![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YZKR2
Calculation Name: 3DNH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3DNH
Chain ID: A
UniProt ID: A9CI98
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 | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 240 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2816974.317695 |
---|---|
FMO2-HF: Nuclear repulsion | 2727940.60685 |
FMO2-HF: Total energy | -89033.710846 |
FMO2-MP2: Total energy | -89299.512282 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031165/ligand_interaction/ligand_F031165.png)
Ligand Interaction
![ligand interaction](./Kdata/F031165/ligand_interaction/ligand_interaction_F031165.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:VAL)
Summations of interaction energy for
fragment #1(A:4:VAL)
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. |
-1.183 | 0.348 | -0.019 | -0.667 | -0.845 | 0.001 |
Interaction energy analysis for fragmet #1(A:4:VAL)
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 | PRO | 0 | 0.011 | 0.012 | 3.858 | -1.673 | -0.142 | -0.019 | -0.667 | -0.845 | 0.001 |
4 | A | 7 | PRO | 0 | 0.009 | 0.002 | 6.596 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | VAL | 0 | 0.016 | 0.011 | 9.251 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | ILE | 0 | -0.053 | -0.012 | 11.743 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | THR | 0 | 0.002 | -0.005 | 13.008 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | PRO | 0 | 0.011 | 0.008 | 13.006 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ARG | 1 | 0.986 | 0.997 | 16.133 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 24 | PHE | 0 | -0.010 | 0.043 | 27.167 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 25 | GLU | -1 | -0.830 | -0.924 | 26.401 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 26 | ALA | 0 | 0.008 | 0.002 | 24.203 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 27 | VAL | 0 | 0.069 | 0.040 | 22.392 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 28 | ARG | 1 | 1.004 | 1.014 | 24.965 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 29 | VAL | 0 | -0.022 | -0.025 | 28.528 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 30 | ALA | 0 | -0.004 | -0.002 | 24.166 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 31 | ARG | 1 | 0.844 | 0.907 | 24.766 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 32 | ASP | -1 | -0.883 | -0.946 | 27.102 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 33 | VAL | 0 | -0.014 | 0.017 | 28.025 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 34 | LEU | 0 | -0.030 | 0.005 | 24.327 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 35 | HIS | 1 | 0.830 | 0.890 | 27.474 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 36 | THR | 0 | -0.035 | -0.026 | 30.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 37 | SER | 0 | -0.028 | -0.032 | 30.299 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 38 | ARG | 1 | 0.785 | 0.872 | 31.876 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 39 | THR | 0 | -0.042 | -0.023 | 32.971 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 40 | ALA | 0 | 0.015 | 0.015 | 27.771 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 41 | ALA | 0 | -0.006 | 0.008 | 27.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 42 | LEU | 0 | 0.004 | 0.001 | 24.422 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 43 | ALA | 0 | -0.014 | -0.014 | 23.040 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 44 | THR | 0 | -0.030 | 0.002 | 22.375 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 45 | LEU | 0 | 0.054 | 0.018 | 17.137 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 46 | ASP | -1 | -0.854 | -0.929 | 21.815 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 47 | PRO | 0 | -0.011 | -0.007 | 22.024 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 48 | VAL | 0 | -0.039 | -0.005 | 22.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 49 | SER | 0 | -0.052 | -0.030 | 24.172 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 50 | GLY | 0 | 0.024 | 0.020 | 21.213 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 51 | TYR | 0 | -0.019 | -0.009 | 21.383 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 52 | PRO | 0 | -0.005 | 0.001 | 22.600 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 53 | TYR | 0 | 0.003 | -0.006 | 23.835 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 54 | THR | 0 | 0.003 | -0.016 | 26.181 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 55 | THR | 0 | -0.012 | 0.000 | 28.395 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 56 | ALA | 0 | 0.004 | 0.002 | 30.339 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 57 | THR | 0 | -0.012 | -0.005 | 28.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 58 | ASN | 0 | -0.022 | -0.019 | 32.157 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 59 | ILE | 0 | 0.048 | 0.030 | 27.208 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 60 | GLY | 0 | -0.012 | 0.004 | 29.854 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 61 | ILE | 0 | -0.016 | -0.012 | 27.199 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 62 | GLU | -1 | -0.864 | -0.917 | 25.573 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 63 | PRO | 0 | 0.025 | 0.003 | 28.142 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 64 | ASP | -1 | -0.798 | -0.878 | 23.389 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 65 | GLY | 0 | -0.036 | -0.022 | 24.318 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 66 | THR | 0 | -0.012 | -0.020 | 22.042 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 67 | PRO | 0 | -0.013 | -0.005 | 22.489 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 68 | PHE | 0 | -0.002 | 0.003 | 24.376 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 69 | PHE | 0 | -0.016 | -0.015 | 23.972 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 70 | PHE | 0 | 0.039 | 0.024 | 28.896 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 71 | ALA | 0 | -0.016 | -0.010 | 29.766 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 72 | ALA | 0 | 0.040 | 0.020 | 31.780 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 73 | GLY | 0 | 0.026 | 0.019 | 32.048 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 74 | LEU | 0 | -0.040 | -0.021 | 32.501 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 75 | THR | 0 | -0.028 | -0.012 | 32.051 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 76 | LEU | 0 | 0.052 | 0.015 | 30.049 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 77 | HIS | 0 | 0.055 | 0.027 | 27.377 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 78 | ALA | 0 | -0.001 | 0.012 | 26.577 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 79 | ARG | 1 | 0.931 | 0.960 | 26.812 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 80 | ASN | 0 | 0.041 | -0.007 | 23.881 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 81 | MET | 0 | -0.037 | 0.008 | 22.367 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 82 | GLU | -1 | -0.958 | -0.967 | 22.171 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 83 | THR | 0 | -0.119 | -0.077 | 22.213 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 84 | ASP | -1 | -0.775 | -0.896 | 16.930 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 85 | ALA | 0 | 0.010 | 0.013 | 17.387 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 86 | ARG | 1 | 0.818 | 0.913 | 12.545 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 87 | ILE | 0 | -0.003 | 0.002 | 17.223 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 88 | SER | 0 | -0.024 | -0.014 | 18.700 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 89 | VAL | 0 | 0.031 | 0.014 | 20.990 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 90 | THR | 0 | -0.036 | -0.021 | 23.340 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 91 | LEU | 0 | 0.018 | 0.011 | 25.420 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 92 | ALA | 0 | 0.069 | 0.020 | 28.197 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 93 | PRO | 0 | 0.036 | 0.043 | 31.233 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 94 | PHE | 0 | 0.013 | -0.026 | 30.971 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 95 | GLY | 0 | -0.046 | -0.015 | 36.063 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 96 | LYS | 1 | 0.810 | 0.901 | 38.122 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 97 | GLY | 0 | 0.045 | 0.035 | 39.660 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 98 | ASP | -1 | -0.832 | -0.913 | 38.376 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 99 | ALA | 0 | 0.037 | 0.035 | 33.433 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 100 | LEU | 0 | -0.050 | -0.036 | 32.788 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 101 | THR | 0 | -0.065 | -0.053 | 34.789 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 102 | LEU | 0 | -0.042 | -0.004 | 33.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 103 | PRO | 0 | 0.010 | 0.006 | 30.120 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 104 | ARG | 1 | 0.884 | 0.923 | 27.798 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 105 | LEU | 0 | 0.010 | -0.001 | 22.671 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 106 | THR | 0 | -0.043 | -0.017 | 20.587 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 107 | LEU | 0 | -0.019 | -0.009 | 19.337 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 108 | VAL | 0 | 0.023 | 0.004 | 15.230 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 109 | GLY | 0 | 0.049 | 0.023 | 14.816 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 110 | ARG | 1 | 0.931 | 0.976 | 11.332 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 111 | ALA | 0 | 0.017 | 0.016 | 17.169 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 112 | ASP | -1 | -0.774 | -0.848 | 18.407 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 113 | ARG | 1 | 0.915 | 0.950 | 21.140 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 114 | ILE | 0 | -0.012 | -0.002 | 24.444 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 115 | GLY | 0 | 0.033 | 0.019 | 26.568 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 116 | PRO | 0 | 0.011 | -0.022 | 28.042 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 117 | ASP | -1 | -0.870 | -0.929 | 31.297 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 118 | GLU | -1 | -0.871 | -0.926 | 26.966 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 119 | VAL | 0 | -0.021 | -0.011 | 31.175 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 120 | PRO | 0 | 0.019 | 0.006 | 33.181 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 121 | LEU | 0 | 0.041 | 0.024 | 31.818 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 122 | ALA | 0 | 0.022 | 0.013 | 30.888 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 123 | ILE | 0 | 0.011 | -0.002 | 32.840 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 124 | ALA | 0 | 0.008 | 0.000 | 36.125 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 125 | ARG | 1 | 0.995 | 0.987 | 29.684 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 126 | TYR | 0 | -0.014 | 0.006 | 32.456 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 127 | ILE | 0 | -0.010 | -0.009 | 35.403 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 128 | ALA | 0 | -0.052 | -0.016 | 37.812 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 129 | ARG | 1 | 0.907 | 0.958 | 31.698 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 130 | TYR | 0 | -0.031 | -0.016 | 33.448 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 131 | PRO | 0 | 0.027 | 0.013 | 39.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 132 | LYS | 1 | 0.983 | 0.959 | 42.408 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 133 | ALA | 0 | 0.038 | 0.026 | 38.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 134 | LYS | 1 | 0.873 | 0.939 | 40.434 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 135 | LEU | 0 | -0.012 | 0.010 | 43.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 136 | TYR | 0 | 0.026 | -0.006 | 36.981 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 137 | LEU | 0 | 0.005 | 0.001 | 35.934 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 138 | SER | 0 | -0.031 | -0.008 | 39.192 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 139 | LEU | 0 | -0.043 | -0.007 | 40.783 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 140 | PRO | 0 | 0.004 | -0.021 | 39.702 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 141 | ASP | -1 | -0.851 | -0.937 | 33.765 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 142 | THR | 0 | -0.013 | 0.028 | 34.513 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 143 | ARG | 1 | 0.883 | 0.958 | 28.579 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 144 | LEU | 0 | 0.020 | 0.003 | 29.593 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 145 | TYR | 0 | 0.008 | -0.005 | 24.389 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 146 | ARG | 1 | 0.830 | 0.892 | 22.126 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 147 | LEU | 0 | -0.048 | -0.020 | 18.924 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 148 | ARG | 1 | 0.838 | 0.897 | 13.170 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 149 | THR | 0 | -0.012 | -0.022 | 16.256 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 150 | GLU | -1 | -0.923 | -0.982 | 10.992 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 151 | GLY | 0 | -0.005 | -0.007 | 12.275 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 152 | VAL | 0 | -0.013 | 0.003 | 14.603 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 153 | GLN | 0 | -0.017 | -0.012 | 18.053 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 154 | ILE | 0 | 0.009 | 0.018 | 20.636 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 155 | ASN | 0 | -0.024 | -0.019 | 24.146 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 156 | GLY | 0 | 0.086 | 0.073 | 27.008 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 157 | GLY | 0 | 0.007 | -0.053 | 29.721 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 158 | PRO | 0 | -0.005 | -0.016 | 31.682 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 159 | ALA | 0 | 0.022 | 0.014 | 33.964 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 160 | ARG | 1 | 0.855 | 0.929 | 28.080 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 161 | ASN | 0 | 0.001 | 0.004 | 24.577 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 162 | ALA | 0 | 0.025 | 0.013 | 23.366 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 163 | SER | 0 | -0.023 | -0.013 | 22.708 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 164 | ASN | 0 | -0.025 | -0.023 | 16.632 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 165 | ILE | 0 | 0.002 | 0.021 | 18.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 166 | THR | 0 | 0.017 | 0.018 | 14.242 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 167 | PRO | 0 | 0.051 | -0.005 | 13.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 168 | ALA | 0 | -0.048 | -0.031 | 15.907 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 169 | ASP | -1 | -0.811 | -0.902 | 17.625 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 170 | LEU | 0 | -0.070 | -0.047 | 19.940 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 171 | ARG | 1 | 0.935 | 0.978 | 16.274 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 172 | THR | 0 | -0.040 | -0.017 | 22.165 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 173 | ASP | -1 | -0.861 | -0.923 | 23.816 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 174 | LEU | 0 | 0.013 | -0.014 | 24.945 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 175 | SER | 0 | 0.004 | 0.011 | 24.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 176 | GLY | 0 | -0.019 | 0.001 | 27.117 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 177 | ALA | 0 | 0.016 | 0.006 | 30.291 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 178 | GLU | -1 | -0.860 | -0.940 | 30.255 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 179 | GLU | -1 | -0.870 | -0.921 | 33.011 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 180 | LEU | 0 | -0.038 | -0.015 | 33.830 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 181 | MET | 0 | -0.042 | -0.023 | 30.924 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 182 | ALA | 0 | -0.026 | -0.001 | 34.320 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 183 | ALA | 0 | 0.003 | 0.004 | 36.881 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 184 | ALA | 0 | 0.010 | 0.011 | 35.903 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 185 | GLU | -1 | -0.890 | -0.951 | 36.840 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 186 | SER | 0 | 0.015 | -0.002 | 39.313 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 187 | GLU | -1 | -0.780 | -0.871 | 40.819 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 188 | ALA | 0 | 0.028 | 0.025 | 39.722 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 189 | THR | 0 | -0.067 | -0.039 | 41.864 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 190 | ARG | 1 | 0.802 | 0.864 | 44.803 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 191 | LEU | 0 | 0.019 | 0.013 | 42.794 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 192 | ASN | 0 | -0.036 | -0.007 | 42.419 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 193 | ALA | 0 | -0.045 | -0.019 | 46.594 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 194 | ILE | 0 | 0.007 | 0.026 | 49.219 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 195 | LYS | 1 | 0.978 | 0.971 | 50.338 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 196 | GLY | 0 | -0.061 | -0.036 | 50.985 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 197 | GLU | -1 | -0.844 | -0.929 | 47.444 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 198 | ALA | 0 | 0.044 | 0.023 | 44.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 199 | SER | 0 | -0.037 | -0.025 | 44.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 200 | ARG | 1 | 0.938 | 0.964 | 46.609 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 201 | LEU | 0 | 0.054 | 0.028 | 42.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 202 | ALA | 0 | 0.031 | 0.011 | 41.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 203 | VAL | 0 | -0.071 | -0.033 | 42.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 204 | LEU | 0 | 0.003 | 0.008 | 42.961 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 205 | ALA | 0 | -0.054 | -0.014 | 38.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 206 | GLY | 0 | -0.007 | 0.018 | 39.585 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 207 | ALA | 0 | -0.030 | -0.007 | 41.353 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 208 | LYS | 1 | 0.956 | 0.966 | 43.060 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 209 | THR | 0 | 0.057 | 0.027 | 46.239 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 210 | GLY | 0 | 0.055 | 0.031 | 47.905 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 211 | ARG | 1 | 0.815 | 0.900 | 48.222 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 212 | TRP | 0 | 0.013 | -0.002 | 40.319 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 213 | LYS | 1 | 0.871 | 0.937 | 42.791 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 214 | ILE | 0 | 0.041 | 0.014 | 38.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 215 | THR | 0 | -0.095 | -0.051 | 36.424 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 216 | SER | 0 | 0.065 | 0.028 | 32.643 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 217 | ILE | 0 | -0.022 | 0.010 | 35.544 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 218 | ASP | -1 | -0.761 | -0.853 | 30.487 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 219 | PRO | 0 | 0.067 | 0.014 | 29.877 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 220 | ASP | -1 | -0.794 | -0.871 | 28.377 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 221 | GLY | 0 | -0.014 | -0.018 | 31.958 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 222 | ILE | 0 | -0.035 | 0.001 | 34.628 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 223 | ASP | -1 | -0.773 | -0.842 | 32.288 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 224 | LEU | 0 | -0.026 | -0.038 | 35.758 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 225 | ALA | 0 | 0.020 | 0.009 | 38.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 226 | SER | 0 | 0.011 | 0.018 | 40.064 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 227 | ALA | 0 | 0.003 | -0.004 | 41.925 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 228 | SER | 0 | -0.026 | -0.015 | 42.655 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 229 | ASP | -1 | -0.883 | -0.935 | 39.598 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 230 | LEU | 0 | -0.036 | -0.013 | 34.261 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 231 | ALA | 0 | 0.003 | 0.001 | 37.618 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 232 | ARG | 1 | 0.808 | 0.866 | 31.015 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 233 | LEU | 0 | -0.028 | -0.003 | 35.834 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 234 | TRP | 0 | -0.049 | -0.028 | 28.836 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 235 | PHE | 0 | -0.033 | -0.008 | 35.031 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 236 | ALA | 0 | -0.042 | -0.028 | 35.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 237 | GLU | -1 | -0.946 | -0.968 | 35.105 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 238 | ARG | 1 | 0.800 | 0.904 | 28.105 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 239 | VAL | 0 | -0.050 | -0.025 | 33.529 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 240 | GLU | -1 | -0.833 | -0.934 | 31.331 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 241 | THR | 0 | 0.026 | 0.000 | 34.956 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 242 | LEU | 0 | 0.055 | 0.030 | 38.321 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 243 | LYS | 1 | 0.953 | 0.974 | 41.210 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 244 | GLN | 0 | 0.078 | 0.026 | 37.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 245 | PHE | 0 | 0.072 | 0.039 | 38.951 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 246 | GLU | -1 | -0.891 | -0.953 | 40.684 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 247 | LYS | 1 | 0.746 | 0.882 | 43.378 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 248 | ALA | 0 | 0.086 | 0.044 | 40.368 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 249 | LEU | 0 | 0.011 | -0.001 | 42.312 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 250 | ALA | 0 | -0.040 | -0.010 | 44.060 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 251 | GLN | 0 | 0.056 | 0.010 | 41.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 252 | LEU | 0 | -0.016 | 0.001 | 40.747 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 253 | LEU | 0 | -0.048 | -0.013 | 45.269 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 254 | LYS | 1 | 0.803 | 0.916 | 48.212 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |