FMODB ID: 6YVLZ
Calculation Name: 1UXZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1UXZ
Chain ID: A
UniProt ID: O07653
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptAll |
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 | 131 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1058489.590122 |
---|---|
FMO2-HF: Nuclear repulsion | 1010645.531768 |
FMO2-HF: Total energy | -47844.058354 |
FMO2-MP2: Total energy | -47986.19362 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-28.743 | -30.103 | 20.243 | -9.006 | -9.879 | 0.042 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | ILE | 0 | -0.083 | -0.036 | 2.563 | -6.117 | -2.010 | 1.062 | -2.437 | -2.733 | -0.017 |
4 | A | 4 | ALA | 0 | 0.039 | 0.010 | 4.771 | 0.584 | 0.713 | -0.001 | -0.008 | -0.120 | 0.000 |
5 | A | 5 | THR | 0 | -0.014 | -0.008 | 8.068 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ILE | 0 | -0.014 | -0.001 | 10.695 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLN | 0 | 0.023 | 0.003 | 14.264 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ALA | 0 | 0.023 | 0.011 | 17.577 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLU | -1 | -0.829 | -0.917 | 19.946 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASP | -1 | -0.912 | -0.948 | 19.215 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | HIS | 0 | -0.044 | -0.013 | 20.516 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | SER | 0 | -0.064 | -0.035 | 21.631 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | GLN | 0 | -0.022 | -0.021 | 23.266 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLN | 0 | 0.003 | 0.007 | 25.026 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | SER | 0 | 0.007 | 0.009 | 27.414 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLY | 0 | 0.000 | 0.008 | 29.882 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | THR | 0 | -0.008 | 0.000 | 27.054 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLN | 0 | -0.029 | -0.013 | 29.901 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.011 | -0.026 | 25.368 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLU | -1 | -0.814 | -0.898 | 27.902 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.009 | -0.020 | 27.346 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | THR | 0 | -0.003 | 0.031 | 22.363 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | THR | 0 | -0.023 | -0.032 | 25.704 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASP | -1 | -0.741 | -0.816 | 19.100 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.046 | -0.042 | 18.081 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | -0.022 | -0.012 | 18.899 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | -0.033 | 0.001 | 20.199 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | 0.019 | 0.009 | 21.438 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LYS | 1 | 0.839 | 0.906 | 23.029 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ASN | 0 | -0.023 | -0.016 | 22.869 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | VAL | 0 | -0.002 | 0.003 | 23.296 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLY | 0 | 0.065 | 0.016 | 25.137 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | TYR | 0 | -0.034 | -0.024 | 27.862 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | -0.017 | 0.024 | 24.752 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASP | -1 | -0.820 | -0.934 | 29.033 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ALA | 0 | -0.047 | -0.027 | 30.358 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLY | 0 | -0.066 | -0.050 | 31.046 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASP | -1 | -0.794 | -0.890 | 28.830 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | TRP | 0 | -0.020 | -0.015 | 25.809 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LEU | 0 | -0.022 | 0.006 | 22.238 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | SER | 0 | 0.031 | 0.014 | 21.714 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | TYR | 0 | 0.005 | -0.012 | 17.379 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ALA | 0 | 0.032 | 0.024 | 18.006 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLY | 0 | -0.012 | -0.008 | 19.755 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | -0.045 | -0.026 | 15.608 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | PRO | 0 | -0.016 | -0.002 | 15.039 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | VAL | 0 | 0.005 | 0.010 | 9.129 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASN | 0 | -0.052 | -0.032 | 8.424 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ILE | 0 | 0.029 | 0.023 | 8.164 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | PRO | 0 | 0.000 | -0.001 | 5.415 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | SER | 0 | 0.006 | -0.004 | 8.456 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | SER | 0 | 0.014 | 0.014 | 10.609 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | GLY | 0 | 0.011 | 0.015 | 11.330 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | SER | 0 | -0.036 | -0.017 | 9.548 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | TYR | 0 | -0.041 | -0.045 | 6.277 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | -0.008 | -0.006 | 6.823 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | 0.000 | 0.002 | 8.121 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLU | -1 | -0.812 | -0.907 | 8.210 | -2.267 | -2.267 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | TYR | 0 | 0.010 | -0.035 | 11.885 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.770 | 0.870 | 15.259 | 0.814 | 0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | VAL | 0 | 0.031 | -0.005 | 16.720 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ALA | 0 | 0.021 | 0.020 | 20.265 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | SER | 0 | 0.028 | -0.019 | 23.711 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLN | 0 | -0.055 | -0.009 | 26.897 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | 0.017 | -0.013 | 30.104 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLY | 0 | 0.017 | 0.015 | 27.280 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLY | 0 | -0.042 | -0.018 | 27.768 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | 0.043 | 0.035 | 26.818 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | SER | 0 | -0.041 | -0.040 | 24.171 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | -0.026 | 0.017 | 18.851 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | THR | 0 | 0.006 | -0.021 | 21.599 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | PHE | 0 | 0.023 | 0.009 | 13.891 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLU | -1 | -0.817 | -0.935 | 19.182 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLU | -1 | -0.759 | -0.860 | 17.798 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ALA | 0 | -0.048 | -0.035 | 20.407 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | -0.001 | 0.006 | 22.569 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLY | 0 | -0.031 | 0.006 | 24.741 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | -0.057 | -0.018 | 24.797 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PRO | 0 | -0.024 | -0.013 | 20.402 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | VAL | 0 | 0.019 | 0.005 | 21.501 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | HIS | 0 | -0.049 | -0.034 | 16.171 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLY | 0 | 0.004 | -0.003 | 17.558 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | THR | 0 | -0.025 | -0.013 | 18.808 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ILE | 0 | -0.022 | 0.001 | 16.652 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ALA | 0 | 0.027 | 0.015 | 20.491 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ILE | 0 | 0.009 | -0.002 | 21.421 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | PRO | 0 | -0.027 | -0.003 | 21.441 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ALA | 0 | 0.019 | 0.004 | 24.428 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | THR | 0 | -0.055 | -0.050 | 22.775 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLY | 0 | 0.016 | 0.011 | 25.827 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLY | 0 | 0.012 | -0.002 | 28.155 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | TRP | 0 | 0.022 | 0.007 | 27.365 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLN | 0 | 0.032 | 0.018 | 25.931 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | THR | 0 | -0.042 | -0.001 | 25.032 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | TRP | 0 | -0.041 | 0.004 | 20.183 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | THR | 0 | -0.005 | -0.007 | 18.901 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | THR | 0 | -0.015 | -0.008 | 12.483 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ILE | 0 | -0.019 | 0.022 | 15.732 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | GLN | 0 | 0.013 | -0.007 | 11.141 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | HIS | 0 | -0.011 | 0.011 | 12.959 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | THR | 0 | -0.001 | 0.006 | 10.357 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | VAL | 0 | 0.022 | 0.019 | 11.838 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ASN | 0 | -0.026 | -0.018 | 12.198 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LEU | 0 | -0.006 | 0.012 | 10.665 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | SER | 0 | 0.019 | -0.001 | 13.552 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ALA | 0 | 0.015 | 0.004 | 12.600 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLY | 0 | 0.019 | 0.012 | 12.449 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | SER | 0 | -0.039 | -0.027 | 12.585 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | HIS | 1 | 0.813 | 0.887 | 13.375 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.041 | -0.030 | 15.187 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | PHE | 0 | 0.037 | 0.019 | 12.228 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | GLY | 0 | 0.033 | 0.009 | 17.534 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ILE | 0 | -0.034 | -0.012 | 17.777 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LYS | 1 | 0.877 | 0.941 | 21.580 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ALA | 0 | 0.027 | 0.022 | 24.593 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ASN | 0 | -0.073 | -0.022 | 25.345 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ALA | 0 | 0.015 | 0.013 | 27.845 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLY | 0 | 0.084 | 0.052 | 28.071 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | GLY | 0 | 0.009 | 0.010 | 29.563 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | TRP | 0 | -0.083 | -0.051 | 21.894 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ASN | 0 | 0.002 | 0.007 | 24.944 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LEU | 0 | -0.023 | -0.025 | 18.052 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ASN | 0 | 0.011 | 0.010 | 18.855 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | TRP | 0 | 0.051 | 0.021 | 11.963 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ILE | 0 | 0.003 | 0.008 | 13.540 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ARG | 1 | 0.762 | 0.876 | 7.192 | 2.412 | 2.412 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ILE | 0 | 0.047 | 0.042 | 7.975 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ASN | 0 | -0.004 | -0.019 | 3.873 | -2.382 | -2.126 | 0.000 | -0.082 | -0.174 | 0.000 |
129 | A | 129 | LYS | 1 | 0.907 | 0.943 | 2.205 | -18.070 | -24.597 | 19.168 | -6.089 | -6.552 | 0.062 |
130 | A | 130 | THR | 0 | 0.014 | 0.000 | 3.416 | -2.299 | -1.624 | 0.014 | -0.390 | -0.300 | -0.003 |
131 | A | 131 | HIS | 0 | 0.015 | 0.033 | 5.723 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |