![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 76JRK
Calculation Name: 4R9Z-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4R9Z
Chain ID: A
UniProt ID: Q73Z74
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 | 251 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3221800.465616 |
---|---|
FMO2-HF: Nuclear repulsion | 3125051.217556 |
FMO2-HF: Total energy | -96749.24806 |
FMO2-MP2: Total energy | -97031.779567 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032554/ligand_interaction/ligand_F032554.png)
Ligand Interaction
![ligand interaction](./Kdata/F032554/ligand_interaction/ligand_interaction_F032554.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:SER)
Summations of interaction energy for
fragment #1(A:4:SER)
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. |
-22.297 | -10.704 | 2.587 | -6.001 | -8.176 | -0.022 |
Interaction energy analysis for fragmet #1(A:4:SER)
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 | GLY | 0 | 0.008 | 0.012 | 3.410 | -4.217 | -1.465 | -0.007 | -1.398 | -1.347 | 0.006 |
4 | A | 7 | ASP | -1 | -0.845 | -0.931 | 2.431 | -14.059 | -10.223 | 1.396 | -2.429 | -2.803 | -0.030 |
5 | A | 8 | VAL | 0 | -0.040 | -0.027 | 3.199 | 0.926 | 1.386 | 0.013 | -0.155 | -0.318 | -0.001 |
6 | A | 9 | LEU | 0 | -0.020 | -0.028 | 5.627 | 0.820 | 0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | ALA | 0 | 0.010 | 0.017 | 7.987 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | THR | 0 | -0.045 | -0.023 | 7.873 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | LEU | 0 | -0.043 | -0.014 | 9.472 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | GLU | -1 | -0.839 | -0.869 | 11.844 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | LEU | 0 | -0.070 | -0.034 | 14.444 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLU | -1 | -0.892 | -0.938 | 16.791 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | ARG | 1 | 0.828 | 0.906 | 19.636 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | VAL | 0 | 0.050 | 0.022 | 22.931 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | GLY | 0 | 0.010 | -0.001 | 25.592 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | GLN | 0 | -0.004 | 0.003 | 27.115 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | TRP | 0 | -0.002 | -0.013 | 27.442 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | ARG | 1 | 0.883 | 0.936 | 25.134 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | PHE | 0 | 0.000 | -0.001 | 20.074 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | VAL | 0 | 0.053 | 0.043 | 18.524 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | GLY | 0 | 0.010 | 0.014 | 15.690 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | GLN | 0 | 0.043 | 0.020 | 12.644 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | GLN | 0 | -0.030 | -0.031 | 11.463 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | LEU | 0 | 0.029 | 0.018 | 4.950 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | PRO | 0 | 0.023 | -0.001 | 7.385 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | ALA | 0 | 0.003 | 0.010 | 8.353 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | PRO | 0 | 0.021 | 0.001 | 10.747 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ALA | 0 | 0.018 | 0.005 | 13.538 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | ASN | 0 | -0.038 | -0.011 | 14.689 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | HIS | 0 | -0.033 | -0.013 | 15.036 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | ILE | 0 | -0.015 | 0.005 | 12.597 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LEU | 0 | 0.005 | 0.006 | 9.312 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | GLY | 0 | 0.075 | 0.023 | 12.837 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | GLY | 0 | 0.032 | -0.002 | 12.457 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | HIS | 1 | 0.854 | 0.936 | 8.408 | 1.035 | 1.035 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ILE | 0 | 0.030 | 0.012 | 11.222 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | SER | 0 | 0.029 | 0.000 | 14.625 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | ALA | 0 | 0.005 | 0.016 | 12.357 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | GLN | 0 | 0.008 | -0.006 | 12.563 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | ALA | 0 | 0.022 | 0.011 | 15.052 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | LEU | 0 | 0.001 | 0.002 | 17.460 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | LEU | 0 | 0.031 | 0.029 | 13.894 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ALA | 0 | -0.003 | 0.003 | 18.197 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | ALA | 0 | -0.003 | -0.009 | 20.525 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | SER | 0 | 0.023 | -0.012 | 20.721 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | ARG | 1 | 0.779 | 0.891 | 18.244 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | THR | 0 | -0.097 | -0.050 | 23.196 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | ALA | 0 | -0.011 | 0.008 | 25.682 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ALA | 0 | -0.001 | 0.002 | 26.468 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | GLY | 0 | 0.014 | 0.006 | 26.868 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | ARG | 1 | 0.799 | 0.897 | 26.802 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | GLU | -1 | -0.757 | -0.847 | 23.391 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | PRO | 0 | -0.005 | -0.002 | 21.054 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | HIS | 0 | 0.063 | 0.033 | 23.955 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | SER | 0 | -0.060 | -0.025 | 24.465 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | VAL | 0 | -0.006 | -0.010 | 20.149 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | HIS | 0 | 0.028 | 0.045 | 23.301 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | THR | 0 | -0.013 | -0.021 | 19.469 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | TYR | 0 | 0.012 | 0.010 | 22.523 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | PHE | 0 | -0.054 | -0.042 | 17.413 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | LEU | 0 | -0.047 | -0.036 | 21.867 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ARG | 1 | 0.921 | 0.954 | 22.929 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | PRO | 0 | 0.016 | 0.020 | 19.775 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | GLY | 0 | 0.039 | 0.012 | 18.345 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | ASP | -1 | -0.763 | -0.865 | 17.490 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | SER | 0 | -0.012 | -0.014 | 12.337 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ARG | 1 | 0.801 | 0.865 | 13.510 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | GLN | 0 | -0.012 | 0.006 | 15.750 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | PRO | 0 | 0.008 | 0.012 | 16.385 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | VAL | 0 | -0.014 | -0.017 | 16.760 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | ASP | -1 | -0.866 | -0.924 | 18.836 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | PHE | 0 | -0.039 | -0.034 | 16.224 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | GLU | -1 | -0.818 | -0.878 | 22.104 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | VAL | 0 | -0.022 | -0.018 | 23.827 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | VAL | 0 | -0.016 | -0.021 | 26.446 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | ASP | -1 | -0.855 | -0.932 | 29.740 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | LEU | 0 | -0.041 | -0.017 | 30.279 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | GLN | 0 | -0.021 | -0.015 | 32.856 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | GLU | -1 | -0.732 | -0.828 | 32.180 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | GLY | 0 | 0.017 | 0.020 | 34.989 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | ARG | 1 | 0.940 | 0.966 | 36.066 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | THR | 0 | -0.036 | -0.024 | 35.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | PHE | 0 | 0.039 | 0.015 | 31.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | SER | 0 | -0.031 | -0.030 | 29.639 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | ALA | 0 | -0.009 | 0.008 | 29.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | ARG | 1 | 0.731 | 0.832 | 26.129 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ARG | 1 | 0.901 | 0.943 | 27.103 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | VAL | 0 | -0.022 | -0.014 | 21.463 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | THR | 0 | -0.016 | -0.026 | 24.279 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | ALA | 0 | -0.006 | 0.005 | 19.936 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ARG | 1 | 0.882 | 0.902 | 22.043 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLN | 0 | 0.019 | 0.016 | 17.965 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | ASP | -1 | -0.830 | -0.924 | 22.930 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ASP | -1 | -0.926 | -0.954 | 26.369 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | LYS | 1 | 0.786 | 0.903 | 23.809 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ILE | 0 | 0.014 | -0.002 | 24.844 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | LEU | 0 | -0.039 | -0.001 | 18.941 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | MET | 0 | 0.011 | 0.006 | 19.247 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | GLU | -1 | -0.823 | -0.870 | 22.315 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | ALA | 0 | -0.003 | 0.001 | 21.860 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | MET | 0 | -0.002 | 0.010 | 23.990 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | SER | 0 | 0.018 | 0.004 | 23.502 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | SER | 0 | -0.006 | -0.004 | 25.618 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | PHE | 0 | 0.004 | -0.012 | 23.180 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | LYS | 1 | 0.897 | 0.955 | 28.091 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | VAL | 0 | 0.046 | 0.030 | 29.120 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | VAL | 0 | 0.065 | 0.027 | 30.063 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ASN | 0 | -0.083 | -0.042 | 32.509 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | SER | 0 | 0.017 | -0.009 | 35.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | ALA | 0 | -0.009 | 0.004 | 35.313 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | ALA | 0 | 0.016 | 0.018 | 35.998 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | ALA | 0 | 0.002 | -0.012 | 34.449 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | GLN | 0 | 0.006 | 0.006 | 35.718 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | VAL | 0 | 0.004 | 0.004 | 37.525 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | VAL | 0 | 0.007 | 0.008 | 32.109 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | TYR | 0 | -0.019 | -0.008 | 33.862 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | GLN | 0 | -0.027 | -0.030 | 27.945 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | PRO | 0 | 0.014 | 0.018 | 28.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | ILE | 0 | 0.031 | 0.010 | 29.749 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | MET | 0 | -0.034 | 0.012 | 24.181 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | PRO | 0 | -0.019 | -0.012 | 25.796 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | GLU | -1 | -0.923 | -0.948 | 26.648 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | ALA | 0 | -0.002 | -0.010 | 23.884 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | PRO | 0 | 0.007 | 0.012 | 24.003 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | SER | 0 | 0.036 | 0.022 | 22.702 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | PRO | 0 | 0.026 | 0.017 | 17.384 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | GLU | -1 | -0.778 | -0.880 | 18.955 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | SER | 0 | -0.077 | -0.033 | 20.340 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | LEU | 0 | -0.061 | -0.016 | 19.605 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 151 | ALA | 0 | -0.031 | -0.006 | 4.417 | 0.220 | 0.342 | 0.000 | -0.040 | -0.082 | 0.000 |
131 | A | 152 | SER | 0 | -0.004 | 0.001 | 3.621 | -1.339 | -0.752 | 0.020 | -0.194 | -0.412 | -0.001 |
132 | A | 153 | LEU | 0 | -0.011 | 0.006 | 4.268 | -0.334 | -0.270 | 0.000 | -0.018 | -0.045 | 0.000 |
133 | A | 154 | ARG | 1 | 1.008 | 0.980 | 3.014 | -5.938 | -4.212 | 0.422 | -0.818 | -1.331 | 0.008 |
134 | A | 155 | TRP | 0 | 0.013 | 0.022 | 2.550 | -0.544 | 1.251 | 0.725 | -1.074 | -1.445 | -0.004 |
135 | A | 156 | PHE | 0 | -0.002 | 0.010 | 3.494 | -0.176 | -0.206 | 0.020 | 0.166 | -0.155 | 0.000 |
136 | A | 157 | GLU | -1 | -0.750 | -0.839 | 6.718 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 158 | ARG | 1 | 0.843 | 0.859 | 9.171 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 159 | ARG | 1 | 0.830 | 0.915 | 12.440 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 160 | THR | 0 | 0.004 | 0.007 | 16.079 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 161 | ILE | 0 | -0.008 | 0.010 | 18.500 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 162 | GLU | -1 | -0.832 | -0.902 | 21.948 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 163 | THR | 0 | -0.060 | -0.051 | 22.686 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 164 | GLU | -1 | -0.859 | -0.898 | 24.885 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 165 | THR | 0 | 0.010 | -0.014 | 26.236 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 166 | VAL | 0 | 0.010 | 0.014 | 28.093 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 167 | PRO | 0 | 0.029 | 0.010 | 29.967 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 168 | PRO | 0 | -0.004 | -0.007 | 29.301 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 169 | ALA | 0 | -0.003 | 0.007 | 26.380 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 170 | ARG | 1 | 0.821 | 0.884 | 25.383 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 171 | VAL | 0 | -0.026 | -0.005 | 20.812 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 172 | PRO | 0 | -0.003 | 0.023 | 20.930 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 173 | MET | 0 | -0.057 | -0.020 | 13.552 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 174 | TRP | 0 | 0.036 | 0.005 | 16.767 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 175 | TRP | 0 | -0.019 | -0.028 | 10.416 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 176 | ARG | 1 | 0.937 | 0.955 | 10.816 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 177 | PRO | 0 | 0.000 | 0.000 | 7.986 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 178 | ASP | -1 | -0.971 | -0.977 | 4.214 | 0.040 | 0.283 | -0.001 | -0.039 | -0.203 | 0.000 |
158 | A | 179 | GLY | 0 | 0.031 | 0.001 | 5.081 | 0.615 | 0.653 | -0.001 | -0.002 | -0.035 | 0.000 |
159 | A | 180 | ARG | 1 | 0.901 | 0.951 | 7.457 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 181 | VAL | 0 | 0.030 | -0.013 | 9.925 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 182 | PRO | 0 | -0.014 | -0.020 | 11.300 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 183 | ASP | -1 | -0.959 | -0.956 | 14.415 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 184 | ASP | -1 | -0.774 | -0.871 | 16.862 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 185 | PRO | 0 | 0.002 | -0.009 | 17.732 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 186 | VAL | 0 | 0.012 | 0.003 | 18.807 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 187 | LEU | 0 | 0.005 | 0.008 | 12.195 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 188 | THR | 0 | -0.012 | -0.014 | 14.282 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 189 | ALA | 0 | 0.014 | 0.015 | 15.326 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 190 | SER | 0 | -0.044 | -0.024 | 14.067 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 191 | LEU | 0 | 0.020 | 0.003 | 9.091 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 192 | VAL | 0 | 0.040 | 0.012 | 12.022 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 193 | ALA | 0 | -0.009 | -0.001 | 14.738 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 194 | TYR | 0 | 0.014 | 0.005 | 6.501 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 195 | MET | 0 | -0.002 | -0.007 | 10.556 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 196 | SER | 0 | -0.048 | -0.018 | 11.716 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 197 | ALA | 0 | 0.037 | 0.017 | 14.226 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 198 | VAL | 0 | -0.016 | -0.009 | 9.526 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 199 | THR | 0 | -0.002 | -0.013 | 12.045 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 200 | LEU | 0 | -0.036 | -0.003 | 14.414 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 201 | THR | 0 | 0.054 | 0.012 | 16.051 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 202 | GLU | -1 | -0.783 | -0.864 | 15.104 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 203 | PRO | 0 | 0.046 | 0.037 | 19.325 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 204 | ALA | 0 | 0.052 | 0.022 | 22.276 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 205 | PHE | 0 | -0.049 | -0.022 | 21.013 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 206 | ALA | 0 | 0.019 | 0.009 | 22.930 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 207 | ALA | 0 | 0.004 | 0.012 | 24.454 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 208 | ARG | 1 | 0.797 | 0.894 | 26.349 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 209 | GLY | 0 | -0.017 | -0.004 | 27.314 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 210 | GLY | 0 | -0.043 | -0.012 | 23.962 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 211 | VAL | 0 | -0.018 | -0.013 | 24.768 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 212 | GLY | 0 | -0.030 | -0.014 | 25.398 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 213 | ALA | 0 | 0.041 | 0.014 | 22.190 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 214 | SER | 0 | -0.020 | -0.025 | 20.370 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 215 | ALA | 0 | -0.007 | 0.002 | 19.962 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 216 | GLN | 0 | -0.053 | -0.035 | 16.040 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 217 | ARG | 1 | 0.908 | 0.969 | 20.502 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 218 | ASP | -1 | -0.820 | -0.906 | 22.637 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 219 | HIS | 0 | 0.011 | 0.006 | 17.948 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 220 | SER | 0 | 0.007 | 0.000 | 21.280 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 221 | VAL | 0 | -0.038 | -0.019 | 18.845 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 222 | TRP | 0 | -0.018 | -0.018 | 22.324 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 223 | PHE | 0 | -0.032 | -0.037 | 18.719 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 224 | HIS | 0 | -0.041 | -0.025 | 24.044 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 225 | GLY | 0 | 0.014 | 0.029 | 25.387 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 226 | ARG | 1 | 0.801 | 0.864 | 21.204 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 227 | ALA | 0 | 0.020 | 0.007 | 17.566 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 228 | VAL | 0 | -0.001 | 0.001 | 18.498 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 229 | LEU | 0 | -0.004 | -0.002 | 12.364 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 230 | SER | 0 | -0.057 | -0.033 | 13.421 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 231 | ASP | -1 | -0.835 | -0.928 | 15.734 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 232 | TRP | 0 | -0.093 | -0.046 | 13.104 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 233 | LEU | 0 | -0.024 | -0.015 | 14.425 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 234 | PHE | 0 | 0.027 | 0.011 | 17.123 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 235 | TYR | 0 | -0.035 | -0.036 | 16.590 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 236 | ASP | -1 | -0.753 | -0.885 | 19.370 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 237 | ARG | 1 | 0.761 | 0.865 | 16.730 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 238 | SER | 0 | 0.019 | 0.011 | 22.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 239 | SER | 0 | -0.039 | -0.035 | 24.570 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 240 | PRO | 0 | -0.033 | -0.015 | 26.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 241 | SER | 0 | 0.060 | 0.025 | 29.434 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 242 | SER | 0 | 0.040 | 0.013 | 29.398 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 243 | ALA | 0 | -0.030 | 0.007 | 31.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 244 | GLY | 0 | 0.031 | 0.017 | 33.441 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 245 | SER | 0 | 0.007 | 0.009 | 29.909 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 246 | LEU | 0 | 0.009 | 0.028 | 27.996 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 247 | ALA | 0 | -0.007 | -0.001 | 25.915 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 248 | LEU | 0 | 0.017 | 0.003 | 26.007 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 249 | ALA | 0 | 0.001 | 0.010 | 22.330 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 250 | SER | 0 | -0.010 | -0.025 | 24.235 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 251 | GLY | 0 | 0.022 | 0.013 | 21.572 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 252 | THR | 0 | -0.046 | -0.013 | 22.630 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 253 | MET | 0 | -0.009 | 0.018 | 15.650 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 254 | PHE | 0 | 0.014 | -0.003 | 20.666 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 255 | ASN | 0 | 0.043 | 0.024 | 19.959 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 256 | ARG | 1 | 0.842 | 0.902 | 19.718 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 257 | THR | 0 | -0.025 | -0.021 | 21.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 258 | GLY | 0 | 0.024 | 0.007 | 24.235 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 259 | GLU | -1 | -0.906 | -0.938 | 24.770 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 260 | LEU | 0 | -0.031 | -0.018 | 24.024 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 261 | VAL | 0 | 0.018 | 0.011 | 19.125 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 262 | CYS | 0 | -0.034 | -0.023 | 19.162 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 263 | THR | 0 | 0.019 | 0.020 | 22.610 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 264 | VAL | 0 | -0.008 | -0.015 | 19.326 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 265 | LYS | 1 | 0.860 | 0.935 | 22.604 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 266 | GLN | 0 | -0.015 | -0.009 | 17.447 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 267 | GLU | -1 | -0.831 | -0.893 | 22.780 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 268 | MET | 0 | -0.083 | -0.030 | 21.223 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 269 | TYR | 0 | 0.031 | 0.005 | 23.685 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 270 | PHE | 0 | -0.025 | -0.029 | 23.156 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 271 | PRO | 0 | -0.028 | -0.013 | 25.367 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 272 | PRO | 0 | -0.001 | 0.014 | 28.495 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |