FMODB ID: 9GKZ2
Calculation Name: 1XM3-D-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1XM3
Chain ID: D
UniProt ID: O31618
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 249 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2982339.639093 |
---|---|
FMO2-HF: Nuclear repulsion | 2889623.362901 |
FMO2-HF: Total energy | -92716.276191 |
FMO2-MP2: Total energy | -92985.39045 |
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(D:2:SER)
Summations of interaction energy for
fragment #1(D:2: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. |
-20.382 | -15.944 | 9.113 | -6.518 | -7.031 | 0.003 |
Interaction energy analysis for fragmet #1(D:2: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 | D | 4 | LEU | 0 | 0.030 | 0.035 | 3.732 | 1.970 | 4.435 | 0.009 | -1.372 | -1.102 | 0.005 |
4 | D | 5 | THR | 0 | -0.020 | -0.037 | 6.201 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | D | 6 | ILE | 0 | 0.020 | 0.004 | 8.595 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | D | 7 | GLY | 0 | 0.023 | 0.008 | 11.909 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | D | 8 | GLY | 0 | -0.033 | -0.002 | 12.957 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | D | 9 | LYS | 1 | 0.892 | 0.967 | 12.846 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | D | 10 | SER | 0 | 0.035 | 0.009 | 8.541 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | D | 11 | PHE | 0 | -0.050 | -0.041 | 9.116 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | D | 12 | GLN | 0 | -0.033 | -0.019 | 8.210 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | D | 13 | SER | 0 | 0.010 | 0.016 | 8.153 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | D | 14 | ARG | 1 | 0.830 | 0.884 | 1.883 | -16.465 | -17.699 | 7.282 | -2.932 | -3.115 | 0.020 |
14 | D | 15 | LEU | 0 | -0.011 | 0.012 | 9.298 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | D | 16 | LEU | 0 | 0.016 | 0.036 | 11.993 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | D | 17 | LEU | 0 | -0.001 | 0.002 | 15.626 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | D | 18 | GLY | 0 | 0.008 | 0.003 | 19.353 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | D | 19 | THR | 0 | -0.045 | -0.037 | 22.621 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | D | 20 | GLY | 0 | 0.031 | -0.007 | 25.789 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | D | 21 | LYS | 1 | 0.761 | 0.885 | 24.768 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | D | 22 | TYR | 0 | 0.052 | 0.037 | 23.527 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | D | 23 | PRO | 0 | -0.001 | 0.005 | 30.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | D | 24 | SER | 0 | -0.005 | -0.022 | 32.212 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | D | 25 | PHE | 0 | 0.047 | 0.013 | 31.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | D | 26 | ASP | -1 | -0.808 | -0.869 | 30.094 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | D | 27 | ILE | 0 | 0.021 | 0.008 | 29.128 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | D | 28 | GLN | 0 | -0.008 | -0.010 | 26.283 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | D | 29 | LYS | 1 | 0.892 | 0.946 | 25.496 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | D | 30 | GLU | -1 | -0.918 | -0.961 | 25.166 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | D | 31 | ALA | 0 | -0.010 | -0.012 | 23.656 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | D | 32 | VAL | 0 | -0.004 | -0.008 | 21.176 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | D | 33 | ALA | 0 | -0.018 | 0.012 | 20.172 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | D | 34 | VAL | 0 | -0.047 | -0.033 | 19.852 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | D | 35 | SER | 0 | -0.057 | -0.033 | 17.628 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | D | 36 | GLU | -1 | -0.867 | -0.938 | 14.504 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | D | 37 | SER | 0 | -0.047 | -0.034 | 14.484 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | D | 38 | ASP | -1 | -0.755 | -0.879 | 12.461 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | D | 39 | ILE | 0 | -0.056 | -0.026 | 12.460 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | D | 40 | LEU | 0 | 0.008 | 0.013 | 16.659 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | D | 41 | THR | 0 | 0.000 | 0.004 | 20.062 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | D | 42 | PHE | 0 | 0.029 | -0.011 | 21.971 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | D | 43 | ALA | 0 | 0.022 | 0.020 | 25.756 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | D | 44 | VAL | 0 | 0.048 | 0.020 | 27.664 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | D | 45 | ARG | 1 | 0.883 | 0.931 | 30.180 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | D | 46 | ARG | 1 | 0.852 | 0.939 | 29.529 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | D | 47 | MET | 0 | 0.005 | 0.018 | 29.396 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | D | 48 | ASN | 0 | 0.005 | -0.010 | 33.902 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | D | 49 | ILE | 0 | -0.047 | -0.003 | 31.068 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | D | 50 | PHE | 0 | 0.045 | 0.004 | 33.567 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | D | 51 | GLU | -1 | -0.876 | -0.920 | 37.786 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | D | 52 | ALA | 0 | 0.000 | 0.002 | 40.692 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | D | 53 | SER | 0 | -0.009 | 0.001 | 40.031 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | D | 54 | GLN | 0 | -0.060 | -0.030 | 36.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | D | 55 | PRO | 0 | 0.021 | 0.000 | 35.092 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | D | 56 | ASN | 0 | 0.046 | 0.016 | 31.788 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | D | 57 | PHE | 0 | -0.015 | -0.014 | 28.811 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | D | 58 | LEU | 0 | 0.039 | 0.023 | 25.512 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | D | 59 | GLU | -1 | -0.867 | -0.912 | 28.967 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | D | 60 | GLN | 0 | -0.095 | -0.068 | 30.637 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | D | 61 | LEU | 0 | 0.004 | 0.012 | 24.971 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | D | 62 | ASP | -1 | -0.817 | -0.875 | 26.342 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | D | 63 | LEU | 0 | 0.028 | -0.010 | 24.309 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | D | 64 | SER | 0 | -0.058 | -0.036 | 23.302 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | D | 65 | LYS | 1 | 0.848 | 0.916 | 20.590 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | D | 66 | TYR | 0 | -0.051 | -0.016 | 18.861 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | D | 67 | THR | 0 | 0.004 | 0.003 | 16.573 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | D | 68 | LEU | 0 | -0.031 | -0.016 | 18.812 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | D | 69 | LEU | 0 | 0.050 | 0.032 | 16.765 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | D | 70 | PRO | 0 | -0.006 | 0.016 | 20.508 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | D | 71 | ASN | 0 | -0.005 | -0.015 | 23.114 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | D | 72 | THR | 0 | -0.006 | -0.021 | 24.954 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | D | 73 | ALA | 0 | 0.022 | 0.028 | 27.234 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | D | 74 | GLY | 0 | -0.056 | -0.038 | 28.861 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | D | 75 | ALA | 0 | -0.048 | -0.013 | 30.656 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | D | 76 | SER | 0 | -0.006 | -0.005 | 32.176 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | D | 77 | THR | 0 | -0.040 | -0.035 | 34.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | D | 78 | ALA | 0 | 0.053 | 0.009 | 31.234 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | D | 79 | GLU | -1 | -0.818 | -0.907 | 32.161 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | D | 80 | GLU | -1 | -0.907 | -0.942 | 34.170 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | D | 81 | ALA | 0 | 0.036 | 0.015 | 28.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | D | 82 | VAL | 0 | 0.034 | 0.019 | 29.858 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | D | 83 | ARG | 1 | 0.887 | 0.945 | 31.274 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | D | 84 | ILE | 0 | -0.023 | -0.009 | 29.504 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | D | 85 | ALA | 0 | 0.044 | 0.028 | 27.370 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | D | 86 | ARG | 1 | 0.804 | 0.862 | 28.848 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | D | 87 | LEU | 0 | -0.011 | 0.012 | 31.528 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | D | 88 | ALA | 0 | 0.017 | 0.005 | 27.658 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | D | 89 | LYS | 1 | 0.873 | 0.949 | 26.780 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | D | 90 | ALA | 0 | -0.031 | -0.017 | 29.013 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | D | 91 | SER | 0 | -0.057 | -0.040 | 30.978 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | D | 92 | GLY | 0 | -0.023 | 0.001 | 29.169 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | D | 93 | LEU | 0 | -0.057 | -0.031 | 26.649 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | D | 94 | CYS | 0 | -0.050 | -0.051 | 23.687 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | D | 95 | ASP | -1 | -0.831 | -0.885 | 19.565 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | D | 96 | MET | 0 | -0.052 | -0.029 | 15.075 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | D | 97 | ILE | 0 | -0.017 | -0.010 | 20.272 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | D | 98 | LYS | 1 | 0.807 | 0.897 | 20.152 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | D | 99 | VAL | 0 | -0.019 | -0.015 | 21.443 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | D | 100 | GLU | -1 | -0.838 | -0.947 | 23.519 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | D | 101 | VAL | 0 | 0.013 | 0.028 | 25.819 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | D | 102 | ILE | 0 | -0.039 | -0.002 | 29.078 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | D | 103 | GLY | 0 | 0.037 | 0.020 | 30.808 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | D | 104 | CYM | -1 | -0.809 | -0.739 | 32.720 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | D | 105 | SER | 0 | 0.008 | -0.008 | 33.612 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | D | 106 | ARG | 1 | 0.904 | 0.917 | 35.826 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | D | 107 | SER | 0 | -0.109 | -0.173 | 31.480 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | D | 108 | LEU | 0 | -0.006 | -0.022 | 29.805 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | D | 109 | LEU | 0 | 0.011 | 0.013 | 26.894 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | D | 110 | PRO | 0 | 0.019 | 0.015 | 24.664 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | D | 111 | ASP | -1 | -0.821 | -0.909 | 27.859 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | D | 112 | PRO | 0 | -0.017 | -0.004 | 27.629 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | D | 113 | VAL | 0 | -0.008 | -0.007 | 28.345 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | D | 114 | GLU | -1 | -0.771 | -0.890 | 30.358 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | D | 115 | THR | 0 | -0.005 | -0.014 | 24.535 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | D | 116 | LEU | 0 | -0.002 | 0.014 | 25.055 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | D | 117 | LYS | 1 | 0.836 | 0.896 | 26.926 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | D | 118 | ALA | 0 | -0.019 | -0.014 | 27.711 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | D | 119 | SER | 0 | -0.025 | -0.032 | 23.286 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | D | 120 | GLU | -1 | -0.943 | -0.963 | 25.164 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | D | 121 | GLN | 0 | -0.053 | -0.029 | 27.130 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | D | 122 | LEU | 0 | -0.016 | -0.019 | 25.611 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | D | 123 | LEU | 0 | -0.007 | -0.003 | 21.062 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | D | 124 | GLU | -1 | -0.914 | -0.933 | 25.075 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | D | 125 | GLU | -1 | -0.847 | -0.897 | 28.592 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | D | 126 | GLY | 0 | -0.009 | -0.006 | 25.334 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | D | 127 | PHE | 0 | -0.075 | -0.047 | 23.393 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | D | 128 | ILE | 0 | 0.023 | 0.010 | 16.951 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | D | 129 | VAL | 0 | 0.007 | -0.005 | 19.501 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | D | 130 | LEU | 0 | 0.020 | -0.002 | 15.016 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | D | 131 | PRO | 0 | 0.015 | 0.019 | 18.459 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | D | 132 | TYR | 0 | -0.006 | -0.008 | 19.453 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | D | 133 | THR | 0 | -0.011 | -0.015 | 19.680 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | D | 134 | SER | 0 | 0.026 | 0.014 | 21.862 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | D | 135 | ASP | -1 | -0.835 | -0.925 | 21.097 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | D | 136 | ASP | -1 | -0.853 | -0.923 | 22.161 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | D | 137 | VAL | 0 | 0.052 | 0.012 | 19.822 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | D | 138 | VAL | 0 | -0.002 | 0.009 | 21.247 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | D | 139 | LEU | 0 | -0.010 | 0.001 | 23.534 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | D | 140 | ALA | 0 | 0.040 | 0.013 | 18.575 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | D | 141 | ARG | 1 | 0.854 | 0.910 | 18.908 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | D | 142 | LYS | 1 | 0.804 | 0.883 | 20.326 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | D | 143 | LEU | 0 | 0.033 | 0.016 | 20.578 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | D | 144 | GLU | -1 | -0.805 | -0.912 | 15.321 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | D | 145 | GLU | -1 | -0.846 | -0.893 | 18.848 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | D | 146 | LEU | 0 | -0.026 | 0.004 | 21.856 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | D | 147 | GLY | 0 | -0.030 | -0.009 | 19.846 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | D | 148 | VAL | 0 | -0.057 | -0.016 | 17.253 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | D | 149 | HIS | 0 | 0.024 | 0.004 | 15.310 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | D | 150 | ALA | 0 | -0.004 | 0.000 | 12.975 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | D | 151 | ILE | 0 | 0.013 | 0.007 | 13.861 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | D | 152 | MET | 0 | -0.037 | -0.014 | 14.675 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | D | 153 | PRO | 0 | 0.017 | 0.021 | 15.495 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | D | 154 | GLY | 0 | 0.020 | 0.006 | 17.989 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | D | 155 | ALA | 0 | -0.052 | -0.016 | 19.579 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | D | 156 | SER | 0 | -0.013 | -0.013 | 20.827 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | D | 157 | PRO | 0 | 0.042 | 0.014 | 24.538 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | D | 158 | ILE | 0 | 0.080 | 0.064 | 25.241 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | D | 159 | GLY | 0 | -0.034 | -0.017 | 26.068 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | D | 160 | SER | 0 | -0.068 | -0.050 | 27.196 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | D | 161 | GLY | 0 | 0.009 | 0.002 | 25.532 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | D | 162 | GLN | 0 | -0.003 | -0.002 | 25.834 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | D | 163 | GLY | 0 | -0.014 | 0.004 | 21.851 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | D | 164 | ILE | 0 | -0.042 | -0.026 | 18.559 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | D | 165 | LEU | 0 | -0.005 | -0.008 | 21.260 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | D | 166 | ASN | 0 | -0.043 | -0.019 | 22.755 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | D | 167 | PRO | 0 | 0.029 | 0.009 | 19.310 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | D | 168 | LEU | 0 | -0.002 | 0.017 | 18.768 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | D | 169 | ASN | 0 | -0.002 | -0.014 | 19.867 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | D | 170 | LEU | 0 | 0.006 | 0.002 | 14.840 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | D | 171 | SER | 0 | -0.025 | -0.032 | 15.333 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | D | 172 | PHE | 0 | 0.015 | -0.006 | 15.517 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | D | 173 | ILE | 0 | -0.052 | -0.018 | 15.239 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | D | 174 | ILE | 0 | -0.024 | -0.019 | 11.008 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | D | 175 | GLU | -1 | -0.908 | -0.926 | 11.798 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | D | 176 | GLN | 0 | -0.094 | -0.052 | 13.916 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | D | 177 | ALA | 0 | -0.036 | -0.007 | 11.487 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | D | 178 | LYS | 1 | 0.786 | 0.887 | 12.273 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | D | 179 | VAL | 0 | -0.039 | -0.005 | 11.434 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | D | 180 | PRO | 0 | 0.008 | 0.005 | 8.636 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | D | 181 | VAL | 0 | 0.005 | 0.011 | 9.417 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | D | 182 | ILE | 0 | -0.037 | -0.015 | 10.381 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | D | 183 | VAL | 0 | 0.016 | 0.014 | 12.640 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | D | 184 | ASP | -1 | -0.801 | -0.892 | 15.539 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | D | 185 | ALA | 0 | 0.032 | -0.004 | 18.457 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | D | 186 | GLY | 0 | 0.012 | 0.019 | 20.929 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | D | 187 | ILE | 0 | -0.038 | -0.042 | 17.585 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | D | 188 | GLY | 0 | -0.007 | 0.006 | 21.443 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | D | 189 | SER | 0 | -0.085 | -0.054 | 22.031 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | D | 190 | PRO | 0 | 0.069 | 0.007 | 18.604 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | D | 191 | LYS | 1 | 0.848 | 0.916 | 17.666 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | D | 192 | ASP | -1 | -0.741 | -0.841 | 18.129 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | D | 193 | ALA | 0 | 0.031 | 0.012 | 14.826 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | D | 194 | ALA | 0 | 0.018 | 0.013 | 13.507 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | D | 195 | TYR | 0 | 0.018 | -0.003 | 13.285 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | D | 196 | ALA | 0 | 0.014 | 0.002 | 14.028 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | D | 197 | MET | 0 | -0.039 | 0.006 | 7.602 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | D | 198 | GLU | -1 | -0.861 | -0.891 | 9.480 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | D | 199 | LEU | 0 | -0.066 | -0.043 | 11.805 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | D | 200 | GLY | 0 | 0.045 | 0.014 | 8.809 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | D | 201 | ALA | 0 | -0.043 | -0.004 | 7.878 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | D | 202 | ASP | -1 | -0.806 | -0.901 | 5.318 | 3.286 | 3.347 | -0.001 | -0.001 | -0.059 | 0.000 |
202 | D | 203 | GLY | 0 | 0.020 | -0.016 | 7.132 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | D | 204 | VAL | 0 | -0.023 | -0.008 | 9.982 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | D | 205 | LEU | 0 | 0.010 | 0.023 | 13.736 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | D | 206 | LEU | 0 | 0.025 | 0.009 | 16.677 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | D | 207 | ASN | 0 | 0.037 | -0.002 | 19.844 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | D | 208 | THR | 0 | 0.045 | 0.011 | 23.328 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | D | 209 | ALA | 0 | -0.006 | 0.011 | 22.371 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | D | 210 | VAL | 0 | 0.004 | 0.003 | 20.777 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | D | 211 | SER | 0 | -0.043 | -0.048 | 24.078 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | D | 212 | GLY | 0 | 0.016 | 0.007 | 27.107 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | D | 213 | ALA | 0 | -0.021 | 0.006 | 26.927 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | D | 214 | ASP | -1 | -0.899 | -0.959 | 28.931 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | D | 215 | ASP | -1 | -0.842 | -0.906 | 28.264 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | D | 216 | PRO | 0 | 0.002 | 0.000 | 26.183 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | D | 217 | VAL | 0 | 0.010 | 0.025 | 24.497 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | D | 218 | LYS | 1 | 0.843 | 0.890 | 23.566 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | D | 219 | MET | 0 | 0.008 | 0.016 | 22.703 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | D | 220 | ALA | 0 | 0.013 | 0.005 | 20.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | D | 221 | ARG | 1 | 0.968 | 0.988 | 18.761 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | D | 222 | ALA | 0 | -0.021 | -0.011 | 18.375 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | D | 223 | MET | 0 | -0.025 | -0.011 | 17.324 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | D | 224 | LYS | 1 | 0.771 | 0.879 | 13.269 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | D | 225 | LEU | 0 | 0.009 | 0.006 | 13.216 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | D | 226 | ALA | 0 | -0.048 | -0.015 | 13.881 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | D | 227 | VAL | 0 | 0.016 | 0.000 | 9.692 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | D | 228 | GLU | -1 | -0.826 | -0.902 | 9.078 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | D | 229 | ALA | 0 | -0.008 | -0.009 | 9.391 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | D | 230 | GLY | 0 | 0.023 | 0.007 | 11.421 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | D | 231 | ARG | 1 | 0.808 | 0.897 | 3.091 | -0.972 | -0.154 | 0.131 | -0.298 | -0.651 | 0.000 |
231 | D | 232 | LEU | 0 | 0.000 | -0.014 | 7.010 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | D | 233 | SER | 0 | -0.076 | -0.056 | 8.547 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | D | 234 | TYR | 0 | -0.026 | 0.007 | 6.130 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | D | 235 | GLU | -1 | -0.860 | -0.927 | 2.536 | -7.487 | -5.159 | 1.692 | -1.915 | -2.104 | -0.022 |
235 | D | 236 | ALA | 0 | -0.059 | -0.022 | 7.243 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | D | 237 | GLY | 0 | -0.025 | 0.001 | 10.626 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | D | 238 | ARG | 1 | 0.792 | 0.894 | 12.476 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | D | 239 | ILE | 0 | 0.017 | 0.004 | 15.215 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | D | 240 | PRO | 0 | 0.038 | 0.020 | 18.912 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | D | 241 | LEU | 0 | 0.017 | 0.004 | 20.713 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | D | 242 | LYS | 1 | 0.893 | 0.956 | 23.746 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | D | 243 | GLN | 0 | 0.088 | 0.051 | 26.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | D | 244 | TYR | 0 | -0.005 | -0.034 | 29.526 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | D | 245 | GLY | 0 | 0.005 | 0.008 | 33.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | D | 246 | THR | 0 | 0.006 | 0.017 | 35.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | D | 247 | ALA | 0 | 0.042 | 0.002 | 36.047 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | D | 248 | SER | 0 | -0.037 | -0.015 | 33.953 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | D | 249 | SER | 0 | -0.049 | -0.027 | 31.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | D | 250 | PRO | 0 | 0.004 | 0.024 | 32.999 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |