![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: KGRR3
Calculation Name: 3CCY-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CCY
Chain ID: A
UniProt ID: Q7W6R8
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 192 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2113803.227243 |
---|---|
FMO2-HF: Nuclear repulsion | 2035284.765777 |
FMO2-HF: Total energy | -78518.461466 |
FMO2-MP2: Total energy | -78744.206134 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032208/ligand_interaction/ligand_F032208.png)
Ligand Interaction
![ligand interaction](./Kdata/F032208/ligand_interaction/ligand_interaction_F032208.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:9:TYR)
Summations of interaction energy for
fragment #1(A:9:TYR)
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. |
-9.946 | -0.386 | 5.538 | -5.146 | -9.954 | -0.011 |
Interaction energy analysis for fragmet #1(A:9:TYR)
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 | 11 | ASN | 0 | -0.053 | -0.017 | 2.310 | -7.303 | -1.128 | 2.546 | -3.592 | -5.129 | -0.013 |
4 | A | 12 | ILE | 0 | 0.024 | 0.005 | 2.413 | -0.378 | 0.958 | 1.480 | -0.586 | -2.230 | 0.002 |
5 | A | 13 | ARG | 1 | 0.864 | 0.910 | 3.697 | 2.827 | 3.307 | 0.001 | -0.120 | -0.362 | 0.000 |
6 | A | 14 | ASP | -1 | -0.842 | -0.928 | 5.641 | -1.818 | -1.818 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | THR | 0 | 0.000 | 0.012 | 7.560 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | ILE | 0 | 0.008 | 0.004 | 7.036 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | ILE | 0 | -0.040 | -0.009 | 9.895 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | GLU | -1 | -0.961 | -0.980 | 11.848 | -0.892 | -0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | ARG | 1 | 0.881 | 0.911 | 12.824 | 0.813 | 0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | ALA | 0 | -0.052 | -0.032 | 14.300 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | ALA | 0 | -0.006 | 0.003 | 15.964 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | ALA | 0 | 0.034 | 0.021 | 17.919 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | MET | 0 | -0.059 | -0.028 | 17.647 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | PHE | 0 | -0.031 | -0.037 | 17.168 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | ALA | 0 | 0.001 | 0.009 | 21.927 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | ARG | 1 | 0.717 | 0.851 | 22.301 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | GLN | 0 | 0.062 | 0.029 | 22.951 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | GLY | 0 | 0.084 | 0.055 | 24.942 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | TYR | 0 | 0.047 | 0.005 | 19.068 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | SER | 0 | -0.018 | -0.009 | 23.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | GLU | -1 | -0.913 | -0.943 | 25.554 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | THR | 0 | -0.033 | 0.001 | 19.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | SER | 0 | -0.051 | -0.062 | 21.065 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | ILE | 0 | 0.064 | 0.002 | 15.352 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | GLY | 0 | -0.030 | -0.020 | 16.473 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | ASP | -1 | -0.782 | -0.853 | 18.205 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | ILE | 0 | 0.035 | 0.019 | 13.234 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | ALA | 0 | -0.044 | -0.024 | 13.512 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | ARG | 1 | 0.898 | 0.941 | 14.167 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | ALA | 0 | 0.038 | 0.037 | 15.960 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | CYS | 0 | -0.091 | -0.017 | 10.958 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | GLU | -1 | -0.867 | -0.926 | 12.457 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | CYS | 0 | -0.004 | 0.004 | 10.850 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | SER | 0 | 0.006 | 0.000 | 12.999 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | LYS | 1 | 0.975 | 0.952 | 12.918 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | SER | 0 | 0.020 | 0.002 | 13.187 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | ARG | 1 | 0.955 | 0.967 | 5.337 | -1.445 | -1.445 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | LEU | 0 | 0.028 | 0.024 | 8.027 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | TYR | 0 | -0.009 | -0.011 | 9.196 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | HIS | 0 | -0.079 | -0.018 | 4.601 | -0.029 | 0.111 | -0.001 | -0.013 | -0.126 | 0.000 |
43 | A | 51 | TYR | 0 | -0.037 | -0.023 | 2.461 | -2.005 | -0.576 | 1.512 | -0.835 | -2.107 | 0.000 |
44 | A | 52 | PHE | 0 | 0.015 | 0.007 | 6.037 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | ASP | -1 | -0.834 | -0.919 | 9.613 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | SER | 0 | -0.070 | -0.060 | 12.831 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | LYS | 1 | 0.826 | 0.907 | 14.161 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | GLU | -1 | -0.822 | -0.902 | 16.482 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | ALA | 0 | -0.033 | -0.009 | 12.538 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | VAL | 0 | 0.002 | 0.009 | 11.518 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | LEU | 0 | 0.013 | 0.008 | 13.257 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | ARG | 1 | 0.935 | 0.956 | 13.625 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | ASP | -1 | -0.843 | -0.879 | 10.366 | -1.252 | -1.252 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | MET | 0 | 0.006 | 0.007 | 13.458 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | LEU | 0 | -0.023 | -0.005 | 14.919 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | THR | 0 | -0.029 | -0.037 | 15.442 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | THR | 0 | 0.003 | -0.003 | 12.132 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | HIS | 0 | -0.009 | 0.008 | 15.570 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | VAL | 0 | -0.002 | -0.017 | 18.598 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | ASP | -1 | -0.809 | -0.889 | 17.608 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | SER | 0 | -0.024 | -0.004 | 18.001 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | LEU | 0 | -0.004 | 0.000 | 19.790 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | LEU | 0 | -0.035 | -0.014 | 22.922 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | GLU | -1 | -0.864 | -0.915 | 21.348 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | ARG | 1 | 0.846 | 0.882 | 21.757 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | CYS | 0 | -0.050 | -0.029 | 24.956 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | ARG | 1 | 0.835 | 0.908 | 22.935 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | GLN | 0 | -0.008 | -0.001 | 24.126 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | VAL | 0 | -0.006 | 0.004 | 28.416 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | LEU | 0 | -0.073 | -0.034 | 31.103 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | TYR | 0 | -0.060 | -0.052 | 28.681 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | GLY | 0 | 0.039 | 0.040 | 33.002 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | SER | 0 | -0.018 | -0.009 | 34.136 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | ASN | 0 | 0.028 | 0.012 | 37.518 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | GLU | -1 | -0.854 | -0.915 | 40.689 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | PRO | 0 | 0.031 | 0.005 | 40.526 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | LYS | 1 | 0.851 | 0.919 | 40.560 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | THR | 0 | -0.030 | -0.025 | 38.270 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | ARG | 1 | 0.879 | 0.935 | 35.931 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | PHE | 0 | 0.014 | 0.012 | 35.647 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | LEU | 0 | 0.018 | 0.008 | 36.400 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | GLN | 0 | 0.012 | -0.014 | 33.443 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | ILE | 0 | 0.014 | 0.014 | 31.576 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | VAL | 0 | -0.030 | -0.009 | 31.736 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | LYS | 1 | 0.791 | 0.861 | 32.693 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | LEU | 0 | 0.005 | 0.019 | 25.797 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | PHE | 0 | -0.012 | -0.019 | 27.901 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | LEU | 0 | 0.001 | -0.005 | 28.381 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | GLU | -1 | -0.812 | -0.858 | 24.921 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | ILE | 0 | 0.024 | 0.005 | 22.927 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | TYR | 0 | -0.059 | -0.018 | 23.927 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | ALA | 0 | -0.005 | -0.019 | 25.447 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | THR | 0 | -0.058 | -0.017 | 21.266 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | SER | 0 | -0.027 | -0.020 | 20.115 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | ARG | 1 | 0.926 | 0.967 | 21.302 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | ASP | -1 | -0.781 | -0.869 | 19.984 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | ARG | 1 | 1.013 | 0.997 | 13.200 | 1.004 | 1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | HIS | 0 | 0.045 | 0.025 | 20.164 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | VAL | 0 | -0.015 | -0.011 | 23.662 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | VAL | 0 | 0.015 | -0.004 | 19.687 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | MET | 0 | -0.029 | -0.010 | 22.150 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | LEU | 0 | -0.085 | -0.041 | 23.535 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | THR | 0 | -0.040 | -0.027 | 25.819 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | CYS | 0 | -0.015 | 0.007 | 22.754 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | LEU | 0 | -0.012 | 0.002 | 23.403 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | ASP | -1 | -0.900 | -0.956 | 24.740 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | ALA | 0 | -0.002 | 0.010 | 23.114 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | LEU | 0 | -0.056 | -0.017 | 19.071 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | PRO | 0 | 0.021 | 0.000 | 21.590 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | GLU | -1 | -0.802 | -0.888 | 24.545 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | ASP | -1 | -0.846 | -0.915 | 22.339 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | GLN | 0 | 0.033 | -0.008 | 19.167 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | ARG | 1 | 0.870 | 0.941 | 22.192 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | LYS | 1 | 0.910 | 0.932 | 24.587 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | ALA | 0 | 0.000 | 0.016 | 22.364 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | LEU | 0 | 0.008 | 0.002 | 19.527 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | ILE | 0 | -0.005 | -0.011 | 23.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | ALA | 0 | -0.072 | -0.038 | 26.377 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | LYS | 1 | 0.885 | 0.926 | 20.003 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | GLN | 0 | 0.037 | 0.015 | 25.578 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | ARG | 1 | 0.927 | 0.962 | 27.628 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | GLU | -1 | -0.821 | -0.899 | 25.760 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | LEU | 0 | 0.005 | 0.013 | 26.665 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | ILE | 0 | -0.011 | -0.021 | 29.336 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | ALA | 0 | -0.024 | -0.009 | 32.522 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | TYR | 0 | 0.006 | 0.001 | 27.529 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | VAL | 0 | 0.008 | 0.016 | 32.734 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | ARG | 1 | 0.814 | 0.892 | 35.240 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | ASP | -1 | -0.854 | -0.920 | 36.695 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | ALA | 0 | 0.015 | 0.011 | 36.565 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | LEU | 0 | 0.015 | 0.003 | 38.580 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | LEU | 0 | -0.029 | -0.018 | 41.266 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | GLN | 0 | -0.026 | -0.002 | 38.865 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | LEU | 0 | -0.048 | -0.006 | 41.988 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | ARG | 1 | 0.823 | 0.878 | 45.082 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | PRO | 0 | 0.049 | 0.033 | 46.844 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | ASP | -1 | -0.841 | -0.884 | 47.788 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | MET | 0 | 0.013 | -0.003 | 46.953 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | ALA | 0 | -0.021 | -0.006 | 45.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | ALA | 0 | -0.035 | -0.018 | 46.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | ASN | 0 | 0.005 | 0.011 | 48.834 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | ARG | 1 | 1.011 | 0.983 | 41.275 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | THR | 0 | 0.006 | 0.006 | 44.037 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | LEU | 0 | 0.042 | 0.010 | 44.859 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | ALA | 0 | 0.060 | 0.051 | 42.998 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | HIS | 0 | -0.035 | -0.006 | 37.485 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | VAL | 0 | 0.019 | 0.002 | 40.726 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | ASP | -1 | -0.869 | -0.935 | 42.400 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | THR | 0 | -0.039 | -0.044 | 36.854 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | MET | 0 | -0.036 | -0.017 | 34.966 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | LEU | 0 | -0.027 | -0.007 | 38.425 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 160 | PHE | 0 | 0.022 | 0.011 | 35.118 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 161 | PHE | 0 | 0.018 | -0.008 | 31.253 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 162 | GLY | 0 | 0.001 | 0.019 | 34.971 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 163 | MET | 0 | -0.040 | -0.019 | 36.818 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 164 | ILE | 0 | 0.018 | 0.012 | 32.434 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 165 | ASN | 0 | -0.006 | 0.002 | 31.216 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 166 | TRP | 0 | 0.028 | 0.012 | 32.125 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 167 | THR | 0 | -0.002 | -0.009 | 32.350 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 168 | TYR | 0 | 0.011 | 0.015 | 29.203 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 169 | THR | 0 | -0.049 | -0.026 | 31.107 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 170 | TRP | 0 | -0.016 | -0.013 | 33.927 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 171 | TYR | 0 | -0.057 | -0.039 | 31.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 172 | LYS | 1 | 0.901 | 0.957 | 31.307 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 173 | ALA | 0 | 0.020 | 0.001 | 28.532 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 174 | ASP | -1 | -0.920 | -0.949 | 29.184 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 175 | GLY | 0 | 0.008 | 0.011 | 31.147 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 176 | SER | 0 | -0.025 | -0.028 | 34.855 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 177 | VAL | 0 | -0.023 | 0.000 | 37.269 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 178 | SER | 0 | 0.083 | 0.063 | 33.743 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 179 | PRO | 0 | 0.073 | 0.023 | 29.754 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 180 | ASP | -1 | -0.807 | -0.897 | 32.712 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 181 | ALA | 0 | 0.019 | 0.013 | 34.828 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 182 | LEU | 0 | -0.010 | -0.002 | 34.287 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 183 | ALA | 0 | 0.018 | 0.021 | 34.683 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 184 | GLU | -1 | -0.843 | -0.919 | 36.748 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 185 | ARG | 1 | 0.913 | 0.974 | 40.003 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 186 | THR | 0 | -0.020 | -0.031 | 37.890 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 187 | VAL | 0 | 0.003 | -0.005 | 38.806 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 188 | GLN | 0 | 0.014 | 0.009 | 41.495 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 189 | LEU | 0 | -0.028 | -0.010 | 43.231 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 190 | PHE | 0 | -0.041 | -0.026 | 42.226 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 191 | LEU | 0 | -0.046 | -0.021 | 42.605 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 192 | ASP | -1 | -0.818 | -0.901 | 45.930 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 193 | GLY | 0 | 0.028 | 0.033 | 48.109 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 194 | TYR | 0 | -0.005 | -0.032 | 48.390 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 195 | LEU | 0 | -0.047 | -0.035 | 50.367 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 196 | ASN | 0 | -0.040 | -0.009 | 52.534 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 197 | LEU | 0 | -0.047 | 0.000 | 46.716 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 198 | LEU | 0 | 0.022 | 0.005 | 50.696 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 199 | SER | 0 | -0.054 | -0.025 | 50.547 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 200 | ALA | 0 | 0.016 | 0.014 | 49.656 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |