![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JL769
Calculation Name: 5XCK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5XCK
Chain ID: A
UniProt ID: Q9BI08
Base Structure: X-ray
Registration Date: 2023-06-26
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 | 181 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1973737.215749 |
---|---|
FMO2-HF: Nuclear repulsion | 1902853.226464 |
FMO2-HF: Total energy | -70883.989285 |
FMO2-MP2: Total energy | -71090.155416 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F028404/ligand_interaction/ligand_F028404.png)
Ligand Interaction
![ligand interaction](./Kdata/F028404/ligand_interaction/ligand_interaction_F028404.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:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-16.542 | -18.312 | 28.84 | -12.689 | -14.382 | -0.062 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | VAL | 0 | 0.002 | -0.007 | 3.802 | 0.292 | 1.752 | -0.016 | -0.654 | -0.790 | 0.003 |
4 | A | 4 | LEU | 0 | -0.008 | 0.001 | 6.133 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | VAL | 0 | 0.002 | 0.005 | 9.803 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ILE | 0 | 0.019 | -0.015 | 12.380 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLY | 0 | 0.060 | 0.015 | 15.699 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ASP | -1 | -0.869 | -0.924 | 19.006 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PHE | 0 | 0.011 | 0.017 | 18.028 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | HIS | 0 | 0.018 | -0.001 | 23.618 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | VAL | 0 | 0.002 | 0.006 | 27.190 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | 0.025 | 0.010 | 30.230 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | HIS | 0 | -0.026 | -0.020 | 33.214 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ARG | 1 | 0.922 | 0.974 | 32.688 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | SER | 0 | -0.037 | -0.008 | 31.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ALA | 0 | 0.041 | 0.018 | 28.091 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ALA | 0 | -0.007 | 0.004 | 27.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ILE | 0 | 0.011 | 0.002 | 20.462 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | 0.002 | 0.008 | 22.263 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLN | 0 | 0.050 | 0.016 | 22.218 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | VAL | 0 | 0.041 | 0.018 | 21.132 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | PHE | 0 | -0.019 | -0.016 | 18.105 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LEU | 0 | 0.027 | 0.011 | 17.168 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASP | -1 | -0.882 | -0.935 | 17.812 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ARG | 1 | 0.841 | 0.929 | 9.669 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LEU | 0 | -0.028 | -0.029 | 12.965 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ASN | 0 | 0.019 | 0.015 | 12.774 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | THR | 0 | -0.040 | -0.012 | 13.886 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | -0.027 | -0.013 | 10.381 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ARG | 1 | 0.958 | 0.993 | 3.603 | -10.038 | -8.096 | 0.032 | -1.036 | -0.937 | 0.008 |
31 | A | 31 | ILE | 0 | 0.033 | 0.008 | 6.945 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLN | 0 | -0.084 | -0.035 | 1.884 | 3.695 | -6.934 | 20.781 | -5.208 | -4.945 | -0.022 |
33 | A | 33 | THR | 0 | 0.002 | -0.011 | 5.000 | -0.966 | -0.860 | -0.001 | -0.004 | -0.101 | 0.000 |
34 | A | 34 | VAL | 0 | 0.012 | 0.014 | 6.716 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LEU | 0 | -0.017 | -0.011 | 9.403 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | CYS | 0 | -0.029 | -0.008 | 12.050 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | THR | 0 | 0.047 | 0.002 | 15.631 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLY | 0 | 0.061 | 0.032 | 18.548 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ASN | 0 | -0.052 | -0.034 | 21.151 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LEU | 0 | 0.001 | 0.008 | 19.655 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | CYS | 0 | -0.012 | 0.008 | 23.725 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLY | 0 | 0.019 | 0.013 | 26.384 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LYS | 1 | 0.901 | 0.943 | 24.688 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLU | -1 | -0.885 | -0.948 | 24.003 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | -0.005 | -0.002 | 20.487 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | TYR | 0 | 0.022 | 0.019 | 18.009 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ASP | -1 | -0.834 | -0.930 | 19.198 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ILE | 0 | -0.036 | -0.011 | 18.147 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LEU | 0 | -0.013 | -0.022 | 15.109 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ARG | 1 | 0.863 | 0.932 | 13.913 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | THR | 0 | -0.035 | -0.008 | 15.515 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.034 | 0.009 | 12.096 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | -0.008 | -0.007 | 9.069 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ARG | 1 | 0.884 | 0.955 | 7.627 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.866 | -0.917 | 8.245 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | VAL | 0 | -0.012 | -0.013 | 9.974 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | HIS | 0 | -0.044 | -0.031 | 10.592 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | VAL | 0 | -0.023 | -0.019 | 13.998 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | VAL | 0 | -0.012 | 0.036 | 17.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LYS | 1 | 0.935 | 0.968 | 19.760 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLY | 0 | 0.063 | 0.021 | 23.517 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ALA | 0 | -0.048 | -0.029 | 24.861 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | PHE | 0 | -0.040 | -0.036 | 27.789 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ASP | -1 | -0.787 | -0.878 | 23.766 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLU | -1 | -0.931 | -0.971 | 27.379 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | MET | 0 | -0.075 | -0.027 | 23.540 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLN | 0 | 0.008 | -0.006 | 26.942 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | -0.023 | -0.021 | 25.312 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | -0.038 | -0.006 | 20.360 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ASN | 0 | 0.011 | 0.010 | 20.189 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLU | -1 | -0.908 | -0.959 | 21.600 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | THR | 0 | -0.060 | -0.044 | 19.911 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLU | -1 | -0.869 | -0.923 | 16.049 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | VAL | 0 | -0.017 | -0.022 | 14.924 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ILE | 0 | 0.005 | 0.006 | 8.573 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | LYS | 1 | 0.861 | 0.938 | 10.292 | 1.024 | 1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | 0.016 | 0.002 | 4.168 | -0.237 | -0.093 | 0.000 | -0.025 | -0.119 | 0.000 |
78 | A | 78 | GLY | 0 | 0.041 | 0.034 | 6.389 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ASN | 0 | -0.045 | -0.027 | 6.965 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | PHE | 0 | 0.020 | 0.005 | 7.474 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LYS | 1 | 0.789 | 0.909 | 10.016 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ILE | 0 | 0.031 | 0.007 | 8.224 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLY | 0 | 0.024 | 0.028 | 12.690 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LEU | 0 | -0.034 | -0.001 | 13.377 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | MET | 0 | 0.004 | -0.014 | 16.465 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ALA | 0 | 0.069 | 0.043 | 19.866 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | GLY | 0 | 0.032 | 0.005 | 22.273 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | HIS | 0 | -0.008 | 0.007 | 24.088 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLN | 0 | 0.067 | 0.027 | 24.159 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | VAL | 0 | -0.026 | 0.018 | 24.355 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ILE | 0 | -0.065 | -0.029 | 27.744 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | PRO | 0 | -0.006 | -0.030 | 31.077 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | TRP | 0 | 0.017 | -0.010 | 28.765 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLY | 0 | -0.003 | 0.012 | 25.629 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASP | -1 | -0.831 | -0.899 | 26.675 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ARG | 1 | 0.960 | 0.964 | 25.606 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLU | -1 | -0.884 | -0.939 | 25.839 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ALA | 0 | -0.024 | -0.014 | 27.824 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | -0.025 | -0.023 | 22.118 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ALA | 0 | 0.037 | 0.013 | 23.195 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ILE | 0 | -0.040 | -0.021 | 24.294 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | TYR | 0 | 0.027 | -0.003 | 22.966 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLN | 0 | -0.011 | 0.006 | 19.064 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ARG | 1 | 0.920 | 0.956 | 20.971 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLN | 0 | -0.047 | -0.025 | 23.586 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LEU | 0 | -0.011 | 0.001 | 18.798 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASP | -1 | -0.949 | -0.954 | 19.787 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | VAL | 0 | -0.071 | -0.037 | 15.400 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ASP | -1 | -0.833 | -0.927 | 13.108 | -0.781 | -0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ILE | 0 | -0.020 | -0.011 | 9.703 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LEU | 0 | -0.008 | 0.000 | 13.893 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ILE | 0 | -0.034 | -0.017 | 11.562 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | THR | 0 | -0.039 | -0.031 | 16.161 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLY | 0 | -0.027 | -0.027 | 19.448 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | HIS | 0 | 0.086 | 0.053 | 21.282 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | THR | 0 | -0.002 | -0.026 | 24.618 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | HIS | 0 | -0.048 | -0.021 | 24.340 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LYS | 1 | 0.922 | 0.955 | 24.027 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LEU | 0 | -0.034 | 0.005 | 16.814 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLU | -1 | -0.982 | -0.998 | 19.183 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | THR | 0 | -0.002 | -0.018 | 15.104 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LYS | 1 | 0.925 | 0.961 | 17.659 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLU | -1 | -0.890 | -0.933 | 17.774 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | VAL | 0 | -0.046 | -0.028 | 19.197 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | GLY | 0 | 0.037 | 0.030 | 21.082 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | -0.049 | -0.030 | 18.914 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LYS | 1 | 0.867 | 0.943 | 17.026 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | TYR | 0 | 0.025 | 0.011 | 13.606 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PHE | 0 | -0.043 | -0.020 | 15.842 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LEU | 0 | -0.001 | -0.004 | 11.587 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ASN | 0 | 0.070 | 0.029 | 16.068 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.048 | 0.021 | 15.359 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | GLY | 0 | 0.032 | 0.014 | 17.198 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | SER | 0 | -0.003 | -0.007 | 20.281 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ALA | 0 | 0.026 | 0.015 | 19.046 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | THR | 0 | -0.061 | -0.081 | 21.045 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | GLY | 0 | -0.018 | -0.004 | 24.409 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ALA | 0 | 0.012 | 0.022 | 26.195 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | TYR | 0 | 0.016 | -0.010 | 28.179 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | SER | 0 | 0.064 | 0.012 | 28.979 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | PRO | 0 | -0.044 | -0.021 | 31.245 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LEU | 0 | -0.009 | 0.010 | 29.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | VAL | 0 | -0.043 | -0.021 | 27.686 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ASP | -1 | -0.920 | -0.950 | 31.115 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | ASN | 0 | -0.005 | -0.003 | 30.232 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PRO | 0 | -0.081 | -0.029 | 27.354 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | VAL | 0 | -0.033 | -0.015 | 23.924 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | PRO | 0 | -0.024 | -0.011 | 23.228 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | SER | 0 | -0.048 | -0.039 | 19.453 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.013 | 0.007 | 13.002 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | MET | 0 | -0.009 | 0.008 | 12.307 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | LEU | 0 | -0.057 | -0.013 | 8.497 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LEU | 0 | 0.007 | -0.003 | 6.523 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | GLU | -1 | -0.918 | -0.965 | 3.288 | -0.256 | 0.763 | 0.043 | -0.306 | -0.757 | -0.001 |
155 | A | 155 | ILE | 0 | -0.023 | -0.008 | 2.884 | 0.090 | 1.427 | 0.125 | -0.426 | -1.036 | -0.001 |
156 | A | 156 | ASN | 0 | 0.039 | 0.011 | 2.158 | -9.967 | -7.055 | 7.814 | -5.238 | -5.488 | -0.048 |
157 | A | 157 | ASP | -1 | -0.849 | -0.909 | 3.189 | 0.554 | 0.493 | 0.062 | 0.208 | -0.209 | -0.001 |
158 | A | 158 | SER | 0 | -0.060 | -0.058 | 6.552 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLU | -1 | -0.979 | -0.995 | 7.210 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | LEU | 0 | -0.033 | -0.005 | 6.492 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | THR | 0 | 0.041 | 0.030 | 6.930 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ILE | 0 | -0.019 | -0.014 | 7.768 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | TYR | 0 | -0.020 | -0.007 | 6.825 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | GLU | -1 | -0.802 | -0.905 | 11.687 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | TYR | 0 | -0.029 | -0.007 | 11.527 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | THR | 0 | 0.031 | 0.013 | 16.782 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.004 | -0.001 | 20.528 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | VAL | 0 | 0.019 | -0.012 | 23.540 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ASP | -1 | -0.890 | -0.919 | 26.558 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | -0.012 | 0.006 | 28.147 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | SER | 0 | -0.049 | -0.040 | 25.823 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | VAL | 0 | -0.018 | -0.020 | 19.130 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | LYS | 1 | 0.908 | 0.953 | 20.896 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | CYS | 0 | -0.079 | -0.035 | 14.708 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | GLU | -1 | -0.915 | -0.942 | 16.620 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ARG | 1 | 0.895 | 0.926 | 12.846 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | VAL | 0 | 0.025 | 0.021 | 12.934 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ASP | -1 | -0.869 | -0.933 | 11.346 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | PHE | 0 | -0.006 | -0.016 | 11.719 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | 0.041 | 0.007 | 11.272 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | LYS | 1 | 0.887 | 0.959 | 10.696 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |