FMODB ID: R9K28
Calculation Name: 5E2C-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5E2C
Chain ID: A
UniProt ID: A5U5N4
Base Structure: X-ray
Registration Date: 2023-06-26
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 | 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 | 130 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1030792.386315 |
---|---|
FMO2-HF: Nuclear repulsion | 983722.470216 |
FMO2-HF: Total energy | -47069.916099 |
FMO2-MP2: Total energy | -47209.629431 |
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:ASN)
Summations of interaction energy for
fragment #1(A:4: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. |
-42.839 | -39.157 | 18.629 | -8.688 | -13.625 | 0.048 |
Interaction energy analysis for fragmet #1(A:4: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 | 6 | ARG | 1 | 0.853 | 0.931 | 2.237 | -10.495 | -8.615 | 4.410 | -2.492 | -3.798 | 0.029 |
4 | A | 7 | ARG | 1 | 0.885 | 0.914 | 1.864 | -9.176 | -10.642 | 14.162 | -4.822 | -7.875 | 0.024 |
5 | A | 8 | ASP | -1 | -0.850 | -0.914 | 3.615 | -7.596 | -6.025 | 0.031 | -0.736 | -0.866 | -0.001 |
6 | A | 9 | LYS | 1 | 0.889 | 0.937 | 5.335 | -3.471 | -3.366 | -0.001 | -0.005 | -0.098 | 0.000 |
7 | A | 10 | LEU | 0 | 0.009 | -0.002 | 6.557 | -0.719 | -0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | LYS | 1 | 0.852 | 0.936 | 5.891 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ALA | 0 | 0.008 | 0.012 | 9.627 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | GLN | 0 | -0.006 | -0.007 | 11.436 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | ILE | 0 | -0.022 | -0.011 | 10.329 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | ALA | 0 | 0.026 | 0.012 | 13.771 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | ALA | 0 | -0.060 | -0.023 | 15.657 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | SER | 0 | -0.053 | -0.016 | 16.772 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | GLY | 0 | -0.057 | -0.023 | 18.746 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | LEU | 0 | -0.063 | -0.032 | 16.260 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | ASP | -1 | -0.809 | -0.906 | 16.411 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | ALA | 0 | -0.021 | -0.013 | 13.282 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | MET | 0 | -0.030 | -0.003 | 12.214 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | LEU | 0 | -0.005 | 0.007 | 12.543 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ILE | 0 | -0.068 | -0.044 | 9.783 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | SER | 0 | -0.015 | -0.041 | 13.285 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | ASP | -1 | -0.823 | -0.884 | 14.878 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | LEU | 0 | 0.059 | 0.010 | 13.555 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | ILE | 0 | -0.064 | -0.020 | 12.355 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | ASN | 0 | 0.005 | -0.009 | 10.603 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | VAL | 0 | 0.026 | 0.024 | 8.947 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ARG | 1 | 0.966 | 1.001 | 7.915 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | TYR | 0 | -0.074 | -0.038 | 6.776 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | LEU | 0 | 0.035 | 0.017 | 4.431 | 0.520 | 0.739 | -0.001 | -0.019 | -0.200 | 0.000 |
31 | A | 34 | SER | 0 | -0.021 | -0.012 | 3.766 | -0.114 | 0.344 | 0.018 | -0.205 | -0.271 | -0.001 |
32 | A | 35 | GLY | 0 | 0.019 | 0.023 | 5.201 | -1.210 | -1.124 | -0.001 | -0.001 | -0.084 | 0.000 |
33 | A | 36 | PHE | 0 | -0.024 | -0.009 | 6.576 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | SER | 0 | -0.019 | -0.024 | 9.821 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | GLY | 0 | -0.009 | 0.009 | 12.723 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | SER | 0 | -0.011 | -0.008 | 15.498 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | ASN | 0 | -0.050 | -0.039 | 17.660 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | GLY | 0 | 0.016 | 0.016 | 14.569 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | ALA | 0 | -0.012 | 0.014 | 14.214 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | LEU | 0 | -0.003 | -0.003 | 6.964 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | LEU | 0 | -0.010 | 0.016 | 11.156 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | VAL | 0 | 0.008 | -0.007 | 7.107 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | PHE | 0 | 0.009 | -0.002 | 9.343 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | ALA | 0 | 0.032 | 0.004 | 9.854 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | ASP | -1 | -0.843 | -0.907 | 11.086 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | GLU | -1 | -0.907 | -0.970 | 8.511 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | ARG | 1 | 0.812 | 0.920 | 8.942 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | ASP | -1 | -0.882 | -0.937 | 6.786 | -2.429 | -2.429 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ALA | 0 | -0.072 | -0.047 | 6.189 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | VAL | 0 | 0.021 | 0.020 | 7.928 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | LEU | 0 | -0.024 | -0.004 | 9.843 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | ALA | 0 | 0.026 | 0.022 | 11.707 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | THR | 0 | -0.008 | -0.036 | 15.357 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | ASP | -1 | -0.708 | -0.823 | 17.207 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | GLY | 0 | 0.000 | -0.027 | 19.797 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | ARG | 1 | 0.810 | 0.887 | 21.648 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | TYR | 0 | -0.004 | -0.014 | 16.634 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ARG | 1 | 0.986 | 1.009 | 16.559 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | THR | 0 | 0.029 | 0.003 | 16.593 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | GLN | 0 | 0.010 | 0.005 | 14.159 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | ALA | 0 | 0.048 | 0.015 | 12.221 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ALA | 0 | -0.009 | 0.007 | 11.386 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | SER | 0 | -0.066 | -0.031 | 12.189 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | GLN | 0 | -0.010 | -0.023 | 9.738 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | ALA | 0 | 0.007 | 0.011 | 6.930 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | PRO | 0 | -0.019 | -0.008 | 7.752 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ASP | -1 | -0.874 | -0.928 | 3.559 | -10.271 | -9.442 | 0.011 | -0.408 | -0.433 | -0.003 |
68 | A | 71 | LEU | 0 | -0.051 | -0.011 | 5.435 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | GLU | -1 | -0.782 | -0.865 | 8.167 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | VAL | 0 | -0.029 | -0.029 | 11.499 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | ALA | 0 | 0.009 | 0.017 | 13.702 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | ILE | 0 | -0.087 | -0.059 | 16.995 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | GLU | -1 | -0.889 | -0.956 | 19.749 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ARG | 1 | 0.918 | 0.955 | 21.892 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | ALA | 0 | 0.004 | 0.000 | 23.371 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | VAL | 0 | 0.024 | 0.019 | 17.699 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | GLY | 0 | 0.067 | 0.036 | 18.326 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ARG | 1 | 0.977 | 0.982 | 19.387 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | TYR | 0 | 0.015 | 0.023 | 17.012 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | LEU | 0 | 0.023 | 0.006 | 13.803 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | ALA | 0 | 0.030 | 0.014 | 17.434 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | GLY | 0 | 0.019 | 0.008 | 19.645 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | ARG | 1 | 0.798 | 0.873 | 15.108 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | ALA | 0 | 0.013 | 0.005 | 16.954 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | GLY | 0 | 0.035 | 0.012 | 18.074 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | GLU | -1 | -1.028 | -1.017 | 20.933 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ALA | 0 | -0.061 | -0.018 | 17.253 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | GLY | 0 | -0.010 | -0.001 | 19.247 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | VAL | 0 | -0.041 | -0.010 | 16.552 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | GLY | 0 | 0.074 | 0.052 | 19.506 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | LYS | 1 | 0.906 | 0.963 | 20.426 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | LEU | 0 | 0.021 | 0.014 | 16.204 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | GLY | 0 | 0.022 | 0.009 | 16.997 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | PHE | 0 | 0.017 | -0.002 | 17.110 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | GLU | -1 | -0.708 | -0.857 | 14.457 | 0.715 | 0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | SER | 0 | 0.016 | -0.002 | 18.531 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | HIS | 0 | -0.059 | -0.008 | 16.859 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | VAL | 0 | -0.023 | -0.012 | 18.402 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | VAL | 0 | -0.041 | -0.005 | 20.126 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | THR | 0 | 0.016 | 0.011 | 22.676 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | VAL | 0 | 0.037 | 0.004 | 26.447 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | ASP | -1 | -0.846 | -0.915 | 29.186 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | GLY | 0 | -0.048 | -0.029 | 25.411 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | LEU | 0 | -0.007 | -0.016 | 24.408 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | ASP | -1 | -0.861 | -0.920 | 26.067 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | ALA | 0 | -0.070 | -0.036 | 26.039 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | LEU | 0 | -0.069 | -0.043 | 21.040 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ALA | 0 | 0.027 | 0.006 | 24.217 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | GLY | 0 | 0.022 | 0.016 | 26.855 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | ALA | 0 | -0.107 | -0.055 | 23.899 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | LEU | 0 | -0.021 | -0.011 | 21.768 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | GLU | -1 | -0.931 | -0.950 | 25.792 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | GLY | 0 | -0.040 | -0.021 | 29.454 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | LYS | 1 | 0.894 | 0.957 | 24.937 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | ASN | 0 | -0.037 | -0.021 | 26.596 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | THR | 0 | 0.007 | -0.010 | 21.198 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | GLU | -1 | -0.956 | -0.974 | 23.722 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | LEU | 0 | -0.028 | -0.011 | 21.117 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | VAL | 0 | 0.005 | -0.004 | 21.005 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | ARG | 1 | 0.923 | 0.953 | 20.591 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | ALA | 0 | 0.061 | 0.034 | 16.935 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | SER | 0 | -0.021 | -0.042 | 16.866 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | GLY | 0 | 0.026 | 0.023 | 16.582 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | THR | 0 | 0.002 | -0.003 | 12.480 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | VAL | 0 | 0.003 | 0.013 | 9.011 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | GLU | -1 | -0.873 | -0.949 | 11.083 | 1.168 | 1.168 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | SER | 0 | -0.071 | -0.049 | 13.050 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | LEU | 0 | -0.035 | -0.022 | 7.216 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ARG | 1 | 0.785 | 0.897 | 10.480 | -1.249 | -1.249 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | GLU | -1 | -0.939 | -0.961 | 12.621 | 1.173 | 1.173 | 0.000 | 0.000 | 0.000 | 0.000 |