FMODB ID: LL2K9
Calculation Name: 2GUJ-A-Xray311
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2GUJ
Chain ID: A
UniProt ID: P54332
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 141 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1227921.135462 |
---|---|
FMO2-HF: Nuclear repulsion | 1173013.144099 |
FMO2-HF: Total energy | -54907.991363 |
FMO2-MP2: Total energy | -55067.184311 |
3D Structure
Ligand structure
Ligand Interaction
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:ACE )
Summations of interaction energy for
fragment #1(A:4:ACE )
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. |
1.088 | 2.297 | 0.009 | -0.572 | -0.649 | -0.001 |
Interaction energy analysis for fragmet #1(A:4:ACE )
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 | GLN | 0 | 0.032 | 0.025 | 3.845 | 0.691 | 1.477 | -0.005 | -0.312 | -0.470 | 0.000 |
4 | A | 7 | ASN | 0 | -0.088 | -0.027 | 3.557 | -0.302 | -0.102 | 0.009 | -0.059 | -0.150 | 0.000 |
5 | A | 8 | THR | 0 | 0.052 | 0.016 | 5.442 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | ILE | 0 | 0.028 | 0.001 | 6.482 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | SER | 0 | -0.045 | -0.028 | 9.947 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | GLY | 0 | 0.063 | 0.028 | 12.575 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | LYS | 1 | 0.971 | 0.985 | 16.315 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | GLU | -1 | -0.904 | -0.984 | 19.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | GLY | 0 | 0.032 | 0.020 | 20.809 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | ARG | 1 | 0.822 | 0.930 | 21.815 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | LEU | 0 | 0.022 | 0.030 | 21.373 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | PHE | 0 | -0.051 | -0.043 | 23.067 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | LEU | 0 | 0.028 | 0.002 | 25.206 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | ASP | -1 | -0.936 | -0.971 | 27.080 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | GLY | 0 | 0.036 | 0.030 | 28.765 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | GLU | -1 | -1.007 | -0.996 | 30.299 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | GLU | -1 | -0.877 | -0.933 | 27.753 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | MET | 0 | -0.036 | -0.012 | 25.828 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ALA | 0 | 0.028 | -0.016 | 24.029 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | HIS | 0 | -0.135 | -0.056 | 24.566 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | ILE | 0 | 0.042 | 0.019 | 18.372 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | LYS | 1 | 0.833 | 0.929 | 21.020 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | THR | 0 | -0.016 | 0.002 | 16.215 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | PHE | 0 | 0.062 | 0.013 | 12.940 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | GLU | -1 | -0.915 | -0.972 | 8.747 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ALA | 0 | -0.022 | -0.011 | 9.034 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | ASN | 0 | -0.011 | -0.022 | 3.771 | -0.604 | -0.387 | 0.005 | -0.191 | -0.032 | -0.001 |
30 | A | 33 | VAL | 0 | -0.011 | 0.013 | 5.851 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | GLU | -1 | -0.888 | -0.945 | 5.276 | 1.846 | 1.846 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LYS | 1 | 0.930 | 0.966 | 4.723 | -1.041 | -1.035 | 0.000 | -0.010 | 0.003 | 0.000 |
33 | A | 36 | ASN | 0 | -0.020 | -0.025 | 6.398 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | LYS | 1 | 0.905 | 0.954 | 9.192 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | SER | 0 | -0.017 | -0.010 | 12.038 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | GLU | -1 | -0.864 | -0.944 | 11.542 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | VAL | 0 | -0.055 | -0.026 | 11.216 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | ASN | 0 | -0.020 | -0.006 | 10.467 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | ILE | 0 | 0.024 | 0.013 | 8.811 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | MET | 0 | 0.064 | 0.057 | 8.685 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | GLY | 0 | -0.007 | -0.022 | 10.779 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | ARG | 1 | 0.871 | 0.950 | 13.187 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ARG | 0 | 0.116 | 0.157 | 14.345 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | MET | 0 | 0.056 | 0.037 | 12.716 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | THR | 0 | -0.077 | -0.055 | 16.818 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | GLY | 0 | -0.033 | -0.005 | 19.280 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | HIS | 0 | 0.005 | 0.022 | 19.708 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | LYN | 0 | -0.043 | -0.041 | 12.790 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | THR | 0 | -0.009 | 0.025 | 15.690 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | THR | 0 | 0.032 | 0.000 | 17.176 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | GLY | 0 | -0.028 | -0.022 | 14.608 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | ALA | 0 | 0.023 | -0.005 | 11.487 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ASN | 0 | 0.019 | 0.045 | 10.778 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | GLY | 0 | 0.059 | -0.001 | 8.800 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | THR | 0 | -0.049 | -0.005 | 7.523 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | GLY | 0 | 0.005 | -0.018 | 7.936 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | THR | 0 | -0.020 | 0.009 | 9.527 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ALA | 0 | 0.043 | 0.020 | 12.206 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | THR | 0 | 0.023 | 0.057 | 15.351 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | PHE | 0 | 0.008 | -0.010 | 18.736 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | TYR | 0 | 0.006 | 0.004 | 22.073 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | LYS | 1 | 0.897 | 0.962 | 24.992 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | VAL | 0 | 0.089 | 0.031 | 26.298 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | THR | 0 | -0.052 | -0.008 | 28.819 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | SER | 0 | 0.122 | 0.034 | 31.439 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | LYS | 1 | 0.926 | 0.965 | 33.266 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | PHE | 0 | 0.074 | 0.040 | 24.553 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | VAL | 0 | 0.076 | 0.060 | 29.161 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | LEU | 0 | -0.010 | -0.006 | 30.324 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | LEU | 0 | -0.035 | -0.017 | 29.236 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | MET | 0 | 0.009 | -0.007 | 24.713 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | MET | 0 | 0.013 | 0.018 | 28.822 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | ASP | -1 | -0.837 | -0.960 | 31.321 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | TYR | 0 | -0.018 | -0.014 | 27.989 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | VAL | 0 | 0.107 | 0.055 | 27.773 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | LYS | 1 | 0.763 | 0.919 | 29.117 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | LYS | 1 | 0.792 | 0.915 | 30.739 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | GLY | 0 | -0.010 | -0.007 | 29.027 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | SER | 0 | -0.082 | -0.056 | 26.673 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | ASP | -1 | -0.787 | -0.850 | 22.059 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | PRO | 0 | -0.071 | -0.027 | 23.865 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | TYR | 0 | 0.043 | 0.027 | 19.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | PHE | 0 | -0.029 | -0.030 | 20.800 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | THR | 0 | 0.009 | 0.021 | 20.577 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | LEU | 0 | -0.003 | -0.004 | 16.674 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | GLN | 0 | 0.017 | -0.002 | 19.030 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ALA | 0 | 0.004 | 0.003 | 18.455 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | VAL | 0 | -0.033 | -0.008 | 20.474 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | LEU | 0 | -0.020 | -0.016 | 14.774 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | ASP | -1 | -0.916 | -0.939 | 15.150 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ASP | -1 | -0.824 | -0.903 | 14.904 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLN | 0 | -0.042 | -0.047 | 16.560 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | SER | 0 | -0.053 | -0.010 | 16.991 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | SER | 0 | 0.022 | 0.010 | 18.871 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | GLY | 0 | -0.036 | -0.005 | 19.588 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ARG | 1 | 0.777 | 0.872 | 18.520 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | GLY | 0 | 0.024 | -0.003 | 22.763 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | THR | 0 | -0.036 | -0.008 | 22.016 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | GLU | -1 | -0.857 | -0.921 | 20.654 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | ARG | 1 | 0.892 | 0.970 | 20.777 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | VAL | 0 | 0.014 | 0.008 | 15.097 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | THR | 0 | -0.053 | -0.026 | 18.362 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | LEU | 0 | -0.018 | -0.013 | 13.031 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | TYR | 0 | -0.044 | -0.031 | 16.666 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | ASP | -1 | -0.805 | -0.929 | 17.127 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | VAL | 0 | -0.004 | 0.025 | 16.064 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | ASN | 0 | 0.031 | -0.003 | 16.426 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | PHE | 0 | -0.029 | -0.019 | 17.055 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | ASP | -1 | -0.878 | -0.932 | 18.792 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | SER | 0 | 0.004 | -0.061 | 21.033 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | ALA | 0 | -0.005 | 0.018 | 24.529 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | LYS | 1 | 0.900 | 0.972 | 16.862 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | ILE | 0 | -0.013 | -0.024 | 21.997 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | ALA | 0 | -0.038 | -0.020 | 24.181 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | SER | 0 | 0.002 | -0.040 | 25.365 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | LEU | 0 | -0.094 | -0.009 | 22.970 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | ASP | -1 | -1.010 | -0.991 | 26.580 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | VAL | 0 | -0.067 | -0.031 | 30.328 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | ASP | -1 | -0.838 | -0.916 | 30.693 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | SER | 0 | -0.099 | -0.038 | 32.454 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | GLU | -1 | -0.961 | -0.991 | 27.198 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ALA | 0 | -0.015 | -0.023 | 26.998 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | LEU | 0 | -0.044 | -0.011 | 20.017 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | GLU | -1 | -0.956 | -0.972 | 19.088 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | GLU | -1 | -0.926 | -0.979 | 20.942 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | GLU | -1 | -0.964 | -1.002 | 14.148 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | VAL | 0 | -0.032 | -0.004 | 16.683 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | PRO | 0 | -0.024 | -0.026 | 13.133 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | PHE | 0 | -0.025 | -0.026 | 12.801 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | THR | 0 | -0.013 | -0.041 | 12.032 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | PHE | 0 | -0.040 | 0.028 | 9.299 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | GLU | -1 | -0.844 | -0.932 | 13.354 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | ASH | 0 | -0.159 | -0.178 | 14.657 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | PHE | 0 | -0.046 | -0.028 | 12.590 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | ASP | -1 | -0.818 | -0.903 | 15.041 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | VAL | 0 | -0.044 | -0.036 | 16.681 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | PRO | 0 | -0.021 | 0.028 | 19.317 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | GLU | -1 | -0.942 | -0.978 | 22.939 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | LYS | 1 | 0.939 | 0.955 | 23.688 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | LEU | 0 | 0.058 | 0.010 | 24.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | NME | 0 | -0.042 | 0.000 | 27.552 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |