
FMODB ID: V5251
Calculation Name: 5J98-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5J98
Chain ID: A
UniProt ID: A7LM73
Base Structure: X-ray
Registration Date: 2023-06-21
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
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 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3150600.847181 |
---|---|
FMO2-HF: Nuclear repulsion | 3050060.667441 |
FMO2-HF: Total energy | -100540.17974 |
FMO2-MP2: Total energy | -100833.196215 |
3D Structure
Ligand structure

Ligand Interaction

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. |
-1.698 | 2.252 | 0.03 | -1.599 | -2.383 | 0.002 |
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 | ARG | 1 | 0.852 | 0.920 | 3.829 | -2.191 | -0.065 | -0.014 | -0.974 | -1.139 | 0.003 |
4 | A | 4 | THR | 0 | -0.010 | -0.002 | 3.295 | 0.138 | 1.226 | 0.036 | -0.450 | -0.675 | -0.001 |
5 | A | 5 | PHE | 0 | -0.042 | 0.003 | 3.405 | -0.922 | -0.311 | 0.009 | -0.159 | -0.461 | 0.000 |
6 | A | 6 | THR | 0 | 0.009 | -0.003 | 4.698 | 0.997 | 1.122 | -0.001 | -0.016 | -0.108 | 0.000 |
7 | A | 7 | PRO | 0 | -0.004 | 0.007 | 7.592 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ASN | 0 | -0.041 | -0.034 | 9.731 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | VAL | 0 | 0.043 | 0.033 | 11.330 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | MET | 0 | -0.020 | -0.010 | 13.999 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLN | 0 | -0.030 | -0.027 | 17.065 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | -0.020 | -0.013 | 19.363 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | THR | 0 | -0.004 | 0.013 | 22.194 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | PRO | 0 | 0.021 | 0.013 | 21.712 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LEU | 0 | 0.017 | 0.010 | 16.929 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | LEU | 0 | 0.013 | 0.009 | 21.275 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | -0.012 | -0.013 | 22.443 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | THR | 0 | 0.029 | 0.021 | 22.301 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | THR | 0 | 0.055 | 0.013 | 23.799 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ASN | 0 | -0.018 | -0.023 | 23.562 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ASP | -1 | -0.827 | -0.898 | 20.750 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLY | 0 | 0.035 | 0.019 | 23.444 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ARG | 1 | 0.883 | 0.947 | 27.039 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | VAL | 0 | -0.044 | -0.013 | 28.123 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.021 | -0.013 | 30.238 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PHE | 0 | -0.027 | -0.005 | 28.959 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | 0.048 | 0.031 | 32.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.955 | -0.994 | 29.528 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ALA | 0 | -0.029 | -0.012 | 24.874 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PHE | 0 | -0.039 | -0.023 | 24.017 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ASN | 0 | -0.020 | -0.027 | 19.400 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ASP | -1 | -0.783 | -0.870 | 18.614 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LEU | 0 | 0.015 | 0.002 | 17.506 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LYS | 1 | 0.780 | 0.865 | 20.508 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASP | -1 | -0.810 | -0.910 | 22.274 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LEU | 0 | -0.023 | 0.003 | 23.741 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ALA | 0 | 0.004 | -0.012 | 24.129 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ARG | 1 | 0.848 | 0.944 | 25.532 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ARG | 1 | 0.888 | 0.965 | 28.582 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | TYR | 0 | 0.010 | -0.010 | 30.332 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | GLN | 0 | 0.011 | 0.010 | 29.407 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LEU | 0 | 0.019 | 0.020 | 33.341 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | TYR | 0 | -0.091 | -0.060 | 31.497 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | TRP | 0 | 0.001 | -0.032 | 35.003 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLU | -1 | -0.822 | -0.890 | 38.372 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | -0.018 | 0.003 | 41.758 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | THR | 0 | 0.007 | -0.002 | 45.151 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ILE | 0 | -0.109 | -0.051 | 47.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LEU | 0 | 0.074 | 0.043 | 51.147 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLU | -1 | -0.734 | -0.880 | 54.550 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLY | 0 | 0.009 | 0.016 | 56.829 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASN | 0 | 0.003 | 0.000 | 51.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LEU | 0 | 0.003 | 0.019 | 51.700 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ARG | 1 | 0.902 | 0.937 | 51.621 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ALA | 0 | 0.041 | 0.013 | 56.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ILE | 0 | -0.006 | 0.003 | 60.000 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ARG | 1 | 0.834 | 0.913 | 55.867 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ARG | 1 | 0.950 | 0.971 | 58.299 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASN | 0 | -0.030 | -0.022 | 55.797 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | -0.013 | 0.001 | 52.752 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ALA | 0 | -0.036 | -0.023 | 47.600 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.031 | -0.019 | 48.346 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | VAL | 0 | 0.030 | 0.002 | 42.589 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLN | 0 | -0.048 | -0.025 | 40.907 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LEU | 0 | 0.032 | -0.001 | 37.614 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PRO | 0 | 0.020 | 0.021 | 35.231 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.015 | 0.034 | 33.226 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | TYR | 0 | 0.029 | 0.000 | 28.751 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | PRO | 0 | 0.058 | 0.027 | 25.078 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | HIS | 0 | 0.032 | 0.031 | 24.535 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.030 | 0.027 | 26.208 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LEU | 0 | -0.068 | -0.029 | 29.939 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ARG | 1 | 0.957 | 0.980 | 31.850 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ILE | 0 | 0.000 | 0.019 | 32.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLN | 0 | -0.053 | -0.034 | 34.606 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | PRO | 0 | 0.011 | 0.018 | 35.762 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ASP | -1 | -0.783 | -0.876 | 38.301 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | VAL | 0 | 0.029 | -0.004 | 42.147 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ASN | 0 | -0.073 | -0.033 | 45.054 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ASN | 0 | -0.061 | -0.032 | 40.217 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | PRO | 0 | 0.070 | 0.018 | 40.264 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ILE | 0 | 0.043 | 0.030 | 36.430 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | TRP | 0 | 0.017 | 0.000 | 33.762 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | 0.005 | -0.013 | 35.634 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ILE | 0 | 0.030 | 0.022 | 36.715 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | MET | 0 | -0.030 | -0.007 | 34.390 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ARG | 1 | 0.826 | 0.922 | 31.180 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASP | -1 | -0.896 | -0.964 | 28.321 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLY | 0 | 0.020 | 0.019 | 29.104 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | HIS | 0 | 0.031 | -0.002 | 25.814 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ILE | 0 | -0.013 | 0.011 | 24.657 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | PRO | 0 | 0.002 | 0.011 | 24.418 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | VAL | 0 | 0.048 | 0.035 | 22.171 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ILE | 0 | -0.018 | 0.004 | 19.836 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | SER | 0 | -0.014 | -0.031 | 19.427 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | SER | 0 | -0.039 | -0.027 | 19.939 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLY | 0 | 0.027 | 0.024 | 16.433 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | PHE | 0 | -0.024 | -0.032 | 14.723 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ARG | 1 | 0.883 | 0.929 | 16.021 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | TYR | 0 | -0.022 | -0.019 | 17.083 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | PHE | 0 | 0.028 | 0.020 | 19.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ARG | 1 | 0.883 | 0.925 | 21.617 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLY | 0 | 0.049 | 0.037 | 23.908 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLY | 0 | 0.007 | -0.016 | 26.800 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | LEU | 0 | -0.038 | -0.030 | 28.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ARG | 1 | 0.841 | 0.910 | 31.250 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | LEU | 0 | 0.003 | -0.015 | 33.969 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ARG | 1 | 0.798 | 0.874 | 36.667 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ILE | 0 | -0.008 | -0.005 | 39.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | VAL | 0 | 0.025 | 0.021 | 42.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | VAL | 0 | -0.019 | -0.019 | 45.019 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | GLU | -1 | -0.746 | -0.847 | 48.261 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLY | 0 | 0.019 | 0.015 | 51.120 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LEU | 0 | -0.035 | -0.015 | 52.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ASN | 0 | -0.004 | -0.007 | 55.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | SER | 0 | 0.000 | -0.020 | 56.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.039 | 0.003 | 54.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | VAL | 0 | 0.030 | 0.019 | 48.309 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | TRP | 0 | -0.032 | -0.015 | 47.165 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | VAL | 0 | 0.028 | 0.006 | 42.635 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | GLN | 0 | -0.019 | -0.017 | 44.035 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | HIS | 0 | 0.036 | 0.010 | 35.604 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | HIS | 1 | 0.793 | 0.884 | 39.962 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | PRO | 0 | 0.046 | 0.033 | 36.411 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASP | -1 | -0.810 | -0.892 | 36.090 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ARG | 1 | 0.749 | 0.860 | 38.436 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | PRO | 0 | -0.005 | 0.023 | 33.810 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | SER | 0 | -0.002 | -0.008 | 35.905 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ILE | 0 | -0.006 | -0.003 | 34.128 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | PHE | 0 | -0.009 | -0.008 | 34.307 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | SER | 0 | -0.026 | -0.041 | 31.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ARG | 1 | 0.878 | 0.915 | 33.832 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | PRO | 0 | 0.014 | 0.017 | 37.311 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ILE | 0 | -0.044 | -0.008 | 40.085 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ILE | 0 | 0.050 | 0.019 | 43.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLY | 0 | 0.049 | 0.001 | 46.872 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ARG | 1 | 0.748 | 0.873 | 50.248 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | TYR | 0 | -0.009 | 0.005 | 47.903 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | ILE | 0 | -0.009 | 0.032 | 45.928 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ALA | 0 | 0.045 | 0.016 | 46.980 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ALA | 0 | 0.019 | -0.010 | 48.733 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LYS | 1 | 0.899 | 0.942 | 43.578 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ASP | -1 | -0.756 | -0.860 | 44.534 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ALA | 0 | -0.031 | -0.002 | 47.144 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | TYR | 0 | 0.030 | 0.008 | 49.755 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ARG | 1 | 0.836 | 0.912 | 49.500 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ASN | 0 | -0.039 | -0.007 | 47.252 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | HIS | 0 | 0.063 | 0.019 | 48.898 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ALA | 0 | -0.001 | -0.010 | 47.240 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | TYR | 0 | -0.064 | -0.035 | 41.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ALA | 0 | 0.017 | 0.019 | 40.979 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ALA | 0 | -0.024 | -0.028 | 43.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | TYR | 0 | -0.002 | 0.010 | 44.774 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | VAL | 0 | 0.001 | -0.011 | 46.702 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLN | 0 | -0.022 | -0.032 | 47.682 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ASN | 0 | 0.048 | 0.008 | 50.931 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | MET | 0 | 0.023 | 0.027 | 49.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.031 | -0.016 | 53.719 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | VAL | 0 | -0.035 | -0.011 | 53.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ASN | 0 | 0.035 | 0.004 | 47.012 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ARG | 1 | 0.830 | 0.889 | 49.901 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | THR | 0 | 0.006 | 0.004 | 43.466 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ILE | 0 | -0.045 | 0.002 | 44.024 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | GLU | -1 | -0.777 | -0.856 | 40.044 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | VAL | 0 | -0.023 | -0.019 | 38.519 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.807 | -0.883 | 33.307 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | VAL | 0 | -0.030 | -0.013 | 34.433 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PRO | 0 | 0.024 | 0.023 | 32.569 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | PHE | 0 | 0.011 | 0.003 | 26.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | TYR | 0 | -0.018 | -0.021 | 30.698 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | GLN | 0 | 0.008 | 0.004 | 27.924 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | PRO | 0 | -0.044 | -0.018 | 30.115 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | GLY | 0 | 0.028 | 0.016 | 26.877 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | LEU | 0 | 0.009 | 0.005 | 21.055 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | TYR | 0 | -0.019 | -0.006 | 16.482 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLY | 0 | 0.056 | 0.048 | 23.171 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | MET | 0 | -0.107 | -0.064 | 22.728 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | LEU | 0 | 0.016 | 0.019 | 19.681 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ASN | 0 | -0.028 | -0.046 | 20.410 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ALA | 0 | -0.029 | 0.004 | 24.181 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | SER | 0 | -0.008 | -0.010 | 26.160 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ASP | -1 | -0.755 | -0.845 | 28.606 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ASN | 0 | -0.037 | -0.007 | 31.762 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | ASN | 0 | 0.016 | -0.004 | 28.935 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | THR | 0 | 0.035 | 0.016 | 31.605 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ALA | 0 | -0.002 | 0.017 | 29.974 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASN | 0 | 0.005 | 0.005 | 27.312 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | SER | 0 | 0.012 | -0.016 | 29.889 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | PHE | 0 | -0.008 | 0.000 | 30.485 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ASP | -1 | -0.818 | -0.922 | 26.514 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ARG | 1 | 0.767 | 0.869 | 29.075 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | LEU | 0 | 0.004 | 0.017 | 30.556 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ARG | 1 | 0.838 | 0.918 | 32.535 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | PHE | 0 | 0.019 | 0.010 | 27.010 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | THR | 0 | -0.007 | 0.002 | 26.984 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | GLY | 0 | 0.061 | 0.025 | 28.546 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | LEU | 0 | -0.001 | -0.002 | 29.058 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | GLY | 0 | 0.008 | 0.023 | 32.287 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | ASP | -1 | -0.794 | -0.894 | 35.870 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | LEU | 0 | -0.004 | 0.003 | 38.234 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | LEU | 0 | -0.076 | -0.038 | 39.951 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | ILE | 0 | 0.055 | 0.032 | 42.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | GLY | 0 | 0.039 | 0.004 | 45.823 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | ILE | 0 | 0.002 | 0.023 | 49.644 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | GLU | -1 | -0.884 | -0.933 | 53.096 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | GLY | 0 | 0.064 | 0.020 | 55.737 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | GLU | -1 | -0.882 | -0.931 | 58.951 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | GLN | 0 | 0.020 | 0.031 | 59.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | PRO | 0 | -0.012 | 0.010 | 59.886 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ILE | 0 | -0.028 | -0.014 | 54.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | PRO | 0 | -0.025 | 0.002 | 56.918 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | LYS | 1 | 0.909 | 0.951 | 58.230 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | GLU | -1 | -0.869 | -0.955 | 55.995 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | GLY | 0 | -0.010 | -0.003 | 54.044 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | ILE | 0 | -0.080 | -0.039 | 50.793 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | GLU | -1 | -0.801 | -0.886 | 46.932 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ILE | 0 | -0.052 | -0.032 | 43.918 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | SER | 0 | 0.003 | -0.026 | 41.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | VAL | 0 | -0.060 | -0.029 | 37.556 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | TYR | 0 | 0.033 | 0.014 | 36.412 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | TYR | 0 | -0.075 | -0.068 | 28.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | SER | 0 | 0.040 | 0.017 | 30.245 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ILE | 0 | -0.016 | -0.001 | 24.878 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | ALA | 0 | 0.005 | 0.012 | 28.186 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | ASP | -1 | -0.888 | -0.968 | 27.571 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | ASP | -1 | -0.873 | -0.931 | 26.481 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | PHE | 0 | -0.041 | -0.012 | 22.690 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | SER | 0 | -0.021 | -0.004 | 19.232 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | PHE | 0 | 0.033 | 0.007 | 18.230 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | ASN | 0 | -0.027 | -0.021 | 16.720 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ILE | 0 | -0.016 | -0.012 | 12.569 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | PHE | 0 | 0.009 | 0.028 | 9.661 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | CYS | 0 | -0.046 | -0.015 | 10.588 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | GLY | 0 | 0.007 | -0.010 | 11.023 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | PHE | 0 | 0.013 | 0.017 | 13.581 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | PRO | 0 | -0.018 | 0.008 | 17.059 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | PRO | 0 | -0.003 | -0.011 | 20.078 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | MET | 0 | -0.037 | -0.016 | 21.069 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | VAL | 0 | -0.010 | -0.008 | 24.815 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | TYR | 0 | 0.004 | 0.014 | 25.344 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | CYS | 0 | -0.015 | -0.010 | 29.881 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | ASP | -1 | -0.872 | -0.924 | 31.822 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | GLU | -1 | -0.909 | -0.958 | 30.991 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | THR | 0 | -0.144 | -0.078 | 34.383 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | TYR | 0 | -0.011 | -0.021 | 36.908 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | SER | 0 | 0.020 | 0.022 | 39.203 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | ALA | 0 | 0.066 | 0.021 | 39.235 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ALA | 0 | -0.041 | -0.020 | 41.060 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | THR | 0 | -0.070 | -0.037 | 43.865 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | PRO | 0 | -0.019 | 0.004 | 43.371 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | ASP | -1 | -0.918 | -0.949 | 44.334 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | LEU | 0 | -0.058 | -0.028 | 45.362 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |