![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VR991
Calculation Name: 3IRA-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3IRA
Chain ID: A
UniProt ID: Q8PZ75
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 172 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1963707.944731 |
---|---|
FMO2-HF: Nuclear repulsion | 1892344.291604 |
FMO2-HF: Total energy | -71363.653127 |
FMO2-MP2: Total energy | -71568.193347 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021049/ligand_interaction/ligand_F021049.png)
Ligand Interaction
![ligand interaction](./Kdata/F021049/ligand_interaction/ligand_interaction_F021049.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:0:ALA)
Summations of interaction energy for
fragment #1(A:0:ALA)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
1.765 | 2.875 | 2.15 | -1.073 | -2.185 | -0.004 |
Interaction energy analysis for fragmet #1(A:0:ALA)
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 | 2 | PRO | 0 | -0.032 | 0.001 | 3.874 | 0.318 | 1.346 | -0.012 | -0.384 | -0.632 | 0.001 |
4 | A | 3 | ASN | 0 | 0.052 | 0.027 | 5.843 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | ARG | 1 | 0.942 | 0.941 | 9.095 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | LEU | 0 | -0.003 | 0.012 | 11.206 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ILE | 0 | -0.008 | 0.007 | 7.780 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | LYS | 1 | 0.830 | 0.906 | 10.846 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | GLU | -1 | -0.906 | -0.939 | 14.215 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | LYS | 1 | 0.926 | 0.946 | 15.557 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | SER | 0 | 0.045 | 0.026 | 17.837 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | PRO | 0 | 0.007 | -0.005 | 15.782 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | TYR | 0 | 0.045 | 0.048 | 14.783 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LEU | 0 | 0.029 | 0.001 | 14.686 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | LEU | 0 | -0.023 | -0.009 | 11.797 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | GLN | 0 | -0.058 | -0.016 | 10.074 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | HIS | 0 | -0.042 | -0.027 | 10.102 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ALA | 0 | 0.000 | 0.002 | 8.109 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | TYR | 0 | -0.025 | -0.018 | 2.129 | -0.476 | -0.477 | 2.163 | -0.688 | -1.473 | -0.005 |
20 | A | 19 | ASN | 0 | 0.012 | 0.021 | 5.043 | 0.217 | 0.300 | -0.001 | -0.001 | -0.080 | 0.000 |
21 | A | 20 | PRO | 0 | 0.092 | 0.055 | 7.181 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | VAL | 0 | -0.010 | 0.004 | 8.112 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | ASP | -1 | -0.946 | -0.974 | 10.374 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | TRP | 0 | -0.120 | -0.070 | 10.918 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | TYR | 0 | 0.004 | 0.003 | 13.261 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | PRO | 0 | 0.081 | 0.047 | 15.982 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | TRP | 0 | 0.008 | -0.019 | 18.099 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | GLY | 0 | 0.018 | -0.002 | 21.802 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLU | -1 | -0.964 | -0.986 | 23.454 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | GLU | -1 | -0.856 | -0.928 | 18.814 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | ALA | 0 | 0.043 | 0.037 | 20.063 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | PHE | 0 | 0.022 | -0.012 | 21.302 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | GLU | -1 | -1.007 | -1.002 | 24.556 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | LYS | 1 | 0.899 | 0.948 | 15.928 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | ALA | 0 | 0.029 | 0.015 | 22.532 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ARG | 1 | 0.941 | 0.964 | 23.973 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | LYS | 1 | 0.893 | 0.953 | 22.897 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | GLU | -1 | -0.942 | -0.982 | 20.385 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | ASN | 0 | -0.036 | -0.006 | 24.758 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | LYS | 1 | 0.935 | 0.986 | 19.211 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | PRO | 0 | 0.026 | 0.015 | 24.309 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | VAL | 0 | -0.015 | -0.020 | 22.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | PHE | 0 | -0.001 | 0.013 | 19.630 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | LEU | 0 | -0.018 | -0.015 | 20.299 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | SER | 0 | 0.019 | 0.012 | 18.523 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | ILE | 0 | -0.058 | -0.035 | 20.124 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | GLY | 0 | 0.100 | 0.012 | 20.787 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | TYR | 0 | -0.033 | -0.013 | 21.138 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | SER | 0 | 0.055 | 0.024 | 19.491 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | THR | 0 | -0.064 | -0.029 | 20.453 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | CYS | -1 | -0.819 | -0.881 | 22.203 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | HIS | 0 | 0.000 | -0.013 | 21.707 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | TRP | 0 | -0.018 | -0.024 | 21.836 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | CYS | -1 | -0.822 | -0.902 | 19.416 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | HIS | 0 | -0.083 | -0.033 | 17.308 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | MET | 0 | -0.081 | -0.025 | 17.234 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | MET | 0 | 0.017 | 0.023 | 18.430 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | ALA | 0 | 0.012 | 0.004 | 13.568 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | HIS | 0 | 0.010 | 0.017 | 13.716 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | GLU | -1 | -0.902 | -0.907 | 14.895 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | SER | 0 | -0.036 | -0.037 | 16.403 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | PHE | 0 | 0.002 | -0.004 | 13.003 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | GLU | -1 | -0.921 | -0.968 | 9.277 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ASP | -1 | -0.880 | -0.934 | 10.517 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | GLU | -1 | -0.910 | -0.986 | 7.391 | 1.064 | 1.064 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | GLU | -1 | -0.970 | -0.965 | 11.625 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | VAL | 0 | -0.023 | -0.029 | 15.251 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ALA | 0 | 0.014 | 0.019 | 11.517 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | GLY | 0 | 0.011 | 0.008 | 13.509 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | LEU | 0 | 0.020 | 0.010 | 14.194 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | MET | 0 | -0.065 | -0.040 | 15.642 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ASN | 0 | -0.015 | -0.006 | 11.090 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | GLU | -1 | -0.991 | -0.989 | 15.541 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | ALA | 0 | -0.063 | -0.029 | 18.488 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | PHE | 0 | -0.012 | -0.019 | 19.170 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | VAL | 0 | -0.052 | -0.004 | 18.396 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | SER | 0 | 0.043 | 0.014 | 15.869 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | ILE | 0 | -0.040 | -0.021 | 16.901 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | LYS | 1 | 0.896 | 0.966 | 15.392 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | VAL | 0 | -0.010 | -0.017 | 17.638 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | ASP | -1 | -0.751 | -0.871 | 19.489 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | ARG | 1 | 0.883 | 0.944 | 21.141 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | GLU | -1 | -1.003 | -1.007 | 23.842 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | GLU | -1 | -0.947 | -0.965 | 21.325 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | ARG | 1 | 0.770 | 0.855 | 24.198 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | PRO | 0 | 0.063 | 0.035 | 26.368 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | ASP | -1 | -0.798 | -0.889 | 29.098 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ILE | 0 | -0.014 | -0.006 | 25.419 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | ASP | -1 | -0.793 | -0.902 | 26.925 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | ASN | 0 | 0.002 | 0.006 | 28.285 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | ILE | 0 | -0.033 | -0.007 | 30.998 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | TYR | 0 | 0.029 | -0.010 | 27.770 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | MET | 0 | -0.006 | 0.025 | 29.299 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | THR | 0 | -0.025 | -0.022 | 31.486 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | VAL | 0 | -0.001 | 0.003 | 31.703 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | CYS | 0 | -0.015 | 0.005 | 30.376 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | GLN | 0 | -0.039 | -0.020 | 32.422 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | ILE | 0 | -0.052 | -0.010 | 35.721 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | ILE | 0 | 0.015 | 0.014 | 32.856 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | LEU | 0 | -0.077 | -0.046 | 30.853 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | GLY | 0 | -0.016 | 0.008 | 35.534 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | ARG | 1 | 0.852 | 0.903 | 30.777 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | GLY | 0 | 0.030 | -0.008 | 31.904 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | GLY | 0 | -0.041 | -0.020 | 29.815 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | TRP | 0 | -0.032 | -0.030 | 24.685 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | PRO | 0 | 0.151 | 0.052 | 21.435 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | LEU | 0 | -0.101 | -0.046 | 23.523 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | ASN | 0 | -0.013 | -0.022 | 21.439 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | ILE | 0 | -0.001 | 0.001 | 24.225 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | ILE | 0 | 0.007 | 0.018 | 24.412 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | MET | 0 | -0.042 | -0.010 | 25.869 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | THR | 0 | 0.034 | 0.024 | 27.075 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | PRO | 0 | 0.051 | 0.030 | 26.825 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | GLY | 0 | -0.094 | -0.051 | 28.210 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | LYS | 1 | 0.906 | 0.953 | 27.894 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | LYS | 1 | 0.878 | 0.941 | 30.149 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | PRO | 0 | 0.022 | -0.011 | 30.367 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | PHE | 0 | 0.053 | 0.024 | 28.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | PHE | 0 | 0.031 | 0.014 | 27.223 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | ALA | 0 | 0.005 | 0.010 | 28.486 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | GLY | 0 | 0.004 | -0.008 | 27.248 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | THR | 0 | 0.026 | 0.035 | 26.608 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | TYR | 0 | -0.075 | -0.089 | 21.431 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ILE | 0 | -0.050 | -0.023 | 23.068 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | PRO | 0 | 0.003 | 0.023 | 22.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | LYS | 1 | 1.017 | 1.016 | 17.761 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | ASN | 0 | -0.015 | -0.018 | 21.499 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | THR | 0 | 0.017 | 0.010 | 24.682 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ARG | 1 | 0.892 | 0.962 | 26.250 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | PHE | 0 | 0.010 | -0.008 | 30.790 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | ASN | 0 | -0.031 | -0.014 | 34.093 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | GLN | 0 | 0.034 | 0.007 | 28.757 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | ILE | 0 | 0.035 | 0.030 | 27.665 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | GLY | 0 | 0.030 | 0.007 | 25.269 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | MET | 0 | 0.010 | -0.010 | 19.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | LEU | 0 | -0.010 | -0.003 | 18.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | GLU | -1 | -0.873 | -0.927 | 22.199 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | LEU | 0 | -0.031 | -0.011 | 24.275 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | VAL | 0 | 0.007 | 0.002 | 19.890 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | PRO | 0 | 0.018 | 0.007 | 22.396 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | ARG | 1 | 0.944 | 0.974 | 24.653 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | ILE | 0 | 0.004 | 0.000 | 25.540 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | LYS | 1 | 0.840 | 0.912 | 22.489 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | GLU | -1 | -0.902 | -0.950 | 26.094 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | ILE | 0 | -0.016 | -0.008 | 29.242 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | TRP | 0 | -0.064 | -0.035 | 27.641 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | GLU | -1 | -0.878 | -0.936 | 26.457 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | GLN | 0 | -0.058 | -0.038 | 30.775 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | GLN | 0 | -0.048 | -0.026 | 33.677 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | HIS | 0 | 0.016 | 0.020 | 31.572 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | GLU | -1 | -0.926 | -0.973 | 34.572 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | GLU | -1 | -0.903 | -0.948 | 36.999 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | VAL | 0 | -0.026 | -0.012 | 31.381 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | LEU | 0 | -0.036 | -0.017 | 33.703 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | ASP | -1 | -0.826 | -0.910 | 36.208 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | SER | 0 | -0.020 | -0.016 | 36.205 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | ALA | 0 | -0.028 | -0.026 | 33.962 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | GLU | -1 | -0.932 | -0.957 | 35.687 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | LYS | 1 | 0.765 | 0.885 | 38.798 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | ILE | 0 | -0.038 | -0.004 | 35.540 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | THR | 0 | -0.004 | 0.015 | 38.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | SER | 0 | 0.061 | 0.012 | 36.930 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | THR | 0 | 0.015 | 0.010 | 37.569 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | ILE | 0 | 0.071 | 0.037 | 31.925 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | GLN | 0 | 0.027 | 0.004 | 30.891 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | GLU | -1 | -0.925 | -0.977 | 34.208 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | MET | 0 | 0.016 | 0.023 | 34.730 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | ILE | 0 | -0.043 | -0.011 | 30.003 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | LYS | 1 | 0.884 | 0.939 | 32.964 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | GLU | -1 | -0.948 | -0.982 | 35.075 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | SER | 0 | -0.083 | -0.032 | 32.531 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | SER | 0 | -0.083 | -0.020 | 32.461 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |