.027 | -0.018 | 22.172 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 166 | ASN | 0 | 0.035 | 0.023 | 17.178 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 167 | ALA | 0 | 0.015 | 0.033 | 17.706 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 168 | LEU | 0 | -0.035 | -0.034 | 19.026 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 169 | ALA | 0 | 0.015 | 0.024 | 18.366 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 170 | SER | 0 | 0.041 | 0.005 | 14.668 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 171 | PHE | 0 | 0.024 | -0.001 | 15.660 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 172 | GLN | 0 | -0.009 | -0.009 | 17.959 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 173 | ASN | 0 | -0.027 | -0.021 | 14.780 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 174 | ILE | 0 | 0.019 | 0.018 | 13.427 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 175 | ILE | 0 | 0.022 | 0.019 | 15.598 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 176 | ARG | 1 | 0.800 | 0.903 | 17.305 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 177 | LEU | 0 | 0.019 | 0.011 | 11.623 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 178 | ALA | 0 | 0.002 | 0.004 | 15.717 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 179 | SER | 0 | -0.042 | -0.013 | 17.857 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 180 | LEU | 0 | -0.048 | -0.012 | 17.095 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 181 | GLN | 0 | -0.045 | -0.027 | 18.232 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 182 | ARG | 1 | 0.922 | 0.976 | 12.180 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 183 | PHE | 0 | 0.017 | 0.001 | 12.964 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 184 | GLN | 0 | 0.014 | 0.001 | 9.431 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 185 | LEU | 0 | 0.040 | 0.021 | 7.011 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 186 | VAL | 0 | 0.031 | 0.019 | 9.232 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 187 | THR | 0 | 0.014 | 0.010 | 9.927 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 188 | SER | 0 | 0.007 | 0.003 | 5.497 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 189 | ALA | 0 | 0.020 | 0.018 | 7.421 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 190 | VAL | 0 | 0.014 | -0.008 | 9.364 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 191 | ILE | 0 | -0.041 | -0.020 | 8.059 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 192 | ALA | 0 | 0.016 | 0.013 | 6.614 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 193 | ALA | 0 | 0.012 | 0.003 | 8.404 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 194 | ALA | 0 | -0.039 | -0.018 | 12.025 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 195 | ASP | -1 | -0.911 | -0.962 | 9.373 | -1.061 | -1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 196 | ASP | -1 | -0.817 | -0.906 | 11.590 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 197 | ILE | 0 | -0.073 | -0.032 | 13.021 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 198 | GLY | 0 | -0.023 | -0.008 | 15.034 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 199 | PHE | 0 | -0.101 | -0.053 | 15.222 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 200 | ASN | 0 | 0.063 | 0.030 | 13.258 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 201 | LEU | 0 | 0.034 | 0.015 | 12.852 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 202 | VAL | 0 | 0.019 | 0.005 | 10.192 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 203 | ALA | 0 | 0.024 | 0.004 | 13.435 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 204 | TYR | 0 | 0.015 | 0.008 | 16.260 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 205 | TYR | 0 | -0.015 | -0.017 | 16.198 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 206 | VAL | 0 | 0.009 | 0.006 | 16.506 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 207 | ALA | 0 | 0.026 | 0.007 | 19.155 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 208 | LYS | 1 | 0.966 | 0.982 | 21.437 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 209 | HIS | 0 | -0.026 | -0.004 | 21.186 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 210 | THR | 0 | 0.005 | -0.006 | 23.170 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 211 | LEU | 0 | -0.012 | -0.006 | 25.433 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 212 | ASN | 0 | -0.053 | -0.036 | 26.200 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 213 | GLY | 0 | 0.030 | 0.024 | 27.789 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 214 | ILE | 0 | 0.017 | -0.001 | 29.325 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 215 | ARG | 1 | 0.931 | 0.965 | 30.640 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 216 | GLN | 0 | -0.038 | -0.014 | 31.222 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 217 | MET | 0 | -0.018 | 0.011 | 31.941 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 218 | LYS | 1 | 0.841 | 0.896 | 36.403 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 219 | GLY | 0 | 0.007 | 0.003 | 39.467 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 220 | TYR | 0 | 0.044 | 0.028 | 34.277 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 221 | LYS | 1 | 0.896 | 0.942 | 37.849 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 222 | ASP | -1 | -0.797 | -0.863 | 39.884 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 223 | GLY | 0 | 0.009 | 0.014 | 41.318 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 224 | THR | 0 | -0.087 | -0.057 | 41.893 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 225 | TYR | 0 | -0.043 | -0.016 | 36.444 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 226 | VAL | 0 | 0.002 | 0.004 | 38.370 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 227 | LYS | 1 | 0.874 | 0.933 | 33.704 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 228 | VAL | 0 | 0.022 | 0.014 | 32.829 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 229 | GLN | 0 | -0.013 | 0.000 | 34.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 230 | LYS | 1 | 0.869 | 0.918 | 36.455 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 231 | GLY | 0 | 0.014 | -0.004 | 38.755 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 232 | VAL | 0 | 0.012 | 0.034 | 32.240 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 233 | GLU | -1 | -0.812 | -0.913 | 30.700 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 234 | ASP | -1 | -0.811 | -0.921 | 29.825 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 235 | ASN | 0 | -0.020 | -0.031 | 25.985 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 236 | GLU | -1 | -0.896 | -0.936 | 26.443 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 237 | LEU | 0 | -0.023 | -0.022 | 27.845 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 238 | LEU | 0 | -0.025 | -0.018 | 23.889 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 239 | HIS | 0 | -0.006 | 0.012 | 22.238 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 240 | GLY | 0 | 0.032 | 0.008 | 23.457 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 241 | CYS | 0 | -0.114 | -0.049 | 24.051 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 242 | ILE | 0 | -0.009 | -0.024 | 18.537 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 243 | SER | 0 | -0.018 | 0.008 | 19.292 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 244 | PRO | 0 | -0.060 | -0.027 | 20.302 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 245 | PHE | 0 | -0.099 | -0.020 | 15.966 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 246 | SER | 0 | 0.048 | 0.030 | 13.094 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 247 | LEU | 0 | 0.070 | 0.009 | 7.193 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 248 | ASP | -1 | -0.911 | -0.945 | 7.989 | -2.362 | -2.362 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 249 | ASP | -1 | -0.864 | -0.925 | 9.678 | -0.913 | -0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 250 | VAL | 0 | -0.113 | -0.063 | 11.883 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 251 | THR | 0 | -0.039 | -0.035 | 7.596 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 252 | ASN | 0 | 0.078 | 0.045 | 8.126 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 253 | GLU | -1 | -0.842 | -0.903 | 8.315 | -1.384 | -1.384 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 254 | GLY | 0 | -0.014 | 0.002 | 10.245 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 255 | ASN | 0 | -0.020 | -0.021 | 13.582 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 256 | TYR | 0 | 0.027 | 0.019 | 12.284 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 257 | LYS | 1 | 0.971 | 0.981 | 14.387 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 258 | THR | 0 | -0.034 | -0.031 | 17.672 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 259 | LYS | 1 | 0.987 | 1.006 | 15.729 | 0.760 | 0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 260 | TRP | 0 | -0.012 | -0.024 | 12.524 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 261 | ASP | -1 | -0.830 | -0.933 | 18.523 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 262 | ASP | -1 | -0.842 | -0.917 | 21.089 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 263 | ILE | 0 | -0.025 | -0.004 | 17.438 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 264 | MET | 0 | -0.025 | -0.012 | 21.784 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 265 | HIS | 0 | 0.011 | 0.011 | 24.103 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 266 | ARG | 1 | 0.892 | 0.943 | 23.148 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 267 | VAL | 0 | 0.004 | 0.008 | 24.288 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 268 | TYR | 0 | -0.001 | -0.024 | 27.073 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 269 | ASP | -1 | -0.856 | -0.912 | 29.707 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 270 | ALA | 0 | -0.048 | -0.012 | 29.547 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 271 | PHE | 0 | -0.064 | -0.050 | 28.406 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 272 | GLY | 0 | 0.013 | 0.028 | 32.877 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 273 | THR | 0 | -0.048 | -0.024 | 32.748 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 274 | PRO | 0 | 0.041 | 0.025 | 34.774 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 275 | LYS | 1 | 0.958 | 0.962 | 34.629 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 276 | GLU | -1 | -0.934 | -0.979 | 34.641 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 277 | GLU | -1 | -0.926 | -0.961 | 35.300 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 278 | ARG | 1 | 0.702 | 0.867 | 30.373 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 279 | LEU | 0 | -0.006 | 0.004 | 27.997 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 280 | ASN | 0 | 0.019 | 0.005 | 25.438 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 281 | ILE | 0 | 0.047 | 0.008 | 19.314 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 282 | GLY | 0 | -0.043 | -0.029 | 22.606 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 283 | HIS | 0 | -0.056 | -0.018 | 24.064 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 284 | TRP | 0 | 0.009 | 0.014 | 22.227 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 285 | LEU | 0 | -0.061 | -0.026 | 17.636 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 286 | LYS | 1 | 0.876 | 0.956 | 20.036 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |