FMODB ID: MN32Z
Calculation Name: 1Q5R-I-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1Q5R
Chain ID: I
UniProt ID: Q53080
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 | 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 | 251 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2968909.331437 |
---|---|
FMO2-HF: Nuclear repulsion | 2876964.683718 |
FMO2-HF: Total energy | -91944.647719 |
FMO2-MP2: Total energy | -92218.015477 |
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(I:-49:LEU)
Summations of interaction energy for
fragment #1(I:-49: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. |
-4.043 | -1.786 | 0.022 | -1.08 | -1.198 | 0 |
Interaction energy analysis for fragmet #1(I:-49: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 | I | -47 | PHE | 0 | 0.018 | -0.002 | 3.339 | -3.351 | -1.094 | 0.022 | -1.080 | -1.198 | 0.000 |
4 | I | -46 | GLY | 0 | 0.012 | 0.024 | 5.855 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | I | -45 | SER | 0 | -0.084 | -0.053 | 7.686 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | I | -44 | ASN | 0 | 0.030 | 0.002 | 11.436 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | I | -43 | LEU | 0 | -0.046 | -0.016 | 13.913 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | I | -42 | SER | 0 | -0.002 | -0.015 | 12.942 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | I | -41 | SER | 0 | -0.023 | -0.031 | 14.015 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | I | -40 | PHE | 0 | 0.074 | 0.014 | 9.863 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | I | -39 | THR | 0 | 0.001 | -0.026 | 13.076 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | I | -38 | ASP | -1 | -0.892 | -0.933 | 14.688 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | I | -37 | TYR | 0 | -0.019 | -0.003 | 6.149 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | I | -36 | LEU | 0 | -0.004 | -0.003 | 11.427 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | I | -35 | ARG | 1 | 0.925 | 0.955 | 12.911 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | I | -34 | GLY | 0 | -0.011 | -0.003 | 12.900 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | I | -33 | HIS | 1 | 0.755 | 0.869 | 7.316 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | I | -32 | ALA | 0 | -0.013 | 0.007 | 10.313 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | I | -31 | PRO | 0 | -0.001 | 0.005 | 12.684 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | I | -30 | GLU | -1 | -0.873 | -0.946 | 13.873 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | I | -29 | LEU | 0 | -0.043 | -0.022 | 12.684 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | I | -28 | LEU | 0 | -0.044 | 0.011 | 16.847 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | I | -27 | PRO | 0 | 0.013 | -0.002 | 19.056 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | I | -26 | GLU | -1 | -0.918 | -0.966 | 21.738 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | I | -25 | ASN | 0 | -0.068 | -0.017 | 20.759 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | I | -24 | ARG | 1 | 0.962 | 0.991 | 22.425 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | I | -6 | ASP | -1 | -0.808 | -0.888 | 38.959 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | I | -5 | LEU | 0 | -0.026 | -0.018 | 33.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | I | -4 | ALA | 0 | -0.009 | -0.010 | 33.046 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | I | -3 | PRO | 0 | -0.003 | -0.005 | 33.730 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | I | -2 | HIS | 1 | 0.783 | 0.873 | 34.381 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | I | -1 | GLY | 0 | -0.064 | -0.033 | 34.577 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | I | 1 | THR | 0 | 0.004 | 0.022 | 35.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | I | 2 | THR | 0 | -0.009 | 0.000 | 37.477 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | I | 3 | ILE | 0 | -0.048 | -0.017 | 34.062 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | I | 4 | VAL | 0 | 0.003 | 0.000 | 38.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | I | 5 | ALA | 0 | -0.012 | -0.001 | 37.541 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | I | 6 | LEU | 0 | -0.009 | -0.006 | 39.326 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | I | 7 | THR | 0 | 0.010 | 0.013 | 40.309 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | I | 8 | TYR | 0 | -0.007 | -0.014 | 39.661 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | I | 9 | LYS | 1 | 0.958 | 0.978 | 42.514 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | I | 10 | GLY | 0 | -0.033 | 0.000 | 41.234 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | I | 11 | GLY | 0 | 0.129 | 0.049 | 37.816 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | I | 12 | VAL | 0 | -0.080 | -0.002 | 35.440 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | I | 13 | LEU | 0 | -0.031 | -0.010 | 36.719 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | I | 14 | LEU | 0 | -0.014 | -0.004 | 32.620 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | I | 15 | ALA | 0 | 0.029 | 0.004 | 36.577 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | I | 16 | GLY | 0 | -0.034 | -0.021 | 36.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | I | 17 | ASP | -1 | -0.776 | -0.903 | 37.717 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | I | 18 | ARG | 1 | 0.857 | 0.925 | 35.197 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | I | 19 | ARG | 1 | 0.867 | 0.965 | 38.318 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | I | 20 | ALA | 0 | 0.029 | 0.025 | 36.214 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | I | 21 | THR | 0 | -0.007 | 0.000 | 38.055 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | I | 22 | GLN | 0 | 0.025 | -0.004 | 37.469 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | I | 23 | GLY | 0 | 0.013 | 0.027 | 40.151 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | I | 24 | ASN | 0 | -0.019 | -0.022 | 43.358 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | I | 25 | LEU | 0 | -0.031 | -0.012 | 42.989 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | I | 26 | ILE | 0 | -0.019 | -0.013 | 41.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | I | 27 | ALA | 0 | -0.031 | -0.026 | 37.475 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | I | 28 | SER | 0 | -0.007 | -0.006 | 35.796 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | I | 29 | ARG | 1 | 0.922 | 0.938 | 38.065 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | I | 30 | ASP | -1 | -0.869 | -0.911 | 35.759 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | I | 31 | VAL | 0 | 0.020 | 0.009 | 32.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | I | 32 | GLU | -1 | -0.917 | -0.948 | 30.688 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | I | 33 | ALA | 0 | -0.041 | -0.029 | 31.122 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | I | 34 | VAL | 0 | -0.010 | -0.006 | 31.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | I | 35 | TYR | 0 | 0.008 | -0.006 | 25.933 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | I | 36 | VAL | 0 | 0.026 | 0.014 | 26.414 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | I | 37 | THR | 0 | -0.060 | -0.042 | 24.082 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | I | 38 | ASP | -1 | -0.826 | -0.933 | 22.818 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | I | 39 | GLU | -1 | -0.905 | -0.926 | 24.206 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | I | 40 | TYR | 0 | 0.016 | 0.018 | 26.200 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | I | 41 | SER | 0 | -0.065 | -0.078 | 26.727 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | I | 42 | ALA | 0 | 0.044 | 0.034 | 27.802 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | I | 43 | ALA | 0 | -0.009 | -0.014 | 28.320 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | I | 44 | GLY | 0 | 0.025 | 0.028 | 29.811 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | I | 45 | ILE | 0 | -0.070 | -0.038 | 27.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | I | 46 | ALA | 0 | 0.018 | 0.024 | 31.605 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | I | 47 | GLY | 0 | 0.049 | 0.029 | 33.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | I | 48 | THR | 0 | 0.044 | 0.006 | 30.898 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | I | 49 | ALA | 0 | 0.057 | 0.021 | 30.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | I | 50 | GLY | 0 | -0.003 | 0.008 | 28.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | I | 51 | ILE | 0 | -0.006 | -0.011 | 26.385 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | I | 52 | ALA | 0 | 0.034 | 0.010 | 26.077 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | I | 53 | ILE | 0 | 0.004 | 0.007 | 24.129 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | I | 54 | GLU | -1 | -0.938 | -0.973 | 20.562 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | I | 55 | LEU | 0 | 0.005 | -0.006 | 21.760 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | I | 56 | VAL | 0 | 0.042 | 0.015 | 22.831 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | I | 57 | ARG | 1 | 0.947 | 0.986 | 16.858 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | I | 58 | LEU | 0 | -0.011 | -0.006 | 16.546 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | I | 59 | PHE | 0 | 0.015 | -0.012 | 18.569 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | I | 60 | ALA | 0 | 0.050 | 0.039 | 20.031 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | I | 61 | VAL | 0 | -0.030 | -0.014 | 13.762 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | I | 62 | GLU | -1 | -0.824 | -0.904 | 16.113 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | I | 63 | LEU | 0 | 0.004 | 0.005 | 17.145 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | I | 64 | GLU | -1 | -0.877 | -0.941 | 16.507 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | I | 65 | HIS | 0 | -0.131 | -0.075 | 9.028 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | I | 66 | TYR | 0 | 0.045 | 0.022 | 14.104 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | I | 67 | GLU | -1 | -0.867 | -0.928 | 16.195 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | I | 68 | LYS | 1 | 0.851 | 0.924 | 11.503 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | I | 69 | ILE | 0 | -0.102 | -0.032 | 9.855 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | I | 70 | GLU | -1 | -0.860 | -0.922 | 13.589 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | I | 71 | GLY | 0 | -0.075 | -0.020 | 16.725 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | I | 72 | VAL | 0 | -0.026 | -0.019 | 18.262 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | I | 73 | PRO | 0 | 0.025 | 0.033 | 20.184 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | I | 74 | LEU | 0 | -0.026 | -0.025 | 20.502 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | I | 75 | THR | 0 | 0.061 | 0.039 | 23.404 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | I | 76 | PHE | 0 | 0.060 | 0.034 | 26.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | I | 77 | ASP | -1 | -0.800 | -0.907 | 28.414 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | I | 78 | GLY | 0 | -0.009 | -0.010 | 25.476 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | I | 79 | LYS | 1 | 0.902 | 0.956 | 23.844 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | I | 80 | ALA | 0 | 0.033 | 0.004 | 25.354 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | I | 81 | ASN | 0 | -0.057 | -0.045 | 26.286 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | I | 82 | ARG | 1 | 0.879 | 0.963 | 18.967 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | I | 83 | LEU | 0 | 0.056 | 0.022 | 23.963 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | I | 84 | ALA | 0 | 0.011 | 0.026 | 25.832 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | I | 85 | SER | 0 | -0.077 | -0.042 | 23.364 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | I | 86 | MET | 0 | -0.014 | 0.009 | 21.208 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | I | 87 | VAL | 0 | 0.019 | 0.023 | 24.345 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | I | 88 | ARG | 1 | 0.949 | 0.960 | 26.558 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | I | 89 | GLY | 0 | -0.032 | -0.006 | 24.811 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | I | 90 | ASN | 0 | 0.000 | -0.009 | 25.865 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | I | 91 | LEU | 0 | 0.015 | 0.019 | 27.706 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | I | 92 | GLY | 0 | 0.045 | 0.011 | 29.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | I | 93 | ALA | 0 | 0.025 | 0.005 | 28.872 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | I | 94 | ALA | 0 | -0.037 | -0.020 | 30.880 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | I | 95 | MET | 0 | -0.044 | -0.023 | 33.334 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | I | 96 | GLN | 0 | -0.058 | -0.021 | 31.865 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | I | 97 | GLY | 0 | 0.000 | 0.007 | 35.657 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | I | 98 | LEU | 0 | -0.055 | -0.032 | 30.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | I | 99 | ALA | 0 | -0.008 | 0.009 | 31.509 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | I | 100 | VAL | 0 | -0.047 | -0.041 | 28.723 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | I | 101 | VAL | 0 | -0.005 | -0.003 | 31.799 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | I | 102 | PRO | 0 | -0.010 | 0.003 | 29.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | I | 103 | LEU | 0 | -0.007 | -0.008 | 31.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | I | 104 | LEU | 0 | -0.029 | -0.004 | 28.373 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | I | 105 | VAL | 0 | 0.029 | 0.009 | 31.762 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | I | 106 | GLY | 0 | 0.036 | -0.008 | 31.384 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | I | 107 | TYR | 0 | -0.047 | 0.003 | 31.944 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | I | 108 | ASP | -1 | -0.876 | -0.980 | 32.074 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | I | 109 | LEU | 0 | 0.023 | 0.001 | 28.726 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | I | 110 | ASP | -1 | -0.996 | -0.969 | 30.109 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | I | 111 | ALA | 0 | -0.019 | -0.002 | 33.371 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | I | 112 | ASP | -1 | -0.949 | -0.972 | 36.765 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | I | 113 | ASP | -1 | -0.937 | -0.989 | 40.247 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | I | 114 | GLU | -1 | -0.876 | -0.937 | 37.630 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | I | 115 | SER | 0 | -0.105 | -0.055 | 40.489 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | I | 116 | ARG | 1 | 0.869 | 0.921 | 41.812 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | I | 117 | ALA | 0 | 0.098 | 0.070 | 36.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | I | 118 | GLY | 0 | -0.034 | 0.004 | 36.284 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | I | 119 | ARG | 1 | 0.746 | 0.865 | 33.320 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | I | 120 | ILE | 0 | 0.003 | -0.008 | 35.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | I | 121 | VAL | 0 | -0.005 | -0.002 | 32.480 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | I | 122 | SER | 0 | -0.054 | -0.027 | 34.317 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | I | 123 | TYR | 0 | -0.020 | -0.044 | 29.263 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | I | 124 | ASP | -1 | -0.846 | -0.893 | 34.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | I | 125 | VAL | 0 | 0.000 | -0.025 | 33.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | I | 126 | VAL | 0 | -0.032 | -0.028 | 32.630 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | I | 127 | GLY | 0 | -0.005 | -0.005 | 30.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | I | 128 | GLY | 0 | -0.030 | 0.010 | 31.396 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | I | 129 | ARG | 1 | 0.934 | 0.964 | 30.221 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | I | 130 | TYR | 0 | -0.062 | -0.040 | 34.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | I | 131 | GLU | -1 | -0.848 | -0.914 | 36.039 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | I | 132 | GLU | -1 | -0.845 | -0.921 | 38.217 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | I | 133 | ARG | 1 | 0.893 | 0.957 | 40.628 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | I | 134 | ALA | 0 | 0.035 | 0.017 | 42.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | I | 135 | GLY | 0 | -0.008 | -0.009 | 43.765 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | I | 136 | TYR | 0 | 0.003 | -0.005 | 42.551 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | I | 137 | HIS | 0 | 0.006 | 0.000 | 39.097 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | I | 138 | ALA | 0 | -0.004 | 0.005 | 40.108 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | I | 139 | VAL | 0 | 0.015 | 0.005 | 35.860 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | I | 140 | GLY | 0 | 0.062 | 0.028 | 39.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | I | 141 | SER | 0 | -0.061 | -0.037 | 39.644 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | I | 142 | GLY | 0 | 0.092 | 0.048 | 42.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | I | 143 | SER | 0 | -0.099 | -0.039 | 41.635 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | I | 144 | LEU | 0 | 0.009 | -0.004 | 43.549 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | I | 145 | PHE | 0 | 0.050 | 0.027 | 46.852 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | I | 146 | ALA | 0 | 0.070 | 0.032 | 44.733 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | I | 147 | LYS | 1 | 0.925 | 0.963 | 43.465 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | I | 148 | SER | 0 | -0.058 | -0.031 | 46.829 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | I | 149 | ALA | 0 | 0.041 | 0.040 | 49.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | I | 150 | LEU | 0 | 0.031 | 0.019 | 45.254 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | I | 151 | LYS | 1 | 0.854 | 0.931 | 48.980 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | I | 152 | LYS | 1 | 0.827 | 0.904 | 51.215 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | I | 153 | ILE | 0 | 0.036 | 0.022 | 49.560 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | I | 154 | TYR | 0 | -0.066 | -0.023 | 45.201 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | I | 155 | SER | 0 | -0.044 | -0.019 | 49.936 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | I | 156 | PRO | 0 | 0.000 | -0.022 | 48.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | I | 157 | ASP | -1 | -0.917 | -0.946 | 46.870 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | I | 158 | SER | 0 | -0.086 | -0.041 | 46.814 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | I | 159 | ASP | -1 | -0.867 | -0.944 | 46.204 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | I | 160 | GLU | -1 | -0.890 | -0.951 | 39.652 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | I | 161 | GLU | -1 | -0.911 | -0.974 | 43.718 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | I | 162 | THR | 0 | -0.018 | -0.009 | 46.032 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | I | 163 | ALA | 0 | 0.027 | 0.021 | 43.882 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | I | 164 | LEU | 0 | 0.044 | 0.016 | 40.621 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | I | 165 | ARG | 1 | 0.948 | 0.979 | 43.781 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | I | 166 | ALA | 0 | 0.034 | 0.019 | 46.866 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | I | 167 | ALA | 0 | -0.009 | -0.003 | 42.455 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | I | 168 | ILE | 0 | -0.008 | -0.003 | 43.401 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | I | 169 | GLU | -1 | -0.885 | -0.943 | 45.220 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | I | 170 | SER | 0 | -0.029 | -0.021 | 45.413 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | I | 171 | LEU | 0 | -0.034 | -0.032 | 41.335 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | I | 172 | TYR | 0 | -0.025 | -0.027 | 45.620 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | I | 173 | ASP | -1 | -0.841 | -0.916 | 48.930 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | I | 174 | ALA | 0 | -0.077 | -0.042 | 46.181 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | I | 175 | ALA | 0 | -0.104 | -0.046 | 47.303 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | I | 176 | ASP | -1 | -0.917 | -0.925 | 48.438 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | I | 177 | ASP | -1 | -0.941 | -0.970 | 51.165 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | I | 178 | ASP | -1 | -0.793 | -0.875 | 45.032 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | I | 179 | SER | 0 | -0.036 | -0.025 | 47.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | I | 180 | ALA | 0 | -0.087 | -0.071 | 42.771 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | I | 181 | THR | 0 | -0.039 | -0.027 | 42.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | I | 182 | GLY | 0 | -0.059 | -0.051 | 44.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | I | 183 | GLY | 0 | 0.048 | 0.016 | 43.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | I | 184 | PRO | 0 | -0.022 | -0.003 | 45.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | I | 185 | ASP | -1 | -0.818 | -0.896 | 46.393 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | I | 186 | LEU | 0 | 0.035 | -0.002 | 47.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | I | 187 | THR | 0 | -0.067 | -0.031 | 50.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | I | 188 | ARG | 1 | 0.814 | 0.913 | 46.774 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | I | 189 | GLY | 0 | -0.031 | 0.002 | 46.180 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | I | 190 | ILE | 0 | -0.023 | -0.001 | 41.688 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | I | 191 | TYR | 0 | 0.033 | 0.006 | 41.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | I | 192 | PRO | 0 | 0.006 | -0.005 | 40.175 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | I | 193 | THR | 0 | 0.048 | 0.042 | 33.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | I | 194 | ALA | 0 | 0.016 | -0.004 | 36.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | I | 195 | VAL | 0 | -0.018 | -0.007 | 31.463 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | I | 196 | THR | 0 | -0.023 | 0.009 | 34.686 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | I | 197 | ILE | 0 | 0.016 | 0.026 | 31.191 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | I | 198 | THR | 0 | 0.002 | -0.009 | 34.402 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | I | 199 | GLN | 0 | 0.021 | 0.021 | 34.009 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | I | 200 | ALA | 0 | -0.044 | -0.034 | 33.496 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | I | 201 | GLY | 0 | 0.066 | 0.043 | 30.650 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | I | 202 | ALA | 0 | -0.056 | -0.035 | 29.236 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | I | 203 | VAL | 0 | 0.015 | 0.004 | 30.433 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | I | 204 | HIS | 0 | 0.001 | -0.003 | 28.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | I | 205 | VAL | 0 | -0.022 | 0.005 | 33.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | I | 206 | SER | 0 | 0.038 | 0.028 | 36.830 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | I | 207 | GLU | -1 | -0.869 | -0.955 | 38.631 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | I | 208 | GLU | -1 | -0.966 | -0.982 | 40.460 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | I | 209 | THR | 0 | 0.031 | 0.002 | 41.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | I | 210 | THR | 0 | -0.002 | 0.005 | 40.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | I | 211 | SER | 0 | -0.026 | -0.030 | 43.383 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | I | 212 | GLU | -1 | -0.904 | -0.942 | 45.871 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | I | 213 | LEU | 0 | 0.014 | 0.000 | 44.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | I | 214 | ALA | 0 | -0.007 | 0.002 | 46.746 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | I | 215 | ARG | 1 | 0.920 | 0.954 | 48.074 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | I | 216 | ARG | 1 | 0.831 | 0.909 | 51.160 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | I | 217 | ILE | 0 | -0.050 | -0.017 | 48.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | I | 218 | VAL | 0 | -0.040 | -0.016 | 52.668 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | I | 219 | ALA | 0 | -0.025 | 0.003 | 55.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |