![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7JRZK
Calculation Name: 1TC5-A-Xray310
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1TC5
Chain ID: A
UniProt ID: P84066
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 188 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2004959.262361 |
---|---|
FMO2-HF: Nuclear repulsion | 1930886.843705 |
FMO2-HF: Total energy | -74072.418656 |
FMO2-MP2: Total energy | -74285.715928 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015408/ligand_interaction/ligand_F015408.png)
Ligand Interaction
![ligand interaction](./Kdata/F015408/ligand_interaction/ligand_interaction_F015408.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:7:ACE )
Summations of interaction energy for
fragment #1(A:7:ACE )
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. |
1.318 | 3.258 | 0.162 | -1.006 | -1.095 | -0.002 |
Interaction energy analysis for fragmet #1(A:7:ACE )
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 | 9 | MET | 0 | -0.032 | 0.001 | 3.851 | 0.955 | 1.790 | -0.006 | -0.427 | -0.402 | 0.000 |
4 | A | 10 | THR | 0 | -0.023 | 0.017 | 7.177 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 11 | ILE | 0 | 0.002 | -0.003 | 9.775 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | ARG | 1 | 0.797 | 0.872 | 13.297 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | VAL | 0 | -0.005 | -0.018 | 15.451 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | MET | 0 | -0.034 | -0.010 | 19.043 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | LEU | 0 | -0.021 | -0.003 | 21.876 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | GLN | 0 | 0.000 | -0.012 | 24.819 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | ALA | 0 | 0.038 | -0.011 | 28.478 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | MET | 0 | -0.041 | -0.005 | 31.651 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ASP | -1 | -0.872 | -0.938 | 33.705 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | GLN | 0 | -0.022 | -0.023 | 37.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | GLY | 0 | 0.017 | 0.011 | 35.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | HIS | 0 | -0.010 | -0.006 | 36.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | LEU | 0 | 0.012 | 0.009 | 29.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | LEU | 0 | -0.067 | -0.017 | 34.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | VAL | 0 | -0.007 | -0.004 | 32.968 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | ASN | 0 | 0.076 | 0.035 | 34.090 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | ASN | 0 | 0.019 | 0.002 | 32.524 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | VAL | 0 | -0.045 | -0.024 | 35.844 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | ASP | -1 | -0.929 | -0.968 | 39.571 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | LYS | 1 | 1.012 | 1.024 | 38.809 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | TYR | 0 | -0.014 | -0.022 | 37.274 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | VAL | 0 | -0.015 | 0.007 | 34.351 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 33 | ARG | 1 | 0.812 | 0.882 | 36.608 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | ALA | 0 | -0.009 | 0.005 | 34.608 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | GLY | 0 | -0.005 | -0.002 | 36.656 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 36 | ARG | 1 | 0.916 | 0.948 | 36.088 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 37 | GLY | 0 | 0.021 | 0.005 | 33.323 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 38 | VAL | 0 | -0.015 | -0.005 | 26.808 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | MET | 0 | -0.009 | 0.014 | 28.192 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | VAL | 0 | -0.006 | -0.009 | 22.638 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | TYR | 0 | -0.014 | -0.009 | 22.932 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | ILE | 0 | 0.026 | 0.015 | 18.223 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | ALA | 0 | -0.042 | -0.016 | 16.432 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | PHE | 0 | 0.043 | 0.026 | 13.572 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | LEU | 0 | -0.023 | -0.025 | 10.639 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 46 | SER | 0 | -0.012 | -0.026 | 6.971 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 47 | ASP | -1 | -0.823 | -0.907 | 3.567 | 0.276 | 0.728 | 0.027 | -0.315 | -0.164 | -0.002 |
42 | A | 48 | ARG | 1 | 0.778 | 0.873 | 6.019 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 49 | ASP | -1 | -0.866 | -0.926 | 4.555 | 0.632 | 0.639 | 0.000 | -0.010 | 0.004 | 0.000 |
44 | A | 50 | SER | 0 | -0.064 | -0.001 | 2.981 | -0.210 | 0.312 | 0.135 | -0.242 | -0.414 | 0.000 |
45 | A | 51 | DAL | 0 | 0.042 | 0.008 | 3.874 | 0.528 | 0.652 | 0.006 | -0.012 | -0.119 | 0.000 |
46 | A | 52 | PRO | 0 | -0.014 | -0.007 | 6.484 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | ILE | 0 | -0.001 | -0.006 | 9.809 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | THR | 0 | 0.020 | 0.010 | 11.665 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | ASP | -1 | -0.747 | -0.896 | 14.263 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | GLU | -1 | -0.876 | -0.938 | 16.117 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | ALA | 0 | -0.004 | 0.002 | 12.307 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | LEU | 0 | 0.003 | -0.007 | 14.259 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | ARG | 1 | 0.899 | 0.941 | 16.636 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | HIS | 0 | 0.016 | 0.026 | 14.466 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | ALA | 0 | 0.021 | 0.005 | 15.562 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | VAL | 0 | -0.047 | -0.021 | 17.355 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | GLY | 0 | 0.066 | 0.032 | 20.626 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | VAL | 0 | -0.014 | 0.010 | 17.046 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | LEU | 0 | -0.031 | -0.001 | 20.405 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | LEU | 0 | -0.027 | -0.019 | 22.514 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | HIS | 0 | 0.018 | 0.010 | 23.000 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | THR | 0 | -0.065 | -0.045 | 22.220 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 69 | LYS | 1 | 0.866 | 0.934 | 24.818 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 70 | ILE | 0 | -0.029 | -0.001 | 23.731 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 71 | PHE | 0 | 0.005 | -0.018 | 26.747 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 72 | THR | 0 | 0.017 | 0.004 | 30.777 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 73 | HIS | 0 | 0.027 | 0.041 | 32.340 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 74 | PHE | 0 | -0.004 | -0.017 | 30.417 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 75 | SER | 0 | -0.013 | -0.009 | 36.456 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 76 | PRO | 0 | -0.017 | -0.010 | 39.597 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 77 | GLU | -1 | -0.870 | -0.939 | 42.153 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 78 | LYS | 1 | 0.895 | 0.955 | 39.291 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 79 | MET | 0 | -0.004 | 0.012 | 43.028 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 80 | ILE | 0 | -0.002 | -0.008 | 39.999 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 81 | ASN | 0 | -0.008 | -0.004 | 37.870 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 82 | GLN | 0 | -0.017 | -0.011 | 34.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | PRO | 0 | -0.027 | -0.026 | 30.198 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | GLN | 0 | 0.049 | 0.048 | 31.778 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | SER | 0 | -0.035 | -0.007 | 28.337 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | LEU | 0 | 0.045 | -0.001 | 26.934 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | GLU | -1 | -0.953 | -0.953 | 28.555 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | GLU | -1 | -0.844 | -0.922 | 30.430 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | CYS | 0 | -0.068 | -0.025 | 33.045 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | PRO | 0 | 0.078 | 0.027 | 33.894 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | GLU | -1 | -0.943 | -0.971 | 34.946 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | MET | 0 | -0.069 | -0.002 | 33.354 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | ASP | -1 | -0.682 | -0.831 | 33.894 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | ILE | 0 | -0.011 | -0.007 | 27.220 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | LEU | 0 | -0.014 | 0.005 | 29.788 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | ILE | 0 | 0.007 | 0.007 | 24.038 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | VAL | 0 | 0.011 | -0.012 | 25.574 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | PRO | 0 | -0.016 | 0.012 | 22.342 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | GLN | 0 | -0.036 | -0.038 | 21.423 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 100 | ALA | 0 | 0.077 | 0.028 | 18.386 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 101 | SER | 0 | -0.004 | -0.013 | 17.988 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 102 | LEU | 0 | 0.056 | 0.030 | 18.246 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 103 | GLY | 0 | 0.013 | 0.014 | 15.184 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 104 | GLY | 0 | -0.030 | -0.020 | 15.395 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 105 | LYS | 1 | 0.928 | 0.968 | 12.440 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 106 | VAL | 0 | 0.050 | 0.025 | 18.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 107 | LYS | 1 | 0.975 | 0.989 | 19.972 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 108 | GLY | 0 | -0.010 | -0.005 | 21.696 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 109 | ARG | 1 | 0.961 | 0.970 | 25.179 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 110 | SER | 0 | -0.022 | 0.000 | 24.211 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 111 | VAL | 0 | 0.044 | 0.024 | 20.698 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 112 | GLN | 0 | -0.042 | -0.009 | 14.834 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 113 | PHE | 0 | 0.063 | 0.007 | 16.981 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 114 | HIS | 0 | 0.018 | 0.007 | 13.608 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 115 | GLN | 0 | -0.006 | -0.005 | 10.215 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 116 | LEU | 0 | -0.048 | 0.002 | 11.472 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 117 | VAL | 0 | -0.010 | 0.020 | 11.324 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 118 | ALA | 0 | 0.025 | 0.000 | 13.429 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 119 | LYS | 1 | 0.988 | 0.980 | 16.285 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 120 | ASP | -1 | -0.861 | -0.936 | 19.659 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 121 | VAL | 0 | -0.003 | 0.007 | 13.402 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 122 | GLY | 0 | 0.019 | -0.001 | 16.852 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 123 | ALA | 0 | -0.023 | -0.014 | 17.595 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 124 | ALA | 0 | 0.026 | 0.016 | 18.691 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 125 | LEU | 0 | 0.016 | 0.003 | 13.495 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 126 | TYR | 0 | -0.013 | -0.025 | 18.057 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 127 | ASP | -1 | -0.919 | -0.957 | 20.698 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 128 | ARG | 1 | 0.867 | 0.944 | 19.925 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 129 | PHE | 0 | 0.009 | -0.011 | 19.032 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 130 | CYS | 0 | -0.028 | -0.023 | 21.315 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | HIS | 0 | -0.082 | -0.041 | 24.914 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | PHE | 0 | -0.004 | -0.010 | 19.654 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | VAL | 0 | -0.010 | 0.007 | 23.681 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | ARG | 1 | 0.915 | 0.945 | 26.103 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | VAL | 0 | -0.005 | 0.012 | 27.610 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | ALA | 0 | -0.030 | -0.014 | 26.575 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | ARG | 1 | 0.766 | 0.869 | 28.687 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | GLY | 0 | -0.001 | 0.017 | 31.481 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | VAL | 0 | -0.019 | -0.012 | 32.611 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 140 | ASP | -1 | -0.802 | -0.898 | 34.426 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 141 | GLU | -1 | -0.794 | -0.909 | 30.198 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 142 | SER | 0 | -0.090 | -0.042 | 35.027 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 143 | ARG | 1 | 0.959 | 0.970 | 38.340 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 144 | VAL | 0 | -0.019 | 0.019 | 34.331 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 145 | ASP | -1 | -0.877 | -0.955 | 35.839 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 146 | ALA | 0 | -0.004 | -0.017 | 31.721 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 147 | ASN | 0 | -0.100 | -0.068 | 30.943 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 148 | GLY | 0 | 0.025 | 0.015 | 32.544 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 149 | ALA | 0 | -0.046 | -0.017 | 33.774 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 150 | PRO | 0 | 0.012 | -0.004 | 37.262 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 151 | ARG | 1 | 0.874 | 0.949 | 36.112 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 152 | SER | 0 | -0.007 | 0.005 | 41.302 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 153 | GLU | -1 | -0.942 | -0.988 | 44.323 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 154 | GLY | 0 | 0.046 | 0.035 | 45.301 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 155 | ASP | -1 | -0.960 | -0.983 | 44.495 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 156 | ALA | 0 | -0.089 | -0.034 | 42.785 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 157 | PRO | 0 | -0.023 | -0.017 | 40.925 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | LYS | 1 | 0.916 | 0.978 | 44.214 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 159 | ALA | 0 | 0.053 | 0.029 | 44.505 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 160 | GLU | -1 | -0.916 | -0.952 | 44.435 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 161 | GLY | 0 | 0.001 | -0.008 | 46.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 162 | TRP | 0 | 0.049 | 0.021 | 42.584 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 163 | ILE | 0 | -0.057 | -0.030 | 40.155 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 164 | LYS | 1 | 0.987 | 1.009 | 42.176 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 165 | TYR | 0 | -0.037 | -0.010 | 37.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 166 | ASN | 0 | -0.083 | -0.071 | 38.190 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 167 | SER | 0 | 0.077 | 0.045 | 35.626 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 168 | ARG | 1 | 0.790 | 0.894 | 34.952 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 169 | VAL | 0 | 0.041 | 0.013 | 28.671 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 170 | ILE | 0 | -0.046 | -0.009 | 31.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 171 | SER | 0 | 0.001 | -0.001 | 27.389 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 172 | GLY | 0 | 0.057 | 0.028 | 28.086 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 173 | THR | 0 | 0.005 | 0.019 | 28.061 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 174 | PHE | 0 | 0.039 | 0.022 | 20.439 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 175 | GLY | 0 | -0.040 | -0.017 | 25.400 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 176 | ASN | 0 | -0.065 | -0.028 | 26.491 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 177 | ARG | 1 | 0.947 | 0.978 | 28.474 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 178 | GLN | 0 | 0.018 | -0.007 | 27.092 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 179 | GLY | 0 | -0.033 | -0.012 | 30.501 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 180 | LEU | 0 | 0.027 | 0.010 | 30.760 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 181 | ARG | 1 | 0.911 | 0.966 | 34.290 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 182 | PHE | 0 | 0.023 | -0.004 | 32.034 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 183 | GLU | -1 | -0.899 | -0.936 | 35.744 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 184 | SER | 0 | -0.026 | -0.044 | 34.128 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 185 | GLU | -1 | -0.871 | -0.924 | 36.609 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 186 | GLY | 0 | 0.001 | -0.012 | 35.474 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 187 | PRO | 0 | -0.057 | -0.014 | 30.870 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 188 | PHE | 0 | 0.036 | 0.019 | 29.963 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 189 | THR | 0 | 0.017 | 0.001 | 25.003 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 190 | HIS | 1 | 0.868 | 0.949 | 22.765 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 191 | MET | 0 | -0.014 | -0.002 | 16.258 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 192 | PHE | 0 | -0.008 | -0.005 | 17.146 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 193 | ASP | -1 | -0.769 | -0.857 | 11.767 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 194 | ILE | -1 | -0.874 | -0.939 | 11.227 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |