FMODB ID: 1JQ2Z
Calculation Name: 3EUH-C-Xray312
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3EUH
Chain ID: C
UniProt ID: P22524
Base Structure: X-ray
Registration Date: 2021-09-06
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. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 208 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2409270.901429 |
---|---|
FMO2-HF: Nuclear repulsion | 2325444.39728 |
FMO2-HF: Total energy | -83826.50415 |
FMO2-MP2: Total energy | -84070.467642 |
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:18:ACE )
Summations of interaction energy for
fragment #1(C:18: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. |
1.414 | 2.277 | -0.006 | -0.403 | -0.455 | 0 |
Interaction energy analysis for fragmet #1(C:18: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 | C | 20 | PRO | 0 | 0.037 | 0.033 | 3.842 | 0.927 | 1.790 | -0.006 | -0.403 | -0.455 | 0.000 |
4 | C | 21 | VAL | 0 | 0.058 | 0.010 | 6.954 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 22 | LYS | 1 | 1.011 | 1.007 | 9.013 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 23 | LEU | 0 | 0.030 | 0.032 | 8.465 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 24 | ALA | 0 | 0.018 | 0.001 | 8.002 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 25 | GLN | 0 | -0.047 | -0.015 | 9.998 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 26 | ALA | 0 | 0.007 | 0.000 | 13.370 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 27 | LEU | 0 | -0.025 | -0.038 | 10.620 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 28 | ALA | 0 | -0.040 | 0.004 | 13.573 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 29 | ASN | 0 | -0.002 | 0.016 | 15.244 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 30 | PRO | 0 | 0.003 | -0.018 | 18.459 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 31 | LEU | 0 | -0.008 | 0.000 | 21.430 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 32 | PHE | 0 | 0.004 | 0.010 | 16.440 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 33 | PRO | 0 | 0.043 | 0.031 | 18.952 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 34 | ALA | 0 | 0.032 | 0.009 | 20.971 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 35 | LEU | 0 | 0.028 | 0.024 | 21.830 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 36 | ASP | -1 | -0.784 | -0.861 | 19.063 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 37 | SER | 0 | -0.034 | -0.029 | 21.411 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 38 | ALA | 0 | -0.012 | 0.000 | 24.237 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 39 | LEU | 0 | 0.028 | 0.030 | 21.740 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 40 | ARG | 1 | 0.823 | 0.918 | 17.216 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 41 | SER | 0 | -0.140 | -0.067 | 24.550 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 42 | GLY | 0 | -0.008 | -0.014 | 27.368 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 43 | ARG | 1 | 0.749 | 0.875 | 28.616 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 44 | HIS | 0 | -0.028 | 0.007 | 28.177 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 45 | ILE | 0 | -0.006 | -0.011 | 26.225 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 46 | GLY | 0 | 0.065 | 0.026 | 29.066 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 47 | LEU | 0 | -0.021 | -0.025 | 31.181 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 48 | ASP | -1 | -0.921 | -0.959 | 32.717 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 49 | GLU | -1 | -0.870 | -0.915 | 29.819 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 50 | LEU | 0 | 0.024 | -0.003 | 29.578 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 51 | ASP | -1 | -0.857 | -0.921 | 27.191 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 52 | ASN | 0 | -0.024 | -0.020 | 25.136 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 53 | HIS | 0 | -0.038 | -0.031 | 24.754 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 54 | ALA | 0 | 0.026 | 0.024 | 25.836 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 55 | PHE | 0 | -0.027 | -0.018 | 17.686 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 56 | LEU | 0 | -0.025 | -0.028 | 20.976 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 57 | MET | 0 | -0.051 | -0.024 | 21.196 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 58 | ASP | -1 | -0.977 | -0.965 | 20.157 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 59 | PHE | 0 | -0.032 | -0.029 | 15.187 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 60 | GLN | 0 | 0.010 | 0.013 | 16.837 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 61 | GLU | -1 | -0.884 | -0.949 | 15.012 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 62 | TYR | 0 | 0.018 | -0.006 | 11.048 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 63 | LEU | 0 | -0.002 | -0.014 | 13.285 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 64 | GLU | -1 | -0.923 | -0.959 | 15.589 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 65 | GLU | -1 | -0.932 | -0.966 | 11.023 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 66 | PHE | 0 | -0.077 | -0.039 | 11.299 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 67 | TYR | 0 | -0.007 | -0.073 | 12.976 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 68 | ALA | 0 | 0.052 | 0.046 | 14.529 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 69 | ARG | 1 | 0.897 | 0.961 | 7.355 | 1.289 | 1.289 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 70 | TYR | 0 | -0.034 | -0.012 | 14.029 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 71 | ASN | 0 | -0.058 | -0.016 | 17.280 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 72 | VAL | 0 | -0.015 | -0.022 | 18.884 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 73 | GLU | -1 | -0.882 | -0.919 | 19.425 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 74 | LEU | 0 | 0.013 | 0.019 | 19.030 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 75 | ILE | 0 | -0.001 | 0.001 | 21.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 76 | ARG | 1 | 0.955 | 0.989 | 24.776 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 77 | ALA | 0 | -0.007 | -0.002 | 26.512 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 78 | PRO | 0 | 0.009 | 0.012 | 30.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 79 | GLU | -1 | -0.824 | -0.900 | 32.432 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 80 | GLY | 0 | -0.053 | -0.023 | 30.178 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 81 | PHE | 0 | 0.016 | 0.044 | 29.445 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 82 | PHE | 0 | 0.003 | -0.009 | 23.181 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 83 | TYR | 0 | -0.034 | -0.081 | 25.817 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 84 | LEU | 0 | -0.002 | 0.021 | 21.116 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 85 | ARG | 1 | 0.830 | 0.884 | 24.214 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 86 | PRO | 0 | -0.046 | -0.025 | 23.750 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 87 | ARG | 1 | 0.994 | 0.999 | 20.515 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 88 | SER | 0 | -0.036 | -0.030 | 24.968 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 89 | THR | 0 | -0.022 | -0.023 | 21.377 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 90 | THR | 0 | -0.033 | -0.023 | 21.940 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 91 | LEU | 0 | 0.009 | 0.007 | 17.583 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 92 | ILE | 0 | -0.043 | -0.013 | 19.809 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 93 | PRO | 0 | 0.010 | 0.016 | 23.254 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 94 | ARG | 1 | 1.002 | 0.997 | 27.062 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 95 | SER | 0 | -0.059 | -0.038 | 29.144 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 96 | VAL | 0 | -0.010 | -0.008 | 32.743 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 97 | LEU | 0 | -0.037 | -0.004 | 35.656 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 98 | SER | 0 | -0.003 | -0.019 | 38.307 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 99 | GLU | -1 | -0.809 | -0.936 | 41.912 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 100 | LEU | 0 | -0.004 | 0.007 | 44.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 101 | ASP | -1 | -0.781 | -0.864 | 40.652 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 102 | MET | 0 | 0.042 | 0.030 | 39.271 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 103 | MET | 0 | -0.039 | -0.008 | 42.573 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 104 | VAL | 0 | 0.034 | 0.009 | 43.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 105 | GLY | 0 | 0.016 | -0.015 | 41.511 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 106 | LYS | 1 | 0.813 | 0.862 | 42.293 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 107 | ILE | 0 | 0.013 | 0.042 | 44.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 108 | LEU | 0 | -0.025 | -0.010 | 41.445 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 109 | CYS | 0 | -0.016 | -0.032 | 41.788 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 110 | TYR | 0 | -0.033 | -0.001 | 43.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 111 | LEU | 0 | -0.017 | -0.021 | 46.944 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 112 | TYR | 0 | -0.053 | -0.021 | 40.010 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 113 | LEU | 0 | -0.030 | -0.010 | 43.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 114 | SER | 0 | 0.010 | 0.015 | 46.754 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 115 | PRO | 0 | 0.025 | 0.008 | 50.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 116 | GLU | -1 | -0.953 | -0.978 | 51.966 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 117 | ARG | 1 | 0.868 | 0.925 | 50.729 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 118 | LEU | 0 | -0.009 | 0.012 | 49.124 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 119 | ALA | 0 | 0.017 | 0.021 | 50.868 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 120 | ASN | 0 | -0.057 | -0.036 | 50.094 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 121 | GLU | -1 | -0.952 | -0.958 | 47.586 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 122 | GLY | 0 | -0.020 | -0.009 | 45.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 123 | ILE | 0 | -0.087 | -0.056 | 45.312 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 124 | PHE | 0 | 0.065 | 0.025 | 46.576 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 125 | THR | 0 | 0.001 | -0.018 | 48.623 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 126 | GLN | 0 | -0.029 | -0.040 | 47.508 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 127 | GLN | 0 | -0.066 | -0.023 | 50.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 128 | GLU | -1 | -0.815 | -0.913 | 51.657 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 129 | LEU | 0 | -0.025 | -0.007 | 46.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 130 | TYR | 0 | -0.012 | -0.028 | 50.413 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 131 | ASP | -1 | -0.838 | -0.922 | 52.644 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 132 | GLU | -1 | -0.866 | -0.945 | 51.422 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 133 | LEU | 0 | -0.041 | -0.043 | 49.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 134 | LEU | 0 | -0.050 | -0.046 | 52.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 135 | THR | 0 | -0.037 | 0.002 | 55.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 136 | LEU | 0 | -0.027 | -0.007 | 51.179 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 137 | ALA | 0 | -0.031 | -0.001 | 52.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 138 | ASP | -1 | -0.823 | -0.938 | 54.000 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 139 | GLU | -1 | -0.928 | -0.970 | 56.164 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 140 | ALA | 0 | 0.005 | 0.008 | 57.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 141 | LYS | 1 | 0.924 | 0.954 | 52.302 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 142 | LEU | 0 | 0.000 | 0.005 | 50.819 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 143 | LEU | 0 | 0.014 | -0.003 | 53.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 144 | LYS | 1 | 0.925 | 0.969 | 54.727 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 145 | LEU | 0 | -0.031 | 0.008 | 48.409 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 146 | VAL | 0 | -0.109 | -0.045 | 51.182 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 147 | ASN | 0 | -0.023 | -0.010 | 53.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 148 | ASN | 0 | 0.000 | 0.003 | 55.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 149 | ARG | 1 | 0.914 | 0.951 | 56.699 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 150 | SER | 0 | 0.033 | 0.016 | 59.150 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 151 | THR | 0 | -0.012 | -0.011 | 60.652 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 152 | GLY | 0 | 0.044 | 0.025 | 62.004 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 153 | SER | 0 | -0.006 | -0.007 | 61.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 154 | ASP | -1 | -0.878 | -0.930 | 61.611 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 155 | VAL | 0 | 0.006 | 0.008 | 60.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 156 | ASP | -1 | -0.837 | -0.954 | 57.952 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 157 | ARG | 1 | 0.994 | 1.004 | 56.729 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 158 | GLN | 0 | 0.064 | 0.039 | 56.488 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 159 | LYS | 1 | 0.836 | 0.913 | 53.165 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 160 | LEU | 0 | -0.019 | -0.008 | 51.925 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 161 | GLN | 0 | -0.009 | -0.004 | 51.708 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 162 | GLU | -1 | -0.844 | -0.905 | 51.045 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 163 | LYS | 1 | 0.926 | 0.960 | 47.718 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 164 | VAL | 0 | 0.036 | 0.018 | 47.085 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 165 | ARG | 1 | 0.961 | 0.987 | 46.686 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 166 | SER | 0 | -0.058 | -0.039 | 44.500 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 167 | SER | 0 | -0.044 | -0.027 | 42.775 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 168 | LEU | 0 | 0.026 | 0.040 | 41.771 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 169 | ASN | 0 | 0.007 | -0.001 | 41.242 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 170 | ARG | 1 | 0.860 | 0.913 | 37.512 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 171 | LEU | 0 | 0.037 | 0.009 | 37.073 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 172 | ARG | 1 | 0.904 | 0.978 | 36.971 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 173 | ARG | 1 | 0.902 | 0.958 | 34.387 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 174 | LEU | 0 | 0.020 | 0.000 | 32.685 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 175 | GLY | 0 | 0.005 | 0.005 | 32.747 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 176 | MET | 0 | -0.076 | -0.006 | 33.976 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 177 | VAL | 0 | 0.006 | 0.003 | 36.864 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 178 | TRP | 0 | 0.020 | 0.017 | 33.899 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 179 | PHE | 0 | -0.012 | -0.033 | 39.676 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 180 | MET | 0 | -0.014 | -0.015 | 42.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 181 | GLY | 0 | 0.021 | 0.021 | 44.671 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 182 | HIS | 0 | -0.018 | -0.011 | 44.978 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 183 | ASP | -1 | -0.836 | -0.912 | 46.658 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 184 | SER | 0 | -0.032 | -0.016 | 45.784 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 185 | SER | 0 | -0.086 | -0.034 | 46.786 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 186 | LYS | 1 | 0.983 | 0.991 | 48.233 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 187 | PHE | 0 | 0.006 | -0.015 | 43.288 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 188 | ARG | 1 | 1.006 | 1.018 | 40.535 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 189 | ILE | 0 | -0.036 | -0.005 | 41.021 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 190 | THR | 0 | 0.047 | 0.040 | 34.965 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 191 | GLU | -1 | -0.726 | -0.875 | 33.681 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 192 | SER | 0 | 0.010 | -0.030 | 32.682 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | C | 193 | VAL | 0 | 0.014 | 0.015 | 34.746 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | C | 194 | PHE | 0 | 0.032 | -0.009 | 36.450 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | C | 195 | ARG | 1 | 0.844 | 0.921 | 31.477 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | C | 196 | PHE | 0 | -0.037 | 0.001 | 36.191 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | C | 197 | GLY | 0 | 0.018 | 0.018 | 39.384 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | C | 198 | ALA | 0 | 0.016 | 0.003 | 36.553 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | C | 199 | ASP | -1 | -0.940 | -0.961 | 38.438 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | C | 200 | VAL | 0 | -0.012 | -0.023 | 41.091 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | C | 201 | ARG | 1 | 0.783 | 0.894 | 37.188 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | C | 202 | ALA | 0 | -0.031 | -0.014 | 38.560 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | C | 203 | GLY | 0 | 0.022 | 0.001 | 40.585 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | C | 204 | ASP | -1 | -0.891 | -0.942 | 41.555 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | C | 205 | ASP | -1 | -0.878 | -0.922 | 44.875 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | C | 206 | PRO | 0 | 0.085 | 0.022 | 44.784 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | C | 207 | ARG | 1 | 0.926 | 0.954 | 43.827 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | C | 208 | GLU | -1 | -0.925 | -0.942 | 42.788 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | C | 209 | ALA | 0 | 0.020 | 0.001 | 39.989 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | C | 210 | GLN | 0 | 0.018 | 0.005 | 38.813 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | C | 211 | ARG | 1 | 0.893 | 0.953 | 38.704 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | C | 212 | ARG | 1 | 0.847 | 0.907 | 31.607 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | C | 213 | LEU | 0 | 0.001 | -0.009 | 34.732 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | C | 214 | ILE | 0 | -0.050 | -0.021 | 33.974 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | C | 215 | ARG | 1 | 0.878 | 0.945 | 32.175 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | C | 216 | ASP | -1 | -0.822 | -0.903 | 30.101 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | C | 217 | GLY | 0 | -0.024 | -0.005 | 29.240 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | C | 218 | GLU | -1 | -0.817 | -0.844 | 30.262 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | C | 219 | ALA | 0 | -0.021 | -0.016 | 32.252 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | C | 220 | MET | 0 | 0.012 | 0.008 | 34.742 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | C | 221 | PRO | 0 | -0.019 | 0.005 | 36.892 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | C | 222 | ILE | 0 | -0.013 | -0.005 | 40.625 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | C | 223 | GLU | -1 | -0.920 | -0.951 | 42.968 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | C | 224 | ASN | 0 | -0.044 | -0.056 | 45.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | C | 225 | NME | 0 | -0.009 | 0.026 | 48.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |