![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 17ZRZ
Calculation Name: 2IEE-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2IEE
Chain ID: A
UniProt ID: P42400
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 | 251 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3134599.18083 |
---|---|
FMO2-HF: Nuclear repulsion | 3037307.048991 |
FMO2-HF: Total energy | -97292.131839 |
FMO2-MP2: Total energy | -97576.631167 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030923/ligand_interaction/ligand_F030923.png)
Ligand Interaction
![ligand interaction](./Kdata/F030923/ligand_interaction/ligand_interaction_F030923.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:12:THR)
Summations of interaction energy for
fragment #1(A:12:THR)
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. |
-20.135 | -33.988 | 36.076 | -13.343 | -8.88 | -0.005 |
Interaction energy analysis for fragmet #1(A:12:THR)
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 | 14 | TRP | 0 | 0.047 | 0.006 | 3.417 | -1.890 | 0.476 | -0.003 | -1.225 | -1.137 | 0.004 |
4 | A | 15 | GLU | -1 | -0.877 | -0.951 | 7.013 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 16 | GLN | 0 | -0.002 | -0.005 | 1.830 | -9.773 | -28.709 | 35.963 | -11.092 | -5.935 | -0.013 |
6 | A | 17 | ILE | 0 | -0.038 | -0.014 | 4.141 | 0.030 | 0.237 | -0.001 | -0.018 | -0.188 | 0.000 |
7 | A | 18 | LYS | 1 | 0.919 | 0.951 | 6.627 | 0.937 | 0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 19 | ASP | -1 | -0.962 | -0.973 | 8.194 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | LYS | 1 | 0.940 | 0.980 | 4.554 | 2.967 | 3.016 | -0.001 | 0.000 | -0.047 | 0.000 |
10 | A | 21 | GLY | 0 | 0.036 | 0.031 | 9.518 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | LYS | 1 | 0.850 | 0.910 | 9.763 | 0.845 | 0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | ILE | 0 | 0.027 | 0.030 | 7.971 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | VAL | 0 | -0.022 | -0.016 | 7.714 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | VAL | 0 | -0.031 | -0.027 | 8.925 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | ALA | 0 | 0.023 | 0.020 | 11.602 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | THR | 0 | 0.021 | 0.015 | 13.682 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | SER | 0 | -0.026 | -0.028 | 17.303 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | GLY | 0 | 0.042 | 0.035 | 20.635 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | THR | 0 | -0.034 | -0.018 | 23.025 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | LEU | 0 | -0.015 | -0.005 | 22.720 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | TYR | 0 | 0.025 | 0.045 | 26.237 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | PRO | 0 | 0.000 | 0.000 | 28.668 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | THR | 0 | 0.016 | -0.031 | 22.964 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | SER | 0 | -0.028 | -0.048 | 20.378 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | TYR | 0 | -0.025 | 0.005 | 23.268 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | HIS | 0 | 0.056 | 0.019 | 23.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | ASP | -1 | -0.875 | -0.908 | 27.164 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | THR | 0 | 0.040 | 0.010 | 29.922 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | ASP | -1 | -0.983 | -0.970 | 32.634 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | SER | 0 | -0.124 | -0.100 | 32.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | GLY | 0 | 0.007 | 0.007 | 34.072 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | SER | 0 | -0.070 | -0.028 | 29.634 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | ASP | -1 | -0.860 | -0.930 | 28.557 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | LYS | 1 | 0.891 | 0.945 | 23.965 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | LEU | 0 | -0.008 | 0.004 | 19.147 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | THR | 0 | -0.043 | -0.057 | 23.039 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | GLY | 0 | 0.045 | 0.012 | 23.768 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | TYR | 0 | -0.058 | -0.046 | 23.737 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | GLU | -1 | -0.755 | -0.838 | 18.480 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | VAL | 0 | 0.016 | 0.020 | 19.034 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | GLU | -1 | -0.822 | -0.918 | 19.396 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | VAL | 0 | -0.025 | 0.000 | 19.299 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | VAL | 0 | 0.018 | 0.005 | 14.435 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | ARG | 1 | 0.811 | 0.914 | 16.514 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | GLU | -1 | -0.872 | -0.939 | 18.186 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | ALA | 0 | 0.037 | 0.005 | 16.595 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | ALA | 0 | -0.005 | -0.017 | 14.151 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | LYS | 1 | 0.962 | 0.996 | 15.316 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | ARG | 1 | 0.728 | 0.862 | 18.433 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | LEU | 0 | -0.089 | -0.039 | 13.140 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | GLY | 0 | -0.023 | -0.005 | 15.100 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | LEU | 0 | -0.067 | -0.023 | 10.833 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | LYS | 1 | 0.940 | 0.973 | 13.738 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | VAL | 0 | 0.010 | -0.004 | 13.036 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | GLU | -1 | -0.984 | -0.998 | 11.694 | -0.738 | -0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | PHE | 0 | 0.010 | -0.002 | 12.837 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | LYS | 1 | 0.891 | 0.952 | 12.134 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | GLU | -1 | -0.810 | -0.915 | 15.174 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | MET | 0 | -0.030 | -0.005 | 13.050 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | GLY | 0 | 0.053 | 0.025 | 18.667 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | ILE | 0 | 0.040 | -0.005 | 18.787 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | ASP | -1 | -0.920 | -0.957 | 18.447 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | GLY | 0 | 0.016 | 0.016 | 16.148 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | MET | 0 | -0.026 | -0.004 | 14.195 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | LEU | 0 | 0.007 | -0.007 | 12.603 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | THR | 0 | 0.007 | 0.000 | 11.418 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | ALA | 0 | 0.035 | 0.020 | 10.297 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | VAL | 0 | -0.006 | 0.006 | 8.012 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | ASN | 0 | -0.018 | -0.022 | 6.444 | 0.915 | 0.915 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | SER | 0 | -0.105 | -0.046 | 6.472 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | GLY | 0 | -0.019 | -0.005 | 4.035 | -0.213 | -0.069 | 0.000 | -0.041 | -0.103 | 0.000 |
72 | A | 83 | GLN | 0 | -0.060 | -0.010 | 4.694 | -1.271 | -1.187 | -0.001 | -0.007 | -0.076 | 0.000 |
73 | A | 84 | VAL | 0 | -0.014 | -0.009 | 7.529 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | ASP | -1 | -0.818 | -0.911 | 4.191 | -2.722 | -2.444 | -0.001 | -0.043 | -0.235 | 0.000 |
75 | A | 86 | ALA | 0 | -0.064 | -0.051 | 5.908 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | ALA | 0 | -0.006 | 0.006 | 9.270 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | ALA | 0 | -0.007 | -0.004 | 12.797 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | ASN | 0 | 0.048 | 0.021 | 15.978 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | ASP | -1 | -0.835 | -0.918 | 19.063 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | ILE | 0 | -0.047 | -0.011 | 16.208 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | ASP | -1 | -0.835 | -0.915 | 20.129 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | VAL | 0 | -0.036 | -0.007 | 19.556 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | THR | 0 | -0.023 | -0.018 | 20.359 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | LYS | 1 | 1.051 | 0.998 | 20.393 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | ASP | -1 | -0.859 | -0.919 | 20.415 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | ARG | 1 | 0.873 | 0.930 | 17.234 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | GLU | -1 | -0.931 | -0.967 | 15.933 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | GLU | -1 | -0.931 | -0.964 | 15.977 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | LYS | 1 | 0.824 | 0.919 | 13.997 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | PHE | 0 | -0.056 | -0.032 | 10.544 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | ALA | 0 | -0.020 | 0.001 | 9.965 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | PHE | 0 | 0.041 | 0.019 | 12.027 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | SER | 0 | 0.005 | 0.018 | 14.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | THR | 0 | -0.033 | -0.031 | 15.893 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | PRO | 0 | -0.011 | -0.020 | 19.308 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | TYR | 0 | -0.049 | -0.056 | 17.286 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | LYS | 1 | 0.831 | 0.911 | 22.826 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | TYR | 0 | -0.061 | -0.024 | 25.265 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | SER | 0 | -0.028 | -0.058 | 28.066 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 111 | TYR | 0 | 0.011 | -0.002 | 30.568 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 112 | GLY | 0 | 0.020 | 0.031 | 32.822 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 113 | THR | 0 | -0.015 | -0.033 | 34.940 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | ALA | 0 | 0.026 | 0.011 | 38.429 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | ILE | 0 | -0.032 | 0.017 | 40.337 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 116 | VAL | 0 | -0.027 | -0.010 | 43.057 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 117 | ARG | 1 | 0.822 | 0.894 | 46.763 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 118 | LYS | 1 | 0.909 | 0.952 | 49.367 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 119 | ASP | -1 | -0.864 | -0.930 | 50.880 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 120 | ASP | -1 | -0.799 | -0.906 | 53.692 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 121 | LEU | 0 | -0.021 | -0.022 | 48.904 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 122 | SER | 0 | -0.026 | -0.035 | 48.886 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 123 | GLY | 0 | -0.042 | -0.022 | 51.493 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 124 | ILE | 0 | -0.062 | -0.024 | 46.890 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 125 | LYS | 1 | 0.931 | 0.974 | 50.191 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 126 | THR | 0 | 0.028 | 0.009 | 46.849 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 127 | LEU | 0 | 0.074 | 0.027 | 40.479 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 128 | LYS | 1 | 0.976 | 0.995 | 44.996 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 129 | ASP | -1 | -0.878 | -0.934 | 47.692 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 130 | LEU | 0 | 0.005 | -0.006 | 42.700 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 131 | LYS | 1 | 0.965 | 0.998 | 47.269 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 132 | GLY | 0 | -0.090 | -0.052 | 49.266 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 133 | LYS | 1 | 0.868 | 0.941 | 47.883 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 134 | LYS | 1 | 0.845 | 0.931 | 47.826 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 135 | ALA | 0 | 0.038 | 0.017 | 42.471 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 136 | ALA | 0 | 0.025 | 0.009 | 42.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 137 | GLY | 0 | 0.042 | 0.008 | 38.368 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 138 | ALA | 0 | -0.028 | -0.011 | 33.683 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 139 | ALA | 0 | 0.095 | 0.041 | 35.773 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | THR | 0 | -0.017 | -0.008 | 31.454 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | THR | 0 | 0.002 | 0.004 | 30.979 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | VAL | 0 | 0.069 | 0.017 | 30.428 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 143 | TYR | 0 | 0.039 | 0.007 | 30.234 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 144 | MET | 0 | 0.014 | 0.020 | 35.050 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 145 | GLU | -1 | -0.853 | -0.909 | 34.495 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 146 | VAL | 0 | -0.013 | -0.001 | 35.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 147 | ALA | 0 | 0.026 | -0.006 | 38.129 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 148 | ARG | 1 | 0.830 | 0.919 | 36.374 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 149 | LYS | 1 | 0.918 | 0.990 | 38.788 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 150 | TYR | 0 | -0.064 | -0.036 | 40.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 151 | GLY | 0 | -0.017 | -0.012 | 44.475 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 152 | ALA | 0 | -0.030 | 0.001 | 44.155 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 153 | LYS | 1 | 0.882 | 0.935 | 45.411 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 154 | GLU | -1 | -0.847 | -0.936 | 39.851 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 155 | VAL | 0 | -0.067 | -0.036 | 43.996 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 156 | ILE | 0 | 0.012 | 0.008 | 41.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 157 | TYR | 0 | -0.106 | -0.102 | 41.775 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 158 | ASP | -1 | -0.967 | -0.965 | 41.972 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 159 | ASN | 0 | 0.052 | 0.004 | 38.756 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 160 | ALA | 0 | -0.039 | 0.001 | 40.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 161 | THR | 0 | 0.077 | 0.031 | 39.426 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 162 | ASN | 0 | 0.019 | -0.012 | 35.501 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 163 | GLU | -1 | -0.856 | -0.929 | 39.746 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 164 | GLN | 0 | -0.044 | -0.017 | 43.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 165 | TYR | 0 | 0.018 | -0.002 | 38.702 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 166 | LEU | 0 | -0.023 | -0.007 | 40.963 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 167 | LYS | 1 | 0.968 | 0.984 | 44.549 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 168 | ASP | -1 | -0.773 | -0.835 | 46.954 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 169 | VAL | 0 | -0.005 | 0.024 | 44.979 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 170 | ALA | 0 | -0.014 | -0.005 | 48.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 171 | ASN | 0 | -0.024 | -0.022 | 50.479 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 172 | GLY | 0 | 0.008 | 0.024 | 51.713 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 173 | ARG | 1 | 0.815 | 0.900 | 49.204 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 174 | THR | 0 | -0.022 | -0.016 | 46.369 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 175 | ASP | -1 | -0.824 | -0.902 | 47.875 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 176 | VAL | 0 | 0.021 | 0.025 | 43.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 177 | ILE | 0 | 0.006 | 0.024 | 39.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 178 | LEU | 0 | -0.004 | 0.000 | 37.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 179 | ASN | 0 | 0.020 | 0.005 | 33.301 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 180 | ASP | -1 | -0.752 | -0.850 | 30.713 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 181 | TYR | 0 | 0.034 | 0.016 | 33.114 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 182 | TYR | 0 | 0.040 | 0.009 | 30.971 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 183 | LEU | 0 | -0.005 | 0.012 | 30.070 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 184 | GLN | 0 | 0.004 | 0.009 | 33.775 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 185 | THR | 0 | -0.063 | -0.042 | 35.858 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 186 | LEU | 0 | -0.007 | -0.007 | 32.859 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 187 | ALA | 0 | -0.007 | 0.007 | 37.312 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 188 | LEU | 0 | -0.018 | -0.020 | 39.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 189 | ALA | 0 | -0.043 | -0.020 | 39.668 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 190 | ALA | 0 | -0.018 | 0.003 | 39.897 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 191 | PHE | 0 | -0.043 | -0.015 | 41.172 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 192 | PRO | 0 | -0.003 | 0.001 | 44.999 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 193 | ASP | -1 | -0.942 | -0.972 | 47.063 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 194 | LEU | 0 | -0.003 | 0.003 | 46.234 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 195 | ASN | 0 | -0.013 | -0.007 | 49.456 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 196 | ILE | 0 | -0.006 | -0.014 | 43.841 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 197 | THR | 0 | 0.001 | -0.008 | 45.408 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 198 | ILE | 0 | -0.002 | 0.008 | 39.274 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 199 | HIS | 0 | -0.049 | -0.040 | 43.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 200 | PRO | 0 | 0.002 | -0.004 | 43.581 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 201 | ASP | -1 | -0.910 | -0.966 | 44.795 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 202 | ILE | 0 | -0.089 | -0.032 | 40.925 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 203 | LYS | 1 | 0.941 | 0.977 | 38.147 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 204 | TYR | 0 | -0.041 | -0.027 | 35.576 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 205 | MET | 0 | -0.016 | 0.001 | 31.051 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 206 | PRO | 0 | 0.035 | 0.017 | 31.155 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 207 | ASN | 0 | -0.011 | 0.006 | 26.785 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 208 | LYS | 1 | 0.979 | 0.979 | 23.320 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 209 | GLN | 0 | -0.007 | 0.001 | 21.182 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 210 | ALA | 0 | -0.050 | -0.025 | 17.981 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 211 | LEU | 0 | 0.023 | 0.025 | 11.633 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 212 | VAL | 0 | 0.008 | 0.008 | 12.381 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 213 | MET | 0 | 0.012 | 0.016 | 7.757 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 214 | LYS | 1 | 1.045 | 1.020 | 3.375 | -8.508 | -7.355 | 0.039 | -0.492 | -0.701 | 0.004 |
204 | A | 215 | LYS | 1 | 1.002 | 1.003 | 7.235 | -0.647 | -0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 216 | SER | 0 | 0.014 | 0.006 | 4.440 | -0.173 | -0.131 | -0.001 | -0.008 | -0.033 | 0.000 |
206 | A | 217 | ASN | 0 | -0.067 | -0.023 | 3.413 | -0.134 | 0.626 | 0.082 | -0.417 | -0.425 | 0.000 |
207 | A | 218 | ALA | 0 | 0.079 | 0.029 | 5.926 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 219 | ALA | 0 | -0.018 | -0.007 | 7.542 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 220 | LEU | 0 | 0.014 | 0.008 | 6.133 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 221 | GLN | 0 | 0.008 | -0.020 | 9.056 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 222 | LYS | 1 | 0.856 | 0.934 | 11.447 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 223 | LYS | 1 | 0.962 | 0.989 | 11.926 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 224 | MET | 0 | 0.057 | 0.022 | 11.823 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 225 | ASN | 0 | 0.042 | 0.016 | 14.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 226 | GLU | -1 | -0.956 | -0.978 | 16.826 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 227 | ALA | 0 | 0.052 | 0.034 | 17.102 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 228 | LEU | 0 | 0.042 | 0.014 | 17.227 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 229 | LYS | 1 | 0.929 | 0.967 | 20.122 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 230 | GLU | -1 | -0.909 | -0.951 | 22.089 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 231 | MET | 0 | -0.014 | 0.006 | 21.029 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 232 | SER | 0 | -0.052 | -0.021 | 24.278 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 233 | LYS | 1 | 0.878 | 0.929 | 26.044 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 234 | ASP | -1 | -0.772 | -0.835 | 26.870 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 235 | GLY | 0 | 0.004 | 0.006 | 29.002 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 236 | SER | 0 | -0.047 | -0.064 | 25.469 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 237 | LEU | 0 | 0.012 | 0.008 | 22.401 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 238 | THR | 0 | -0.011 | -0.027 | 26.266 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 239 | LYS | 1 | 0.902 | 0.951 | 29.265 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 240 | LEU | 0 | 0.043 | 0.019 | 23.853 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 241 | SER | 0 | 0.012 | 0.009 | 27.978 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 242 | LYS | 1 | 0.875 | 0.951 | 29.210 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 243 | GLN | 0 | -0.020 | 0.004 | 29.525 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 244 | PHE | 0 | 0.002 | 0.001 | 26.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 245 | PHE | 0 | 0.018 | 0.002 | 27.325 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 246 | ASN | 0 | 0.022 | 0.011 | 32.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 247 | LYS | 1 | 0.885 | 0.921 | 35.078 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 248 | ALA | 0 | 0.042 | 0.045 | 34.062 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 249 | ASP | -1 | -0.788 | -0.876 | 30.335 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 250 | VAL | 0 | 0.037 | 0.014 | 27.171 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 251 | SER | 0 | -0.056 | -0.040 | 26.345 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 252 | LYS | 1 | 0.910 | 0.955 | 27.475 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 253 | LYS | 1 | 0.957 | 0.974 | 30.117 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 254 | ILE | 0 | 0.006 | 0.008 | 31.397 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 255 | ASP | -1 | -0.982 | -0.980 | 34.881 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 256 | ALA | 0 | -0.007 | -0.012 | 37.135 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 257 | ASP | -1 | -0.943 | -0.961 | 38.192 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 258 | VAL | 0 | -0.048 | -0.026 | 34.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 259 | GLN | 0 | 0.030 | 0.016 | 37.581 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 260 | ASP | -1 | -0.903 | -0.956 | 33.642 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 261 | VAL | 0 | -0.056 | -0.045 | 34.941 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 262 | ASP | -1 | -0.931 | -0.958 | 33.495 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |