FMODB ID: Z6QJN
Calculation Name: 3Q91-C-Xray372
Preferred Name: Uridine diphosphate glucose pyrophosphatase
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 3Q91
Chain ID: C
ChEMBL ID: CHEMBL4105943
UniProt ID: O95848
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 | OptHSide |
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 | 148 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1315482.322958 |
---|---|
FMO2-HF: Nuclear repulsion | 1258747.206421 |
FMO2-HF: Total energy | -56735.116537 |
FMO2-MP2: Total energy | -56901.159174 |
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:40:HIS)
Summations of interaction energy for
fragment #1(C:40:HIS)
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. |
-0.32 | 6.45 | 1.848 | -2.896 | -5.723 | 0.009 |
Interaction energy analysis for fragmet #1(C:40:HIS)
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 | 42 | SER | 0 | -0.001 | 0.015 | 3.829 | 0.115 | 2.147 | -0.012 | -1.021 | -1.000 | 0.005 |
4 | C | 43 | VAL | 0 | -0.022 | -0.019 | 5.901 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 44 | THR | 0 | 0.012 | 0.008 | 9.568 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 45 | VAL | 0 | -0.005 | -0.010 | 12.517 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 46 | LEU | 0 | -0.013 | 0.009 | 15.987 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 47 | LEU | 0 | 0.035 | 0.015 | 19.021 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 48 | PHE | 0 | 0.000 | -0.002 | 22.180 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 49 | ASN | 0 | 0.022 | -0.019 | 25.837 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 50 | SER | 0 | 0.022 | -0.032 | 28.372 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 51 | SER | 0 | -0.062 | -0.027 | 31.615 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 52 | ARG | 1 | 0.798 | 0.878 | 30.368 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 53 | ARG | 1 | 0.956 | 0.990 | 31.853 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 54 | SER | 0 | -0.027 | -0.017 | 28.425 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 55 | LEU | 0 | 0.010 | 0.016 | 24.080 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 56 | VAL | 0 | -0.050 | -0.028 | 21.941 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 57 | LEU | 0 | -0.050 | -0.033 | 20.089 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 58 | VAL | 0 | 0.068 | 0.035 | 16.883 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 59 | LYS | 1 | 0.941 | 0.997 | 19.295 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 60 | GLN | 0 | 0.080 | 0.028 | 14.413 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 61 | PHE | 0 | -0.008 | 0.005 | 19.108 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 62 | ARG | 1 | 0.859 | 0.922 | 12.766 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 63 | PRO | 0 | 0.037 | 0.003 | 16.169 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 64 | ALA | 0 | -0.011 | -0.004 | 16.356 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 65 | VAL | 0 | 0.043 | 0.015 | 18.295 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 66 | TYR | 0 | 0.009 | -0.003 | 20.630 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 67 | ALA | 0 | -0.047 | -0.016 | 21.609 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 68 | GLY | 0 | 0.051 | 0.029 | 22.608 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 69 | GLU | -1 | -0.790 | -0.881 | 24.301 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 70 | VAL | 0 | -0.049 | 0.010 | 26.668 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 71 | GLU | -1 | -1.014 | -0.994 | 24.699 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 72 | ARG | 1 | 0.704 | 0.812 | 24.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 97 | ALA | 0 | -0.004 | -0.014 | 26.167 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 98 | GLY | 0 | 0.045 | 0.020 | 23.579 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 99 | VAL | 0 | -0.059 | -0.035 | 21.564 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 100 | THR | 0 | 0.019 | 0.011 | 17.774 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 101 | VAL | 0 | -0.012 | -0.013 | 19.299 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 102 | GLU | -1 | -0.882 | -0.952 | 14.540 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 103 | LEU | 0 | -0.025 | -0.017 | 15.050 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 104 | CYS | 0 | -0.041 | -0.006 | 14.503 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 105 | ALA | 0 | -0.033 | -0.026 | 10.155 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 106 | GLY | 0 | 0.067 | 0.047 | 8.273 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 107 | LEU | 0 | -0.038 | -0.028 | 2.521 | -2.901 | -0.895 | 0.592 | -0.731 | -1.868 | 0.005 |
45 | C | 108 | VAL | 0 | -0.008 | -0.004 | 4.238 | -0.720 | -0.486 | -0.001 | -0.031 | -0.202 | 0.000 |
46 | C | 109 | ASP | -1 | -0.904 | -0.952 | 2.439 | 2.946 | 4.558 | 1.243 | -0.996 | -1.860 | -0.001 |
47 | C | 110 | GLN | 0 | -0.038 | -0.027 | 3.476 | -1.827 | -1.795 | 0.008 | 0.114 | -0.153 | 0.000 |
48 | C | 111 | PRO | 0 | -0.034 | -0.016 | 6.537 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 112 | GLY | 0 | -0.041 | -0.022 | 8.755 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 113 | LEU | 0 | 0.020 | 0.017 | 10.163 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 114 | SER | 0 | -0.046 | -0.042 | 10.899 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 115 | LEU | 0 | 0.033 | 0.004 | 8.665 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 116 | GLU | -1 | -0.825 | -0.907 | 11.454 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 117 | GLU | -1 | -0.879 | -0.943 | 13.598 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 118 | VAL | 0 | -0.029 | -0.016 | 8.413 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 119 | ALA | 0 | -0.011 | -0.001 | 11.803 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 120 | CYS | 0 | -0.025 | -0.011 | 13.742 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 121 | LYS | 1 | 0.803 | 0.915 | 10.074 | -0.709 | -0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 122 | GLU | -1 | -0.768 | -0.874 | 10.294 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 123 | ALA | 0 | -0.009 | -0.021 | 14.211 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 124 | TRP | 0 | -0.054 | -0.021 | 17.384 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 125 | GLU | -1 | -0.901 | -0.967 | 13.783 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 126 | GLU | -1 | -0.782 | -0.884 | 14.169 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 127 | CYS | 0 | -0.069 | -0.043 | 17.392 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 128 | GLY | 0 | 0.006 | 0.021 | 20.298 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 129 | TYR | 0 | -0.056 | -0.070 | 21.271 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 130 | HIS | 0 | 0.000 | 0.013 | 21.246 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 131 | LEU | 0 | -0.012 | -0.018 | 18.718 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 132 | ALA | 0 | -0.005 | -0.002 | 21.714 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 133 | PRO | 0 | 0.067 | 0.019 | 18.374 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 134 | SER | 0 | -0.057 | -0.029 | 19.941 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 135 | ASP | -1 | -0.865 | -0.936 | 22.663 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 136 | LEU | 0 | -0.098 | -0.024 | 16.662 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 137 | ARG | 1 | 0.981 | 0.998 | 20.631 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 138 | ARG | 1 | 0.943 | 0.968 | 15.865 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 139 | VAL | 0 | -0.050 | -0.027 | 18.080 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 140 | ALA | 0 | 0.008 | -0.009 | 17.361 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 141 | THR | 0 | -0.079 | -0.037 | 12.000 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 142 | TYR | 0 | -0.052 | -0.044 | 12.147 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 143 | TRP | 0 | 0.014 | 0.004 | 5.931 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 144 | SER | 0 | -0.007 | -0.004 | 8.563 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 145 | GLY | 0 | 0.064 | 0.025 | 7.780 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 146 | VAL | 0 | -0.042 | -0.030 | 9.155 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 147 | GLY | 0 | 0.059 | 0.042 | 8.727 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 148 | LEU | 0 | -0.060 | -0.054 | 6.277 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 149 | THR | 0 | 0.018 | 0.004 | 4.850 | -0.040 | 0.028 | -0.001 | 0.000 | -0.066 | 0.000 |
87 | C | 150 | GLY | 0 | -0.078 | 0.002 | 6.408 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 151 | SER | 0 | 0.003 | -0.003 | 3.208 | -0.187 | 0.480 | 0.020 | -0.223 | -0.464 | 0.000 |
89 | C | 152 | ARG | 1 | 0.969 | 1.005 | 4.843 | 1.095 | 1.214 | -0.001 | -0.008 | -0.110 | 0.000 |
90 | C | 153 | GLN | 0 | 0.018 | 0.015 | 6.639 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 154 | THR | 0 | -0.023 | -0.007 | 9.226 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 155 | MET | 0 | 0.031 | 0.043 | 12.052 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 156 | PHE | 0 | 0.011 | -0.008 | 12.749 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 157 | TYR | 0 | 0.034 | -0.003 | 17.137 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 158 | THR | 0 | -0.004 | -0.003 | 20.586 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 159 | GLU | -1 | -0.868 | -0.896 | 22.958 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 160 | VAL | 0 | 0.011 | 0.008 | 24.037 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 161 | THR | 0 | 0.002 | -0.007 | 27.191 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 162 | ASP | -1 | -0.760 | -0.865 | 29.087 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 163 | ALA | 0 | -0.050 | -0.010 | 30.726 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 164 | GLN | 0 | -0.006 | -0.005 | 25.319 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 165 | ARG | 1 | 0.919 | 0.976 | 26.101 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 166 | SER | 0 | -0.018 | 0.003 | 25.686 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 176 | GLY | 0 | 0.005 | 0.001 | 17.651 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 177 | GLU | -1 | -0.992 | -0.998 | 13.246 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 178 | LEU | 0 | -0.040 | -0.023 | 17.720 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 179 | ILE | 0 | 0.004 | 0.008 | 15.421 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 180 | GLU | -1 | -0.976 | -0.971 | 19.586 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 181 | VAL | 0 | 0.015 | 0.004 | 21.750 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 182 | VAL | 0 | -0.026 | -0.024 | 22.845 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 183 | HIS | 0 | -0.028 | 0.013 | 24.232 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 184 | LEU | 0 | 0.014 | 0.018 | 25.869 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 185 | PRO | 0 | 0.019 | 0.003 | 27.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 186 | LEU | 0 | 0.022 | -0.001 | 29.227 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 187 | GLU | -1 | -0.973 | -0.976 | 31.692 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 188 | GLY | 0 | 0.011 | 0.007 | 33.291 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 189 | ALA | 0 | -0.007 | 0.000 | 28.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 190 | GLN | 0 | -0.022 | -0.031 | 28.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 191 | ALA | 0 | 0.022 | 0.007 | 30.360 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 192 | PHE | 0 | 0.037 | 0.019 | 23.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 193 | ALA | 0 | -0.004 | 0.002 | 26.034 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 194 | ASP | -1 | -0.885 | -0.933 | 26.672 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 195 | ASP | -1 | -0.866 | -0.948 | 29.424 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 196 | PRO | 0 | -0.097 | -0.027 | 27.560 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 197 | ASP | -1 | -0.899 | -0.938 | 27.918 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 198 | ILE | 0 | -0.083 | -0.036 | 25.177 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 199 | PRO | 0 | -0.006 | -0.013 | 22.266 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 200 | LYS | 1 | 0.819 | 0.898 | 20.625 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 201 | THR | 0 | 0.021 | 0.020 | 14.895 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 202 | LEU | 0 | 0.025 | 0.002 | 17.014 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 203 | GLY | 0 | 0.042 | 0.031 | 16.141 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 204 | VAL | 0 | 0.034 | 0.036 | 17.083 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 205 | ILE | 0 | 0.019 | 0.013 | 19.808 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 206 | PHE | 0 | -0.023 | -0.020 | 18.520 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 207 | GLY | 0 | 0.033 | 0.005 | 20.176 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 208 | VAL | 0 | -0.009 | -0.008 | 21.328 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 209 | SER | 0 | 0.013 | 0.005 | 24.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 210 | TRP | 0 | -0.044 | -0.027 | 22.978 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 211 | PHE | 0 | 0.029 | 0.001 | 24.874 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 212 | LEU | 0 | -0.014 | -0.013 | 26.326 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 213 | SER | 0 | -0.005 | -0.013 | 28.586 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 214 | GLN | 0 | -0.088 | -0.022 | 26.524 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 215 | VAL | 0 | -0.031 | -0.021 | 26.253 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 216 | ALA | 0 | -0.011 | -0.002 | 29.530 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 217 | PRO | 0 | -0.022 | -0.010 | 32.094 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 218 | ASN | 0 | -0.063 | -0.029 | 31.835 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 219 | LEU | 0 | -0.058 | -0.011 | 31.669 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 220 | ASP | -1 | -0.970 | -0.968 | 35.507 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |