![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7JR8K
Calculation Name: 3CTA-A-Xray312
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CTA
Chain ID: A
UniProt ID: Q9HJA6
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 | 198 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2031601.062392 |
---|---|
FMO2-HF: Nuclear repulsion | 1956065.632489 |
FMO2-HF: Total energy | -75535.429903 |
FMO2-MP2: Total energy | -75759.647495 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015588/ligand_interaction/ligand_F015588.png)
Ligand Interaction
![ligand interaction](./Kdata/F015588/ligand_interaction/ligand_interaction_F015588.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:4:ACE )
Summations of interaction energy for
fragment #1(A:4: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. |
1.023 | 2.878 | 0.192 | -0.899 | -1.146 | 0 |
Interaction energy analysis for fragmet #1(A:4: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 | 6 | GLN | 0 | 0.084 | 0.051 | 3.885 | 0.734 | 1.761 | -0.004 | -0.548 | -0.475 | -0.001 |
4 | A | 7 | TYR | 0 | -0.029 | -0.038 | 2.842 | -0.169 | 0.244 | 0.183 | -0.193 | -0.402 | 0.001 |
5 | A | 8 | TYR | 0 | 0.046 | 0.053 | 3.444 | 0.035 | 0.355 | 0.013 | -0.149 | -0.184 | 0.000 |
6 | A | 9 | ARG | 1 | 0.918 | 0.952 | 4.930 | 1.459 | 1.554 | 0.000 | -0.009 | -0.085 | 0.000 |
7 | A | 10 | ALA | 0 | 0.014 | 0.013 | 7.604 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | ILE | 0 | 0.009 | 0.002 | 5.664 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | LYS | 1 | 0.969 | 0.987 | 8.837 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | LYS | 1 | 0.915 | 0.967 | 10.843 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | ILE | 0 | -0.024 | -0.017 | 11.477 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | LYS | 1 | 0.869 | 0.922 | 13.108 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | GLU | -1 | -0.909 | -0.953 | 14.758 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | ALA | 0 | -0.024 | -0.021 | 16.684 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | ALA | 0 | -0.094 | -0.031 | 17.718 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | GLU | -1 | -0.910 | -0.952 | 19.421 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | ALA | 0 | 0.002 | 0.002 | 20.329 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | SER | 0 | -0.052 | -0.012 | 21.958 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | ASN | 0 | 0.059 | 0.018 | 17.700 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | ARG | 1 | 0.917 | 0.966 | 18.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ALA | 0 | 0.093 | 0.043 | 18.136 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | TYR | 0 | -0.017 | -0.011 | 19.864 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | LEU | 0 | 0.035 | 0.024 | 16.257 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | THR | 0 | 0.026 | 0.032 | 19.718 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | SER | 0 | 0.056 | 0.010 | 17.292 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | SER | 0 | 0.016 | 0.004 | 17.988 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | LYS | 1 | 0.989 | 1.006 | 20.003 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | LEU | 0 | 0.030 | 0.012 | 12.365 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | ALA | 0 | -0.023 | -0.018 | 15.629 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | ASP | -1 | -0.913 | -0.953 | 16.863 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | MET | 0 | -0.080 | -0.036 | 16.465 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LEU | 0 | -0.049 | -0.034 | 11.068 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | GLY | 0 | 0.022 | 0.048 | 14.366 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | ILE | 0 | -0.053 | -0.020 | 12.332 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | SER | 0 | 0.071 | 0.029 | 16.054 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | GLN | 0 | 0.064 | 0.002 | 16.878 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | GLN | 0 | 0.015 | 0.003 | 17.819 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | SER | 0 | 0.024 | 0.010 | 13.271 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | ALA | 0 | 0.030 | 0.028 | 13.047 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | SER | 0 | -0.060 | -0.043 | 13.955 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | ARG | 1 | 0.840 | 0.890 | 12.083 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | ILE | 0 | 0.047 | 0.029 | 8.637 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ILE | 0 | 0.002 | 0.002 | 10.456 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | ILE | 0 | -0.009 | -0.007 | 12.930 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | ASP | -1 | -0.768 | -0.837 | 9.200 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | LEU | 0 | -0.011 | -0.007 | 6.719 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | GLU | -1 | -0.863 | -0.915 | 9.886 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | LYS | 1 | 0.919 | 0.956 | 13.414 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ASN | 0 | -0.064 | -0.030 | 9.615 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | GLY | 0 | 0.044 | 0.024 | 10.927 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | TYR | 0 | -0.001 | 0.023 | 6.368 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | ILE | 0 | 0.004 | -0.008 | 10.508 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | THR | 0 | 0.020 | 0.012 | 13.314 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | ARG | 1 | 0.879 | 0.932 | 16.853 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | THR | 0 | -0.016 | -0.012 | 18.796 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | VAL | 0 | 0.031 | 0.014 | 22.494 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | THR | 0 | -0.003 | 0.001 | 25.113 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | LYS | 1 | 1.003 | 0.974 | 28.086 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | ARG | 1 | 0.953 | 0.989 | 29.135 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | GLY | 0 | 0.032 | 0.027 | 26.322 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | GLN | 0 | -0.041 | -0.035 | 19.207 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ILE | 0 | -0.039 | -0.021 | 20.747 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | LEU | 0 | 0.004 | 0.006 | 14.903 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | ASN | 0 | -0.025 | -0.024 | 17.235 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | ILE | 0 | -0.001 | 0.019 | 11.432 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | THR | 0 | -0.030 | -0.043 | 13.066 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | GLU | -1 | -0.752 | -0.869 | 14.094 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | LYS | 1 | 0.958 | 0.999 | 9.615 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | GLY | 0 | -0.001 | -0.009 | 9.387 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | LEU | 0 | -0.027 | -0.028 | 9.917 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | ASP | -1 | -0.781 | -0.856 | 11.036 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | VAL | 0 | -0.035 | 0.004 | 5.330 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | LEU | 0 | -0.045 | -0.018 | 8.083 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | TYR | 0 | 0.020 | -0.003 | 10.297 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | THR | 0 | 0.006 | -0.008 | 8.811 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | GLU | -1 | -0.944 | -0.946 | 7.012 | -1.249 | -1.249 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | PHE | 0 | -0.028 | -0.016 | 9.845 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ALA | 0 | 0.021 | 0.020 | 13.387 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | ASP | -1 | -0.877 | -0.945 | 9.152 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | LEU | 0 | -0.029 | -0.022 | 12.347 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | SER | 0 | -0.046 | -0.021 | 14.559 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | ARG | 1 | 0.886 | 0.950 | 12.268 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | ILE | 0 | -0.070 | -0.036 | 13.057 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | LEU | 0 | -0.030 | -0.013 | 17.174 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | ALA | 0 | -0.020 | 0.008 | 19.640 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | ILE | 0 | -0.041 | -0.026 | 19.638 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | LYN | 0 | 0.022 | 0.000 | 21.440 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ASN | 0 | 0.000 | -0.006 | 19.934 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ASN | 0 | 0.006 | 0.002 | 22.420 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | VAL | 0 | -0.009 | 0.005 | 22.305 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | VAL | 0 | 0.030 | 0.024 | 25.687 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | ILE | 0 | -0.032 | -0.010 | 25.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | THR | 0 | -0.011 | -0.021 | 28.354 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | GLY | 0 | 0.019 | 0.003 | 30.332 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | THR | 0 | -0.081 | -0.031 | 32.218 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | VAL | 0 | 0.009 | 0.012 | 33.860 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | THR | 0 | -0.039 | -0.021 | 32.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | SER | 0 | -0.022 | -0.030 | 35.744 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | NME | 0 | 0.035 | 0.044 | 34.780 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 113 | ACE | 0 | 0.021 | -0.001 | 34.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 114 | GLN | 0 | 0.013 | -0.018 | 29.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 115 | TYR | 0 | 0.002 | -0.012 | 23.909 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 116 | ILE | 0 | 0.013 | -0.002 | 29.483 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 117 | ILE | 0 | 0.069 | 0.044 | 32.764 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 118 | GLN | 0 | 0.046 | 0.025 | 26.135 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 119 | PHE | 0 | -0.015 | -0.002 | 26.824 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 120 | GLN | 0 | 0.031 | 0.010 | 30.832 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 121 | GLU | -1 | -0.965 | -0.972 | 31.691 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 122 | LYS | 1 | 0.828 | 0.911 | 24.450 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 123 | LEU | 0 | -0.082 | -0.035 | 27.088 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 124 | GLY | 0 | 0.010 | 0.028 | 30.936 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 125 | ILE | 0 | -0.052 | -0.030 | 32.340 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 126 | ILE | 0 | 0.015 | -0.004 | 35.643 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 127 | PRO | 0 | -0.028 | -0.002 | 33.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 128 | TYR | 0 | 0.049 | 0.036 | 35.586 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 129 | LEU | 0 | -0.035 | -0.035 | 37.097 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 130 | GLY | 0 | 0.000 | -0.004 | 35.985 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 131 | THR | 0 | -0.067 | -0.019 | 32.174 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 132 | LEU | 0 | 0.043 | 0.042 | 32.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 133 | ASN | 0 | -0.026 | -0.028 | 31.105 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 134 | ILE | 0 | -0.007 | -0.006 | 30.247 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 135 | LYS | 1 | 0.955 | 0.994 | 29.352 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 136 | VAL | 0 | -0.001 | 0.000 | 25.855 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 137 | ASP | -1 | -0.791 | -0.867 | 28.423 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 138 | GLN | 0 | 0.031 | -0.026 | 26.668 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 139 | ALA | 0 | 0.001 | -0.001 | 26.151 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 140 | SER | 0 | 0.040 | 0.027 | 26.496 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 141 | LEU | 0 | -0.018 | 0.001 | 22.367 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 142 | PRO | 0 | -0.028 | -0.020 | 20.532 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 143 | GLU | -1 | -0.847 | -0.920 | 20.371 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 144 | LEU | 0 | -0.003 | 0.003 | 21.057 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 145 | ARG | 1 | 0.765 | 0.845 | 16.847 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 146 | LYS | 1 | 0.949 | 0.981 | 16.668 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 147 | ILE | 0 | 0.003 | 0.005 | 17.227 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 148 | ARG | 1 | 0.887 | 0.940 | 16.144 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 149 | GLY | 0 | 0.058 | 0.057 | 13.168 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 150 | PHE | 0 | -0.005 | -0.012 | 13.400 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 151 | ARG | 1 | 0.947 | 0.956 | 11.626 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 152 | GLY | 0 | 0.037 | 0.031 | 16.565 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 153 | ILE | 0 | -0.024 | -0.023 | 20.313 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 154 | HIS | 0 | -0.018 | -0.011 | 18.697 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 155 | ILE | 0 | -0.042 | -0.014 | 21.316 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 156 | GLU | -1 | -0.914 | -0.960 | 21.361 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 157 | GLY | 0 | 0.052 | 0.027 | 21.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 158 | PHE | 0 | -0.019 | -0.016 | 23.028 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 159 | LYS | 1 | 0.862 | 0.920 | 25.421 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 160 | THR | 0 | 0.026 | 0.032 | 27.292 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 161 | GLU | -1 | -1.040 | -1.017 | 30.551 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 162 | ASP | -1 | -0.731 | -0.865 | 28.968 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 163 | ARG | 1 | 0.870 | 0.941 | 25.598 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 164 | THR | 0 | -0.007 | -0.012 | 21.904 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 165 | PHE | 0 | -0.044 | -0.029 | 23.717 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 166 | GLY | 0 | -0.006 | -0.003 | 20.385 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 167 | SER | 0 | 0.061 | 0.041 | 18.554 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 168 | VAL | 0 | -0.055 | -0.025 | 19.971 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 169 | LYS | 1 | 0.825 | 0.929 | 14.788 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 170 | ALA | 0 | 0.031 | 0.011 | 20.774 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 171 | PHE | 0 | -0.025 | -0.014 | 18.422 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 172 | PRO | 0 | 0.034 | 0.028 | 24.434 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 173 | ALA | 0 | -0.009 | -0.007 | 27.288 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 174 | LYS | 1 | 0.942 | 0.971 | 29.542 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 175 | ILE | 0 | 0.046 | 0.023 | 32.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 176 | GLN | 0 | -0.002 | -0.006 | 35.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 177 | ASN | 0 | 0.013 | -0.009 | 36.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 178 | ILE | 0 | -0.010 | 0.012 | 37.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 179 | PRO | 0 | 0.005 | -0.006 | 34.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 180 | CYS | 0 | -0.062 | -0.007 | 32.400 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 181 | PHE | 0 | 0.058 | 0.017 | 27.619 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 182 | VAL | 0 | 0.002 | 0.009 | 24.143 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 183 | ILE | 0 | 0.013 | 0.012 | 24.627 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 184 | MET | 0 | 0.000 | 0.004 | 19.550 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 185 | PRO | 0 | 0.034 | 0.019 | 19.165 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 186 | GLU | -1 | -0.816 | -0.900 | 14.760 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 187 | ARG | 1 | 0.824 | 0.905 | 14.433 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 188 | THR | 0 | -0.007 | 0.001 | 13.536 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 189 | VAL | 0 | 0.034 | 0.025 | 15.905 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 190 | TYR | 0 | -0.136 | -0.123 | 12.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 191 | THR | 0 | 0.021 | 0.014 | 19.107 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 192 | ASP | -1 | -0.905 | -0.963 | 22.686 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 193 | VAL | 0 | 0.001 | -0.002 | 25.127 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 194 | ILE | 0 | -0.042 | -0.016 | 24.237 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 195 | GLU | -1 | -0.851 | -0.929 | 26.421 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 196 | ILE | 0 | -0.037 | -0.020 | 27.679 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 197 | ILE | 0 | -0.001 | -0.001 | 29.560 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 198 | SER | 0 | 0.000 | -0.031 | 31.974 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 199 | ASP | -1 | -0.858 | -0.919 | 34.776 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 200 | NME | 0 | -0.014 | -0.001 | 37.502 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 211 | ACE | 0 | -0.037 | -0.030 | 40.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 212 | ASP | -1 | -0.838 | -0.914 | 39.339 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 213 | ARG | 1 | 0.779 | 0.865 | 33.928 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 214 | VAL | 0 | 0.021 | 0.010 | 33.392 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 215 | SER | 0 | -0.016 | -0.013 | 32.981 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 216 | VAL | 0 | -0.001 | -0.006 | 29.355 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 217 | GLU | -1 | -0.888 | -0.933 | 29.482 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 218 | VAL | 0 | -0.014 | -0.031 | 24.117 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 219 | TYR | 0 | -0.068 | -0.033 | 25.707 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 220 | THR | 0 | -0.034 | -0.029 | 20.225 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 221 | NME | 0 | -0.019 | 0.004 | 21.309 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |