FMODB ID: 3JJML
Calculation Name: 4Z92-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4Z92
Chain ID: C
UniProt ID: Q66578
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 | 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 | 257 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2658494.702913 |
---|---|
FMO2-HF: Nuclear repulsion | 2559339.962825 |
FMO2-HF: Total energy | -99154.740088 |
FMO2-MP2: Total energy | -99445.515944 |
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(C:32:VAL)
Summations of interaction energy for
fragment #1(C:32:VAL)
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. |
-11.54 | -8.477 | 4.695 | -3.765 | -3.994 | -0.027 |
Interaction energy analysis for fragmet #1(C:32:VAL)
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 | C | 34 | ASN | 0 | -0.052 | -0.023 | 3.738 | -1.327 | 1.143 | -0.013 | -1.328 | -1.129 | 0.004 |
4 | C | 35 | GLU | -1 | -0.735 | -0.845 | 2.138 | -12.121 | -11.911 | 4.699 | -2.346 | -2.564 | -0.031 |
5 | C | 36 | ILE | 0 | -0.009 | -0.025 | 3.301 | 0.813 | 1.196 | 0.009 | -0.091 | -0.301 | 0.000 |
6 | C | 37 | GLY | 0 | 0.000 | 0.006 | 6.117 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 38 | GLY | 0 | 0.028 | 0.016 | 9.744 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 39 | ASN | 0 | 0.041 | 0.000 | 8.766 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 40 | LEU | 0 | -0.019 | -0.012 | 7.615 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 41 | LEU | 0 | -0.011 | 0.013 | 10.975 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 42 | THR | 0 | 0.001 | -0.012 | 14.032 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 43 | LYS | 1 | 0.749 | 0.857 | 13.296 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 44 | VAL | 0 | 0.042 | 0.027 | 14.354 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 45 | ALA | 0 | -0.017 | -0.007 | 16.824 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 46 | ASP | -1 | -0.861 | -0.929 | 18.570 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 47 | ASP | -1 | -0.861 | -0.916 | 17.018 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 48 | ALA | 0 | -0.049 | -0.013 | 20.375 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 49 | SER | 0 | -0.056 | -0.023 | 22.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 50 | ASN | 0 | -0.021 | -0.018 | 24.691 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 51 | ILE | 0 | 0.002 | -0.005 | 28.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 52 | LEU | 0 | -0.044 | -0.022 | 30.235 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 53 | GLY | 0 | 0.017 | 0.027 | 26.897 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 54 | PRO | 0 | 0.029 | -0.011 | 21.496 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 55 | ASN | 0 | -0.053 | -0.015 | 23.655 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 56 | CYS | 0 | -0.027 | -0.014 | 19.011 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 57 | PHE | 0 | 0.013 | 0.003 | 17.514 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 58 | ALA | 0 | -0.012 | 0.007 | 14.751 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 59 | THR | 0 | -0.009 | -0.008 | 13.865 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 60 | THR | 0 | -0.058 | -0.039 | 9.214 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 61 | ALA | 0 | 0.019 | 0.006 | 12.030 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 62 | GLU | -1 | -0.910 | -0.954 | 12.230 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 63 | PRO | 0 | 0.018 | 0.000 | 13.846 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 64 | GLU | -1 | -0.925 | -0.952 | 17.255 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 65 | ASN | 0 | -0.029 | -0.011 | 20.466 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 66 | LYS | 1 | 0.870 | 0.939 | 15.798 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 67 | ASN | 0 | -0.002 | -0.005 | 16.438 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 68 | VAL | 0 | -0.020 | -0.006 | 18.266 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 69 | VAL | 0 | 0.003 | -0.007 | 20.924 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 70 | GLN | 0 | -0.027 | 0.001 | 24.368 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 71 | ALA | 0 | 0.031 | 0.009 | 27.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 72 | THR | 0 | -0.045 | -0.034 | 30.534 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 73 | THR | 0 | -0.036 | -0.021 | 33.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 74 | THR | 0 | 0.034 | 0.008 | 37.384 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 75 | VAL | 0 | 0.047 | 0.012 | 41.105 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 76 | ASN | 0 | -0.020 | 0.005 | 43.424 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 77 | THR | 0 | 0.027 | 0.023 | 41.013 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 78 | THR | 0 | -0.012 | -0.001 | 35.704 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 79 | ASN | 0 | -0.010 | 0.000 | 33.302 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 80 | LEU | 0 | 0.005 | -0.003 | 30.192 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 81 | THR | 0 | -0.008 | -0.017 | 28.561 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 82 | GLN | 0 | -0.007 | -0.008 | 24.578 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 83 | HIS | 0 | 0.019 | 0.020 | 24.041 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 84 | PRO | 0 | -0.010 | 0.011 | 24.313 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 85 | SER | 0 | 0.036 | 0.014 | 25.734 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 86 | ALA | 0 | -0.009 | -0.010 | 26.940 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 87 | PRO | 0 | -0.008 | -0.001 | 28.322 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 88 | THR | 0 | -0.009 | -0.006 | 31.793 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 89 | MET | 0 | -0.011 | 0.002 | 34.510 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 90 | PRO | 0 | 0.002 | 0.007 | 37.871 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 91 | PHE | 0 | 0.018 | -0.012 | 38.233 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 92 | SER | 0 | -0.049 | -0.020 | 39.831 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 93 | PRO | 0 | 0.014 | 0.024 | 39.571 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 94 | ASP | -1 | -0.829 | -0.899 | 42.417 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 95 | PHE | 0 | -0.035 | -0.033 | 39.008 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 96 | SER | 0 | -0.048 | -0.041 | 44.178 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 97 | ASN | 0 | -0.078 | -0.037 | 46.912 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 98 | VAL | 0 | 0.033 | 0.019 | 49.196 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 99 | ASP | -1 | -0.777 | -0.867 | 52.442 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 100 | ASN | 0 | -0.036 | -0.021 | 52.597 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 101 | PHE | 0 | -0.022 | -0.017 | 55.732 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 102 | HIS | 0 | -0.070 | -0.031 | 57.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 103 | SER | 0 | -0.050 | -0.044 | 59.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 104 | MET | 0 | -0.045 | -0.018 | 59.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 105 | ALA | 0 | 0.032 | 0.019 | 61.288 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 106 | TYR | 0 | -0.050 | -0.031 | 57.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 107 | ASP | -1 | -0.810 | -0.885 | 59.473 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 108 | ILE | 0 | 0.010 | 0.020 | 53.858 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 109 | THR | 0 | -0.023 | -0.023 | 54.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 110 | THR | 0 | -0.031 | -0.047 | 57.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 111 | GLY | 0 | -0.018 | -0.009 | 58.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 112 | ASP | -1 | -0.872 | -0.949 | 54.240 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 113 | LYS | 1 | 0.939 | 0.972 | 57.498 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 114 | ASN | 0 | -0.003 | 0.025 | 60.911 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 115 | PRO | 0 | -0.016 | -0.017 | 59.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 116 | SER | 0 | -0.031 | -0.027 | 62.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 117 | LYS | 1 | 0.962 | 0.988 | 64.356 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 118 | LEU | 0 | -0.008 | 0.004 | 67.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 119 | VAL | 0 | -0.019 | -0.013 | 69.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 120 | ARG | 1 | 0.946 | 0.969 | 72.258 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 121 | LEU | 0 | -0.062 | -0.031 | 71.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 122 | GLU | -1 | -0.735 | -0.849 | 75.291 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 123 | THR | 0 | -0.105 | -0.078 | 79.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 124 | HIS | 0 | 0.030 | 0.043 | 82.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 125 | GLU | -1 | -0.815 | -0.897 | 85.714 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 126 | TRP | 0 | -0.016 | -0.019 | 89.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 127 | THR | 0 | -0.005 | -0.002 | 91.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 128 | PRO | 0 | 0.016 | 0.003 | 94.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 129 | SER | 0 | -0.075 | -0.043 | 97.456 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 130 | TRP | 0 | 0.035 | 0.033 | 90.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 131 | ALA | 0 | 0.037 | 0.010 | 96.008 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 132 | ARG | 1 | 0.839 | 0.899 | 92.551 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 133 | GLY | 0 | -0.004 | -0.001 | 90.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 134 | TYR | 0 | -0.023 | -0.003 | 89.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 135 | GLN | 0 | 0.038 | 0.013 | 82.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 136 | ILE | 0 | -0.052 | -0.021 | 86.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 137 | THR | 0 | -0.018 | -0.047 | 82.384 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 138 | HIS | 0 | -0.053 | -0.023 | 78.133 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 139 | VAL | 0 | 0.004 | 0.006 | 74.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 140 | GLU | -1 | -0.791 | -0.901 | 73.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 141 | LEU | 0 | -0.024 | 0.027 | 69.933 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 142 | PRO | 0 | 0.025 | 0.002 | 65.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 143 | LYS | 1 | 0.887 | 0.939 | 67.667 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 144 | VAL | 0 | 0.056 | 0.036 | 68.694 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 145 | PHE | 0 | -0.010 | -0.019 | 66.925 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 146 | TRP | 0 | -0.050 | -0.049 | 63.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 147 | ASP | -1 | -0.842 | -0.910 | 67.395 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 148 | HIS | 0 | 0.015 | 0.024 | 70.288 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 149 | GLN | 0 | -0.045 | -0.036 | 66.804 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 150 | ASP | -1 | -0.871 | -0.946 | 67.283 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 151 | LYS | 1 | 0.818 | 0.920 | 67.978 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 152 | PRO | 0 | -0.030 | -0.021 | 65.347 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 153 | ALA | 0 | 0.025 | 0.022 | 63.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 154 | TYR | 0 | -0.004 | 0.013 | 62.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 155 | GLY | 0 | 0.007 | 0.013 | 60.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 156 | GLN | 0 | 0.046 | 0.010 | 54.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 157 | SER | 0 | -0.026 | -0.014 | 57.980 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 158 | ARG | 1 | 0.837 | 0.906 | 59.704 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 159 | TYR | 0 | 0.026 | 0.017 | 54.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 160 | PHE | 0 | 0.010 | 0.006 | 51.726 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 161 | ALA | 0 | -0.007 | 0.024 | 56.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 162 | ALA | 0 | -0.011 | 0.006 | 56.059 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 163 | VAL | 0 | 0.011 | 0.002 | 57.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 164 | ARG | 1 | 0.852 | 0.921 | 58.784 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 165 | CYS | 0 | -0.043 | -0.019 | 60.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 166 | GLY | 0 | 0.015 | 0.013 | 63.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 167 | PHE | 0 | 0.006 | -0.018 | 66.349 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 168 | HIS | 0 | 0.009 | 0.000 | 69.266 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 169 | PHE | 0 | 0.005 | -0.006 | 71.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 170 | GLN | 0 | -0.046 | -0.045 | 75.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 171 | VAL | 0 | 0.011 | 0.012 | 77.947 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 172 | GLN | 0 | -0.046 | -0.033 | 80.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 173 | VAL | 0 | -0.001 | -0.001 | 83.677 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 174 | ASN | 0 | -0.008 | -0.007 | 86.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 175 | VAL | 0 | 0.036 | 0.018 | 90.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 176 | ASN | 0 | -0.012 | -0.004 | 93.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 177 | GLN | 0 | 0.063 | 0.005 | 96.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 178 | GLY | 0 | -0.034 | 0.004 | 98.466 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 179 | THR | 0 | -0.015 | -0.023 | 97.607 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 180 | ALA | 0 | 0.013 | 0.019 | 97.375 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 181 | GLY | 0 | 0.067 | 0.029 | 96.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 182 | SER | 0 | -0.010 | 0.005 | 92.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 183 | ALA | 0 | 0.027 | 0.022 | 88.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 184 | LEU | 0 | -0.026 | -0.004 | 85.071 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 185 | VAL | 0 | 0.030 | 0.022 | 80.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 186 | VAL | 0 | 0.006 | -0.011 | 80.630 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 187 | TYR | 0 | -0.029 | -0.023 | 71.384 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 188 | GLU | -1 | -0.730 | -0.856 | 76.974 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 189 | PRO | 0 | 0.033 | 0.014 | 72.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 190 | LYS | 1 | 0.914 | 0.945 | 68.447 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 191 | PRO | 0 | -0.022 | -0.011 | 72.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 192 | VAL | 0 | -0.010 | 0.009 | 75.313 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 193 | VAL | 0 | 0.030 | 0.014 | 76.108 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 194 | THR | 0 | -0.050 | -0.038 | 75.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 195 | TYR | 0 | -0.062 | -0.055 | 77.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 196 | ASP | -1 | -0.770 | -0.869 | 81.138 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 197 | SER | 0 | -0.016 | -0.014 | 83.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 198 | LYS | 1 | 0.828 | 0.927 | 81.388 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 199 | LEU | 0 | -0.034 | -0.002 | 81.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 200 | GLU | -1 | -0.858 | -0.925 | 86.369 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 201 | PHE | 0 | 0.050 | 0.039 | 87.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 202 | GLY | 0 | -0.062 | -0.061 | 89.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 203 | ALA | 0 | 0.002 | 0.007 | 86.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 204 | PHE | 0 | 0.016 | 0.011 | 83.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 205 | THR | 0 | 0.022 | 0.012 | 83.542 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 206 | ASN | 0 | -0.087 | -0.042 | 82.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | C | 207 | LEU | 0 | -0.014 | 0.010 | 78.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | C | 208 | PRO | 0 | -0.013 | -0.016 | 75.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | C | 209 | HIS | 0 | -0.027 | -0.011 | 78.509 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | C | 210 | VAL | 0 | 0.029 | 0.006 | 81.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | C | 211 | LEU | 0 | -0.002 | 0.004 | 84.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | C | 212 | MET | 0 | -0.012 | 0.010 | 86.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | C | 213 | ASN | 0 | -0.029 | -0.029 | 88.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | C | 214 | LEU | 0 | 0.030 | 0.013 | 90.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | C | 215 | ALA | 0 | -0.012 | -0.009 | 92.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | C | 216 | GLU | -1 | -0.961 | -0.969 | 92.396 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | C | 217 | THR | 0 | -0.049 | -0.028 | 86.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | C | 218 | THR | 0 | 0.001 | 0.002 | 87.445 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | C | 219 | GLN | 0 | -0.056 | -0.041 | 79.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | C | 220 | ALA | 0 | -0.005 | 0.005 | 82.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | C | 221 | ASP | -1 | -0.771 | -0.854 | 77.387 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | C | 222 | LEU | 0 | -0.018 | -0.015 | 76.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | C | 223 | CYS | 0 | -0.037 | -0.010 | 71.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | C | 224 | ILE | 0 | -0.033 | -0.011 | 70.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | C | 225 | PRO | 0 | 0.008 | 0.008 | 67.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | C | 226 | TYR | 0 | -0.015 | -0.025 | 63.166 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | C | 227 | VAL | 0 | -0.032 | -0.022 | 66.391 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | C | 228 | ALA | 0 | 0.010 | -0.002 | 65.675 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | C | 229 | ASP | -1 | -0.878 | -0.923 | 66.708 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | C | 230 | THR | 0 | 0.025 | 0.005 | 62.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | C | 231 | ASN | 0 | 0.016 | 0.006 | 58.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | C | 232 | TYR | 0 | -0.051 | -0.030 | 55.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | C | 233 | VAL | 0 | 0.023 | 0.024 | 60.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | C | 234 | LYS | 1 | 0.846 | 0.898 | 61.391 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | C | 235 | THR | 0 | -0.037 | -0.036 | 59.835 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | C | 236 | ASP | -1 | -0.808 | -0.881 | 62.764 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | C | 237 | SER | 0 | -0.048 | -0.019 | 65.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | C | 238 | SER | 0 | -0.008 | -0.029 | 67.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | C | 239 | ASP | -1 | -0.767 | -0.862 | 67.046 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | C | 240 | LEU | 0 | -0.015 | -0.007 | 65.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | C | 241 | GLY | 0 | -0.021 | 0.002 | 69.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | C | 242 | GLN | 0 | -0.027 | -0.023 | 72.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | C | 243 | LEU | 0 | -0.026 | 0.009 | 75.337 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | C | 244 | LYS | 1 | 0.791 | 0.881 | 77.560 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | C | 245 | VAL | 0 | 0.014 | 0.004 | 81.335 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | C | 246 | TYR | 0 | -0.024 | -0.022 | 83.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | C | 247 | VAL | 0 | -0.023 | 0.008 | 87.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | C | 248 | TRP | 0 | 0.022 | 0.010 | 89.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | C | 249 | THR | 0 | -0.056 | -0.057 | 92.433 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | C | 250 | PRO | 0 | 0.018 | 0.006 | 95.179 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | C | 251 | LEU | 0 | 0.001 | 0.006 | 93.635 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | C | 252 | SER | 0 | -0.025 | -0.005 | 97.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | C | 253 | ILE | 0 | 0.005 | -0.001 | 97.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | C | 254 | PRO | 0 | -0.012 | 0.001 | 101.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | C | 255 | THR | 0 | -0.002 | -0.024 | 104.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | C | 256 | GLY | 0 | -0.014 | 0.008 | 105.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | C | 257 | SER | 0 | -0.047 | -0.012 | 100.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | C | 258 | ALA | 0 | 0.010 | 0.013 | 97.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | C | 259 | ASN | 0 | -0.024 | -0.019 | 98.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | C | 260 | GLN | 0 | -0.053 | -0.034 | 93.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | C | 261 | VAL | 0 | -0.011 | -0.010 | 90.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | C | 262 | ASP | -1 | -0.896 | -0.933 | 86.682 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | C | 263 | VAL | 0 | -0.037 | -0.031 | 84.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | C | 264 | THR | 0 | -0.002 | 0.012 | 80.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | C | 265 | ILE | 0 | -0.009 | -0.002 | 76.790 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | C | 266 | LEU | 0 | 0.025 | 0.014 | 75.710 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | C | 267 | GLY | 0 | 0.017 | 0.001 | 72.816 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | C | 268 | SER | 0 | -0.048 | -0.019 | 68.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | C | 269 | LEU | 0 | -0.042 | -0.020 | 64.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | C | 270 | LEU | 0 | 0.000 | 0.005 | 65.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | C | 271 | GLN | 0 | -0.031 | -0.018 | 58.356 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | C | 272 | LEU | 0 | -0.026 | -0.012 | 59.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | C | 273 | ASP | -1 | -0.775 | -0.851 | 55.028 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | C | 274 | PHE | 0 | 0.013 | -0.004 | 55.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | C | 275 | GLN | 0 | -0.040 | -0.018 | 51.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | C | 276 | ASN | 0 | 0.009 | -0.009 | 51.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | C | 277 | PRO | 0 | 0.032 | 0.011 | 49.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | C | 278 | ARG | 1 | 0.725 | 0.852 | 52.419 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | C | 279 | VAL | 0 | 0.028 | 0.011 | 53.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | C | 280 | PHE | 0 | 0.002 | -0.010 | 55.290 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | C | 281 | ALA | 0 | -0.032 | -0.023 | 57.957 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | C | 282 | GLN | 0 | -0.021 | 0.012 | 56.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | C | 283 | ASP | -1 | -0.811 | -0.871 | 60.184 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | C | 284 | VAL | 0 | 0.003 | -0.009 | 55.883 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | C | 285 | ASN | 0 | -0.008 | -0.012 | 59.212 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | C | 286 | ILE | 0 | -0.017 | 0.007 | 56.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | C | 287 | TYR | 0 | -0.031 | -0.040 | 58.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | C | 288 | ASP | -1 | -0.990 | -0.983 | 59.121 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |