![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7G56K
Calculation Name: 1J6R-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1J6R
Chain ID: A
UniProt ID: Q9WYA6
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 197 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2186036.70413 |
---|---|
FMO2-HF: Nuclear repulsion | 2108782.180503 |
FMO2-HF: Total energy | -77254.523627 |
FMO2-MP2: Total energy | -77482.844527 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020479/ligand_interaction/ligand_F020479.png)
Ligand Interaction
![ligand interaction](./Kdata/F020479/ligand_interaction/ligand_interaction_F020479.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(A:1:HIS)
Summations of interaction energy for
fragment #1(A:1: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. |
-13.63 | -10.505 | 0.093 | -1.068 | -2.15 | 0 |
Interaction energy analysis for fragmet #1(A:1: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 | A | 3 | MET | 0 | -0.039 | -0.008 | 3.023 | -0.863 | 1.530 | 0.083 | -0.830 | -1.646 | 0.001 |
4 | A | 4 | PRO | 0 | -0.026 | 0.002 | 5.585 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.941 | 0.965 | 8.025 | 3.154 | 3.154 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | -0.043 | -0.014 | 11.862 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLU | -1 | -0.922 | -0.957 | 15.345 | -1.208 | -1.208 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ILE | 0 | -0.062 | -0.033 | 17.697 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | 0.045 | 0.018 | 21.202 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | PRO | 0 | 0.059 | 0.013 | 24.166 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | 0.027 | 0.011 | 26.136 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.973 | -0.971 | 25.866 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ILE | 0 | -0.084 | -0.043 | 23.338 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LYS | 1 | 0.944 | 0.980 | 27.310 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ILE | 0 | 0.038 | 0.012 | 29.442 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | PRO | 0 | -0.080 | -0.050 | 31.155 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ASP | -1 | -0.773 | -0.883 | 34.406 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ASN | 0 | -0.034 | -0.034 | 37.605 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | -0.037 | 0.003 | 31.728 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | 0.055 | 0.021 | 33.772 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | LYS | 1 | 0.890 | 0.948 | 35.423 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ALA | 0 | -0.021 | -0.012 | 37.117 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LYS | 1 | 0.877 | 0.959 | 31.275 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | -0.062 | -0.030 | 35.189 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLY | 0 | 0.022 | 0.015 | 38.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PHE | 0 | -0.007 | -0.003 | 41.088 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | 0.013 | -0.003 | 41.423 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | -0.040 | -0.014 | 42.278 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ALA | 0 | 0.012 | 0.016 | 44.559 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLU | -1 | -0.934 | -0.971 | 44.905 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLU | -1 | -0.900 | -0.966 | 44.621 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ILE | 0 | -0.087 | -0.025 | 41.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | PRO | 0 | 0.012 | 0.011 | 44.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLU | -1 | -0.916 | -0.972 | 47.119 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLU | -1 | -0.968 | -0.988 | 48.543 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | PHE | 0 | 0.002 | -0.002 | 43.925 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.990 | 0.998 | 43.425 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | LYS | 1 | 0.970 | 0.971 | 42.704 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | THR | 0 | 0.012 | 0.015 | 41.008 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | VAL | 0 | 0.044 | 0.037 | 38.158 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASN | 0 | -0.039 | -0.025 | 37.899 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ARG | 1 | 0.964 | 0.998 | 37.557 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ALA | 0 | 0.042 | 0.009 | 35.544 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | TYR | 0 | -0.016 | -0.018 | 31.541 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLU | -1 | -0.910 | -0.972 | 32.782 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.920 | -0.970 | 33.028 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LEU | 0 | -0.047 | -0.027 | 27.480 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LEU | 0 | -0.048 | -0.028 | 28.305 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ASP | -1 | -0.945 | -0.961 | 28.268 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.020 | -0.010 | 27.198 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ALA | 0 | -0.070 | -0.030 | 24.307 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LYS | 1 | 0.913 | 0.941 | 19.931 | 0.733 | 0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PRO | 0 | -0.026 | -0.011 | 19.441 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | VAL | 0 | 0.034 | 0.030 | 13.710 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | VAL | 0 | -0.047 | -0.025 | 14.815 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | 0.039 | 0.019 | 9.014 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | TRP | 0 | -0.042 | -0.026 | 9.854 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ARG | 1 | 1.017 | 1.003 | 3.959 | -3.167 | -2.763 | 0.010 | -0.096 | -0.317 | 0.000 |
59 | A | 59 | ASP | -1 | -0.836 | -0.882 | 7.591 | 0.811 | 0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | PHE | 0 | 0.005 | -0.001 | 7.297 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.923 | -0.973 | 9.401 | 2.054 | 2.054 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | VAL | 0 | -0.060 | -0.039 | 11.696 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.973 | -0.985 | 14.515 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLY | 0 | -0.018 | 0.009 | 17.892 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | SER | 0 | -0.037 | -0.016 | 16.643 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | 0.021 | 0.002 | 17.973 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | SER | 0 | -0.072 | -0.044 | 16.308 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | PHE | 0 | 0.014 | -0.001 | 10.871 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASP | -1 | -0.949 | -0.974 | 7.268 | 1.618 | 1.618 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ASP | -1 | -0.852 | -0.904 | 10.005 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | MET | 0 | -0.058 | -0.021 | 11.645 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ARG | 1 | 0.978 | 0.967 | 14.973 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LEU | 0 | -0.031 | -0.009 | 16.695 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | THR | 0 | -0.053 | -0.035 | 20.034 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLY | 0 | 0.017 | 0.007 | 23.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLU | -1 | -0.886 | -0.948 | 26.234 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LEU | 0 | -0.062 | -0.036 | 24.962 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | 0.019 | 0.001 | 22.100 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | THR | 0 | 0.036 | 0.023 | 23.342 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LYS | 1 | 0.935 | 1.003 | 25.414 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | HIS | 0 | -0.039 | -0.034 | 23.801 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | 0.016 | 0.001 | 18.548 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | SER | 0 | -0.059 | -0.023 | 20.423 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLY | 0 | -0.006 | 0.001 | 22.238 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | SER | 0 | -0.031 | -0.030 | 18.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 1.043 | 1.025 | 15.668 | -1.047 | -1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ILE | 0 | 0.013 | -0.004 | 11.836 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ILE | 0 | -0.021 | 0.000 | 13.100 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | THR | 0 | -0.036 | -0.023 | 11.642 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | VAL | 0 | 0.005 | 0.009 | 9.820 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | PHE | 0 | -0.009 | -0.031 | 11.301 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LEU | 0 | 0.027 | 0.013 | 11.877 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | -0.005 | 0.004 | 13.927 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | THR | 0 | 0.016 | -0.017 | 15.926 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LEU | 0 | 0.027 | 0.012 | 18.438 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLY | 0 | 0.059 | 0.041 | 19.238 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.967 | 0.963 | 20.190 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LYN | 0 | 0.042 | 0.025 | 22.315 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | VAL | 0 | 0.019 | 0.022 | 24.479 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ASP | -1 | -0.837 | -0.923 | 24.429 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLU | -1 | -0.937 | -0.976 | 25.634 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.899 | 0.968 | 28.677 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ILE | 0 | -0.035 | -0.017 | 28.776 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.894 | -0.951 | 31.076 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.942 | -0.973 | 32.670 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | TYR | 0 | -0.050 | -0.040 | 34.648 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | PHE | 0 | 0.025 | 0.019 | 33.619 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ARG | 1 | 0.887 | 0.951 | 32.677 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | LYS | 1 | 0.845 | 0.935 | 38.145 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | 0.025 | 0.025 | 40.690 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | GLU | -1 | -0.993 | -0.993 | 39.989 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ASP | -1 | -0.833 | -0.942 | 39.299 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | -0.037 | -0.011 | 39.153 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LEU | 0 | 0.031 | 0.013 | 37.185 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ALA | 0 | 0.044 | 0.020 | 35.170 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PHE | 0 | -0.036 | 0.000 | 34.516 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | PHE | 0 | 0.010 | -0.019 | 35.431 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ILE | 0 | -0.004 | 0.009 | 31.041 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASP | -1 | -0.814 | -0.903 | 30.654 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.016 | 0.006 | 30.446 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ILE | 0 | -0.002 | -0.018 | 30.644 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ALA | 0 | 0.001 | 0.013 | 27.117 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.023 | -0.028 | 26.493 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLU | -1 | -0.885 | -0.951 | 26.520 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | MET | 0 | -0.022 | 0.000 | 25.609 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | 0.027 | 0.010 | 20.683 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLU | -1 | -0.804 | -0.878 | 21.893 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | TYR | 0 | -0.028 | -0.045 | 23.364 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.022 | 0.025 | 20.729 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LEU | 0 | 0.026 | 0.016 | 17.261 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.769 | 0.870 | 19.970 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LYS | 1 | 0.951 | 0.985 | 21.784 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | VAL | 0 | 0.030 | 0.022 | 15.813 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ASP | -1 | -0.839 | -0.904 | 18.767 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ALA | 0 | 0.019 | -0.004 | 19.711 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLU | -1 | -0.916 | -0.950 | 19.449 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LEU | 0 | -0.069 | -0.034 | 14.531 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ARG | 1 | 0.761 | 0.861 | 18.269 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | MET | 0 | -0.028 | -0.007 | 21.293 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | LYS | 1 | 0.930 | 0.971 | 15.204 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ARG | 1 | 0.783 | 0.894 | 12.220 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | SER | 0 | 0.087 | 0.038 | 19.923 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ASN | 0 | -0.087 | -0.031 | 18.801 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LEU | 0 | -0.055 | -0.028 | 17.205 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | GLU | -1 | -0.884 | -0.933 | 21.693 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | -0.025 | -0.010 | 20.667 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.061 | -0.066 | 20.954 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | PHE | 0 | 0.035 | 0.006 | 22.764 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ARG | 1 | 0.935 | 1.019 | 19.933 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ILE | 0 | -0.020 | -0.009 | 20.730 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | SER | 0 | 0.052 | 0.012 | 20.039 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | PRO | 0 | -0.020 | -0.023 | 18.275 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | GLY | 0 | 0.011 | -0.010 | 21.313 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | -0.047 | -0.007 | 24.600 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLY | 0 | 0.013 | 0.000 | 26.195 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ASP | -1 | -0.822 | -0.905 | 27.527 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | LEU | 0 | -0.061 | -0.016 | 20.450 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | PRO | 0 | 0.036 | 0.012 | 21.870 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | LEU | 0 | 0.088 | 0.051 | 21.552 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | SER | 0 | -0.028 | -0.014 | 20.962 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LEU | 0 | -0.015 | -0.017 | 16.824 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ASN | 0 | 0.026 | 0.017 | 15.937 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | LYS | 1 | 0.980 | 0.985 | 15.633 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | LYS | 1 | 0.861 | 0.941 | 13.383 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ILE | 0 | 0.023 | -0.001 | 11.308 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ALA | 0 | 0.014 | 0.005 | 10.786 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | GLU | -1 | -0.869 | -0.931 | 10.446 | -1.198 | -1.198 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ILE | 0 | -0.053 | -0.022 | 5.859 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | PHE | 0 | -0.029 | -0.026 | 6.038 | -0.730 | -0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | LYS | 1 | 0.891 | 0.954 | 8.161 | 0.922 | 0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | GLU | -1 | -0.921 | -0.954 | 5.344 | -3.477 | -3.477 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | GLU | -1 | -0.984 | -0.990 | 3.862 | -9.264 | -8.936 | 0.000 | -0.142 | -0.187 | -0.001 |
173 | A | 173 | VAL | 0 | -0.036 | -0.037 | 7.760 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ASP | -1 | -0.924 | -0.947 | 11.376 | -1.441 | -1.441 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | VAL | 0 | -0.033 | -0.022 | 13.306 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASN | 0 | -0.046 | -0.023 | 14.170 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | VAL | 0 | -0.013 | -0.004 | 16.635 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ILE | 0 | -0.024 | -0.006 | 19.271 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLU | -1 | -0.861 | -0.916 | 21.426 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASP | -1 | -0.888 | -0.954 | 23.148 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | SER | 0 | -0.078 | -0.039 | 25.031 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.052 | -0.048 | 20.796 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | VAL | 0 | -0.001 | 0.007 | 21.697 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | LEU | 0 | -0.021 | -0.009 | 16.817 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | VAL | 0 | 0.010 | 0.031 | 19.379 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | PRO | 0 | 0.057 | -0.011 | 18.165 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ARG | 1 | 0.934 | 0.971 | 20.836 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | LYS | 1 | 0.756 | 0.897 | 23.268 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | THR | 0 | 0.008 | 0.001 | 17.067 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ILE | 0 | -0.011 | 0.007 | 18.587 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | THR | 0 | 0.061 | 0.027 | 15.649 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | ALA | 0 | -0.050 | -0.029 | 16.050 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | PHE | 0 | 0.013 | 0.018 | 14.293 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | VAL | 0 | -0.011 | -0.010 | 16.156 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.024 | 0.026 | 16.315 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | TRP | 0 | 0.014 | 0.000 | 15.167 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ARG | 1 | 0.967 | 0.983 | 18.767 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |