![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K9853
Calculation Name: 3I4T-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3I4T
Chain ID: A
UniProt ID: C4LWZ7
Base Structure: X-ray
Registration Date: 2023-06-22
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 | OptAll |
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 | 252 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3267562.014044 |
---|---|
FMO2-HF: Nuclear repulsion | 3164799.143033 |
FMO2-HF: Total energy | -102762.87101 |
FMO2-MP2: Total energy | -103054.647088 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027073/ligand_interaction/ligand_F027073.png)
Ligand Interaction
![ligand interaction](./Kdata/F027073/ligand_interaction/ligand_interaction_F027073.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:GLY)
Summations of interaction energy for
fragment #1(A:-1:GLY)
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. |
-1.241 | 0.253 | -0.006 | -0.821 | -0.668 | 0.003 |
Interaction energy analysis for fragmet #1(A:-1:GLY)
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 | 1 | MET | 0 | -0.035 | -0.009 | 3.859 | -0.565 | 0.817 | -0.005 | -0.750 | -0.628 | 0.003 |
4 | A | 2 | LEU | 0 | 0.022 | 0.015 | 6.379 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 3 | TYR | 0 | -0.001 | -0.012 | 5.995 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 4 | ILE | 0 | -0.021 | -0.010 | 11.696 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 5 | ILE | 0 | -0.018 | -0.014 | 13.984 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 6 | GLY | 0 | 0.016 | 0.015 | 17.589 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | LEU | 0 | -0.011 | -0.019 | 21.144 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 8 | GLY | 0 | 0.002 | 0.017 | 23.195 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 9 | LEU | 0 | -0.064 | -0.053 | 26.265 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 10 | TYR | 0 | -0.005 | -0.006 | 29.803 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 11 | ASP | -1 | -0.772 | -0.868 | 29.887 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 12 | GLU | -1 | -0.823 | -0.913 | 25.802 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 13 | LYS | 1 | 0.729 | 0.832 | 25.252 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 14 | ASP | -1 | -0.775 | -0.867 | 26.684 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 15 | ILE | 0 | -0.067 | -0.004 | 18.794 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 16 | THR | 0 | 0.046 | 0.019 | 19.478 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 17 | VAL | 0 | 0.028 | 0.003 | 19.057 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 18 | ARG | 1 | 0.837 | 0.883 | 13.976 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 19 | GLY | 0 | 0.056 | 0.024 | 14.920 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 20 | LEU | 0 | 0.024 | 0.010 | 16.157 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 21 | GLU | -1 | -0.821 | -0.884 | 13.875 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 22 | ALA | 0 | 0.007 | 0.014 | 11.571 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 23 | VAL | 0 | 0.029 | 0.018 | 12.161 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 24 | LYS | 1 | 0.859 | 0.927 | 14.530 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 25 | SER | 0 | -0.103 | -0.057 | 9.570 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 26 | CYS | 0 | -0.046 | -0.005 | 9.761 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 27 | ASP | -1 | -0.863 | -0.921 | 8.352 | -1.776 | -1.776 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 28 | LEU | 0 | -0.056 | -0.031 | 11.486 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 29 | VAL | 0 | 0.037 | 0.012 | 13.750 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 30 | PHE | 0 | 0.024 | 0.013 | 15.232 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 31 | LEU | 0 | 0.012 | 0.002 | 18.978 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 32 | GLU | -1 | -0.801 | -0.886 | 22.136 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 33 | HIS | 0 | 0.047 | 0.033 | 23.969 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 34 | TYR | 0 | -0.018 | -0.017 | 27.530 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 35 | THR | 0 | -0.026 | -0.046 | 23.933 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 36 | ALA | 0 | -0.028 | -0.006 | 27.403 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 37 | ILE | 0 | -0.066 | -0.024 | 30.255 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 38 | LEU | 0 | -0.014 | 0.006 | 26.446 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 39 | GLN | 0 | -0.031 | -0.035 | 30.834 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 40 | CYS | 0 | -0.051 | -0.035 | 28.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 41 | ASP | -1 | -0.893 | -0.930 | 30.296 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 42 | VAL | 0 | 0.028 | 0.000 | 26.391 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 43 | ALA | 0 | 0.015 | 0.001 | 26.976 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 44 | LYS | 1 | 0.898 | 0.941 | 27.975 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 45 | LEU | 0 | 0.034 | 0.023 | 23.595 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 46 | GLU | -1 | -0.774 | -0.862 | 23.200 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 47 | GLU | -1 | -0.906 | -0.945 | 23.391 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 48 | PHE | 0 | -0.016 | 0.005 | 23.619 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 49 | TYR | 0 | 0.026 | -0.022 | 19.775 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 50 | GLY | 0 | -0.025 | 0.003 | 19.605 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 51 | LYS | 1 | 0.811 | 0.915 | 13.701 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 52 | LYS | 1 | 0.797 | 0.874 | 19.882 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 53 | VAL | 0 | -0.013 | -0.015 | 19.541 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 54 | ILE | 0 | -0.035 | -0.007 | 18.559 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 55 | ILE | 0 | -0.002 | 0.001 | 21.815 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 56 | GLY | 0 | 0.003 | 0.010 | 23.307 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | GLU | -1 | -0.920 | -0.972 | 24.506 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | ALA | 0 | -0.021 | -0.021 | 21.154 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ASP | -1 | -0.870 | -0.925 | 19.199 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | GLN | 0 | -0.032 | -0.027 | 17.552 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | ILE | 0 | 0.001 | 0.009 | 15.549 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | LEU | 0 | -0.023 | -0.025 | 13.684 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | GLU | -1 | -0.765 | -0.873 | 12.798 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | PRO | 0 | -0.040 | -0.022 | 12.405 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | ALA | 0 | 0.067 | 0.031 | 9.477 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | LYS | 1 | 0.809 | 0.908 | 8.263 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | THR | 0 | -0.087 | -0.045 | 7.063 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | LYS | 1 | 0.907 | 0.961 | 6.985 | 1.006 | 1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | ASN | 0 | 0.001 | 0.006 | 3.715 | 0.169 | 0.281 | -0.001 | -0.071 | -0.040 | 0.000 |
72 | A | 77 | VAL | 0 | -0.004 | -0.002 | 7.642 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | ALA | 0 | 0.045 | 0.014 | 11.178 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | LEU | 0 | -0.045 | -0.015 | 13.717 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | LEU | 0 | -0.011 | 0.000 | 16.843 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | VAL | 0 | 0.018 | -0.004 | 19.658 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | VAL | 0 | 0.035 | 0.028 | 22.564 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | GLY | 0 | -0.028 | -0.010 | 25.653 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ASP | -1 | -0.759 | -0.889 | 22.388 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | VAL | 0 | -0.013 | 0.000 | 18.156 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | TYR | 0 | 0.011 | -0.001 | 18.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | GLY | 0 | -0.028 | -0.020 | 23.503 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | ALA | 0 | 0.050 | 0.026 | 25.619 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | THR | 0 | -0.064 | -0.016 | 25.866 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | THR | 0 | 0.045 | 0.003 | 25.651 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | HIS | 1 | 0.791 | 0.867 | 20.795 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | SER | 0 | -0.003 | -0.001 | 20.832 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | ASP | -1 | -0.829 | -0.900 | 21.060 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | ILE | 0 | 0.019 | 0.017 | 16.488 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | PHE | 0 | 0.040 | 0.025 | 15.676 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | VAL | 0 | 0.000 | 0.007 | 16.622 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | ARG | 1 | 0.853 | 0.892 | 17.636 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | CYS | 0 | -0.004 | 0.000 | 12.656 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | GLN | 0 | -0.006 | -0.007 | 13.282 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | LYS | 1 | 0.885 | 0.945 | 15.097 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | MET | 0 | -0.045 | -0.006 | 13.718 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | GLY | 0 | -0.015 | 0.005 | 11.414 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | ILE | 0 | -0.049 | -0.015 | 8.671 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | GLU | -1 | -0.894 | -0.949 | 6.188 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | VAL | 0 | -0.003 | -0.018 | 8.249 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | LYS | 1 | 0.862 | 0.944 | 9.546 | 0.755 | 0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | VAL | 0 | 0.018 | 0.008 | 11.438 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | ILE | 0 | -0.076 | -0.039 | 12.693 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | HIS | 0 | 0.042 | 0.014 | 16.485 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | ASN | 0 | -0.071 | -0.039 | 20.227 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | ALA | 0 | 0.001 | 0.008 | 23.376 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | SER | 0 | 0.026 | 0.000 | 26.989 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | ILE | 0 | 0.078 | 0.031 | 28.744 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | MET | 0 | -0.003 | 0.004 | 30.874 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | ASN | 0 | 0.014 | 0.010 | 29.736 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | ALA | 0 | 0.024 | 0.013 | 32.435 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | ILE | 0 | 0.041 | 0.013 | 34.136 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | GLY | 0 | 0.031 | 0.036 | 36.693 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | CYS | 0 | -0.103 | -0.046 | 37.878 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | SER | 0 | 0.001 | -0.020 | 39.953 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | GLY | 0 | 0.017 | -0.004 | 42.276 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | LEU | 0 | -0.053 | -0.011 | 42.425 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | GLN | 0 | 0.030 | 0.006 | 39.864 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | LEU | 0 | 0.038 | 0.008 | 34.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | TYR | 0 | -0.073 | -0.049 | 35.274 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | ARG | 1 | 0.799 | 0.894 | 39.097 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | PHE | 0 | -0.044 | -0.014 | 38.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | GLY | 0 | 0.048 | 0.032 | 39.379 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | GLN | 0 | -0.072 | -0.028 | 37.204 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | THR | 0 | 0.028 | -0.012 | 34.388 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | VAL | 0 | -0.066 | -0.020 | 37.102 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | SER | 0 | 0.006 | -0.002 | 35.257 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | VAL | 0 | -0.004 | 0.005 | 38.438 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | CYS | 0 | 0.012 | -0.003 | 38.380 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | PHE | 0 | 0.022 | -0.010 | 40.040 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | TRP | 0 | -0.026 | -0.011 | 43.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | SER | 0 | -0.007 | -0.012 | 44.889 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | GLU | -1 | -0.931 | -0.963 | 46.901 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | HIS | 0 | -0.006 | -0.007 | 49.880 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | TRP | 0 | -0.055 | -0.012 | 40.667 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ARG | 1 | 0.874 | 0.915 | 46.792 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | PRO | 0 | -0.030 | 0.008 | 42.580 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | SER | 0 | 0.098 | 0.038 | 44.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | SER | 0 | -0.013 | -0.022 | 41.640 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | TYR | 0 | -0.010 | -0.024 | 41.744 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | TYR | 0 | -0.002 | -0.020 | 43.002 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | PRO | 0 | 0.023 | 0.006 | 44.912 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | LYS | 1 | 0.872 | 0.941 | 37.925 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ILE | 0 | 0.044 | 0.022 | 43.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | LYS | 1 | 0.829 | 0.911 | 45.362 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | ILE | 0 | -0.026 | -0.007 | 43.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | ASN | 0 | -0.002 | -0.021 | 41.109 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | ARG | 1 | 0.872 | 0.922 | 45.065 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | ASP | -1 | -0.814 | -0.896 | 48.529 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 155 | ASN | 0 | -0.129 | -0.069 | 46.407 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 156 | ASN | 0 | -0.032 | -0.033 | 47.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 157 | MET | 0 | -0.026 | 0.002 | 42.469 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 158 | HIS | 0 | 0.011 | -0.002 | 42.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 159 | THR | 0 | -0.011 | -0.006 | 41.250 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 160 | LEU | 0 | 0.002 | 0.015 | 35.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | VAL | 0 | 0.000 | -0.012 | 39.366 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | LEU | 0 | 0.016 | 0.005 | 33.500 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | LEU | 0 | 0.006 | -0.016 | 37.267 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | ASP | -1 | -0.796 | -0.894 | 36.715 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | ILE | 0 | -0.026 | -0.017 | 32.762 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 166 | LYS | 1 | 0.819 | 0.906 | 34.625 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | VAL | 0 | 0.008 | -0.005 | 32.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 168 | LYS | 1 | 0.853 | 0.923 | 35.415 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 169 | GLU | -1 | -0.853 | -0.902 | 37.269 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 183 | GLU | -1 | -0.800 | -0.888 | 37.691 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 184 | PRO | 0 | -0.002 | -0.008 | 37.144 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 185 | PRO | 0 | -0.012 | -0.023 | 33.885 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 186 | ARG | 1 | 0.895 | 0.977 | 36.570 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 187 | TYR | 0 | 0.039 | -0.005 | 33.499 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 188 | MET | 0 | -0.074 | -0.015 | 39.065 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 189 | THR | 0 | 0.010 | -0.013 | 41.061 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 190 | ILE | 0 | 0.001 | -0.013 | 42.856 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 191 | ASN | 0 | -0.050 | -0.036 | 45.119 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 192 | GLN | 0 | 0.099 | 0.053 | 45.357 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 193 | CYS | 0 | -0.049 | 0.002 | 43.804 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 194 | ILE | 0 | 0.001 | -0.009 | 45.960 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 195 | GLU | -1 | -0.926 | -0.960 | 49.240 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 196 | GLN | 0 | 0.026 | 0.029 | 45.076 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 197 | LEU | 0 | -0.004 | -0.002 | 45.877 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 198 | LEU | 0 | 0.024 | 0.017 | 49.469 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 199 | GLU | -1 | -0.803 | -0.885 | 52.264 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 200 | VAL | 0 | 0.003 | -0.008 | 48.697 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 201 | GLU | -1 | -0.762 | -0.853 | 52.067 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 202 | LYS | 1 | 0.837 | 0.904 | 54.260 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 203 | GLU | -1 | -0.837 | -0.912 | 54.082 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 204 | GLN | 0 | -0.100 | -0.045 | 49.718 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 205 | HIS | 1 | 0.790 | 0.909 | 55.055 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 206 | LEU | 0 | -0.018 | -0.018 | 52.027 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 207 | GLY | 0 | -0.014 | -0.003 | 55.429 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 208 | VAL | 0 | -0.041 | -0.004 | 49.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 209 | TYR | 0 | -0.032 | -0.047 | 48.739 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 210 | ASP | -1 | -0.798 | -0.883 | 53.220 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 211 | GLU | -1 | -0.821 | -0.909 | 54.936 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 212 | ASP | -1 | -0.851 | -0.941 | 56.586 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 213 | THR | 0 | -0.041 | -0.040 | 51.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 214 | MET | 0 | -0.073 | -0.015 | 52.328 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 215 | VAL | 0 | -0.019 | -0.012 | 47.756 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 216 | VAL | 0 | 0.010 | -0.007 | 44.507 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 217 | GLY | 0 | 0.001 | 0.026 | 44.500 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 218 | MET | 0 | -0.034 | -0.029 | 39.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 219 | ALA | 0 | 0.038 | 0.014 | 39.843 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 220 | ARG | 1 | 0.775 | 0.842 | 36.643 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 221 | VAL | 0 | 0.023 | -0.006 | 35.155 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 222 | ALA | 0 | -0.028 | -0.025 | 32.942 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 223 | CYS | 0 | -0.047 | 0.020 | 34.432 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 224 | ALA | 0 | -0.005 | 0.000 | 35.867 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 225 | ASP | -1 | -0.821 | -0.885 | 38.239 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 226 | GLN | 0 | 0.016 | 0.031 | 38.258 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 227 | LYS | 1 | 0.849 | 0.943 | 40.311 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 228 | ILE | 0 | 0.006 | 0.003 | 41.178 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 229 | VAL | 0 | -0.034 | -0.022 | 44.722 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 230 | TYR | 0 | 0.054 | 0.024 | 47.624 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 231 | GLY | 0 | 0.039 | -0.015 | 49.819 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 232 | LYS | 1 | 0.853 | 0.932 | 52.035 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 233 | MET | 0 | -0.024 | 0.007 | 49.819 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 234 | LYS | 1 | 0.809 | 0.878 | 53.099 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 235 | ASP | -1 | -0.839 | -0.901 | 54.353 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 236 | LEU | 0 | -0.028 | -0.024 | 48.353 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 237 | LEU | 0 | -0.016 | 0.012 | 50.428 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 238 | HIS | 0 | -0.003 | 0.004 | 52.103 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 239 | TYR | 0 | -0.012 | 0.011 | 49.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 240 | ASP | -1 | -0.848 | -0.912 | 48.065 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 241 | PHE | 0 | 0.005 | -0.014 | 44.303 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 242 | GLY | 0 | 0.021 | 0.024 | 44.209 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 243 | ALA | 0 | 0.010 | 0.007 | 40.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 244 | PRO | 0 | 0.008 | 0.025 | 37.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 245 | MET | 0 | 0.038 | 0.013 | 31.555 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 246 | HIS | 0 | 0.003 | -0.004 | 36.802 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 247 | CYS | 0 | -0.038 | -0.014 | 37.706 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 248 | LEU | 0 | 0.020 | 0.013 | 39.847 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 249 | LEU | 0 | -0.007 | -0.001 | 39.659 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 250 | ILE | 0 | 0.007 | 0.000 | 43.354 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 251 | PRO | 0 | 0.000 | 0.003 | 45.646 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 252 | ALA | 0 | 0.023 | 0.023 | 47.186 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 253 | PRO | 0 | -0.039 | -0.023 | 48.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 254 | GLN | 0 | -0.018 | 0.006 | 50.726 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 255 | VAL | 0 | -0.007 | 0.001 | 48.372 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 256 | ASP | -1 | -0.814 | -0.891 | 48.041 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 257 | ASP | -1 | -0.869 | -0.939 | 50.341 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 258 | PRO | 0 | 0.000 | -0.008 | 47.853 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 259 | GLU | -1 | -0.733 | -0.850 | 45.193 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 260 | LEU | 0 | -0.027 | -0.021 | 47.721 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 261 | ASP | -1 | -0.914 | -0.954 | 50.340 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 262 | GLN | 0 | -0.094 | -0.040 | 45.383 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 263 | LEU | 0 | 0.007 | -0.003 | 46.161 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 264 | GLU | -1 | -0.788 | -0.871 | 48.806 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 265 | TYR | 0 | -0.051 | -0.019 | 48.800 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 266 | PHE | 0 | -0.026 | -0.017 | 44.022 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 267 | LYS | 1 | 0.780 | 0.895 | 49.347 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 268 | TYR | 0 | 0.027 | 0.014 | 52.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 269 | LYS | 1 | 0.874 | 0.930 | 53.335 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 270 | PRO | 0 | -0.029 | -0.006 | 55.826 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |