FMODB ID: VR2R1
Calculation Name: 4EQ6-B-Xray321
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4EQ6
Chain ID: B
UniProt ID: P40465
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 219 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2659728.714275 |
---|---|
FMO2-HF: Nuclear repulsion | 2571904.301794 |
FMO2-HF: Total energy | -87824.412481 |
FMO2-MP2: Total energy | -88080.110869 |
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(B:0:ACE )
Summations of interaction energy for
fragment #1(B:0:ACE )
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. |
1.533 | 2.594 | -0.003 | -0.405 | -0.652 | 0 |
Interaction energy analysis for fragmet #1(B:0:ACE )
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 | B | 2 | GLU | -1 | -0.793 | -0.875 | 3.816 | 0.002 | 0.797 | -0.006 | -0.348 | -0.441 | 0.000 |
4 | B | 3 | VAL | 0 | 0.008 | -0.002 | 7.101 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 4 | LEU | 0 | 0.021 | 0.004 | 3.857 | 0.083 | 0.224 | 0.002 | -0.034 | -0.108 | 0.000 |
6 | B | 5 | LYS | 1 | 0.846 | 0.909 | 4.092 | 0.723 | 0.848 | 0.001 | -0.023 | -0.103 | 0.000 |
7 | B | 6 | ASN | 0 | -0.025 | -0.017 | 7.737 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 7 | ILE | 0 | 0.015 | 0.024 | 10.068 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 8 | ARG | 1 | 0.876 | 0.947 | 11.938 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 9 | ILE | 0 | 0.017 | 0.008 | 14.309 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 10 | TYR | 0 | -0.013 | -0.010 | 17.340 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 11 | PRO | 0 | 0.041 | 0.024 | 20.923 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 12 | LEU | 0 | 0.046 | 0.012 | 23.544 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 13 | SER | 0 | 0.066 | 0.020 | 26.706 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 14 | ASN | 0 | -0.008 | -0.011 | 23.254 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 15 | PHE | 0 | -0.031 | -0.013 | 24.175 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 16 | ILE | 0 | -0.041 | -0.011 | 29.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 17 | THR | 0 | -0.020 | 0.012 | 30.553 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 18 | SER | 0 | -0.016 | -0.021 | 31.790 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 19 | THR | 0 | 0.011 | 0.015 | 33.685 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 20 | LYS | 1 | 0.796 | 0.883 | 35.158 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 21 | ASN | 0 | 0.027 | 0.020 | 37.971 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 22 | TYR | 0 | 0.006 | -0.014 | 35.879 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 23 | ILE | 0 | -0.032 | -0.010 | 42.240 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 24 | ASN | 0 | 0.024 | 0.014 | 45.239 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 25 | LEU | 0 | -0.010 | 0.002 | 47.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 26 | PRO | 0 | 0.032 | 0.028 | 49.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 27 | ASN | 0 | 0.035 | -0.009 | 52.781 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 28 | GLU | -1 | -0.881 | -0.922 | 53.973 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 29 | LEU | 0 | -0.065 | -0.040 | 51.965 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 30 | ARG | 1 | 0.793 | 0.849 | 44.678 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 31 | ASN | 0 | -0.052 | -0.028 | 49.528 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 32 | LEU | 0 | -0.018 | 0.012 | 49.460 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 33 | ILE | 0 | -0.049 | -0.002 | 44.378 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 34 | SER | 0 | 0.003 | -0.005 | 40.549 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 35 | GLU | -1 | -0.748 | -0.847 | 40.694 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 36 | GLU | -1 | -0.822 | -0.926 | 34.987 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 37 | GLN | 0 | -0.022 | -0.021 | 38.712 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 38 | GLU | -1 | -0.786 | -0.898 | 40.483 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 39 | SER | 0 | -0.024 | 0.002 | 38.270 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 40 | LYS | 1 | 0.803 | 0.900 | 34.212 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 41 | LEU | 0 | -0.003 | 0.004 | 38.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 42 | GLY | 0 | 0.001 | -0.014 | 41.420 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 43 | PHE | 0 | -0.038 | -0.017 | 40.563 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 44 | LEU | 0 | 0.028 | 0.018 | 45.056 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 45 | HIS | 0 | 0.020 | 0.005 | 48.248 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 46 | ILE | 0 | -0.005 | 0.006 | 51.328 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 47 | ILE | 0 | -0.020 | -0.003 | 54.634 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 48 | GLU | -1 | -0.701 | -0.834 | 57.645 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 49 | SER | 0 | 0.058 | 0.003 | 60.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 50 | ASP | -1 | -0.890 | -0.908 | 64.267 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 51 | PHE | 0 | 0.013 | 0.006 | 64.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 52 | LYS | 1 | 0.953 | 0.969 | 64.563 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 53 | PRO | 0 | 0.010 | 0.016 | 60.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 54 | SER | 0 | 0.007 | -0.041 | 59.706 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 55 | VAL | 0 | 0.043 | 0.005 | 60.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 56 | ALA | 0 | 0.017 | 0.016 | 56.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 57 | LEU | 0 | 0.032 | 0.017 | 55.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 58 | GLN | 0 | -0.023 | -0.023 | 56.255 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 59 | LYS | 1 | 0.844 | 0.901 | 55.732 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 60 | LEU | 0 | -0.031 | 0.006 | 50.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 61 | VAL | 0 | -0.004 | 0.000 | 52.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 62 | ASN | 0 | -0.044 | -0.010 | 53.623 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 63 | CYS | 0 | -0.079 | -0.015 | 49.994 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 64 | THR | 0 | -0.031 | 0.003 | 50.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 65 | THR | 0 | 0.013 | -0.008 | 49.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 66 | GLY | 0 | 0.008 | -0.005 | 50.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 67 | ASP | -1 | -0.878 | -0.936 | 47.807 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 68 | GLU | -1 | -0.865 | -0.916 | 45.683 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 69 | LYS | 1 | 0.892 | 0.940 | 49.463 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 70 | ILE | 0 | -0.033 | -0.006 | 49.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 71 | LEU | 0 | 0.001 | 0.009 | 51.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 72 | ILE | 0 | -0.002 | -0.007 | 52.999 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 73 | ILE | 0 | -0.002 | -0.017 | 52.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 74 | ASP | -1 | -0.729 | -0.842 | 56.772 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 75 | ILE | 0 | -0.016 | -0.011 | 57.744 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 76 | VAL | 0 | -0.016 | -0.015 | 61.568 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 77 | SER | 0 | 0.009 | 0.032 | 63.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 78 | ILE | 0 | -0.062 | -0.018 | 63.947 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 79 | TRP | 0 | -0.048 | -0.057 | 58.332 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 80 | SER | 0 | -0.049 | -0.049 | 62.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 81 | GLN | 0 | -0.031 | -0.030 | 63.687 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 82 | GLN | 0 | 0.063 | 0.014 | 66.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 83 | LYS | 1 | 0.884 | 0.954 | 68.052 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 84 | GLN | 0 | -0.062 | -0.037 | 64.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 85 | ARG | 1 | 0.898 | 0.971 | 62.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 86 | GLN | 0 | 0.043 | 0.013 | 56.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 87 | HIS | 0 | 0.032 | 0.003 | 55.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 88 | GLY | 0 | 0.010 | 0.017 | 55.159 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 89 | ALA | 0 | -0.023 | -0.006 | 54.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 90 | ILE | 0 | 0.005 | 0.019 | 52.862 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 91 | TYR | 0 | 0.033 | 0.006 | 56.304 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 92 | MET | 0 | -0.008 | -0.004 | 56.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 93 | ASN | 0 | -0.062 | -0.052 | 58.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 94 | SER | 0 | 0.078 | 0.036 | 61.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 95 | LEU | 0 | 0.054 | 0.022 | 63.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 96 | SER | 0 | -0.075 | -0.031 | 60.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 97 | CYS | 0 | -0.033 | -0.016 | 57.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 98 | ILE | 0 | 0.063 | 0.042 | 60.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 99 | ASN | 0 | 0.014 | 0.018 | 60.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 100 | ILE | 0 | 0.020 | -0.002 | 54.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 101 | THR | 0 | 0.003 | -0.009 | 55.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 102 | GLY | 0 | 0.043 | 0.025 | 56.198 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 103 | LEU | 0 | 0.004 | 0.000 | 53.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 104 | ILE | 0 | -0.053 | -0.036 | 50.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 105 | VAL | 0 | 0.025 | 0.021 | 51.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 106 | PHE | 0 | -0.033 | -0.017 | 52.601 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 107 | LEU | 0 | 0.006 | -0.010 | 49.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 108 | GLU | -1 | -0.923 | -0.979 | 47.880 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 109 | LEU | 0 | 0.030 | 0.026 | 47.963 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 110 | LEU | 0 | -0.058 | -0.023 | 47.829 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 111 | TYR | 0 | -0.042 | -0.040 | 39.015 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 112 | ASP | -1 | -0.918 | -0.954 | 44.333 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 113 | SER | 0 | -0.072 | -0.094 | 45.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 114 | PRO | 0 | 0.050 | 0.019 | 45.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 115 | MET | 0 | 0.011 | -0.005 | 48.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 116 | ASP | -1 | -0.839 | -0.859 | 50.923 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 117 | ALA | 0 | -0.041 | -0.023 | 51.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 118 | LEU | 0 | 0.035 | -0.003 | 49.688 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 119 | ARG | 1 | 0.938 | 0.972 | 53.910 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 120 | ARG | 1 | 0.902 | 0.953 | 56.321 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 121 | CYS | 0 | -0.112 | -0.039 | 55.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 122 | GLN | 0 | -0.071 | -0.033 | 58.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 123 | VAL | 0 | 0.035 | 0.054 | 53.767 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 124 | ASP | -1 | -0.879 | -0.945 | 56.829 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 125 | ASN | 0 | -0.052 | -0.034 | 53.875 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 126 | PHE | 0 | 0.040 | -0.006 | 49.658 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 127 | ASN | 0 | -0.045 | -0.005 | 49.167 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 128 | PHE | 0 | -0.023 | -0.024 | 49.044 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 129 | GLN | 0 | 0.038 | 0.054 | 42.612 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 130 | LEU | 0 | -0.035 | -0.031 | 45.977 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 131 | ARG | 1 | 0.887 | 0.922 | 45.272 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 132 | GLY | 0 | 0.011 | -0.017 | 45.623 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 133 | ILE | 0 | -0.034 | -0.012 | 47.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 134 | VAL | 0 | 0.021 | 0.003 | 50.030 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 135 | ILE | 0 | -0.031 | -0.012 | 51.535 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 136 | ASP | -1 | -0.786 | -0.880 | 54.918 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 137 | ASN | 0 | 0.045 | 0.026 | 58.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 138 | LEU | 0 | 0.007 | -0.018 | 53.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 139 | SER | 0 | -0.020 | -0.017 | 57.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 140 | PHE | 0 | -0.006 | 0.005 | 60.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 141 | LEU | 0 | -0.020 | 0.006 | 56.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 142 | ASN | 0 | -0.122 | -0.080 | 57.251 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 143 | NME | 0 | 0.095 | 0.062 | 60.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 152 | ACE | 0 | 0.066 | 0.033 | 57.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 153 | ASN | 0 | -0.021 | -0.033 | 56.514 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 154 | LEU | 0 | 0.106 | 0.038 | 50.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 155 | SER | 0 | 0.019 | 0.027 | 50.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 156 | LYS | 1 | 0.906 | 0.960 | 50.735 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 157 | PHE | 0 | 0.053 | 0.013 | 51.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 158 | GLU | -1 | -0.889 | -0.926 | 44.683 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 159 | LYS | 1 | 0.908 | 0.958 | 46.803 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 160 | LEU | 0 | 0.013 | 0.002 | 47.606 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 161 | PHE | 0 | 0.056 | 0.037 | 42.292 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 162 | LYS | 1 | 0.949 | 0.978 | 41.170 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 163 | ILE | 0 | -0.029 | -0.016 | 43.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 164 | LEU | 0 | 0.048 | 0.021 | 44.755 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 165 | ARG | 1 | 0.955 | 0.983 | 37.540 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 166 | LYS | 1 | 0.880 | 0.954 | 39.919 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 167 | LEU | 0 | 0.018 | 0.009 | 40.643 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 168 | ARG | 1 | 0.850 | 0.943 | 39.142 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 169 | GLU | -1 | -0.927 | -0.951 | 34.939 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 170 | PHE | 0 | -0.055 | -0.016 | 36.947 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 171 | LEU | 0 | 0.020 | 0.000 | 39.060 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 172 | GLY | 0 | 0.036 | 0.035 | 39.463 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 173 | CYS | 0 | -0.043 | 0.011 | 40.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 174 | TRP | 0 | 0.030 | 0.019 | 43.033 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 175 | ILE | 0 | -0.015 | -0.022 | 44.582 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 176 | ILE | 0 | 0.013 | 0.011 | 47.230 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 177 | THR | 0 | -0.032 | -0.022 | 50.365 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 178 | LYS | 1 | 0.839 | 0.910 | 52.953 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 179 | SER | 0 | -0.058 | -0.028 | 56.272 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 180 | PHE | 0 | 0.011 | 0.008 | 58.432 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 181 | PRO | 0 | 0.056 | 0.020 | 60.737 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 182 | THR | 0 | -0.011 | -0.027 | 62.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 183 | ASP | -1 | -0.921 | -0.945 | 63.595 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 184 | PHE | 0 | 0.032 | 0.016 | 64.077 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 185 | TYR | 0 | -0.045 | -0.025 | 59.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 186 | ASN | 0 | 0.024 | 0.021 | 65.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 187 | GLY | 0 | 0.017 | 0.018 | 68.863 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 188 | ILE | 0 | 0.028 | 0.003 | 70.883 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 189 | GLU | -1 | -0.919 | -0.962 | 74.505 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 190 | ASN | 0 | -0.033 | -0.020 | 72.568 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 191 | THR | 0 | -0.028 | -0.004 | 72.942 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 192 | LEU | 0 | -0.052 | -0.017 | 67.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 193 | VAL | 0 | -0.078 | -0.032 | 68.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 194 | NME | 0 | -0.015 | 0.000 | 69.048 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 207 | ACE | 0 | 0.035 | 0.007 | 55.389 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 208 | PRO | 0 | -0.035 | 0.001 | 55.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 209 | THR | 0 | 0.049 | -0.004 | 55.910 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 210 | LYS | 1 | 0.946 | 0.991 | 57.809 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 211 | LEU | 0 | -0.004 | -0.003 | 53.730 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 212 | PRO | 0 | -0.010 | -0.020 | 51.783 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 213 | ASP | -1 | -0.794 | -0.905 | 48.780 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 214 | SER | 0 | -0.029 | 0.006 | 46.901 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 215 | TYR | 0 | 0.023 | -0.020 | 46.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 216 | MET | 0 | -0.017 | -0.006 | 47.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 217 | LYS | 1 | 0.814 | 0.909 | 43.464 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 218 | GLY | 0 | -0.002 | -0.006 | 43.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 219 | MET | 0 | -0.087 | -0.025 | 43.433 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 220 | ASP | -1 | -0.768 | -0.860 | 41.222 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 221 | LEU | 0 | -0.061 | -0.042 | 43.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 222 | ILE | 0 | -0.011 | -0.002 | 46.923 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 223 | ILE | 0 | -0.009 | -0.016 | 50.401 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 224 | TYR | 0 | -0.040 | -0.018 | 53.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 225 | ARG | 1 | 0.882 | 0.936 | 56.840 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 226 | GLU | -1 | -0.835 | -0.899 | 59.830 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 227 | VAL | 0 | -0.033 | -0.036 | 62.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 228 | VAL | 0 | -0.012 | 0.012 | 65.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 229 | ASP | -1 | -0.773 | -0.868 | 67.570 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 230 | GLY | 0 | 0.003 | 0.005 | 69.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 231 | ARG | 1 | 0.774 | 0.875 | 64.559 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 232 | PRO | 0 | -0.013 | -0.010 | 62.752 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 233 | GLN | 0 | 0.026 | 0.013 | 60.272 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 234 | TYR | 0 | 0.051 | 0.010 | 55.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 235 | ARG | 1 | 0.869 | 0.927 | 55.303 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 236 | ARG | 1 | 0.997 | 0.997 | 44.427 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 237 | ILE | 0 | -0.040 | -0.023 | 51.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 238 | NME | 0 | 0.005 | 0.013 | 48.384 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |