FMODB ID: 3JQNL
Calculation Name: 5CDD-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5CDD
Chain ID: C
UniProt ID: D1FK67
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 200 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2176216.598405 |
---|---|
FMO2-HF: Nuclear repulsion | 2098234.99076 |
FMO2-HF: Total energy | -77981.607645 |
FMO2-MP2: Total energy | -78210.811722 |
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:59:ASP)
Summations of interaction energy for
fragment #1(C:59:ASP)
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. |
-63.576 | -54.194 | 0.643 | -4.728 | -5.298 | 0.033 |
Interaction energy analysis for fragmet #1(C:59:ASP)
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 | 61 | HIS | 0 | 0.015 | 0.011 | 2.769 | -21.478 | -14.983 | 0.218 | -3.392 | -3.321 | 0.033 |
4 | C | 62 | SER | 0 | -0.033 | -0.029 | 2.526 | -11.487 | -9.021 | 0.425 | -1.204 | -1.687 | 0.000 |
5 | C | 63 | ILE | 0 | -0.002 | -0.004 | 4.137 | -6.616 | -6.195 | 0.000 | -0.132 | -0.290 | 0.000 |
6 | C | 64 | ILE | 0 | 0.040 | 0.008 | 6.390 | -4.451 | -4.451 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 65 | GLN | 0 | 0.017 | 0.001 | 7.230 | -3.731 | -3.731 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 66 | PHE | 0 | -0.053 | -0.034 | 8.331 | -2.413 | -2.413 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 67 | LEU | 0 | 0.001 | -0.005 | 10.216 | -2.310 | -2.310 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 68 | GLN | 0 | -0.030 | -0.002 | 11.730 | -2.304 | -2.304 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 69 | ARG | 1 | 0.893 | 0.964 | 10.801 | -22.066 | -22.066 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 70 | PRO | 0 | 0.028 | 0.027 | 15.169 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 71 | VAL | 0 | -0.041 | -0.014 | 17.950 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 72 | LEU | 0 | 0.000 | -0.008 | 20.581 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 73 | ILE | 0 | -0.064 | -0.030 | 21.743 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 74 | ASP | -1 | -0.830 | -0.927 | 25.201 | 9.611 | 9.611 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 75 | ASN | 0 | -0.004 | -0.004 | 28.895 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 76 | ILE | 0 | -0.083 | -0.037 | 31.704 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 77 | GLU | -1 | -0.787 | -0.908 | 34.995 | 7.607 | 7.607 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 78 | ILE | 0 | -0.052 | -0.024 | 38.305 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 79 | ILE | 0 | 0.035 | -0.004 | 41.060 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 80 | ALA | 0 | 0.019 | -0.005 | 44.589 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 81 | GLY | 0 | 0.002 | 0.027 | 47.316 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 82 | THR | 0 | -0.035 | -0.042 | 48.034 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 83 | THR | 0 | -0.030 | 0.004 | 49.209 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 84 | ALA | 0 | 0.054 | 0.043 | 45.978 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 85 | ASP | -1 | -0.907 | -0.969 | 45.032 | 6.725 | 6.725 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 86 | ALA | 0 | -0.042 | -0.042 | 42.554 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 87 | ALA | 0 | 0.035 | 0.004 | 42.617 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 88 | LYS | 1 | 0.914 | 0.984 | 45.167 | -6.648 | -6.648 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 89 | PRO | 0 | -0.037 | -0.002 | 44.748 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 90 | LEU | 0 | -0.037 | -0.021 | 42.014 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 91 | SER | 0 | 0.012 | -0.001 | 45.860 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 92 | ARG | 1 | 0.899 | 0.946 | 48.550 | -5.762 | -5.762 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 93 | TYR | 0 | -0.027 | -0.035 | 50.803 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 94 | VAL | 0 | 0.062 | 0.027 | 46.883 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 95 | LEU | 0 | -0.021 | -0.008 | 50.282 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 96 | ASP | -1 | -0.827 | -0.897 | 51.631 | 6.089 | 6.089 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 97 | GLN | 0 | 0.063 | 0.019 | 46.656 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 98 | GLN | 0 | -0.058 | -0.008 | 47.436 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 99 | ASN | 0 | -0.123 | -0.064 | 49.459 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 100 | SER | 0 | 0.007 | 0.002 | 43.956 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 101 | GLN | 0 | -0.016 | 0.011 | 42.523 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 102 | LYS | 1 | 0.929 | 0.961 | 42.629 | -6.840 | -6.840 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 103 | TYR | 0 | -0.002 | -0.001 | 36.574 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 104 | VAL | 0 | 0.013 | 0.013 | 37.125 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 105 | ARG | 1 | 0.858 | 0.920 | 32.883 | -8.996 | -8.996 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 106 | SER | 0 | -0.007 | 0.004 | 33.076 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 107 | TRP | 0 | 0.020 | 0.003 | 27.667 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 108 | THR | 0 | 0.031 | 0.036 | 27.123 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 109 | LEU | 0 | -0.040 | 0.013 | 23.629 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 110 | PRO | 0 | 0.064 | 0.006 | 20.163 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 111 | SER | 0 | -0.005 | -0.057 | 21.050 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 112 | THR | 0 | -0.057 | -0.049 | 21.811 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 113 | VAL | 0 | 0.008 | 0.004 | 18.588 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 114 | LEU | 0 | -0.058 | -0.028 | 15.846 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 115 | LYS | 1 | 0.979 | 0.987 | 17.667 | -12.122 | -12.122 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 116 | ALA | 0 | 0.028 | 0.042 | 20.051 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 117 | GLY | 0 | -0.029 | -0.035 | 17.679 | 0.803 | 0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 118 | GLY | 0 | -0.011 | -0.001 | 15.870 | 0.743 | 0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 119 | LYS | 1 | 0.796 | 0.891 | 13.288 | -16.809 | -16.809 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 120 | ALA | 0 | 0.075 | 0.048 | 12.889 | 1.577 | 1.577 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 121 | GLN | 0 | 0.023 | 0.002 | 13.447 | 1.090 | 1.090 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 122 | LYS | 1 | 0.867 | 0.949 | 7.480 | -25.082 | -25.082 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 123 | LEU | 0 | -0.012 | -0.005 | 8.575 | 2.819 | 2.819 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 124 | ALA | 0 | 0.057 | 0.028 | 10.464 | -1.030 | -1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 125 | ASN | 0 | -0.028 | -0.022 | 9.805 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 126 | PHE | 0 | 0.022 | 0.023 | 5.426 | 0.900 | 0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 127 | LYS | 1 | 0.836 | 0.921 | 11.210 | -17.698 | -17.698 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 128 | TYR | 0 | 0.000 | -0.003 | 13.757 | -1.363 | -1.363 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 129 | LEU | 0 | 0.026 | 0.010 | 13.428 | 2.137 | 2.137 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 130 | ARG | 1 | 0.920 | 0.979 | 14.954 | -17.673 | -17.673 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 131 | CYS | 0 | -0.086 | -0.036 | 15.508 | 1.139 | 1.139 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 132 | ASP | -1 | -0.739 | -0.861 | 17.667 | 14.563 | 14.563 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 133 | VAL | 0 | -0.016 | -0.025 | 19.368 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 134 | GLN | 0 | 0.019 | 0.044 | 19.878 | -1.325 | -1.325 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 135 | VAL | 0 | 0.021 | -0.002 | 22.116 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 136 | LYS | 1 | 0.955 | 0.983 | 25.049 | -11.609 | -11.609 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 137 | LEU | 0 | -0.023 | 0.004 | 26.698 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 138 | VAL | 0 | -0.006 | -0.011 | 28.158 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 139 | LEU | 0 | -0.028 | 0.013 | 30.926 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 140 | ASN | 0 | -0.025 | -0.017 | 34.693 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 141 | ALA | 0 | 0.032 | 0.033 | 36.767 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 142 | ASN | 0 | -0.014 | 0.010 | 40.443 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 143 | PRO | 0 | 0.047 | -0.009 | 43.753 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 144 | PHE | 0 | -0.048 | -0.019 | 46.269 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 145 | VAL | 0 | -0.023 | -0.005 | 44.607 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 146 | ALA | 0 | 0.015 | 0.022 | 45.087 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 147 | GLY | 0 | -0.003 | -0.024 | 44.573 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 148 | ARG | 1 | 0.838 | 0.919 | 41.314 | -7.265 | -7.265 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 149 | MET | 0 | -0.063 | -0.029 | 38.264 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 150 | TYR | 0 | -0.003 | -0.020 | 37.801 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 151 | LEU | 0 | -0.015 | 0.002 | 30.029 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 152 | ALA | 0 | 0.049 | 0.027 | 33.747 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 153 | TYR | 0 | 0.014 | -0.007 | 30.085 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 154 | SER | 0 | -0.039 | -0.041 | 32.188 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 155 | PRO | 0 | 0.016 | -0.011 | 29.970 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 156 | TYR | 0 | 0.016 | 0.002 | 27.107 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 157 | ASP | -1 | -0.760 | -0.848 | 32.159 | 8.431 | 8.431 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 158 | ASP | -1 | -0.862 | -0.936 | 32.575 | 9.679 | 9.679 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 159 | LYS | 1 | 0.826 | 0.922 | 29.166 | -10.672 | -10.672 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 160 | VAL | 0 | -0.018 | -0.001 | 34.839 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 161 | ASP | -1 | -0.913 | -0.966 | 37.907 | 7.212 | 7.212 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 162 | THR | 0 | 0.067 | 0.031 | 41.558 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 163 | ALA | 0 | -0.005 | -0.005 | 42.842 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 164 | ARG | 1 | 0.856 | 0.926 | 40.490 | -7.692 | -7.692 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 165 | SER | 0 | 0.024 | 0.027 | 38.606 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 166 | VAL | 0 | 0.004 | -0.011 | 37.010 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 167 | LEU | 0 | -0.055 | -0.038 | 38.391 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 168 | GLN | 0 | -0.032 | -0.023 | 41.765 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 169 | THR | 0 | 0.043 | 0.036 | 43.023 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 170 | SER | 0 | 0.004 | -0.004 | 45.777 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 171 | ARG | 1 | 0.974 | 0.987 | 45.611 | -6.379 | -6.379 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 172 | ALA | 0 | -0.030 | -0.029 | 45.106 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 173 | GLY | 0 | 0.035 | 0.023 | 44.609 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 174 | VAL | 0 | 0.019 | 0.012 | 40.148 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 175 | THR | 0 | -0.082 | -0.036 | 40.128 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 176 | GLY | 0 | -0.018 | 0.000 | 41.214 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 177 | TYR | 0 | -0.050 | -0.020 | 36.070 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 178 | PRO | 0 | -0.016 | -0.004 | 32.943 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 179 | GLY | 0 | 0.054 | 0.006 | 33.504 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 180 | VAL | 0 | -0.039 | 0.003 | 32.005 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 181 | GLU | -1 | -0.908 | -0.963 | 34.988 | 7.587 | 7.587 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 182 | LEU | 0 | 0.003 | 0.003 | 34.849 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 183 | ASP | -1 | -0.822 | -0.902 | 37.698 | 7.009 | 7.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 184 | PHE | 0 | 0.019 | -0.036 | 38.753 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 185 | GLN | 0 | -0.002 | -0.008 | 40.944 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 186 | LEU | 0 | -0.114 | -0.044 | 41.040 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 187 | ASP | -1 | -0.845 | -0.909 | 35.681 | 8.420 | 8.420 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 188 | ASN | 0 | 0.042 | 0.011 | 34.396 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 189 | SER | 0 | -0.064 | -0.054 | 30.132 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 190 | VAL | 0 | 0.006 | 0.030 | 31.169 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 191 | GLU | -1 | -0.935 | -0.982 | 24.692 | 12.277 | 12.277 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 192 | MET | 0 | -0.016 | -0.003 | 26.839 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 193 | THR | 0 | -0.012 | -0.031 | 23.121 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 194 | ILE | 0 | -0.049 | -0.022 | 24.375 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 195 | PRO | 0 | -0.003 | -0.008 | 23.546 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 196 | TYR | 0 | -0.039 | -0.029 | 20.503 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 197 | ALA | 0 | -0.015 | -0.002 | 22.826 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 198 | SER | 0 | 0.007 | 0.003 | 23.683 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 199 | PHE | 0 | -0.027 | -0.013 | 25.625 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 200 | GLN | 0 | -0.007 | 0.000 | 23.771 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 201 | GLU | -1 | -0.890 | -0.955 | 20.636 | 14.095 | 14.095 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 202 | ALA | 0 | -0.109 | -0.076 | 17.499 | 0.974 | 0.974 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 203 | TYR | 0 | 0.035 | 0.030 | 18.243 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 204 | ASP | -1 | -0.786 | -0.903 | 17.904 | 16.775 | 16.775 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 205 | LEU | 0 | -0.018 | -0.023 | 13.291 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 206 | VAL | 0 | -0.100 | -0.051 | 16.617 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 207 | THR | 0 | -0.038 | -0.030 | 18.729 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 208 | GLY | 0 | 0.024 | 0.028 | 21.165 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 209 | THR | 0 | -0.025 | -0.012 | 22.484 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 210 | GLU | -1 | -0.887 | -0.965 | 22.877 | 13.352 | 13.352 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 211 | ASP | -1 | -0.776 | -0.838 | 24.469 | 12.943 | 12.943 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 212 | PHE | 0 | 0.014 | 0.000 | 21.770 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 213 | VAL | 0 | -0.040 | -0.007 | 25.912 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 214 | GLN | 0 | -0.002 | 0.023 | 28.187 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 215 | LEU | 0 | -0.024 | -0.007 | 27.732 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 216 | TYR | 0 | 0.004 | -0.010 | 30.914 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 217 | LEU | 0 | 0.050 | 0.029 | 34.128 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 218 | PHE | 0 | 0.010 | -0.011 | 35.794 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 219 | PRO | 0 | 0.049 | 0.032 | 39.510 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 220 | ILE | 0 | 0.018 | 0.020 | 41.355 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 221 | THR | 0 | -0.019 | -0.016 | 44.216 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 222 | PRO | 0 | -0.049 | -0.013 | 45.732 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 223 | VAL | 0 | 0.039 | 0.006 | 43.947 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 224 | LEU | 0 | -0.028 | -0.004 | 46.681 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 225 | GLY | 0 | 0.071 | 0.033 | 48.741 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 226 | PRO | 0 | -0.057 | -0.015 | 50.249 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 227 | LYS | 1 | 0.951 | 0.959 | 53.421 | -5.310 | -5.310 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 228 | SER | 0 | -0.041 | -0.049 | 54.508 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 229 | GLU | -1 | -0.889 | -0.947 | 55.023 | 5.562 | 5.562 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 230 | SER | 0 | -0.030 | 0.005 | 55.400 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 231 | GLU | -1 | -0.985 | -0.988 | 51.746 | 5.850 | 5.850 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 232 | SER | 0 | 0.021 | 0.029 | 47.770 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 233 | SER | 0 | -0.017 | 0.003 | 47.213 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | C | 234 | LYS | 1 | 0.917 | 0.955 | 39.342 | -7.615 | -7.615 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | C | 235 | VAL | 0 | -0.031 | -0.029 | 38.817 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | C | 236 | ASP | -1 | -0.851 | -0.907 | 35.548 | 8.662 | 8.662 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | C | 237 | ILE | 0 | -0.061 | -0.039 | 32.131 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | C | 238 | SER | 0 | -0.024 | 0.001 | 28.731 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | C | 239 | VAL | 0 | 0.004 | 0.006 | 26.851 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | C | 240 | TYR | 0 | -0.003 | -0.001 | 23.103 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | C | 241 | MET | 0 | 0.015 | 0.004 | 22.028 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | C | 242 | TRP | 0 | -0.056 | -0.024 | 16.839 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | C | 243 | LEU | 0 | 0.023 | 0.015 | 14.952 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | C | 244 | SER | 0 | 0.066 | 0.024 | 15.612 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | C | 245 | ASN | 0 | -0.019 | -0.013 | 15.612 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | C | 246 | ILE | 0 | -0.049 | -0.010 | 11.452 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | C | 247 | SER | 0 | -0.016 | 0.004 | 11.639 | 2.192 | 2.192 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | C | 248 | LEU | 0 | -0.001 | -0.007 | 7.879 | -1.793 | -1.793 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | C | 249 | VAL | 0 | -0.086 | -0.061 | 8.885 | 3.146 | 3.146 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | C | 250 | ILE | 0 | 0.071 | 0.055 | 9.952 | -1.397 | -1.397 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | C | 251 | PRO | 0 | 0.023 | 0.027 | 9.128 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | C | 252 | THR | 0 | 0.008 | -0.014 | 11.250 | -1.942 | -1.942 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | C | 253 | TYR | 0 | 0.021 | 0.013 | 13.319 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | C | 254 | ARG | 1 | 0.896 | 0.957 | 15.531 | -14.989 | -14.989 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | C | 255 | MET | 0 | -0.008 | -0.025 | 14.405 | 1.127 | 1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | C | 256 | ASN | 0 | 0.044 | 0.026 | 17.205 | -1.029 | -1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | C | 257 | PRO | 0 | -0.099 | -0.017 | 19.669 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | C | 258 | ASP | -1 | -0.879 | -0.945 | 20.669 | 12.792 | 12.792 | 0.000 | 0.000 | 0.000 | 0.000 |