![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 984Y2
Calculation Name: 2O0I-1-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2O0I
Chain ID: 1
UniProt ID: Q02192
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 | 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 | 180 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1655733.228998 |
---|---|
FMO2-HF: Nuclear repulsion | 1587211.704211 |
FMO2-HF: Total energy | -68521.524787 |
FMO2-MP2: Total energy | -68726.674245 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033016/ligand_interaction/ligand_F033016.png)
Ligand Interaction
![ligand interaction](./Kdata/F033016/ligand_interaction/ligand_interaction_F033016.png)
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(1:57:SER)
Summations of interaction energy for
fragment #1(1:57:SER)
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. |
-0.226 | 1.786 | -0.02 | -1.029 | -0.964 | 0 |
Interaction energy analysis for fragmet #1(1:57:SER)
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 | 1 | 59 | ILE | 0 | 0.038 | 0.021 | 3.837 | -0.484 | 1.489 | -0.019 | -1.015 | -0.939 | 0.000 |
4 | 1 | 60 | PRO | 0 | -0.014 | -0.027 | 6.079 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | 1 | 61 | GLY | 0 | 0.020 | 0.016 | 8.613 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | 1 | 62 | SER | 0 | -0.064 | -0.050 | 8.886 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | 1 | 63 | ALA | 0 | 0.044 | 0.037 | 10.633 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | 1 | 64 | ALA | 0 | -0.021 | -0.021 | 10.467 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | 1 | 65 | THR | 0 | -0.038 | -0.001 | 4.709 | 0.021 | 0.060 | -0.001 | -0.014 | -0.025 | 0.000 |
10 | 1 | 66 | LEU | 0 | 0.004 | -0.009 | 4.922 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | 1 | 67 | ASN | 0 | 0.041 | 0.020 | 6.202 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | 1 | 68 | THR | 0 | -0.011 | -0.022 | 5.400 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | 1 | 69 | SER | 0 | -0.050 | -0.031 | 8.273 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | 1 | 70 | ILE | 0 | 0.005 | 0.019 | 11.563 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | 1 | 71 | THR | 0 | 0.024 | -0.012 | 12.654 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | 1 | 72 | LYS | 1 | 0.873 | 0.972 | 13.654 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | 1 | 73 | ASN | 0 | 0.002 | -0.009 | 13.752 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | 1 | 74 | ILE | 0 | -0.029 | -0.004 | 7.527 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | 1 | 75 | GLN | 0 | 0.060 | 0.019 | 9.691 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | 1 | 76 | ASN | 0 | -0.043 | -0.031 | 7.292 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | 1 | 77 | GLY | 0 | 0.010 | 0.017 | 4.970 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | 1 | 78 | ASN | 0 | -0.047 | -0.020 | 5.603 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | 1 | 79 | ALA | 0 | 0.053 | 0.018 | 9.120 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | 1 | 80 | TYR | 0 | -0.062 | -0.036 | 11.599 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | 1 | 81 | ILE | 0 | 0.022 | 0.001 | 15.148 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | 1 | 82 | ASP | -1 | -0.693 | -0.805 | 18.328 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | 1 | 83 | LEU | 0 | -0.002 | -0.025 | 21.802 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | 1 | 84 | TYR | 0 | 0.023 | 0.030 | 24.611 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | 1 | 85 | ASP | -1 | -0.837 | -0.941 | 22.087 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | 1 | 86 | VAL | 0 | -0.063 | -0.024 | 22.032 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | 1 | 87 | LYS | 1 | 0.862 | 0.934 | 24.494 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | 1 | 88 | LEU | 0 | -0.070 | -0.032 | 27.421 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | 1 | 89 | GLY | 0 | 0.005 | -0.004 | 25.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | 1 | 90 | LYS | 1 | 0.868 | 0.944 | 23.157 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | 1 | 91 | ILE | 0 | -0.037 | -0.017 | 18.304 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | 1 | 92 | ASP | -1 | -0.758 | -0.870 | 19.141 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | 1 | 93 | PRO | 0 | 0.003 | -0.015 | 15.983 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | 1 | 94 | LEU | 0 | -0.025 | 0.001 | 14.736 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | 1 | 95 | GLN | 0 | -0.042 | -0.017 | 15.736 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | 1 | 96 | LEU | 0 | -0.056 | -0.026 | 11.501 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | 1 | 97 | ILE | 0 | -0.029 | 0.000 | 9.321 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | 1 | 98 | VAL | 0 | -0.011 | -0.003 | 9.983 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | 1 | 99 | LEU | 0 | -0.019 | -0.007 | 11.181 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | 1 | 100 | GLU | -1 | -0.943 | -0.960 | 13.167 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | 1 | 101 | GLN | 0 | -0.019 | -0.048 | 14.830 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | 1 | 102 | GLY | 0 | 0.021 | 0.017 | 18.619 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | 1 | 103 | PHE | 0 | -0.022 | 0.010 | 16.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | 1 | 104 | THR | 0 | -0.032 | -0.007 | 18.581 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | 1 | 105 | ALA | 0 | 0.043 | 0.014 | 15.527 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | 1 | 106 | LYS | 1 | 0.827 | 0.927 | 17.523 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | 1 | 107 | TYR | 0 | 0.049 | 0.031 | 16.275 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | 1 | 108 | VAL | 0 | -0.050 | -0.034 | 16.919 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | 1 | 109 | PHE | 0 | 0.043 | 0.037 | 16.661 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | 1 | 110 | ARG | 1 | 0.883 | 0.956 | 18.763 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | 1 | 111 | GLN | 0 | 0.039 | 0.005 | 19.841 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | 1 | 112 | GLY | 0 | 0.017 | 0.022 | 22.393 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | 1 | 113 | THR | 0 | -0.037 | -0.039 | 24.882 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | 1 | 114 | LYS | 1 | 0.933 | 0.960 | 25.712 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | 1 | 115 | TYR | 0 | 0.054 | 0.017 | 20.839 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | 1 | 116 | TYR | 0 | 0.012 | 0.010 | 22.287 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | 1 | 117 | GLY | 0 | -0.009 | 0.002 | 21.676 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | 1 | 118 | ASP | -1 | -0.812 | -0.896 | 22.637 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | 1 | 119 | VAL | 0 | 0.046 | 0.017 | 20.345 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | 1 | 120 | SER | 0 | -0.024 | -0.030 | 22.366 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | 1 | 121 | GLN | 0 | -0.006 | -0.024 | 25.669 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | 1 | 122 | LEU | 0 | -0.062 | -0.023 | 20.293 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | 1 | 123 | GLN | 0 | 0.000 | -0.002 | 24.905 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | 1 | 124 | SER | 0 | -0.027 | -0.008 | 26.294 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | 1 | 125 | THR | 0 | 0.036 | 0.046 | 23.701 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | 1 | 126 | GLY | 0 | -0.017 | -0.023 | 22.202 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | 1 | 127 | ARG | 1 | 0.947 | 0.983 | 14.960 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | 1 | 128 | ALA | 0 | -0.021 | -0.011 | 17.643 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | 1 | 129 | SER | 0 | -0.027 | -0.013 | 14.558 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | 1 | 130 | LEU | 0 | -0.003 | 0.011 | 12.684 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | 1 | 131 | THR | 0 | 0.025 | 0.014 | 12.471 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | 1 | 132 | TYR | 0 | -0.006 | -0.029 | 11.050 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | 1 | 133 | ASN | 0 | -0.009 | 0.002 | 13.697 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | 1 | 134 | ILE | 0 | 0.055 | 0.022 | 12.661 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | 1 | 135 | PHE | 0 | -0.056 | -0.036 | 16.435 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | 1 | 136 | GLY | 0 | 0.100 | 0.054 | 19.866 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | 1 | 137 | GLU | -1 | -0.938 | -0.981 | 21.719 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | 1 | 138 | ASP | -1 | -0.910 | -0.953 | 24.702 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | 1 | 139 | GLY | 0 | -0.056 | -0.029 | 24.998 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | 1 | 140 | LEU | 0 | -0.056 | -0.022 | 24.530 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | 1 | 141 | PRO | 0 | -0.040 | -0.030 | 19.869 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | 1 | 142 | HIS | 0 | -0.007 | 0.000 | 15.014 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | 1 | 143 | VAL | 0 | -0.037 | -0.016 | 17.924 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | 1 | 144 | LYS | 1 | 0.846 | 0.932 | 11.780 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | 1 | 145 | THR | 0 | 0.033 | 0.004 | 15.088 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | 1 | 146 | ASP | -1 | -0.875 | -0.929 | 12.977 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | 1 | 147 | GLY | 0 | -0.021 | -0.008 | 16.090 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | 1 | 148 | GLN | 0 | -0.040 | -0.015 | 14.109 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | 1 | 149 | ILE | 0 | -0.004 | -0.013 | 16.576 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | 1 | 150 | ASP | -1 | -0.747 | -0.840 | 12.510 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | 1 | 151 | ILE | 0 | -0.025 | -0.008 | 13.349 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | 1 | 152 | VAL | 0 | 0.021 | 0.010 | 7.534 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | 1 | 153 | SER | 0 | -0.039 | -0.026 | 9.865 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | 1 | 154 | VAL | 0 | -0.001 | -0.002 | 7.731 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | 1 | 155 | ALA | 0 | -0.031 | -0.013 | 9.722 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | 1 | 156 | LEU | 0 | 0.006 | 0.002 | 11.763 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | 1 | 157 | THR | 0 | -0.057 | -0.022 | 14.322 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | 1 | 158 | ILE | 0 | -0.032 | -0.014 | 16.954 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | 1 | 159 | TYR | 0 | 0.032 | 0.004 | 18.693 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | 1 | 160 | ASP | -1 | -0.773 | -0.879 | 22.532 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | 1 | 161 | SER | 0 | -0.023 | -0.037 | 25.257 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | 1 | 162 | THR | 0 | -0.052 | -0.056 | 27.126 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | 1 | 163 | THR | 0 | 0.041 | 0.015 | 30.095 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | 1 | 164 | LEU | 0 | -0.002 | 0.017 | 27.817 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | 1 | 165 | ARG | 1 | 0.806 | 0.869 | 25.087 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | 1 | 166 | ASP | -1 | -0.881 | -0.929 | 31.712 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | 1 | 167 | LYS | 1 | 0.810 | 0.907 | 34.738 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | 1 | 168 | ILE | 0 | -0.029 | -0.027 | 31.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | 1 | 169 | GLU | -1 | -0.803 | -0.907 | 35.039 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | 1 | 170 | GLU | -1 | -0.921 | -0.931 | 37.501 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | 1 | 171 | VAL | 0 | -0.002 | 0.003 | 38.465 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | 1 | 172 | ARG | 1 | 0.784 | 0.876 | 34.476 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | 1 | 173 | THR | 0 | -0.056 | -0.043 | 40.095 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | 1 | 174 | ASN | 0 | -0.073 | -0.047 | 43.080 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | 1 | 175 | ALA | 0 | 0.041 | 0.006 | 42.170 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | 1 | 176 | ASN | 0 | -0.074 | -0.037 | 41.828 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | 1 | 177 | ASP | -1 | -0.803 | -0.870 | 45.660 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | 1 | 178 | PRO | 0 | 0.000 | -0.010 | 48.980 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | 1 | 179 | LYS | 1 | 0.825 | 0.923 | 49.552 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | 1 | 180 | TRP | 0 | -0.008 | -0.013 | 47.408 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | 1 | 181 | THR | 0 | -0.049 | -0.031 | 48.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | 1 | 182 | GLU | -1 | -0.888 | -0.943 | 46.115 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | 1 | 183 | GLU | -1 | -0.887 | -0.933 | 46.236 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | 1 | 184 | SER | 0 | 0.054 | 0.033 | 44.552 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | 1 | 185 | ALA | 0 | -0.016 | -0.007 | 43.547 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | 1 | 186 | THR | 0 | -0.004 | -0.033 | 41.473 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | 1 | 187 | GLU | -1 | -0.963 | -0.964 | 40.185 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | 1 | 188 | VAL | 0 | 0.012 | -0.004 | 38.865 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | 1 | 189 | LEU | 0 | -0.016 | -0.004 | 37.882 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | 1 | 190 | THR | 0 | -0.011 | 0.000 | 35.211 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | 1 | 191 | GLY | 0 | 0.018 | 0.019 | 34.317 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | 1 | 192 | LEU | 0 | -0.013 | -0.010 | 33.090 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | 1 | 193 | ASP | -1 | -0.813 | -0.897 | 32.249 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | 1 | 194 | THR | 0 | -0.065 | -0.030 | 29.149 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | 1 | 195 | ILE | 0 | 0.012 | 0.009 | 28.284 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | 1 | 196 | LYS | 1 | 0.860 | 0.916 | 27.411 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | 1 | 197 | THR | 0 | -0.018 | -0.025 | 25.818 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | 1 | 198 | ASP | -1 | -0.799 | -0.874 | 22.841 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | 1 | 199 | ILE | 0 | -0.022 | -0.016 | 22.757 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | 1 | 200 | ASP | -1 | -0.819 | -0.865 | 23.027 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | 1 | 201 | ASN | 0 | -0.023 | -0.021 | 20.994 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | 1 | 202 | ASN | 0 | -0.065 | -0.038 | 18.286 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | 1 | 203 | PRO | 0 | -0.015 | 0.018 | 14.621 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | 1 | 204 | LYS | 1 | 0.812 | 0.897 | 17.822 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | 1 | 205 | THR | 0 | -0.006 | -0.011 | 18.516 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | 1 | 206 | GLN | 0 | 0.089 | 0.023 | 20.731 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | 1 | 207 | THR | 0 | -0.034 | -0.026 | 23.788 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | 1 | 208 | ASP | -1 | -0.865 | -0.926 | 22.902 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | 1 | 209 | ILE | 0 | -0.008 | 0.009 | 23.823 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | 1 | 210 | ASP | -1 | -0.826 | -0.924 | 26.403 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | 1 | 211 | SER | 0 | -0.087 | -0.047 | 27.444 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | 1 | 212 | LYS | 1 | 0.923 | 0.946 | 25.156 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | 1 | 213 | ILE | 0 | -0.033 | -0.012 | 30.080 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | 1 | 214 | VAL | 0 | -0.053 | -0.024 | 32.699 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | 1 | 215 | GLU | -1 | -0.873 | -0.935 | 29.587 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | 1 | 216 | VAL | 0 | 0.020 | 0.014 | 33.143 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | 1 | 217 | ASN | 0 | -0.007 | -0.010 | 35.686 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | 1 | 218 | GLU | -1 | -0.847 | -0.906 | 37.596 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | 1 | 219 | LEU | 0 | 0.022 | 0.014 | 34.875 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | 1 | 220 | GLU | -1 | -0.808 | -0.899 | 39.168 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | 1 | 221 | LYS | 1 | 0.729 | 0.837 | 41.630 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | 1 | 222 | LEU | 0 | -0.017 | 0.004 | 39.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | 1 | 223 | LEU | 0 | -0.051 | -0.011 | 43.765 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | 1 | 224 | VAL | 0 | 0.046 | 0.024 | 46.112 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | 1 | 225 | LEU | 0 | -0.039 | -0.015 | 49.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | 1 | 226 | LYS | 1 | 0.869 | 0.908 | 52.327 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | 1 | 227 | LEU | 0 | -0.055 | -0.017 | 54.886 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | 1 | 228 | ALA | 0 | 0.043 | 0.011 | 54.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | 1 | 229 | ALA | 0 | 0.088 | 0.049 | 53.899 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | 1 | 230 | ALA | 0 | -0.043 | -0.028 | 55.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | 1 | 231 | LEU | 0 | -0.075 | -0.041 | 59.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | 1 | 232 | GLU | -1 | -0.921 | -0.945 | 55.101 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | 1 | 233 | HIS | 0 | -0.082 | -0.026 | 58.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | 1 | 234 | HIS | 0 | -0.071 | -0.031 | 60.196 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | 1 | 235 | HIS | 0 | 0.011 | 0.007 | 63.715 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | 1 | 236 | HIS | 0 | -0.011 | -0.007 | 65.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |