![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: J2L69
Calculation Name: 4G9Q-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4G9Q
Chain ID: A
UniProt ID: Q930A6
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 238 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2847727.132932 |
---|---|
FMO2-HF: Nuclear repulsion | 2757614.572069 |
FMO2-HF: Total energy | -90112.560864 |
FMO2-MP2: Total energy | -90381.197865 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039886/ligand_interaction/ligand_F039886.png)
Ligand Interaction
![ligand interaction](./Kdata/F039886/ligand_interaction/ligand_interaction_F039886.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:10:GLN)
Summations of interaction energy for
fragment #1(A:10:GLN)
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. |
-18.962 | -12.575 | 6.441 | -3.601 | -9.227 | -0.016 |
Interaction energy analysis for fragmet #1(A:10:GLN)
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 | 12 | PRO | 0 | -0.015 | -0.005 | 3.771 | -0.872 | 0.777 | -0.014 | -0.739 | -0.896 | 0.002 |
4 | A | 13 | ASN | 0 | 0.039 | 0.021 | 6.100 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 14 | VAL | 0 | 0.024 | 0.002 | 5.098 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 15 | GLU | -1 | -0.923 | -0.971 | 7.799 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 16 | GLY | 0 | 0.008 | 0.024 | 11.070 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 17 | ARG | 1 | 0.681 | 0.813 | 7.140 | 0.925 | 0.925 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 18 | ARG | 1 | 0.869 | 0.933 | 12.578 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 19 | PHE | 0 | 0.011 | 0.011 | 14.211 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 20 | SER | 0 | 0.092 | 0.039 | 11.749 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 21 | PRO | 0 | 0.047 | 0.006 | 7.755 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 22 | ASP | -1 | -0.845 | -0.904 | 10.162 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 23 | GLN | 0 | 0.045 | 0.031 | 13.504 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 24 | VAL | 0 | 0.015 | 0.032 | 11.620 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 25 | ARG | 1 | 0.856 | 0.896 | 8.770 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 26 | SER | 0 | -0.086 | -0.040 | 14.162 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 27 | VAL | 0 | -0.015 | -0.003 | 16.820 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 28 | ALA | 0 | 0.006 | -0.008 | 15.859 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 29 | PRO | 0 | 0.042 | 0.020 | 13.069 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 30 | ALA | 0 | -0.002 | -0.004 | 11.911 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 31 | LEU | 0 | 0.043 | 0.027 | 11.555 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 32 | GLU | -1 | -0.749 | -0.838 | 6.903 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 33 | GLN | 0 | 0.020 | 0.008 | 7.298 | 0.813 | 0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 34 | TYR | 0 | -0.022 | -0.024 | 6.556 | 1.410 | 1.410 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 35 | THR | 0 | -0.002 | 0.000 | 6.666 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 36 | GLN | 0 | 0.001 | -0.018 | 2.280 | -8.323 | -6.721 | 2.124 | -1.611 | -2.115 | -0.022 |
28 | A | 37 | GLN | 0 | 0.017 | -0.002 | 2.642 | -4.408 | -0.701 | 1.419 | -2.076 | -3.051 | -0.001 |
29 | A | 38 | ARG | 1 | 0.919 | 0.968 | 3.704 | -4.452 | -4.399 | 0.002 | 0.136 | -0.191 | 0.001 |
30 | A | 39 | LEU | 0 | 0.008 | 0.024 | 6.865 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 40 | TYR | 0 | 0.057 | 0.011 | 3.369 | -1.063 | -0.599 | 0.036 | -0.102 | -0.397 | 0.000 |
32 | A | 41 | GLY | 0 | 0.001 | 0.010 | 2.619 | -2.677 | -2.162 | 2.884 | -1.703 | -1.696 | 0.007 |
33 | A | 42 | ASP | -1 | -0.952 | -0.969 | 3.134 | -1.095 | -2.850 | -0.009 | 2.503 | -0.739 | -0.003 |
34 | A | 43 | VAL | 0 | 0.004 | -0.009 | 5.970 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 44 | TRP | 0 | -0.087 | -0.069 | 6.593 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 45 | GLN | 0 | -0.082 | -0.030 | 4.435 | -0.052 | 0.100 | -0.001 | -0.009 | -0.142 | 0.000 |
37 | A | 46 | ARG | 1 | 0.851 | 0.914 | 7.864 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 47 | PRO | 0 | 0.016 | 0.005 | 10.957 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 48 | GLY | 0 | -0.014 | 0.006 | 13.357 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 49 | LEU | 0 | 0.006 | 0.006 | 15.156 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 50 | ASN | 0 | 0.003 | 0.012 | 14.093 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 51 | ARG | 1 | 0.995 | 0.966 | 9.327 | 1.932 | 1.932 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 52 | ARG | 1 | 0.849 | 0.914 | 12.934 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 53 | ASP | -1 | -0.763 | -0.871 | 16.361 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 54 | ARG | 1 | 0.826 | 0.897 | 11.642 | 1.034 | 1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 55 | SER | 0 | 0.012 | 0.031 | 14.329 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 56 | LEU | 0 | -0.010 | 0.011 | 15.501 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 57 | VAL | 0 | 0.017 | 0.006 | 17.141 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 58 | THR | 0 | -0.031 | -0.027 | 13.928 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 59 | ILE | 0 | 0.009 | 0.003 | 16.803 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 60 | ALA | 0 | 0.009 | 0.004 | 19.400 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 61 | ALA | 0 | 0.018 | 0.011 | 18.720 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 62 | LEU | 0 | -0.029 | -0.017 | 16.171 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 63 | ILE | 0 | -0.019 | -0.003 | 20.448 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 64 | ALA | 0 | 0.003 | 0.001 | 23.939 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 65 | ARG | 1 | 0.823 | 0.898 | 20.471 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 66 | GLY | 0 | -0.070 | -0.026 | 24.284 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 67 | GLU | -1 | -0.855 | -0.910 | 19.877 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 68 | ALA | 0 | 0.042 | 0.009 | 20.583 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 69 | PRO | 0 | 0.041 | 0.015 | 20.493 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 70 | ALA | 0 | 0.000 | 0.011 | 16.179 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 71 | LEU | 0 | 0.018 | 0.002 | 16.545 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 72 | THR | 0 | -0.002 | 0.011 | 17.936 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 73 | TYR | 0 | -0.045 | -0.019 | 8.291 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 74 | TYR | 0 | 0.010 | -0.020 | 10.362 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 75 | ALA | 0 | -0.006 | -0.004 | 15.188 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 76 | ASP | -1 | -0.825 | -0.905 | 14.128 | -1.103 | -1.103 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 77 | GLN | 0 | 0.019 | 0.000 | 10.035 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 78 | ALA | 0 | -0.034 | -0.022 | 13.502 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 79 | LEU | 0 | 0.007 | 0.006 | 16.280 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 80 | GLU | -1 | -0.877 | -0.910 | 12.148 | -1.193 | -1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 81 | ASN | 0 | -0.108 | -0.064 | 11.433 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 82 | GLY | 0 | -0.001 | 0.008 | 14.885 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 83 | VAL | 0 | -0.076 | -0.027 | 17.802 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 84 | LYS | 1 | 0.912 | 0.942 | 20.270 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 85 | PRO | 0 | 0.072 | 0.025 | 23.452 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 86 | SER | 0 | 0.061 | 0.031 | 24.866 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 87 | GLU | -1 | -0.777 | -0.873 | 23.139 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 88 | ILE | 0 | 0.004 | 0.013 | 20.242 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 89 | SER | 0 | 0.013 | 0.002 | 24.263 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 90 | GLU | -1 | -0.745 | -0.839 | 27.851 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 91 | THR | 0 | -0.044 | -0.035 | 23.474 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 92 | ILE | 0 | -0.022 | -0.011 | 25.315 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 93 | THR | 0 | 0.001 | 0.005 | 28.025 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 94 | HIS | 0 | 0.012 | 0.006 | 29.136 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 95 | LEU | 0 | -0.002 | -0.014 | 25.167 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 96 | ALA | 0 | 0.000 | 0.012 | 29.690 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 97 | TYR | 0 | -0.013 | -0.015 | 32.653 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 98 | TYR | 0 | -0.012 | 0.002 | 30.826 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 99 | SER | 0 | -0.046 | -0.019 | 28.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 100 | GLY | 0 | 0.010 | 0.014 | 30.624 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 101 | TRP | 0 | 0.065 | 0.016 | 32.135 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 102 | GLY | 0 | -0.015 | -0.005 | 33.078 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 103 | LYS | 1 | 0.900 | 0.958 | 27.488 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 104 | ALA | 0 | 0.072 | 0.053 | 28.079 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 105 | MET | 0 | 0.006 | 0.005 | 29.341 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 106 | ALA | 0 | -0.038 | -0.011 | 27.493 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 107 | THR | 0 | -0.037 | -0.040 | 25.136 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 108 | VAL | 0 | 0.028 | 0.022 | 25.732 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 109 | GLY | 0 | 0.021 | 0.020 | 27.017 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 110 | PRO | 0 | -0.007 | -0.016 | 21.680 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 111 | VAL | 0 | 0.034 | 0.014 | 22.128 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 112 | SER | 0 | -0.029 | -0.011 | 23.494 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 113 | GLU | -1 | -0.841 | -0.899 | 20.826 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 114 | ALA | 0 | -0.019 | -0.018 | 19.569 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 115 | PHE | 0 | 0.011 | -0.011 | 20.855 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 116 | ALA | 0 | 0.014 | 0.014 | 23.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 117 | LYS | 1 | 0.823 | 0.901 | 18.930 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 118 | ARG | 1 | 0.791 | 0.877 | 15.610 | 0.921 | 0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 119 | GLY | 0 | -0.018 | 0.007 | 21.952 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 120 | ILE | 0 | -0.054 | -0.019 | 23.219 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 121 | GLY | 0 | 0.043 | 0.027 | 26.461 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 122 | GLN | 0 | -0.002 | -0.042 | 30.071 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 123 | ASP | -1 | -0.931 | -0.957 | 32.368 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 124 | GLN | 0 | -0.007 | -0.008 | 27.147 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 125 | LEU | 0 | -0.054 | -0.021 | 28.329 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 126 | ALA | 0 | -0.009 | -0.008 | 30.529 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 127 | ALA | 0 | -0.022 | 0.002 | 32.050 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 128 | VAL | 0 | 0.003 | -0.008 | 35.834 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 129 | GLU | -1 | -0.940 | -0.968 | 38.186 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 130 | SER | 0 | -0.031 | -0.019 | 36.797 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 131 | THR | 0 | -0.011 | -0.016 | 40.014 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 132 | PRO | 0 | 0.020 | 0.023 | 39.229 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 133 | LEU | 0 | -0.047 | -0.028 | 34.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 134 | PRO | 0 | -0.012 | -0.022 | 38.782 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 135 | LEU | 0 | 0.010 | 0.017 | 40.110 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 136 | ASP | -1 | -0.889 | -0.943 | 41.391 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 137 | GLU | -1 | -0.789 | -0.921 | 43.094 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 138 | GLU | -1 | -0.954 | -0.953 | 46.472 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 139 | ALA | 0 | 0.005 | -0.005 | 42.128 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 140 | GLU | -1 | -0.774 | -0.858 | 43.161 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 141 | ALA | 0 | 0.004 | 0.005 | 44.609 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 142 | GLN | 0 | 0.009 | 0.014 | 45.953 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 143 | ARG | 1 | 0.761 | 0.854 | 41.158 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 144 | ALA | 0 | -0.002 | -0.011 | 44.585 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 145 | THR | 0 | -0.014 | -0.015 | 46.980 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 146 | THR | 0 | -0.063 | -0.036 | 45.305 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 147 | VAL | 0 | -0.002 | -0.008 | 43.503 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 148 | GLY | 0 | 0.014 | 0.011 | 46.651 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 149 | ASN | 0 | -0.027 | -0.024 | 50.064 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 150 | GLN | 0 | -0.055 | -0.002 | 45.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 151 | PHE | 0 | 0.008 | -0.020 | 44.548 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 152 | GLY | 0 | 0.029 | 0.026 | 49.350 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 153 | SER | 0 | -0.044 | -0.029 | 51.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 154 | VAL | 0 | -0.041 | -0.007 | 49.122 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 155 | ALA | 0 | 0.013 | -0.006 | 47.591 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 156 | PRO | 0 | 0.048 | 0.029 | 48.685 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 157 | GLY | 0 | 0.010 | 0.008 | 49.302 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 158 | LEU | 0 | 0.029 | 0.017 | 41.927 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 159 | VAL | 0 | 0.014 | 0.015 | 44.754 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 160 | GLN | 0 | -0.049 | -0.041 | 46.107 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 161 | TYR | 0 | 0.007 | -0.001 | 43.425 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 162 | THR | 0 | -0.043 | -0.027 | 40.747 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 163 | THR | 0 | -0.002 | -0.004 | 41.845 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 164 | ASP | -1 | -0.847 | -0.909 | 43.603 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 165 | TYR | 0 | -0.022 | -0.015 | 40.664 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 166 | LEU | 0 | -0.013 | 0.002 | 36.731 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 167 | PHE | 0 | -0.054 | -0.044 | 37.589 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 168 | ARG | 1 | 0.841 | 0.920 | 40.314 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 169 | ASP | -1 | -0.872 | -0.934 | 39.929 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 170 | LEU | 0 | -0.001 | 0.021 | 33.514 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 171 | TRP | 0 | -0.092 | -0.092 | 31.120 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 172 | LEU | 0 | -0.047 | -0.007 | 35.589 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 173 | ARG | 1 | 0.854 | 0.923 | 33.616 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 174 | PRO | 0 | 0.021 | 0.016 | 33.943 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 175 | ASP | -1 | -0.884 | -0.938 | 30.915 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 176 | LEU | 0 | -0.069 | -0.031 | 25.612 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 177 | ALA | 0 | 0.052 | 0.032 | 27.984 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 178 | PRO | 0 | 0.069 | 0.023 | 29.073 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 179 | ARG | 1 | 0.814 | 0.883 | 21.258 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 180 | ASP | -1 | -0.790 | -0.885 | 24.333 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 181 | ARG | 1 | 0.831 | 0.900 | 25.681 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 182 | SER | 0 | 0.020 | 0.016 | 28.223 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 183 | LEU | 0 | -0.037 | 0.001 | 20.511 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 184 | VAL | 0 | 0.002 | -0.006 | 22.838 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 185 | THR | 0 | -0.003 | -0.008 | 24.641 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 186 | ILE | 0 | -0.009 | -0.012 | 24.208 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 187 | ALA | 0 | 0.003 | 0.007 | 21.403 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 188 | ALA | 0 | 0.018 | 0.018 | 23.234 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 189 | LEU | 0 | -0.026 | -0.004 | 25.461 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 190 | ILE | 0 | -0.010 | -0.012 | 22.886 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 191 | SER | 0 | -0.045 | -0.048 | 22.030 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 192 | VAL | 0 | -0.045 | -0.021 | 23.635 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 193 | GLY | 0 | 0.039 | 0.031 | 26.646 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 194 | GLN | 0 | -0.016 | 0.001 | 28.402 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 195 | VAL | 0 | 0.015 | -0.030 | 29.639 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 196 | GLU | -1 | -0.923 | -0.941 | 31.722 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 197 | GLN | 0 | -0.023 | -0.024 | 33.123 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 198 | ILE | 0 | -0.006 | 0.003 | 27.769 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 199 | THR | 0 | 0.035 | 0.013 | 31.366 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 200 | PHE | 0 | 0.009 | 0.014 | 33.912 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 201 | HIS | 0 | 0.061 | 0.017 | 30.499 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 202 | LEU | 0 | -0.005 | 0.010 | 27.113 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 203 | ASN | 0 | -0.024 | -0.030 | 30.164 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 204 | LYS | 1 | 0.992 | 1.018 | 32.727 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 205 | ALA | 0 | 0.006 | -0.010 | 27.446 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 206 | LEU | 0 | -0.065 | -0.027 | 27.958 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 207 | ASP | -1 | -0.841 | -0.897 | 30.325 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 208 | ASN | 0 | -0.077 | -0.034 | 30.474 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 209 | GLY | 0 | 0.011 | 0.006 | 29.370 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 210 | LEU | 0 | -0.085 | -0.024 | 22.621 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 211 | SER | 0 | -0.023 | -0.034 | 23.072 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 212 | GLU | -1 | -0.742 | -0.863 | 24.780 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 213 | GLU | -1 | -0.824 | -0.888 | 19.955 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 214 | GLN | 0 | 0.056 | 0.027 | 20.123 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 215 | ALA | 0 | 0.014 | 0.005 | 20.462 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 216 | ALA | 0 | -0.006 | -0.004 | 20.896 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 217 | GLU | -1 | -0.783 | -0.852 | 14.654 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 218 | VAL | 0 | -0.015 | -0.001 | 17.089 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 219 | ILE | 0 | -0.008 | -0.007 | 18.842 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 220 | THR | 0 | -0.032 | -0.024 | 14.696 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 221 | HIS | 0 | -0.015 | -0.013 | 11.596 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 222 | LEU | 0 | 0.003 | -0.008 | 15.274 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 223 | ALA | 0 | -0.001 | 0.018 | 17.006 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 224 | PHE | 0 | -0.066 | -0.038 | 11.961 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 225 | TYR | 0 | -0.032 | -0.019 | 11.188 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 226 | ALA | 0 | 0.005 | 0.010 | 16.191 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 227 | GLY | 0 | 0.003 | 0.026 | 18.522 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 228 | TRP | 0 | 0.045 | -0.009 | 15.061 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 229 | PRO | 0 | 0.003 | -0.005 | 20.942 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 230 | ASN | 0 | 0.010 | 0.016 | 22.850 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 231 | ALA | 0 | 0.030 | 0.034 | 20.627 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 232 | MET | 0 | -0.038 | -0.035 | 22.744 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 233 | SER | 0 | -0.018 | -0.020 | 24.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 234 | ALA | 0 | 0.028 | 0.013 | 25.187 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 235 | LEU | 0 | -0.032 | -0.002 | 22.854 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 236 | PRO | 0 | -0.003 | 0.003 | 26.892 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 237 | VAL | 0 | 0.021 | 0.015 | 30.261 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 238 | ALA | 0 | 0.029 | 0.004 | 27.063 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 239 | LYS | 1 | 0.798 | 0.888 | 29.009 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 240 | ALA | 0 | 0.025 | 0.014 | 30.286 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 241 | VAL | 0 | -0.031 | -0.014 | 31.358 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 242 | PHE | 0 | 0.033 | 0.001 | 25.836 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 243 | GLU | -1 | -0.828 | -0.892 | 31.666 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 244 | LYS | 1 | 0.946 | 0.979 | 34.560 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 245 | ARG | 1 | 0.790 | 0.870 | 33.170 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 246 | ARG | 1 | 0.762 | 0.845 | 29.638 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 247 | GLY | 0 | -0.034 | 0.005 | 36.821 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |