![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Q1LMY
Calculation Name: 3DR5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3DR5
Chain ID: A
UniProt ID: Q8NRD3
Base Structure: X-ray
Registration Date: 2023-03-14
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 | 216 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2357614.428109 |
---|---|
FMO2-HF: Nuclear repulsion | 2276788.919259 |
FMO2-HF: Total energy | -80825.50885 |
FMO2-MP2: Total energy | -81063.540788 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019344/ligand_interaction/ligand_F019344.png)
Ligand Interaction
![ligand interaction](./Kdata/F019344/ligand_interaction/ligand_interaction_F019344.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:3:ASN)
Summations of interaction energy for
fragment #1(A:3:ASN)
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. |
-18.354 | -11.655 | 3.366 | -4.718 | -5.348 | -0.041 |
Interaction energy analysis for fragmet #1(A:3:ASN)
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 | 5 | PHE | 0 | 0.044 | 0.030 | 3.349 | -3.546 | -0.411 | 0.000 | -1.539 | -1.597 | 0.003 |
4 | A | 6 | GLU | -1 | -0.827 | -0.931 | 2.213 | -14.883 | -11.638 | 3.367 | -3.159 | -3.453 | -0.044 |
5 | A | 7 | TYR | 0 | 0.006 | 0.054 | 4.727 | 0.201 | 0.520 | -0.001 | -0.020 | -0.298 | 0.000 |
6 | A | 8 | LEU | 0 | 0.002 | 0.010 | 6.680 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ARG | 1 | 0.954 | 0.975 | 6.735 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | THR | 0 | -0.031 | -0.041 | 8.169 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | TYR | 0 | -0.040 | -0.006 | 10.648 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | VAL | 0 | 0.032 | 0.000 | 12.600 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLU | -1 | -0.910 | -0.965 | 13.019 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | SER | 0 | -0.140 | -0.079 | 14.238 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | THR | 0 | -0.046 | -0.026 | 16.211 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | THR | 0 | -0.052 | -0.012 | 17.757 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLU | -1 | -0.992 | -0.991 | 20.079 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | THR | 0 | -0.030 | -0.015 | 21.957 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ASP | -1 | -0.779 | -0.887 | 24.054 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ALA | 0 | -0.002 | -0.011 | 26.021 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ALA | 0 | 0.014 | 0.004 | 28.192 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | VAL | 0 | -0.004 | -0.006 | 22.953 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ALA | 0 | -0.022 | -0.016 | 23.483 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ARG | 1 | 0.909 | 0.954 | 24.551 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ALA | 0 | 0.011 | -0.006 | 25.885 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ARG | 1 | 0.813 | 0.894 | 18.095 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | GLU | -1 | -0.928 | -0.962 | 22.587 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ASP | -1 | -0.826 | -0.910 | 24.485 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | ALA | 0 | -0.054 | -0.041 | 23.046 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | ALA | 0 | -0.013 | 0.004 | 21.275 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | GLU | -1 | -0.942 | -0.966 | 22.775 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | PHE | 0 | -0.100 | -0.052 | 26.164 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | GLY | 0 | -0.042 | -0.009 | 23.170 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | LEU | 0 | -0.091 | -0.047 | 23.675 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | PRO | 0 | -0.005 | -0.007 | 20.291 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ALA | 0 | 0.031 | 0.007 | 19.414 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | PRO | 0 | -0.006 | 0.008 | 17.271 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ASP | -1 | -0.794 | -0.882 | 12.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | GLU | -1 | -0.738 | -0.853 | 15.599 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | MET | 0 | 0.001 | 0.007 | 11.739 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | THR | 0 | -0.018 | -0.028 | 15.065 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | GLY | 0 | 0.007 | 0.001 | 17.212 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | GLN | 0 | -0.005 | -0.012 | 18.376 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | LEU | 0 | -0.011 | 0.004 | 18.668 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | LEU | 0 | -0.035 | -0.025 | 20.743 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | THR | 0 | 0.003 | -0.013 | 23.373 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | THR | 0 | -0.030 | -0.010 | 22.915 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | LEU | 0 | -0.012 | -0.006 | 23.421 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | ALA | 0 | -0.015 | 0.017 | 26.618 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ALA | 0 | 0.005 | 0.008 | 28.441 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | THR | 0 | -0.110 | -0.049 | 27.395 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | THR | 0 | -0.040 | -0.031 | 29.637 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | ASN | 0 | 0.027 | -0.005 | 32.041 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | GLY | 0 | 0.052 | 0.034 | 35.834 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | ASN | 0 | -0.056 | -0.035 | 37.557 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | GLY | 0 | -0.035 | -0.017 | 40.735 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | SER | 0 | -0.086 | -0.053 | 36.550 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | THR | 0 | 0.009 | -0.007 | 39.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | GLY | 0 | 0.030 | 0.017 | 36.025 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ALA | 0 | -0.019 | 0.001 | 30.916 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | ILE | 0 | -0.016 | -0.009 | 31.753 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ALA | 0 | 0.003 | 0.011 | 28.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | ILE | 0 | -0.032 | -0.031 | 28.710 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | THR | 0 | 0.040 | 0.007 | 24.646 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | PRO | 0 | 0.055 | 0.029 | 25.802 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | ALA | 0 | 0.036 | 0.034 | 24.513 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ALA | 0 | -0.021 | -0.026 | 26.101 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLY | 0 | 0.028 | 0.011 | 28.680 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | LEU | 0 | 0.047 | 0.030 | 20.870 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | VAL | 0 | 0.001 | -0.004 | 23.099 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | GLY | 0 | 0.021 | -0.019 | 25.098 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | LEU | 0 | 0.009 | 0.009 | 26.923 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | TYR | 0 | -0.046 | -0.028 | 20.463 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ILE | 0 | -0.008 | -0.001 | 25.748 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | LEU | 0 | -0.064 | -0.046 | 28.104 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ASN | 0 | 0.015 | 0.021 | 26.440 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | GLY | 0 | -0.023 | -0.001 | 29.379 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | LEU | 0 | -0.058 | -0.029 | 30.223 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ALA | 0 | 0.031 | 0.030 | 32.938 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | ASP | -1 | -0.882 | -0.950 | 36.454 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ASN | 0 | -0.120 | -0.052 | 38.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | THR | 0 | 0.005 | 0.005 | 36.599 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | THR | 0 | -0.047 | -0.028 | 37.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | LEU | 0 | 0.030 | 0.034 | 30.802 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | THR | 0 | -0.038 | -0.037 | 34.461 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | CYS | 0 | -0.021 | -0.002 | 32.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ILE | 0 | -0.017 | -0.012 | 32.383 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | ASP | -1 | -0.744 | -0.871 | 31.134 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | PRO | 0 | -0.036 | -0.018 | 33.019 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | GLU | -1 | -0.843 | -0.908 | 33.156 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | SER | 0 | -0.036 | -0.030 | 35.473 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | GLU | -1 | -0.918 | -0.964 | 33.391 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | HIS | 1 | 0.915 | 0.941 | 30.113 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | GLN | 0 | 0.023 | 0.026 | 33.028 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ARG | 1 | 0.876 | 0.920 | 35.803 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | GLN | 0 | 0.054 | 0.023 | 30.460 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ALA | 0 | 0.011 | 0.015 | 31.764 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | LYS | 1 | 0.892 | 0.937 | 32.723 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ALA | 0 | -0.059 | -0.017 | 34.516 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | LEU | 0 | 0.096 | 0.070 | 28.716 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | PHE | 0 | -0.036 | -0.021 | 30.574 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ARG | 1 | 0.908 | 0.957 | 34.272 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLU | -1 | -0.969 | -0.987 | 33.627 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | ALA | 0 | 0.031 | 0.032 | 32.010 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | GLY | 0 | -0.008 | -0.004 | 33.924 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | TYR | 0 | -0.036 | -0.018 | 31.315 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | SER | 0 | -0.012 | -0.030 | 37.302 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | PRO | 0 | 0.024 | -0.018 | 39.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | SER | 0 | -0.024 | 0.019 | 41.100 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ARG | 1 | 0.920 | 0.974 | 35.543 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | VAL | 0 | 0.024 | 0.027 | 34.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | ARG | 1 | 0.913 | 0.973 | 37.065 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | PHE | 0 | -0.009 | -0.013 | 33.151 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | LEU | 0 | -0.021 | -0.008 | 36.965 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | LEU | 0 | -0.009 | -0.008 | 37.138 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | SER | 0 | -0.024 | -0.019 | 37.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | ARG | 1 | 0.988 | 1.013 | 35.388 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | PRO | 0 | 0.061 | 0.004 | 31.542 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | LEU | 0 | 0.011 | -0.014 | 32.888 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | ASP | -1 | -0.897 | -0.920 | 36.104 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | VAL | 0 | -0.019 | -0.027 | 37.376 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | MET | 0 | 0.020 | 0.021 | 32.869 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | SER | 0 | -0.040 | -0.008 | 38.282 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ARG | 1 | 0.875 | 0.917 | 41.452 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | LEU | 0 | -0.046 | 0.006 | 37.625 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ALA | 0 | 0.006 | 0.002 | 41.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ASN | 0 | 0.047 | 0.000 | 40.726 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | ASP | -1 | -0.926 | -0.971 | 39.483 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | SER | 0 | -0.003 | 0.011 | 39.401 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | TYR | 0 | -0.016 | -0.004 | 34.734 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | GLN | 0 | 0.075 | 0.061 | 32.591 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | LEU | 0 | 0.008 | -0.003 | 26.639 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | VAL | 0 | -0.011 | 0.003 | 29.331 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | PHE | 0 | 0.045 | 0.030 | 21.440 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | GLY | 0 | 0.002 | -0.007 | 25.350 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | GLN | 0 | -0.032 | -0.017 | 19.956 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | VAL | 0 | -0.023 | -0.021 | 24.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | SER | 0 | 0.045 | 0.023 | 24.059 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | PRO | 0 | 0.062 | 0.015 | 22.685 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | MET | 0 | -0.036 | -0.023 | 24.803 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ASP | -1 | -0.922 | -0.953 | 28.050 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | LEU | 0 | -0.033 | -0.008 | 23.044 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | LYS | 1 | 0.981 | 0.997 | 27.659 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ALA | 0 | 0.026 | 0.017 | 30.391 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | LEU | 0 | 0.009 | -0.004 | 27.603 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | VAL | 0 | 0.007 | 0.010 | 28.500 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | ASP | -1 | -0.864 | -0.931 | 31.147 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | ALA | 0 | -0.054 | -0.025 | 34.275 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | ALA | 0 | 0.015 | -0.013 | 31.734 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | TRP | 0 | -0.002 | 0.012 | 30.684 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | PRO | 0 | -0.017 | -0.007 | 34.649 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | LEU | 0 | 0.022 | 0.018 | 35.636 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | LEU | 0 | -0.010 | 0.014 | 30.805 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ARG | 1 | 0.907 | 0.979 | 35.432 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ARG | 1 | 0.908 | 0.939 | 35.109 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | GLY | 0 | -0.045 | -0.018 | 33.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | GLY | 0 | -0.021 | -0.007 | 32.122 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ALA | 0 | 0.002 | -0.003 | 26.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | LEU | 0 | 0.002 | 0.018 | 27.043 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | VAL | 0 | -0.017 | -0.021 | 21.873 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | LEU | 0 | -0.021 | -0.016 | 22.798 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ALA | 0 | 0.052 | 0.008 | 19.308 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | ASP | -1 | -0.856 | -0.939 | 16.262 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | ALA | 0 | -0.008 | 0.002 | 17.707 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | LEU | 0 | -0.035 | -0.001 | 16.051 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | LEU | 0 | -0.010 | 0.003 | 16.305 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | ASP | -1 | -0.861 | -0.951 | 11.158 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | GLY | 0 | -0.077 | -0.029 | 12.216 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | THR | 0 | -0.098 | -0.049 | 14.633 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | ILE | 0 | -0.061 | -0.039 | 16.422 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ALA | 0 | -0.003 | -0.017 | 18.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ASP | -1 | -0.832 | -0.919 | 17.436 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLN | 0 | -0.053 | -0.024 | 20.588 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | THR | 0 | -0.024 | -0.017 | 20.022 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ARG | 1 | 0.974 | 0.994 | 15.075 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | LYS | 1 | 0.889 | 0.956 | 21.803 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | ASP | -1 | -0.806 | -0.908 | 23.206 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | ARG | 1 | 0.770 | 0.858 | 23.693 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | ASP | -1 | -0.763 | -0.888 | 23.310 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | THR | 0 | 0.011 | 0.013 | 21.156 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | GLN | 0 | -0.044 | -0.019 | 22.923 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | ALA | 0 | 0.012 | 0.024 | 26.300 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | ALA | 0 | 0.041 | 0.008 | 21.724 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | ARG | 0 | 0.029 | 0.031 | 21.984 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | ASP | -1 | -0.919 | -0.950 | 24.403 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ALA | 0 | 0.020 | 0.016 | 25.231 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ASP | -1 | -0.812 | -0.892 | 22.143 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | GLU | -1 | -0.991 | -1.003 | 24.678 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | TYR | 0 | -0.032 | -0.022 | 27.410 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | -0.006 | -0.008 | 25.223 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | ARG | 1 | 0.787 | 0.867 | 23.850 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | SER | 0 | -0.082 | -0.035 | 28.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | ILE | 0 | 0.002 | 0.011 | 30.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | GLU | -1 | -0.928 | -0.966 | 32.545 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | GLY | 0 | -0.045 | -0.021 | 34.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | ALA | 0 | 0.008 | 0.006 | 30.194 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | HIS | 0 | -0.052 | -0.020 | 27.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | VAL | 0 | 0.031 | 0.009 | 23.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | ALA | 0 | -0.019 | 0.001 | 21.171 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | ARG | 1 | 0.867 | 0.930 | 18.278 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | LEU | 0 | -0.009 | -0.012 | 15.708 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | PRO | 0 | 0.010 | 0.010 | 10.172 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | LEU | 0 | 0.000 | -0.001 | 10.916 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | GLY | 0 | 0.034 | 0.028 | 12.281 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | ALA | 0 | 0.023 | 0.029 | 11.518 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | GLY | 0 | -0.009 | -0.025 | 13.502 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | LEU | 0 | -0.021 | -0.005 | 14.827 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | THR | 0 | 0.040 | 0.012 | 17.722 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | VAL | 0 | -0.025 | -0.011 | 20.966 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | VAL | 0 | 0.032 | 0.008 | 23.433 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | THR | 0 | -0.033 | -0.025 | 26.783 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | LYS | 1 | 0.852 | 0.927 | 29.358 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | ALA | 0 | 0.039 | 0.030 | 33.044 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | LEU | 0 | 0.006 | -0.014 | 34.188 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | GLU | -1 | -1.027 | -1.011 | 37.195 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | HIS | 0 | 0.018 | 0.002 | 34.832 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | HIS | 0 | 0.036 | 0.032 | 39.836 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | HIS | 0 | -0.020 | -0.009 | 38.188 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |