![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QYM6Y
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 | 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 | 252 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3257998.488515 |
---|---|
FMO2-HF: Nuclear repulsion | 3155236.097939 |
FMO2-HF: Total energy | -102762.390576 |
FMO2-MP2: Total energy | -103054.170945 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027074/ligand_interaction/ligand_F027074.png)
Ligand Interaction
![ligand interaction](./Kdata/F027074/ligand_interaction/ligand_interaction_F027074.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. |
-3.16 | -1.563 | -0.012 | -0.964 | -0.62 | 0.004 |
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 | -0.010 | 0.008 | 3.812 | -1.214 | 0.366 | -0.011 | -0.939 | -0.630 | 0.004 |
4 | A | 2 | LEU | 0 | -0.002 | 0.013 | 6.755 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 3 | TYR | 0 | 0.002 | -0.011 | 6.850 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 4 | ILE | 0 | -0.025 | -0.009 | 12.303 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 5 | ILE | 0 | -0.008 | -0.015 | 14.164 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 6 | GLY | 0 | 0.012 | 0.021 | 17.870 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | LEU | 0 | -0.018 | -0.022 | 21.304 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 8 | GLY | 0 | 0.024 | 0.030 | 23.545 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 9 | LEU | 0 | -0.065 | -0.053 | 26.684 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 10 | TYR | 0 | 0.028 | 0.021 | 30.125 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 11 | ASP | -1 | -0.775 | -0.873 | 29.923 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 12 | GLU | -1 | -0.812 | -0.906 | 25.784 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 13 | LYS | 1 | 0.708 | 0.826 | 25.454 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 14 | ASP | -1 | -0.810 | -0.888 | 26.923 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 15 | ILE | 0 | -0.046 | 0.013 | 19.021 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 16 | THR | 0 | 0.042 | 0.018 | 19.930 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 17 | VAL | 0 | 0.036 | 0.006 | 19.340 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 18 | ARG | 1 | 0.853 | 0.918 | 14.254 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 19 | GLY | 0 | 0.045 | 0.015 | 15.495 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 20 | LEU | 0 | 0.019 | 0.002 | 16.383 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 21 | GLU | -1 | -0.830 | -0.911 | 13.924 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 22 | ALA | 0 | -0.002 | 0.006 | 11.617 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 23 | VAL | 0 | 0.037 | 0.022 | 12.052 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 24 | LYS | 1 | 0.906 | 0.950 | 13.970 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 25 | SER | 0 | -0.096 | -0.043 | 9.032 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 26 | CYS | 0 | -0.045 | 0.000 | 9.299 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 27 | ASP | -1 | -0.880 | -0.941 | 8.520 | -1.300 | -1.300 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 28 | LEU | 0 | -0.058 | -0.033 | 11.646 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 29 | VAL | 0 | 0.034 | 0.013 | 13.779 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 30 | PHE | 0 | 0.027 | 0.010 | 15.268 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 31 | LEU | 0 | 0.021 | 0.011 | 18.945 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 32 | GLU | -1 | -0.810 | -0.898 | 22.086 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 33 | HIS | 0 | 0.071 | 0.050 | 23.863 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 34 | TYR | 0 | -0.024 | -0.021 | 27.327 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 35 | THR | 0 | -0.026 | -0.059 | 24.109 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 36 | ALA | 0 | -0.039 | -0.014 | 27.564 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 37 | ILE | 0 | -0.071 | -0.024 | 30.485 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 38 | LEU | 0 | -0.013 | 0.000 | 26.488 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 39 | GLN | 0 | -0.026 | -0.023 | 30.887 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 40 | CYS | 0 | -0.050 | -0.028 | 28.769 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 41 | ASP | -1 | -0.886 | -0.927 | 31.206 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 42 | VAL | 0 | 0.018 | -0.018 | 26.092 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 43 | ALA | 0 | 0.015 | 0.006 | 26.832 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 44 | LYS | 1 | 0.986 | 0.988 | 27.795 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 45 | LEU | 0 | 0.036 | 0.023 | 23.754 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 46 | GLU | -1 | -0.768 | -0.856 | 23.107 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 47 | GLU | -1 | -0.972 | -0.982 | 22.962 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 48 | PHE | 0 | -0.032 | 0.002 | 23.739 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 49 | TYR | 0 | -0.016 | -0.039 | 19.377 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 50 | GLY | 0 | -0.031 | -0.010 | 19.513 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 51 | LYS | 1 | 0.807 | 0.917 | 13.492 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 52 | LYS | 1 | 0.789 | 0.872 | 19.633 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 53 | VAL | 0 | -0.012 | -0.014 | 19.233 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 54 | ILE | 0 | -0.039 | -0.012 | 18.301 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 55 | ILE | 0 | 0.014 | 0.009 | 21.861 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 56 | GLY | 0 | 0.012 | 0.015 | 23.659 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | GLU | -1 | -0.969 | -1.003 | 24.793 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | ALA | 0 | 0.007 | 0.012 | 21.505 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ASP | -1 | -0.899 | -0.948 | 19.050 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | GLN | 0 | -0.006 | -0.021 | 17.533 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | ILE | 0 | -0.006 | 0.006 | 15.262 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | LEU | 0 | 0.014 | -0.016 | 13.766 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | GLU | -1 | -0.767 | -0.865 | 12.881 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | PRO | 0 | -0.043 | -0.019 | 12.028 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | ALA | 0 | 0.061 | 0.043 | 9.445 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | LYS | 1 | 0.800 | 0.913 | 8.244 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | THR | 0 | -0.124 | -0.068 | 6.507 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | LYS | 1 | 0.949 | 0.978 | 5.399 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | ASN | 0 | 0.042 | 0.022 | 3.785 | -0.206 | -0.189 | -0.001 | -0.025 | 0.010 | 0.000 |
72 | A | 77 | VAL | 0 | -0.014 | 0.004 | 7.648 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | ALA | 0 | 0.039 | 0.009 | 11.197 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | LEU | 0 | -0.053 | -0.021 | 13.811 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | LEU | 0 | -0.020 | -0.008 | 17.083 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | VAL | 0 | 0.009 | -0.007 | 19.875 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | VAL | 0 | 0.051 | 0.034 | 22.894 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | GLY | 0 | -0.042 | -0.009 | 26.187 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ASP | -1 | -0.750 | -0.892 | 22.951 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | VAL | 0 | -0.011 | 0.002 | 18.670 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | TYR | 0 | 0.003 | -0.011 | 18.958 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | GLY | 0 | -0.036 | -0.030 | 24.010 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | ALA | 0 | 0.021 | 0.018 | 25.590 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | THR | 0 | -0.069 | -0.023 | 25.913 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | THR | 0 | 0.068 | 0.017 | 26.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | HIS | 1 | 0.764 | 0.859 | 21.303 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | SER | 0 | 0.040 | 0.016 | 21.346 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | ASP | -1 | -0.830 | -0.901 | 22.001 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | ILE | 0 | 0.011 | 0.015 | 16.948 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | PHE | 0 | 0.058 | 0.035 | 16.664 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | VAL | 0 | 0.018 | 0.015 | 17.164 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | ARG | 1 | 0.842 | 0.889 | 18.076 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | CYS | 0 | -0.010 | -0.001 | 13.262 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | GLN | 0 | -0.003 | -0.001 | 13.721 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | LYS | 1 | 0.883 | 0.935 | 15.479 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | MET | 0 | -0.047 | -0.010 | 13.783 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | GLY | 0 | -0.010 | 0.015 | 11.608 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | ILE | 0 | -0.047 | -0.020 | 8.952 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | GLU | -1 | -0.897 | -0.949 | 6.757 | -1.473 | -1.473 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | VAL | 0 | -0.010 | -0.021 | 9.048 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | LYS | 1 | 0.930 | 0.979 | 9.929 | 0.964 | 0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | VAL | 0 | -0.015 | -0.008 | 11.864 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | ILE | 0 | -0.063 | -0.040 | 13.467 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | HIS | 0 | 0.003 | -0.001 | 17.014 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | ASN | 0 | -0.090 | -0.063 | 20.728 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | ALA | 0 | -0.003 | 0.005 | 23.827 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | SER | 0 | 0.038 | 0.006 | 27.115 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | ILE | 0 | 0.048 | 0.018 | 29.128 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | MET | 0 | 0.007 | -0.006 | 31.217 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | ASN | 0 | 0.043 | 0.023 | 30.062 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | ALA | 0 | 0.025 | 0.011 | 32.749 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | ILE | 0 | 0.043 | 0.026 | 34.450 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | GLY | 0 | 0.023 | 0.019 | 36.903 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | CYS | 0 | -0.117 | -0.052 | 38.192 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | SER | 0 | -0.001 | -0.015 | 40.294 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | GLY | 0 | 0.021 | 0.002 | 42.534 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | LEU | 0 | -0.043 | -0.011 | 42.767 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | GLN | 0 | -0.001 | -0.003 | 40.248 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | LEU | 0 | 0.055 | 0.003 | 35.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | TYR | 0 | -0.077 | -0.044 | 35.705 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | ARG | 1 | 0.798 | 0.897 | 39.311 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | PHE | 0 | -0.027 | 0.000 | 38.508 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | GLY | 0 | 0.055 | 0.036 | 39.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | GLN | 0 | -0.043 | -0.022 | 37.782 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | THR | 0 | 0.023 | 0.004 | 34.767 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | VAL | 0 | -0.063 | -0.025 | 37.545 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | SER | 0 | 0.006 | 0.000 | 35.833 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | VAL | 0 | -0.002 | 0.006 | 38.963 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | CYS | 0 | 0.002 | -0.004 | 38.896 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | PHE | 0 | 0.040 | -0.007 | 40.178 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | TRP | 0 | -0.037 | -0.013 | 43.348 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | SER | 0 | -0.013 | -0.015 | 44.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | GLU | -1 | -0.933 | -0.966 | 46.975 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | HIS | 0 | 0.012 | 0.007 | 49.762 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | TRP | 0 | -0.058 | -0.020 | 41.113 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ARG | 1 | 0.868 | 0.918 | 46.982 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | PRO | 0 | -0.019 | 0.012 | 43.010 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | SER | 0 | 0.087 | 0.028 | 45.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | SER | 0 | 0.017 | -0.009 | 42.335 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | TYR | 0 | -0.023 | -0.032 | 42.303 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | TYR | 0 | -0.006 | -0.022 | 43.648 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | PRO | 0 | 0.018 | 0.003 | 45.919 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | LYS | 1 | 0.891 | 0.942 | 38.609 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ILE | 0 | 0.027 | 0.021 | 44.548 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | LYS | 1 | 0.845 | 0.912 | 46.054 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | ILE | 0 | -0.026 | 0.003 | 44.858 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | ASN | 0 | 0.007 | -0.012 | 41.677 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | ARG | 1 | 0.881 | 0.936 | 45.716 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | ASP | -1 | -0.825 | -0.899 | 49.131 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 155 | ASN | 0 | -0.120 | -0.068 | 47.009 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 156 | ASN | 0 | -0.053 | -0.042 | 47.780 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 157 | MET | 0 | -0.022 | -0.007 | 43.070 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 158 | HIS | 0 | -0.003 | -0.002 | 42.690 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 159 | THR | 0 | -0.007 | -0.002 | 41.726 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 160 | LEU | 0 | 0.005 | 0.020 | 35.528 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | VAL | 0 | -0.011 | -0.018 | 39.481 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | LEU | 0 | 0.006 | -0.003 | 33.806 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | LEU | 0 | 0.012 | -0.012 | 37.913 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | ASP | -1 | -0.787 | -0.885 | 37.225 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | ILE | 0 | -0.043 | -0.029 | 33.104 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 166 | LYS | 1 | 0.765 | 0.887 | 35.290 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | VAL | 0 | 0.011 | -0.010 | 32.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 168 | LYS | 1 | 0.842 | 0.903 | 35.314 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 169 | GLU | -1 | -0.866 | -0.908 | 37.454 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 183 | GLU | -1 | -0.752 | -0.865 | 37.425 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 184 | PRO | 0 | -0.020 | -0.006 | 37.513 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 185 | PRO | 0 | -0.002 | -0.012 | 34.180 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 186 | ARG | 1 | 0.890 | 0.974 | 36.993 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 187 | TYR | 0 | 0.044 | 0.000 | 33.775 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 188 | MET | 0 | -0.069 | -0.010 | 39.478 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 189 | THR | 0 | 0.026 | -0.001 | 41.509 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 190 | ILE | 0 | 0.021 | -0.001 | 43.369 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 191 | ASN | 0 | -0.054 | -0.045 | 45.620 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 192 | GLN | 0 | 0.082 | 0.040 | 45.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 193 | CYS | 0 | -0.057 | -0.003 | 44.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 194 | ILE | 0 | -0.001 | -0.017 | 46.468 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 195 | GLU | -1 | -0.936 | -0.961 | 49.624 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 196 | GLN | 0 | 0.043 | 0.035 | 45.464 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 197 | LEU | 0 | -0.008 | -0.003 | 46.415 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 198 | LEU | 0 | 0.020 | 0.015 | 50.119 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 199 | GLU | -1 | -0.829 | -0.900 | 52.986 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 200 | VAL | 0 | 0.006 | -0.005 | 49.350 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 201 | GLU | -1 | -0.756 | -0.846 | 52.715 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 202 | LYS | 1 | 0.871 | 0.928 | 54.731 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 203 | GLU | -1 | -0.860 | -0.926 | 54.836 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 204 | GLN | 0 | -0.088 | -0.042 | 50.658 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 205 | HIS | 1 | 0.785 | 0.902 | 55.861 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 206 | LEU | 0 | -0.029 | -0.019 | 52.799 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 207 | GLY | 0 | -0.017 | -0.002 | 56.374 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 208 | VAL | 0 | -0.053 | -0.009 | 49.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 209 | TYR | 0 | -0.040 | -0.049 | 49.409 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 210 | ASP | -1 | -0.849 | -0.921 | 53.688 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 211 | GLU | -1 | -0.820 | -0.903 | 55.509 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 212 | ASP | -1 | -0.829 | -0.938 | 56.645 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 213 | THR | 0 | -0.033 | -0.029 | 51.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 214 | MET | 0 | -0.069 | -0.016 | 52.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 215 | VAL | 0 | -0.006 | -0.010 | 48.061 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 216 | VAL | 0 | 0.023 | 0.003 | 44.929 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 217 | GLY | 0 | -0.005 | 0.020 | 44.986 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 218 | MET | 0 | -0.043 | -0.029 | 40.263 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 219 | ALA | 0 | 0.034 | 0.008 | 40.668 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 220 | ARG | 1 | 0.790 | 0.859 | 37.270 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 221 | VAL | 0 | 0.014 | -0.010 | 35.690 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 222 | ALA | 0 | -0.023 | -0.022 | 33.349 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 223 | CYS | 0 | -0.034 | 0.020 | 34.363 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 224 | ALA | 0 | 0.015 | 0.006 | 36.171 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 225 | ASP | -1 | -0.860 | -0.910 | 38.683 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 226 | GLN | 0 | 0.039 | 0.040 | 38.722 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 227 | LYS | 1 | 0.881 | 0.948 | 40.884 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 228 | ILE | 0 | -0.006 | -0.007 | 41.595 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 229 | VAL | 0 | -0.044 | -0.015 | 45.220 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 230 | TYR | 0 | 0.042 | 0.015 | 48.233 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 231 | GLY | 0 | 0.036 | -0.020 | 50.205 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 232 | LYS | 1 | 0.855 | 0.943 | 52.383 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 233 | MET | 0 | 0.007 | 0.018 | 50.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 234 | LYS | 1 | 0.824 | 0.903 | 53.456 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 235 | ASP | -1 | -0.856 | -0.918 | 55.189 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 236 | LEU | 0 | -0.042 | -0.033 | 48.980 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 237 | LEU | 0 | -0.018 | 0.008 | 51.242 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 238 | HIS | 0 | -0.005 | 0.010 | 52.611 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 239 | TYR | 0 | -0.016 | 0.005 | 49.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 240 | ASP | -1 | -0.860 | -0.913 | 48.731 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 241 | PHE | 0 | 0.006 | -0.013 | 45.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 242 | GLY | 0 | 0.010 | 0.021 | 44.791 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 243 | ALA | 0 | 0.006 | 0.003 | 40.280 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 244 | PRO | 0 | -0.008 | 0.022 | 37.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 245 | MET | 0 | 0.035 | 0.009 | 32.159 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 246 | HIS | 0 | 0.024 | -0.003 | 37.439 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 247 | CYS | 0 | -0.034 | -0.012 | 38.178 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 248 | LEU | 0 | 0.027 | 0.014 | 40.322 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 249 | LEU | 0 | 0.011 | 0.004 | 40.064 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 250 | ILE | 0 | -0.013 | -0.013 | 43.688 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 251 | PRO | 0 | 0.007 | 0.012 | 45.933 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 252 | ALA | 0 | 0.020 | 0.009 | 47.289 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 253 | PRO | 0 | -0.047 | -0.028 | 48.747 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 254 | GLN | 0 | -0.019 | 0.007 | 50.800 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 255 | VAL | 0 | -0.014 | 0.007 | 48.980 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 256 | ASP | -1 | -0.822 | -0.903 | 48.296 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 257 | ASP | -1 | -0.848 | -0.936 | 51.013 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 258 | PRO | 0 | -0.007 | -0.009 | 48.452 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 259 | GLU | -1 | -0.747 | -0.860 | 45.614 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 260 | LEU | 0 | -0.020 | -0.018 | 48.361 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 261 | ASP | -1 | -0.908 | -0.948 | 51.062 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 262 | GLN | 0 | -0.096 | -0.044 | 45.981 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 263 | LEU | 0 | 0.018 | 0.005 | 46.588 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 264 | GLU | -1 | -0.780 | -0.855 | 49.222 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 265 | TYR | 0 | -0.051 | -0.025 | 49.048 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 266 | PHE | 0 | -0.053 | -0.024 | 44.723 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 267 | LYS | 1 | 0.778 | 0.889 | 50.017 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 268 | TYR | 0 | 0.025 | 0.011 | 53.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 269 | LYS | 1 | 0.867 | 0.923 | 54.264 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 270 | PRO | 0 | -0.002 | 0.017 | 56.497 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |